Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF7 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:-.4264,.0434,-1.4168;-.2469,.7871,-.8104;-.2566,-.7358,-.8535;1.9057,-.7372,.8734;-1.6135,-.1409,1.8944;-1.0866,.6641,1.7934;-3.1205,.0214,-.4791;-3.5752,.837,-.6928;-2.2956,-.0747,1.2007;-2.3163,.0172,-1.0251;2.4045,.0741,.7053;2.5839,.0547,-.2533;.0934,-1.7617,.6846;-.1327,-2.6886,.7746;-.5486,-1.2557,1.2495;2.338,.0503,-2.103;2.5866,-.7442,-2.5772;1.3663,.0755,-2.1212;.3286,1.7153,.7231;1.169,1.1927,.8137;.5782,2.6405,.7286; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071364/Gau-28741.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071364/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF7/o #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/ CONF7 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 3 4 5 5 5 7 7 7 11 11 12 13 13 16 16 19 19 2 3 10 18 19 13 11 6 9 15 8 9 10 12 20 16 14 15 17 18 20 21 0.9762 0.9763 1.9303 1.9263 1.8826 1.8817 0.9671 0.9674 0.9751 1.6711 0.9579 1.8738 0.972 0.9755 1.6702 1.866 0.9583 0.9936 0.9581 0.9723 0.9938 0.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 1 1 6 6 9 8 8 9 5 1 4 4 12 11 3 3 14 12 12 17 1 2 2 20 1 1 1 1 1 2 3 5 5 5 7 7 7 9 10 11 11 11 12 13 13 13 16 16 16 18 19 19 19 3 10 18 10 18 19 13 9 15 15 9 10 10 7 7 12 20 20 16 14 15 15 17 18 18 16 20 21 21 102.5739 93.687 92.4832 92.4263 93.584 159.676 159.891 104.4906 99.657 102.4997 116.9124 105.7244 98.0008 161.65 157.5053 104.4147 99.733 102.3046 161.8036 124.0702 93.8346 106.6593 117.2863 98.6344 105.7596 157.3473 94.2132 124.0796 106.6696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 10 5 11 10 5 11 1 15 20 1 15 20 18 13 19 18 13 19 2 1 1 2 1 1 -1 -1 -1 -2 -2 -2 186.1702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.318 166.5333 187.547 177.6504 177.8915 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 3 10 18 2 10 18 2 3 2 3 1 1 1 1 6 15 6 6 9 9 8 10 8 9 4 20 4 4 12 12 11 11 12 17 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 12 12 16 16 2 2 2 3 3 3 10 10 18 18 19 19 13 13 9 9 13 13 13 13 9 9 10 10 12 12 19 19 19 19 16 16 18 18 19 19 19 13 13 13 7 7 16 16 20 21 14 15 7 7 3 14 3 14 5 5 1 1 16 16 2 21 2 21 17 18 1 1 10.094 103.4097 -84.1372 9.4785 -84.8455 102.8293 -47.1768 55.5955 55.9331 -46.8374 41.9962 155.3937 155.4386 42.3477 63.9239 -39.6537 -64.3508 170.3685 41.5681 -83.7126 -115.0644 -2.8386 115.3306 -5.6281 63.6635 -39.9116 -64.8228 169.6851 41.0236 -84.4685 -114.5066 -1.7113 -6.4263 115.2188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 394.7355109044 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.17D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 20 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00327 0.00463 0.00615 0.00739 0.00833 0.00929 0.01218 0.01794 0.01951 0.02220 0.02773 0.02798 0.02858 0.03255 0.04328 0.04422 0.04962 0.05291 0.05521 0.05652 0.05918 0.06496 0.06876 0.07268 0.07630 0.07989 0.08565 0.09363 0.09584 0.10251 0.10889 0.11204 0.12428 0.12988 0.16765 0.17264 0.17967 0.18927 0.19544 0.22151 0.23032 0.45766 0.48128 0.48382 0.49959 0.51385 0.51784 0.52511 0.53217 0.54215 0.55517 0.55888 0.55904 0.56010 0.57856 0.81939 -4.91502178e-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 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 1.84854 1.84850 3.57520 3.57541 3.57623 3.57700 1.83806 1.83805 1.84309 3.20133 1.81551 3.56898 1.84575 1.84307 3.20113 3.56921 1.81695 1.88194 1.81550 1.84574 1.88196 1.81695 1.80053 1.66445 1.65071 1.65099 1.66443 2.78424 2.78376 1.82829 1.76191 1.84381 2.35478 1.87109 1.76030 2.72925 2.67818 1.82826 1.76193 1.84374 2.72913 2.24290 1.61908 1.87267 2.35498 1.76038 1.87108 2.67825 1.61930 2.24255 1.87270 3.31516 2.85726 2.85715 3.36169 3.04551 3.04549 0.16064 1.83622 -1.52547 0.16059 -1.52560 1.83589 -1.00541 0.80467 0.80513 -1.00492 0.77258 2.77563 2.77571 0.77276 1.25779 -0.59443 -1.10662 2.91023 0.75655 -1.50978 -2.52374 -0.28851 2.66268 0.14422 1.25829 -0.59391 -1.10645 2.91071 0.75666 -1.50937 -2.52432 -0.28879 0.14352 2.66229 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00056 0.00049 -0.00030 -0.00033 0.00000 0.00001 -0.00000 -0.00011 0.00000 0.00010 -0.00002 -0.00001 0.00001 0.00005 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00013 0.00027 0.00018 -0.00014 0.00008 0.00009 -0.00004 0.00018 0.00015 -0.00002 -0.00005 -0.00014 0.00009 -0.00008 -0.00007 0.00020 0.00018 0.00010 -0.00016 0.00002 0.00004 -0.00004 -0.00017 -0.00004 -0.00009 -0.00003 -0.00011 0.00003 0.00015 -0.00013 -0.00016 0.00008 0.00005 -0.00001 -0.00011 0.00004 -0.00004 -0.00012 -0.00004 0.00013 -0.00018 -0.00015 -0.00032 -0.00036 0.00013 0.00011 0.00007 0.00007 -0.00023 -0.00047 0.00003 0.00023 0.00005 0.00025 0.00084 0.00054 -0.00026 -0.00009 -0.00033 -0.00059 0.00004 0.00021 0.00004 0.00021 0.00094 0.00059 0.00007 -0.00014 -0.00000 -0.00001 0.00004 0.00002 0.00016 0.00009 -0.00000 -0.00001 -0.00000 -0.00017 0.00000 -0.00006 -0.00000 0.00001 -0.00015 -0.00009 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00005 -0.00005 -0.00002 0.00001 0.00002 -0.00001 0.00017 -0.00001 0.00006 0.00002 0.00003 -0.00002 -0.00001 0.00005 0.00016 -0.00000 -0.00002 0.00003 0.00007 -0.00000 0.00005 0.00004 0.00002 -0.00001 0.00004 0.00004 -0.00001 -0.00006 -0.00009 -0.00006 -0.00008 -0.00007 -0.00003 0.00004 -0.00001 0.00007 0.00004 0.00006 -0.00001 -0.00004 -0.00001 -0.00006 -0.00008 -0.00004 0.00000 0.00006 -0.00001 0.00004 -0.00014 0.00004 -0.00002 0.00006 0.00000 -0.00009 0.00005 0.00011 -0.00001 0.00002 -0.00017 -0.00002 -0.00008 0.00007 0.00001 -0.00006 0.00007 0.00004 0.00015 0.00000 0.00000 0.00060 0.00051 -0.00015 -0.00025 0.00000 -0.00000 -0.00000 -0.00028 0.00000 0.00004 -0.00002 0.00000 -0.00014 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00014 0.00023 0.00012 -0.00016 0.00009 0.00010 -0.00005 0.00036 0.00014 0.00005 -0.00003 -0.00010 0.00008 -0.00009 -0.00002 0.00036 0.00018 0.00009 -0.00013 0.00009 0.00004 0.00001 -0.00013 -0.00002 -0.00010 0.00002 -0.00006 0.00002 0.00009 -0.00022 -0.00022 -0.00000 -0.00002 -0.00004 -0.00007 0.00003 0.00003 -0.00008 0.00002 0.00012 -0.00021 -0.00016 -0.00037 -0.00044 0.00009 0.00011 0.00013 0.00006 -0.00019 -0.00061 0.00007 0.00021 0.00012 0.00025 0.00075 0.00060 -0.00015 -0.00010 -0.00030 -0.00076 0.00002 0.00013 0.00011 0.00022 0.00088 0.00066 0.00011 0.00000 1.84854 1.84851 3.57581 3.57592 3.57608 3.57675 1.83806 1.83805 1.84308 3.20106 1.81551 3.56902 1.84573 1.84308 3.20099 3.56917 1.81695 1.88196 1.81551 1.84573 1.88197 1.81695 1.80059 1.66431 1.65094 1.65111 1.66427 2.78433 2.78386 1.82824 1.76227 1.84396 2.35483 1.87107 1.76019 2.72933 2.67809 1.82824 1.76229 1.84392 2.72921 2.24277 1.61917 1.87270 2.35499 1.76025 1.87106 2.67815 1.61932 2.24248 1.87273 3.31525 2.85704 2.85693 3.36169 3.04549 3.04545 0.16057 1.83625 -1.52544 0.16051 -1.52558 1.83601 -1.00563 0.80451 0.80476 -1.00536 0.77267 2.77574 2.77584 0.77282 1.25760 -0.59504 -1.10655 2.91044 0.75666 -1.50953 -2.52299 -0.28791 2.66253 0.14412 1.25799 -0.59467 -1.10643 2.91084 0.75677 -1.50915 -2.52344 -0.28813 0.14363 2.66229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.001264 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.422017e-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 3 4 5 5 5 7 7 7 11 11 12 13 13 16 16 19 19 2 3 10 18 19 13 11 6 9 15 8 9 10 12 20 16 14 15 17 18 20 21 0.9782 0.9782 1.8919 1.892 1.8925 1.8929 0.9727 0.9727 0.9753 1.6941 0.9607 1.8886 0.9767 0.9753 1.694 1.8887 0.9615 0.9959 0.9607 0.9767 0.9959 0.9615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 1 1 6 6 9 8 8 9 5 1 4 4 12 11 3 3 14 12 12 17 1 2 2 20 1 1 1 1 1 2 3 5 5 5 7 7 7 9 10 11 11 11 12 13 13 13 16 16 16 18 19 19 19 3 10 18 10 18 19 13 9 15 15 9 10 10 7 7 12 20 20 16 14 15 15 17 18 18 16 20 21 21 103.163 95.3658 94.579 94.5948 95.3648 159.5252 159.4975 104.7535 100.95 105.6426 134.919 107.2058 100.8575 156.3747 153.4485 104.7514 100.9513 105.6385 156.3674 128.5088 92.7663 107.2959 134.9303 100.8624 107.205 153.4524 92.7791 128.4884 107.2979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 10 5 11 10 5 1 15 20 1 15 18 13 19 18 13 2 1 1 2 1 -1 -1 -1 -2 -2 189.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.7087 163.7029 192.6109 174.495 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 3 10 18 2 10 18 2 3 2 3 1 1 1 1 6 15 6 6 9 9 8 10 8 9 4 20 4 4 12 12 11 11 12 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 12 12 16 2 2 2 3 3 3 10 10 18 18 19 19 13 13 9 9 13 13 13 13 9 9 10 10 12 12 19 19 19 19 16 16 18 19 19 19 13 13 13 7 7 16 16 20 21 14 15 7 7 3 14 3 14 5 5 1 1 16 16 2 21 2 21 17 18 1 9.2038 105.2078 -87.4031 9.2013 -87.4105 105.1887 -57.6058 46.1043 46.1306 -57.5777 44.2658 159.0321 159.0365 44.2759 72.0661 -34.0582 -63.4045 166.7441 43.347 -86.5043 -144.5996 -16.5304 152.5602 8.2632 72.0947 -34.0288 -63.395 166.7713 43.3532 -86.4804 -144.6329 -16.5465 8.2229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194062554 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:-.4263,.0434,-1.4168;-.2469,.7871,-.8104;-.2566,-.7358,-.8535;1.9057,-.7372,.8734;-1.6135,-.1409,1.8944;-1.0866,.6641,1.7934;-3.1205,.0214,-.4791;-3.5752,.837,-.6928;-2.2956,-.0747,1.2007;-2.3163,.0172,-1.0251;2.4045,.0741,.7053;2.5839,.0547,-.2533;.0934,-1.7617,.6846;-.1327,-2.6886,.7746;-.5486,-1.2557,1.2495;2.338,.0503,-2.103;2.5866,-.7442,-2.5773;1.3663,.0755,-2.1212;.3286,1.7153,.7231;1.169,1.1927,.8137;.5782,2.6405,.7286; 0.000000 0.976200 0.000000 0.976319 1.523527 0.000000 3.360427 3.129251 2.767250 0.000000 3.522417 3.169414 3.121884 3.712525 0.000000 3.335668 2.738677 3.107225 3.429839 0.967443 0.000000 2.852739 2.992266 2.985829 5.259922 2.816152 3.116741 0.000000 3.327039 3.330760 3.675916 5.913615 3.390885 3.521978 0.957940 0.000000 3.218552 2.997413 2.968843 4.265742 0.975123 1.535876 1.873831 2.460455 0.000000 1.930305 2.218422 2.199737 4.690288 3.007123 3.142465 0.972047 1.538581 2.227815 0.000000 3.538055 3.136176 3.188619 0.967060 4.195754 3.703982 5.650713 6.188137 4.728416 5.028283 0.000000 3.227252 2.976567 3.008901 1.535091 4.719028 4.246512 5.708909 6.224078 5.093126 4.960746 0.975507 0.000000 2.818579 2.974456 1.881718 2.090355 2.646536 2.916578 3.855206 4.702027 2.969756 3.448861 2.951536 3.222032 0.000000 3.514553 3.821747 2.545491 2.823572 3.152363 3.631589 4.224041 5.141375 3.419335 3.915193 3.751565 3.995233 0.958283 0.000000 2.968455 2.916774 2.185922 2.536538 1.671143 2.066659 3.351617 4.160768 2.109258 3.149462 3.284108 3.713267 0.993633 1.565745 0.000000 2.848306 2.982536 2.985214 3.109015 5.624142 5.223713 5.695044 6.129767 5.692146 4.777665 2.809241 1.865952 4.011565 4.678316 4.612809 0.000000 3.323396 3.673596 3.324957 3.517174 6.164490 5.880361 6.128572 6.634704 6.209409 5.198811 3.387951 2.457413 4.229788 4.733920 4.973470 0.958097 0.000000 1.926336 2.196973 2.213392 3.149415 5.005117 4.656949 4.778134 5.199844 4.946375 3.842704 3.011144 2.229747 3.587232 4.274682 4.098869 0.972251 1.539227 0.000000 2.818540 1.882646 2.972522 2.919698 2.930742 2.062341 4.026201 4.244445 3.212221 3.596543 2.646372 2.966048 3.485157 4.428262 3.142234 3.846707 4.694711 3.443181 0.000000 2.973359 2.192458 2.920763 2.066591 3.269370 2.515315 4.630599 4.990285 3.709339 4.112204 1.670175 2.106067 3.146740 4.093910 3.022406 3.343493 4.154492 3.146478 0.993785 0.000000 3.515215 2.546463 3.820889 3.632039 3.728118 2.794870 4.690243 4.745911 3.981678 4.281992 3.149925 3.416597 4.429003 5.376445 4.089191 4.221881 5.139915 3.914243 0.958276 1.565967 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:.0097,1.4678,-.0098;-.0102,.8524,-.7674;.0244,.862,.7557;-1.5644,-1.4036,.745;2.0842,-1.3782,.0593;1.5305,-1.4116,-.7333;2.8585,1.3268,-.0611;3.2146,1.6783,-.8779;2.5418,-.5191,.0012;1.9336,1.6239,-.0274;-2.1101,-1.3646,-.0524;-2.5513,-.496,-.0025;.1463,-.7352,1.7432;.4113,-.7787,2.663;.9086,-1.0847,1.2103;-2.8354,1.3474,.0505;-3.1877,1.7143,.8625;-1.9089,1.6392,.0091;-.1539,-.7598,-1.729;-.9219,-1.0952,-1.1948;-.4146,-.8145,-2.6495; 1.6406139 0.8924490 0.7905262 -19.14045 -19.13983 -19.13739 -19.13721 -19.13566 -19.12442 -19.12388 -1.04421 -1.03274 -1.02971 -1.02823 -1.02123 -1.01247 -1.00608 -0.56049 -0.55774 -0.55263 -0.54931 -0.53861 -0.53341 -0.53296 -0.45285 -0.42128 -0.41826 -0.41005 -0.40830 -0.40064 -0.37836 -0.34392 -0.33946 -0.33842 -0.33240 -0.32654 -0.32305 -0.31914 -0.00794 0.02535 0.03007 0.03542 0.07611 0.08537 0.09302 0.10454 0.10578 0.12074 0.13869 0.13982 0.15375 0.15568 0.16808 0.17061 0.17588 0.18734 0.18982 0.20012 0.20461 0.21491 0.21613 0.22660 0.22934 0.23204 0.23743 0.24560 0.24597 0.26540 0.26652 0.27058 0.27296 0.30599 0.31354 0.34040 0.37868 0.38267 0.40009 0.44551 0.46042 0.48974 0.49285 0.49667 0.52312 0.52726 0.53900 0.54444 0.55771 0.56935 0.58420 0.59097 0.60765 0.60882 0.62925 0.64881 0.91457 0.93268 0.93473 0.94073 0.96922 0.97483 0.97748 0.99249 0.99694 1.00761 1.02155 1.03370 1.04216 1.04834 1.05154 1.06134 1.06722 1.08001 1.09093 1.12187 1.15372 1.19697 1.22821 1.23410 1.23689 1.24354 1.25952 1.27043 1.30893 1.33574 1.33816 1.36615 1.38205 1.38601 1.42727 1.43303 1.44648 1.45842 1.49275 1.52697 1.53190 1.55261 1.56481 1.58559 1.59979 1.61833 1.64466 1.68757 1.69430 1.70560 1.71306 1.74597 1.74822 1.77908 1.81779 1.83574 2.00620 2.01362 2.02978 2.04775 2.11400 2.12202 2.22288 2.22679 2.24752 2.25838 2.29814 2.36191 2.40788 2.41875 2.47685 2.49140 2.50888 2.51141 2.63979 2.64483 2.64911 2.66389 2.69143 2.73263 2.75611 2.76300 2.80298 2.83603 3.06456 3.07142 3.08084 3.08852 3.10631 3.10991 3.12606 3.13388 3.14305 3.14759 3.15052 3.18064 3.19531 3.21914 3.29473 3.30454 3.30730 3.32115 3.33037 3.35412 3.39984 3.67460 3.67508 3.68204 3.70061 3.74919 3.75726 3.78819 3.89727 3.89962 3.90123 3.90664 3.91909 3.93938 3.94247 4.98597 4.98936 4.99929 5.00009 5.01868 5.04710 5.17703 5.32584 5.37483 5.40801 5.41661 5.41916 5.45315 5.46598 5.62544 5.64862 5.65996 5.66674 5.67726 5.68730 5.68899 49.85013 49.87151 49.88602 49.89238 49.91597 49.94239 49.97629 1-A. -0.0050 1.6780 -0.0208 1.6781 -54.5411 -52.8873 -33.3572 -0.0514 -7.9779 0.1216 -7.6126 -5.9587 13.5713 -0.0514 -7.9779 0.1216 0.3809 11.8133 0.0431 -0.5143 25.0869 -0.3327 0.2267 -5.3035 0.1002 -18.5406 -1107.4281 -503.6190 -178.1452 -1.5322 -121.3801 -0.4754 0.7668 15.8461 0.7377 -280.8485 -197.2468 -115.2682 -0.1003 -36.9720 0.4134 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:-.4036,.0401,-1.3488;-.208,.7888,-.7504;-.2508,-.7431,-.783;1.804,-.8375,.844;-1.5903,-.0206,1.8816;-1.0308,.7621,1.7391;-3.0731,.029,-.5043;-3.7583,.5339,-.9498;-2.3021,.0591,1.2195;-2.2737,.07,-1.0641;2.3624,-.0546,.698;2.5926,-.087,-.2492;.0831,-1.7686,.7726;-.0941,-2.7013,.9242;-.5735,-1.2507,1.3134;2.2912,.0489,-2.1088;2.6111,-.4197,-2.8841;1.3153,.0254,-2.1393;.3834,1.7232,.7854;1.2207,1.1877,.8483;.6297,2.6492,.8645; 0.000000 0.978203 0.000000 0.978186 1.532817 0.000000 3.232925 3.038876 2.622576 0.000000 3.441971 3.081100 3.068612 3.642128 0.000000 3.232618 2.622088 3.038950 3.375772 0.972654 0.000000 2.799882 2.974321 2.939268 5.133640 2.809518 3.121120 0.000000 3.414232 3.565042 3.736505 6.003124 3.608962 3.836936 0.960725 0.000000 3.193852 2.966179 2.976818 4.219528 0.975321 1.542878 1.888622 2.655610 0.000000 1.891916 2.209605 2.198339 4.592623 3.025272 3.143563 0.976729 1.559531 2.283821 0.000000 3.442264 3.068574 3.081560 0.972659 4.126292 3.642103 5.567512 6.365935 4.694944 4.961308 0.000000 3.194165 2.976845 2.966533 1.542855 4.694876 4.219433 5.672642 6.419570 5.112409 4.936636 0.975313 0.000000 2.829909 2.990691 1.892868 1.957901 2.661861 2.929039 3.850082 4.798395 3.037927 3.508371 2.852799 3.188993 0.000000 3.574579 3.872739 2.602645 2.661406 3.215829 3.679275 4.285965 5.234989 3.547130 4.047795 3.618126 3.928166 0.961487 0.000000 2.963473 2.924442 2.180981 2.458395 1.694072 2.107587 3.345031 4.295317 2.170749 3.207410 3.229452 3.717639 0.995878 1.576574 0.000000 2.800004 2.939200 2.974371 3.121249 5.567280 5.133332 5.599190 6.178639 5.672435 4.683065 2.809598 1.888744 4.059771 4.738462 4.648394 0.000000 3.414278 3.736388 3.565036 3.837229 6.365757 6.002847 6.178599 6.724625 6.419371 5.235871 3.609169 2.655823 4.645585 5.198731 5.333971 0.960724 0.000000 1.892024 2.198213 2.209679 3.143797 4.961060 4.592264 4.683058 5.235906 4.936407 3.746895 3.025402 2.283997 3.635367 4.336667 4.137304 0.976724 1.559519 0.000000 2.829630 1.892459 2.990735 2.928927 2.852724 1.957844 4.059643 4.645324 3.188966 3.635077 2.661750 3.037740 3.504669 4.452391 3.168402 3.849595 4.797892 3.507779 0.000000 2.963510 2.180817 2.924747 2.107513 3.229476 2.458423 4.648493 5.333960 3.717729 4.137317 1.693966 2.170595 3.168485 4.105980 3.062936 3.344726 4.295049 3.207079 0.995892 0.000000 3.574040 2.602057 3.872618 3.679225 3.618130 2.661434 4.738084 5.198138 3.928115 4.336052 3.215759 3.546886 4.452426 5.399636 4.105970 4.285192 5.234152 4.046855 0.961487 1.576606 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:.0002,1.4135,.0004;-.0247,.8057,-.7657;.0249,.8056,.7663;-1.4768,-1.3439,.8171;2.0626,-1.3418,-.0415;1.4766,-1.3434,-.8178;2.7996,1.3693,-.0225;3.3227,2.0066,-.5156;2.5541,-.5016,-.103;1.8731,1.6775,-.044;-2.0628,-1.3418,.0408;-2.5542,-.5015,.1028;.1623,-.809,1.7447;.3864,-.9299,2.6718;.9402,-1.124,1.2085;-2.7994,1.3695,.023;-3.3223,2.0069,.5162;-1.8728,1.6777,.0445;-.1625,-.8078,-1.7449;-.9405,-1.1232,-1.209;-.3867,-.9278,-2.6722; 1.6206673 0.9114080 0.8014297 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.14D-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 -1.96215040e-03 6.60173192e-01 -8.16713327e-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 -0.000478419 0.000057795 -0.001300435 0.000223602 0.001953807 0.001416260 0.000652437 -0.002096831 0.001167951 -0.001618599 -0.003790004 0.000312325 0.000707753 -0.001896993 0.001041043 0.001521094 0.003742777 -0.000382548 0.000094531 -0.002431276 0.004035904 -0.002903035 0.002755839 -0.001514939 -0.002483881 0.000634598 -0.001009284 0.003291882 0.000297267 -0.003382863 -0.000137882 0.001796171 0.001319757 0.001448582 -0.000629813 -0.002173842 0.003504089 0.002821695 -0.002366666 -0.000094914 -0.003518045 0.000678349 -0.001571188 -0.000564913 0.001726523 0.002242157 0.002194655 0.003212110 0.001486972 -0.002486640 -0.002875844 -0.004495587 -0.000243059 -0.000935056 -0.004218696 -0.002611924 -0.000267935 0.002325644 0.000514837 0.000555732 0.000503459 0.003500058 0.000743457 0.004495587 0.002114073 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322773973047 -535.322774362139 -0.000000389092 -535.322774356571 0.000000005568 -535.322774372038 -0.000000015467 -535.322774372262 -0.000000000224 -535.322774372286 -0.000000000025 -535.322774372286 0.000000000000 -535.322774372 7 5.336058971408e+02 -2.058051029320e+03 5.932215792449e+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) PT3744.900S Mon Apr 24 10:13:45 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 -0.658428 0.343623 0.343770 0.310258 -0.629649 0.313914 -0.639656 0.269840 0.376692 0.351913 -0.625233 0.377132 -0.749555 0.309352 0.383071 -0.639585 0.269904 0.351626 -0.751655 0.382922 0.309743 -0.00000 -19.13953 -19.13952 -19.13514 -19.13235 -19.13234 -19.11736 -19.11734 -1.04038 -1.02677 -1.02517 -1.02233 -1.01532 -1.00532 -0.99927 -0.55899 -0.55672 -0.55154 -0.54633 -0.53629 -0.52658 -0.52638 -0.45205 -0.42001 -0.41234 -0.40694 -0.40265 -0.38901 -0.36845 -0.34152 -0.33802 -0.33533 -0.32711 -0.32446 -0.31755 -0.31346 -0.00349 0.02961 0.03138 0.03557 0.07985 0.08724 0.09375 0.10711 0.10969 0.12105 0.14110 0.14331 0.15936 0.15971 0.16945 0.17211 0.17904 0.19133 0.19507 0.20385 0.21167 0.21712 0.22104 0.22940 0.23818 0.24094 0.24116 0.24515 0.25118 0.26712 0.26859 0.26860 0.27102 0.28512 0.31656 0.32310 0.37620 0.39280 0.39914 0.43990 0.48152 0.49405 0.49789 0.50547 0.52170 0.52275 0.54364 0.55412 0.55415 0.56081 0.58021 0.59839 0.60614 0.61451 0.62978 0.64352 0.90445 0.93598 0.93966 0.95507 0.95863 0.97653 0.99313 1.00294 1.00641 1.01057 1.01615 1.01865 1.03590 1.04199 1.04906 1.06414 1.07240 1.08024 1.10112 1.13576 1.16549 1.20251 1.23129 1.23473 1.24872 1.25318 1.27039 1.31786 1.32261 1.34188 1.35124 1.37702 1.38469 1.39059 1.42135 1.43010 1.43391 1.46603 1.49279 1.50685 1.53400 1.54302 1.57483 1.58469 1.58537 1.62682 1.64529 1.69432 1.71816 1.73443 1.74102 1.74937 1.79349 1.79895 1.83218 1.84139 2.00936 2.01670 2.02542 2.05081 2.13876 2.14612 2.22004 2.23302 2.27301 2.29187 2.30819 2.36487 2.38323 2.39752 2.44984 2.46526 2.47684 2.49365 2.63369 2.63978 2.64482 2.66432 2.69342 2.71778 2.75922 2.76581 2.81579 2.83323 3.06544 3.06873 3.07836 3.08591 3.11078 3.11707 3.13391 3.14082 3.14107 3.15571 3.16188 3.17122 3.20302 3.20827 3.28648 3.31606 3.31913 3.32111 3.33467 3.34650 3.39837 3.67808 3.67927 3.70262 3.71195 3.72805 3.75384 3.79320 3.90049 3.90319 3.90413 3.91533 3.92057 3.93955 3.95215 4.96293 4.96526 4.99422 4.99841 5.01923 5.05371 5.19724 5.32771 5.37272 5.40961 5.41507 5.42328 5.45125 5.46661 5.61646 5.64538 5.64596 5.65824 5.66649 5.67785 5.68693 49.84982 49.86846 49.88508 49.89631 49.91925 49.94277 49.98428 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 -0.638975 0.340212 0.340163 0.319095 -0.611219 0.319094 -0.651459 0.285248 0.351187 0.344816 -0.611163 0.351161 -0.740372 0.314052 0.367952 -0.651462 0.285267 0.344797 -0.740378 0.367943 0.314041 -0.00000 -1.39371438e-04 1.01158040e+00 -4.62498818e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 2.5712 -0.0000 2.5712 -50.5147 -48.1047 -35.1612 -0.0001 -4.8478 -0.0069 -5.9212 -3.5111 9.4323 -0.0001 -4.8478 -0.0069 0.0064 26.3655 -0.0105 0.0001 43.6028 0.0032 -0.0070 -12.8171 0.0187 -16.8921 -978.5414 -477.5434 -177.7330 0.0128 -84.9628 -0.0070 -0.0206 21.0637 -0.0543 -214.6963 -218.6181 -117.4719 -0.0082 -30.1702 -0.0157 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3227744 2.458E-9 8.258E-6 -4.2340747,6.9194154,-2.6853407,-3.5021168,0.381572,1.3256648 C01 [X(H14O7)] -0.2896886 0.028804 -0.9687857 0.000006256 0.000001471 0.000006037 -0.000008632 0.000001201 -0.000002301 0.000005057 -0.000002879 -0.000003416 0.000013043 -0.000009848 -0.000002542 0.000024283 -0.000011843 -0.000012488 -0.000014305 0.000011459 0.000004948 0.000000550 0.000007529 0.000005510 -0.000002006 0.000001430 -0.000002843 0.000001217 -0.000005700 0.000000147 -0.000006664 -0.000001483 -0.000001999 -0.000028668 0.000003753 0.000003634 0.000001815 0.000008967 -0.000004724 0.000000151 0.000003803 -0.000005503 -0.000002238 -0.000002955 -0.000001810 -0.000018550 -0.000001239 0.000018700 0.000002944 -0.000004312 0.000007532 0.000000393 -0.000001878 -0.000003505 0.000002121 -0.000004055 -0.000006028 -0.000000725 0.000000621 -0.000003622 0.000021329 0.000002354 0.000004666 0.000002628 0.000003605 -0.000000392 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:-.4036,.0401,-1.3488;-.208,.7888,-.7504;-.2508,-.7431,-.783;1.804,-.8375,.844;-1.5903,-.0206,1.8816;-1.0308,.7621,1.7391;-3.0731,.029,-.5043;-3.7583,.5339,-.9498;-2.3021,.0591,1.2195;-2.2737,.07,-1.0641;2.3624,-.0546,.698;2.5926,-.087,-.2492;.0831,-1.7686,.7726;-.0941,-2.7013,.9242;-.5735,-1.2507,1.3134;2.2912,.0489,-2.1088;2.6111,-.4197,-2.8841;1.3153,.0254,-2.1393;.3834,1.7232,.7854;1.2207,1.1877,.8483;.6297,2.6492,.8645; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF7 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:-.4036,.0401,-1.3488;-.208,.7888,-.7504;-.2508,-.7431,-.783;1.804,-.8375,.844;-1.5903,-.0206,1.8816;-1.0308,.7621,1.7391;-3.0731,.029,-.5043;-3.7583,.5339,-.9498;-2.3021,.0591,1.2195;-2.2737,.07,-1.0641;2.3624,-.0546,.698;2.5926,-.087,-.2492;.0831,-1.7686,.7726;-.0941,-2.7013,.9242;-.5735,-1.2507,1.3134;2.2912,.0489,-2.1088;2.6111,-.4197,-2.8841;1.3153,.0254,-2.1393;.3834,1.7232,.7854;1.2207,1.1877,.8483;.6297,2.6492,.8645; Optimization 7H2O-solo/ CONF7 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/CONF7/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 3 4 5 5 5 7 7 7 11 11 12 13 13 16 16 19 19 2 3 10 18 19 13 11 6 9 15 8 9 10 12 20 16 14 15 17 18 20 21 0.9782 0.9782 1.8919 1.892 1.8925 1.8929 0.9727 0.9727 0.9753 1.6941 0.9607 1.8886 0.9767 0.9753 1.694 1.8887 0.9615 0.9959 0.9607 0.9767 0.9959 0.9615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 1 1 6 6 9 8 8 9 5 1 4 4 12 11 3 3 14 12 12 17 1 2 2 20 1 1 1 1 1 2 3 5 5 5 7 7 7 9 10 11 11 11 12 13 13 13 16 16 16 18 19 19 19 3 10 18 10 18 19 13 9 15 15 9 10 10 7 7 12 20 20 16 14 15 15 17 18 18 16 20 21 21 103.163 95.3658 94.579 94.5948 95.3648 159.5252 159.4975 104.7535 100.95 105.6426 134.919 107.2058 100.8575 156.3747 153.4485 104.7514 100.9513 105.6385 156.3674 128.5088 92.7663 107.2959 134.9303 100.8624 107.205 153.4524 92.7791 128.4884 107.2979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 10 5 11 10 5 11 1 15 20 1 15 20 18 13 19 18 13 19 2 1 1 2 1 1 -1 -1 -1 -2 -2 -2 189.9448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.7087 163.7029 192.6109 174.495 174.4936 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 3 10 18 2 10 18 2 3 2 3 1 1 1 1 6 15 6 6 9 9 8 10 8 9 4 20 4 4 12 12 11 11 12 17 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 12 12 16 16 2 2 2 3 3 3 10 10 18 18 19 19 13 13 9 9 13 13 13 13 9 9 10 10 12 12 19 19 19 19 16 16 18 18 19 19 19 13 13 13 7 7 16 16 20 21 14 15 7 7 3 14 3 14 5 5 1 1 16 16 2 21 2 21 17 18 1 1 9.2038 105.2078 -87.4031 9.2013 -87.4105 105.1887 -57.6058 46.1043 46.1306 -57.5777 44.2658 159.0321 159.0365 44.2759 72.0661 -34.0582 -63.4045 166.7441 43.347 -86.5043 -144.5996 -16.5304 152.5602 8.2632 72.0947 -34.0288 -63.395 166.7713 43.3532 -86.4804 -144.6329 -16.5465 8.2229 152.5377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00062 0.00063 0.00064 0.00123 0.00144 0.00201 0.00202 0.00260 0.00357 0.00679 0.00842 0.00860 0.00862 0.00929 0.01036 0.01090 0.01145 0.01290 0.01529 0.01562 0.01608 0.01672 0.01683 0.01899 0.01947 0.02089 0.02504 0.02897 0.03136 0.03266 0.03346 0.04969 0.05693 0.06504 0.07020 0.07289 0.07438 0.07951 0.08432 0.14466 0.17316 0.38133 0.41524 0.42576 0.45674 0.47335 0.47483 0.48215 0.48445 0.48719 0.48920 0.53413 0.54224 0.54304 0.54445 0.54477 Angle between quadratic step and forces= 68.98 degrees. 1 2 0.00050543 0.00000027 0.00000028 0.00000009 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 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 1.84854 1.84850 3.57520 3.57541 3.57623 3.57700 1.83806 1.83805 1.84309 3.20133 1.81551 3.56898 1.84575 1.84307 3.20113 3.56921 1.81695 1.88194 1.81550 1.84574 1.88196 1.81695 1.80053 1.66445 1.65071 1.65099 1.66443 2.78424 2.78376 1.82829 1.76191 1.84381 2.35478 1.87109 1.76030 2.72925 2.67818 1.82826 1.76193 1.84374 2.72913 2.24290 1.61908 1.87267 2.35498 1.76038 1.87108 2.67825 1.61930 2.24255 1.87270 3.31516 2.85726 2.85715 3.36169 3.04551 3.04549 0.16064 1.83622 -1.52547 0.16059 -1.52560 1.83589 -1.00541 0.80467 0.80513 -1.00492 0.77258 2.77563 2.77571 0.77276 1.25779 -0.59443 -1.10662 2.91023 0.75655 -1.50978 -2.52374 -0.28851 2.66268 0.14422 1.25829 -0.59391 -1.10645 2.91071 0.75666 -1.50937 -2.52432 -0.28879 0.14352 2.66229 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 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 -0.00002 0.00001 0.00062 0.00042 0.00055 -0.00024 -0.00001 -0.00000 -0.00001 -0.00054 0.00000 -0.00009 -0.00002 0.00001 -0.00034 -0.00033 0.00000 0.00005 0.00000 -0.00001 0.00003 0.00000 0.00006 -0.00026 0.00040 0.00011 -0.00025 -0.00003 0.00047 -0.00004 0.00094 0.00008 0.00066 0.00002 0.00010 -0.00002 -0.00022 -0.00001 0.00091 0.00015 0.00011 -0.00020 0.00013 0.00007 0.00045 0.00002 0.00003 -0.00029 -0.00009 0.00016 0.00004 0.00013 -0.00035 -0.00025 -0.00009 -0.00004 -0.00001 0.00037 0.00043 0.00052 0.00042 0.00066 0.00078 0.00049 0.00054 0.00010 0.00002 -0.00053 -0.00049 -0.00058 -0.00072 -0.00064 -0.00168 0.00040 0.00063 0.00060 0.00082 0.00091 0.00177 -0.00021 -0.00116 -0.00115 -0.00221 0.00023 0.00014 0.00048 0.00040 0.00153 0.00207 -0.00047 0.00015 -0.00002 0.00001 0.00063 0.00042 0.00055 -0.00024 -0.00001 -0.00000 -0.00001 -0.00054 0.00000 -0.00009 -0.00002 0.00001 -0.00034 -0.00033 0.00000 0.00005 0.00000 -0.00001 0.00003 0.00000 0.00006 -0.00026 0.00040 0.00011 -0.00025 -0.00003 0.00047 -0.00004 0.00094 0.00008 0.00066 0.00002 0.00010 -0.00002 -0.00022 -0.00001 0.00091 0.00015 0.00011 -0.00020 0.00013 0.00007 0.00045 0.00001 0.00003 -0.00029 -0.00009 0.00016 0.00004 0.00013 -0.00035 -0.00025 -0.00009 -0.00004 -0.00001 0.00037 0.00043 0.00052 0.00042 0.00066 0.00078 0.00049 0.00054 0.00010 0.00002 -0.00053 -0.00049 -0.00058 -0.00072 -0.00064 -0.00168 0.00040 0.00063 0.00060 0.00082 0.00091 0.00177 -0.00021 -0.00116 -0.00115 -0.00221 0.00023 0.00014 0.00048 0.00040 0.00153 0.00207 -0.00047 0.00015 1.84851 1.84852 3.57583 3.57583 3.57678 3.57677 1.83805 1.83805 1.84308 3.20079 1.81551 3.56888 1.84573 1.84308 3.20080 3.56888 1.81695 1.88199 1.81551 1.84573 1.88199 1.81695 1.80059 1.66419 1.65111 1.65110 1.66418 2.78421 2.78422 1.82825 1.76285 1.84389 2.35544 1.87111 1.76040 2.72923 2.67796 1.82825 1.76285 1.84389 2.72924 2.24270 1.61921 1.87274 2.35543 1.76040 1.87111 2.67796 1.61921 2.24270 1.87274 3.31530 2.85691 2.85691 3.36160 3.04548 3.04548 0.16101 1.83665 -1.52495 0.16102 -1.52494 1.83667 -1.00492 0.80521 0.80523 -1.00490 0.77205 2.77514 2.77513 0.77204 1.25715 -0.59611 -1.10622 2.91086 0.75715 -1.50896 -2.52283 -0.28674 2.66247 0.14306 1.25714 -0.59612 -1.10622 2.91085 0.75714 -1.50897 -2.52279 -0.28672 0.14305 2.66244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.001499 0.000506 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.124285e-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 3 4 5 5 5 7 7 7 11 11 12 13 13 16 16 19 19 2 3 10 18 19 13 11 6 9 15 8 9 10 12 20 16 14 15 17 18 20 21 0.9782 0.9782 1.8919 1.892 1.8925 1.8929 0.9727 0.9727 0.9753 1.6941 0.9607 1.8886 0.9767 0.9753 1.694 1.8887 0.9615 0.9959 0.9607 0.9767 0.9959 0.9615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 1 1 6 6 9 8 8 9 5 1 4 4 12 11 3 3 14 12 12 17 1 2 2 20 1 1 1 1 1 2 3 5 5 5 7 7 7 9 10 11 11 11 12 13 13 13 16 16 16 18 19 19 19 3 10 18 10 18 19 13 9 15 15 9 10 10 7 7 12 20 20 16 14 15 15 17 18 18 16 20 21 21 103.163 95.3658 94.579 94.5948 95.3648 159.5252 159.4975 104.7535 100.95 105.6426 134.919 107.2058 100.8575 156.3747 153.4485 104.7514 100.9513 105.6385 156.3674 128.5088 92.7663 107.2959 134.9303 100.8624 107.205 153.4524 92.7791 128.4884 107.2979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 10 5 11 10 5 1 15 20 1 15 18 13 19 18 13 2 1 1 2 1 -1 -1 -1 -2 -2 189.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.7087 163.7029 192.6109 174.495 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 3 10 18 2 10 18 2 3 2 3 1 1 1 1 6 15 6 6 9 9 8 10 8 9 4 20 4 4 12 12 11 11 12 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 7 7 7 7 11 11 11 11 11 11 12 12 16 2 2 2 3 3 3 10 10 18 18 19 19 13 13 9 9 13 13 13 13 9 9 10 10 12 12 19 19 19 19 16 16 18 19 19 19 13 13 13 7 7 16 16 20 21 14 15 7 7 3 14 3 14 5 5 1 1 16 16 2 21 2 21 17 18 1 9.2038 105.2078 -87.4031 9.2013 -87.4105 105.1887 -57.6058 46.1043 46.1306 -57.5777 44.2658 159.0321 159.0365 44.2759 72.0661 -34.0582 -63.4045 166.7441 43.347 -86.5043 -144.5996 -16.5304 152.5602 8.2632 72.0947 -34.0288 -63.395 166.7713 43.3532 -86.4804 -144.6329 -16.5465 8.2229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.9201398995 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) -0.0193613372 0.000000 0.978203 0.000000 0.978186 1.532817 0.000000 3.232925 3.038876 2.622576 0.000000 3.441971 3.081100 3.068612 3.642128 0.000000 3.232618 2.622088 3.038950 3.375772 0.972654 0.000000 2.799882 2.974321 2.939268 5.133640 2.809518 3.121120 0.000000 3.414232 3.565042 3.736505 6.003124 3.608962 3.836936 0.960725 0.000000 3.193852 2.966179 2.976818 4.219528 0.975321 1.542878 1.888622 2.655610 0.000000 1.891916 2.209605 2.198339 4.592623 3.025272 3.143563 0.976729 1.559531 2.283821 0.000000 3.442264 3.068574 3.081560 0.972659 4.126292 3.642103 5.567512 6.365935 4.694944 4.961308 0.000000 3.194165 2.976845 2.966533 1.542855 4.694876 4.219433 5.672642 6.419570 5.112409 4.936636 0.975313 0.000000 2.829909 2.990691 1.892868 1.957901 2.661861 2.929039 3.850082 4.798395 3.037927 3.508371 2.852799 3.188993 0.000000 3.574579 3.872739 2.602645 2.661406 3.215829 3.679275 4.285965 5.234989 3.547130 4.047795 3.618126 3.928166 0.961487 0.000000 2.963473 2.924442 2.180981 2.458395 1.694072 2.107587 3.345031 4.295317 2.170749 3.207410 3.229452 3.717639 0.995878 1.576574 0.000000 2.800004 2.939200 2.974371 3.121249 5.567280 5.133332 5.599190 6.178639 5.672435 4.683065 2.809598 1.888744 4.059771 4.738462 4.648394 0.000000 3.414278 3.736388 3.565036 3.837229 6.365757 6.002847 6.178599 6.724625 6.419371 5.235871 3.609169 2.655823 4.645585 5.198731 5.333971 0.960724 0.000000 1.892024 2.198213 2.209679 3.143797 4.961060 4.592264 4.683058 5.235906 4.936407 3.746895 3.025402 2.283997 3.635367 4.336667 4.137304 0.976724 1.559519 0.000000 2.829630 1.892459 2.990735 2.928927 2.852724 1.957844 4.059643 4.645324 3.188966 3.635077 2.661750 3.037740 3.504669 4.452391 3.168402 3.849595 4.797892 3.507779 0.000000 2.963510 2.180817 2.924747 2.107513 3.229476 2.458423 4.648493 5.333960 3.717729 4.137317 1.693966 2.170595 3.168485 4.105980 3.062936 3.344726 4.295049 3.207079 0.995892 0.000000 3.574040 2.602057 3.872618 3.679225 3.618130 2.661434 4.738084 5.198138 3.928115 4.336052 3.215759 3.546886 4.452426 5.399636 4.105970 4.285192 5.234152 4.046855 0.961487 1.576606 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:.0002,1.4135,.0004;-.0247,.8057,-.7657;.0249,.8056,.7663;-1.4768,-1.3439,.8171;2.0626,-1.3418,-.0415;1.4766,-1.3434,-.8178;2.7996,1.3693,-.0225;3.3227,2.0066,-.5156;2.5541,-.5016,-.103;1.8731,1.6775,-.044;-2.0628,-1.3418,.0408;-2.5542,-.5015,.1028;.1623,-.809,1.7447;.3864,-.9299,2.6718;.9402,-1.124,1.2085;-2.7994,1.3695,.023;-3.3223,2.0069,.5162;-1.8728,1.6777,.0445;-.1625,-.8078,-1.7449;-.9405,-1.1232,-1.209;-.3867,-.9278,-2.6722; 1.6206673 0.9114080 0.8014297 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.14D-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 -535.322774372287 -535.322774372 1 5.336058946157e+02 -2.058051029405e+03 5.932215818544e+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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. 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= 3.11D+01 1.59D+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= 1.83D+00 2.38D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.27D-02 1.93D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.67D-05 8.14D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.11D-08 2.55D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.48D-11 6.77D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.95D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.155 0.001 58.667 -1.620 -0.001 58.702 73.860 0.001 68.434 -1.655 -0.002 72.141 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1748.400S Mon Apr 24 10:17:25 2023 -19.13953 -19.13952 -19.13514 -19.13235 -19.13234 -19.11736 -19.11734 -1.04038 -1.02677 -1.02517 -1.02233 -1.01532 -1.00532 -0.99927 -0.55899 -0.55672 -0.55154 -0.54633 -0.53629 -0.52658 -0.52638 -0.45205 -0.42001 -0.41234 -0.40694 -0.40265 -0.38901 -0.36845 -0.34152 -0.33802 -0.33533 -0.32711 -0.32446 -0.31755 -0.31346 -0.00349 0.02961 0.03138 0.03557 0.07985 0.08724 0.09375 0.10711 0.10969 0.12105 0.14110 0.14331 0.15936 0.15971 0.16945 0.17211 0.17904 0.19133 0.19507 0.20385 0.21167 0.21712 0.22104 0.22940 0.23818 0.24094 0.24116 0.24515 0.25118 0.26712 0.26859 0.26860 0.27102 0.28512 0.31656 0.32310 0.37620 0.39280 0.39914 0.43990 0.48152 0.49405 0.49789 0.50547 0.52170 0.52275 0.54364 0.55412 0.55415 0.56081 0.58021 0.59839 0.60614 0.61451 0.62978 0.64352 0.90445 0.93598 0.93966 0.95507 0.95863 0.97653 0.99313 1.00294 1.00641 1.01057 1.01615 1.01865 1.03590 1.04199 1.04906 1.06414 1.07240 1.08024 1.10112 1.13576 1.16549 1.20251 1.23129 1.23473 1.24872 1.25318 1.27039 1.31786 1.32261 1.34188 1.35124 1.37702 1.38469 1.39059 1.42135 1.43010 1.43391 1.46603 1.49279 1.50685 1.53400 1.54302 1.57483 1.58469 1.58537 1.62682 1.64529 1.69432 1.71816 1.73443 1.74102 1.74937 1.79349 1.79895 1.83218 1.84139 2.00936 2.01670 2.02542 2.05081 2.13876 2.14612 2.22004 2.23302 2.27301 2.29187 2.30819 2.36487 2.38323 2.39752 2.44984 2.46526 2.47684 2.49365 2.63369 2.63978 2.64482 2.66432 2.69342 2.71778 2.75922 2.76581 2.81579 2.83323 3.06544 3.06873 3.07836 3.08591 3.11078 3.11707 3.13391 3.14082 3.14107 3.15571 3.16188 3.17122 3.20302 3.20827 3.28648 3.31606 3.31913 3.32111 3.33467 3.34650 3.39837 3.67808 3.67927 3.70262 3.71195 3.72805 3.75384 3.79320 3.90049 3.90319 3.90413 3.91533 3.92057 3.93955 3.95215 4.96294 4.96526 4.99422 4.99841 5.01923 5.05371 5.19724 5.32771 5.37272 5.40961 5.41507 5.42328 5.45125 5.46661 5.61646 5.64538 5.64596 5.65824 5.66649 5.67785 5.68693 49.84982 49.86846 49.88508 49.89631 49.91925 49.94277 49.98428 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 -0.638975 0.340212 0.340163 0.319095 -0.611219 0.319094 -0.651459 0.285248 0.351187 0.344816 -0.611163 0.351161 -0.740372 0.314052 0.367951 -0.651462 0.285267 0.344797 -0.740378 0.367943 0.314040 -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 0.041400 0.059062 -0.021394 0.059092 -0.058369 -0.021398 -0.058394 0.00000 -1.39388818e-04 1.01158067e+00 -4.62731883e-06 6.61547452e+01 9.66537802e-04 5.86667225e+01 -1.62030836e+00 -1.16188084e-03 5.87015936e+01 -0.0006 -0.0006 0.0006 4.8428 6.2601 8.4428 63.7199 65.1260 72.3377 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 63.7191 65.1204 72.3376 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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:-.4036,.0401,-1.3488;-.208,.7888,-.7504;-.2508,-.7431,-.783;1.804,-.8375,.844;-1.5903,-.0206,1.8816;-1.0308,.7621,1.7391;-3.0731,.029,-.5043;-3.7583,.5339,-.9498;-2.3021,.0591,1.2195;-2.2737,.07,-1.0641;2.3624,-.0546,.698;2.5926,-.087,-.2492;.0831,-1.7686,.7726;-.0941,-2.7013,.9242;-.5735,-1.2507,1.3134;2.2912,.0489,-2.1088;2.6111,-.4197,-2.8841;1.3153,.0254,-2.1393;.3834,1.7232,.7854;1.2207,1.1877,.8483;.6297,2.6492,.8645; 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:-.4036,.0401,-1.3488;-.208,.7888,-.7504;-.2508,-.7431,-.783;1.804,-.8375,.844;-1.5903,-.0206,1.8816;-1.0308,.7621,1.7391;-3.0731,.029,-.5043;-3.7583,.5339,-.9498;-2.3021,.0591,1.2195;-2.2737,.07,-1.0641;2.3624,-.0546,.698;2.5926,-.087,-.2492;.0831,-1.7686,.7726;-.0941,-2.7013,.9242;-.5735,-1.2507,1.3134;2.2912,.0489,-2.1088;2.6111,-.4197,-2.8841;1.3153,.0254,-2.1393;.3834,1.7232,.7854;1.2207,1.1877,.8483;.6297,2.6492,.8645; 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/ CONF7 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 35 395.9201398995 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) -0.0193613372 0.000000 0.978203 0.000000 0.978186 1.532817 0.000000 3.232925 3.038876 2.622576 0.000000 3.441971 3.081100 3.068612 3.642128 0.000000 3.232618 2.622088 3.038950 3.375772 0.972654 0.000000 2.799882 2.974321 2.939268 5.133640 2.809518 3.121120 0.000000 3.414232 3.565042 3.736505 6.003124 3.608962 3.836936 0.960725 0.000000 3.193852 2.966179 2.976818 4.219528 0.975321 1.542878 1.888622 2.655610 0.000000 1.891916 2.209605 2.198339 4.592623 3.025272 3.143563 0.976729 1.559531 2.283821 0.000000 3.442264 3.068574 3.081560 0.972659 4.126292 3.642103 5.567512 6.365935 4.694944 4.961308 0.000000 3.194165 2.976845 2.966533 1.542855 4.694876 4.219433 5.672642 6.419570 5.112409 4.936636 0.975313 0.000000 2.829909 2.990691 1.892868 1.957901 2.661861 2.929039 3.850082 4.798395 3.037927 3.508371 2.852799 3.188993 0.000000 3.574579 3.872739 2.602645 2.661406 3.215829 3.679275 4.285965 5.234989 3.547130 4.047795 3.618126 3.928166 0.961487 0.000000 2.963473 2.924442 2.180981 2.458395 1.694072 2.107587 3.345031 4.295317 2.170749 3.207410 3.229452 3.717639 0.995878 1.576574 0.000000 2.800004 2.939200 2.974371 3.121249 5.567280 5.133332 5.599190 6.178639 5.672435 4.683065 2.809598 1.888744 4.059771 4.738462 4.648394 0.000000 3.414278 3.736388 3.565036 3.837229 6.365757 6.002847 6.178599 6.724625 6.419371 5.235871 3.609169 2.655823 4.645585 5.198731 5.333971 0.960724 0.000000 1.892024 2.198213 2.209679 3.143797 4.961060 4.592264 4.683058 5.235906 4.936407 3.746895 3.025402 2.283997 3.635367 4.336667 4.137304 0.976724 1.559519 0.000000 2.829630 1.892459 2.990735 2.928927 2.852724 1.957844 4.059643 4.645324 3.188966 3.635077 2.661750 3.037740 3.504669 4.452391 3.168402 3.849595 4.797892 3.507779 0.000000 2.963510 2.180817 2.924747 2.107513 3.229476 2.458423 4.648493 5.333960 3.717729 4.137317 1.693966 2.170595 3.168485 4.105980 3.062936 3.344726 4.295049 3.207079 0.995892 0.000000 3.574040 2.602057 3.872618 3.679225 3.618130 2.661434 4.738084 5.198138 3.928115 4.336052 3.215759 3.546886 4.452426 5.399636 4.105970 4.285192 5.234152 4.046855 0.961487 1.576606 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:.0002,1.4135,.0004;-.0247,.8057,-.7657;.0249,.8056,.7663;-1.4768,-1.3439,.8171;2.0626,-1.3418,-.0415;1.4766,-1.3434,-.8178;2.7996,1.3693,-.0225;3.3227,2.0066,-.5156;2.5541,-.5016,-.103;1.8731,1.6775,-.044;-2.0628,-1.3418,.0408;-2.5542,-.5015,.1028;.1623,-.809,1.7447;.3864,-.9299,2.6718;.9402,-1.124,1.2085;-2.7994,1.3695,.023;-3.3223,2.0069,.5162;-1.8728,1.6777,.0445;-.1625,-.8078,-1.7449;-.9405,-1.1232,-1.209;-.3867,-.9278,-2.6722; 1.6206673 0.9114080 0.8014297 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.14D-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 -535.322774372289 -535.322774372 1 5.336058984728e+02 -2.058051030220e+03 5.932215788127e+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. PT32.900S Mon Apr 24 10:17:30 2023 -19.13953 -19.13952 -19.13514 -19.13235 -19.13234 -19.11736 -19.11734 -1.04038 -1.02677 -1.02517 -1.02233 -1.01532 -1.00532 -0.99927 -0.55899 -0.55672 -0.55154 -0.54633 -0.53629 -0.52658 -0.52638 -0.45205 -0.42001 -0.41234 -0.40694 -0.40265 -0.38901 -0.36845 -0.34152 -0.33802 -0.33533 -0.32711 -0.32446 -0.31755 -0.31346 -0.00349 0.02961 0.03138 0.03557 0.07985 0.08724 0.09375 0.10711 0.10969 0.12105 0.14110 0.14331 0.15936 0.15971 0.16945 0.17211 0.17904 0.19133 0.19507 0.20385 0.21167 0.21712 0.22104 0.22940 0.23818 0.24094 0.24116 0.24515 0.25118 0.26712 0.26859 0.26860 0.27102 0.28512 0.31656 0.32310 0.37620 0.39280 0.39914 0.43990 0.48152 0.49405 0.49789 0.50547 0.52170 0.52275 0.54364 0.55412 0.55415 0.56081 0.58021 0.59839 0.60614 0.61451 0.62978 0.64352 0.90445 0.93598 0.93966 0.95507 0.95863 0.97653 0.99313 1.00294 1.00641 1.01057 1.01615 1.01865 1.03590 1.04199 1.04906 1.06414 1.07240 1.08024 1.10112 1.13576 1.16549 1.20251 1.23129 1.23473 1.24872 1.25318 1.27039 1.31786 1.32261 1.34188 1.35124 1.37702 1.38469 1.39059 1.42135 1.43010 1.43391 1.46603 1.49279 1.50685 1.53400 1.54302 1.57483 1.58469 1.58537 1.62682 1.64529 1.69432 1.71816 1.73443 1.74102 1.74937 1.79349 1.79895 1.83218 1.84139 2.00936 2.01670 2.02542 2.05081 2.13876 2.14612 2.22004 2.23302 2.27301 2.29187 2.30819 2.36487 2.38323 2.39752 2.44984 2.46526 2.47684 2.49365 2.63369 2.63978 2.64482 2.66432 2.69342 2.71778 2.75922 2.76581 2.81579 2.83323 3.06544 3.06873 3.07836 3.08591 3.11078 3.11707 3.13391 3.14082 3.14107 3.15571 3.16188 3.17122 3.20302 3.20827 3.28648 3.31606 3.31913 3.32111 3.33467 3.34650 3.39837 3.67808 3.67927 3.70262 3.71195 3.72805 3.75384 3.79320 3.90049 3.90319 3.90413 3.91533 3.92057 3.93955 3.95215 4.96293 4.96526 4.99422 4.99841 5.01923 5.05371 5.19724 5.32771 5.37272 5.40961 5.41507 5.42328 5.45125 5.46661 5.61646 5.64538 5.64596 5.65824 5.66649 5.67785 5.68693 49.84982 49.86846 49.88508 49.89631 49.91925 49.94277 49.98428 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 -0.638975 0.340212 0.340163 0.319095 -0.611219 0.319094 -0.651459 0.285248 0.351187 0.344816 -0.611163 0.351161 -0.740372 0.314052 0.367952 -0.651462 0.285267 0.344797 -0.740378 0.367944 0.314041 -0.00000 -0.0004 2.5712 -0.0000 2.5712 -50.5147 -48.1047 -35.1612 -0.0001 -4.8478 -0.0069 -5.9212 -3.5111 9.4323 -0.0001 -4.8478 -0.0069 0.0064 26.3655 -0.0105 0.0001 43.6028 0.0032 -0.0070 -12.8171 0.0187 -16.8921 -978.5414 -477.5433 -177.7330 0.0128 -84.9628 -0.0070 -0.0206 21.0637 -0.0543 -214.6962 -218.6181 -117.4719 -0.0082 -30.1701 -0.0157 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3227744 RMSD=2.436e-09 Dipole=-0.2896886,0.028804,-0.9687856 Quadrupole=-4.2340747,6.919415,-2.6853403,-3.502116,0.3815721,1.3256645 PG=C01 [X(H14O7)] 0 -0.4036141696 0.0400891642 -1.3487684688 0 -0.2079871057 0.7887805804 -0.7503772584 0 -0.2507551661 -0.7430926178 -0.7829867712 0 1.8039794208 -0.8374873807 0.8439916972 0 -1.5903063657 -0.0206015469 1.8815937169 0 -1.0307633383 0.7621329068 1.7391358421 0 -3.0730765691 0.0289913196 -0.5042654471 0 -3.758308491 0.5338972467 -0.9498199175 0 -2.30206047 0.0590670276 1.2195445195 0 -2.2737471775 0.0700427966 -1.0640749884 0 2.3624371767 -0.0546265206 0.697977485 0 2.5926424052 -0.08696285 -0.2492260945 0 0.0831106182 -1.768558212 0.772616983 0 -0.0941027597 -2.701336002 0.9242044619 0 -0.5735411422 -1.2507289549 1.3133895156 0 2.2912477879 0.0489279427 -2.1088090142 0 2.611141204 -0.4197474717 -2.8840520806 0 1.3152828358 0.0254346733 -2.1392954803 0 0.3833940754 1.7231991276 0.7853737365 0 1.2207016928 1.1876992197 0.8482709133 0 0.6296654609 2.6492393182 0.8644707074 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:-.4036,.0401,-1.3488;-.208,.7888,-.7504;-.2508,-.7431,-.783;1.804,-.8375,.844;-1.5903,-.0206,1.8816;-1.0308,.7621,1.7391;-3.0731,.029,-.5043;-3.7583,.5339,-.9498;-2.3021,.0591,1.2195;-2.2737,.07,-1.0641;2.3624,-.0546,.698;2.5926,-.087,-.2492;.0831,-1.7686,.7726;-.0941,-2.7013,.9242;-.5735,-1.2507,1.3134;2.2912,.0489,-2.1088;2.6111,-.4197,-2.8841;1.3153,.0254,-2.1393;.3834,1.7232,.7854;1.2207,1.1877,.8483;.6297,2.6492,.8645; 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/ CONF7 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 35 395.9201398995 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) -0.0193613372 0.000000 0.978203 0.000000 0.978186 1.532817 0.000000 3.232925 3.038876 2.622576 0.000000 3.441971 3.081100 3.068612 3.642128 0.000000 3.232618 2.622088 3.038950 3.375772 0.972654 0.000000 2.799882 2.974321 2.939268 5.133640 2.809518 3.121120 0.000000 3.414232 3.565042 3.736505 6.003124 3.608962 3.836936 0.960725 0.000000 3.193852 2.966179 2.976818 4.219528 0.975321 1.542878 1.888622 2.655610 0.000000 1.891916 2.209605 2.198339 4.592623 3.025272 3.143563 0.976729 1.559531 2.283821 0.000000 3.442264 3.068574 3.081560 0.972659 4.126292 3.642103 5.567512 6.365935 4.694944 4.961308 0.000000 3.194165 2.976845 2.966533 1.542855 4.694876 4.219433 5.672642 6.419570 5.112409 4.936636 0.975313 0.000000 2.829909 2.990691 1.892868 1.957901 2.661861 2.929039 3.850082 4.798395 3.037927 3.508371 2.852799 3.188993 0.000000 3.574579 3.872739 2.602645 2.661406 3.215829 3.679275 4.285965 5.234989 3.547130 4.047795 3.618126 3.928166 0.961487 0.000000 2.963473 2.924442 2.180981 2.458395 1.694072 2.107587 3.345031 4.295317 2.170749 3.207410 3.229452 3.717639 0.995878 1.576574 0.000000 2.800004 2.939200 2.974371 3.121249 5.567280 5.133332 5.599190 6.178639 5.672435 4.683065 2.809598 1.888744 4.059771 4.738462 4.648394 0.000000 3.414278 3.736388 3.565036 3.837229 6.365757 6.002847 6.178599 6.724625 6.419371 5.235871 3.609169 2.655823 4.645585 5.198731 5.333971 0.960724 0.000000 1.892024 2.198213 2.209679 3.143797 4.961060 4.592264 4.683058 5.235906 4.936407 3.746895 3.025402 2.283997 3.635367 4.336667 4.137304 0.976724 1.559519 0.000000 2.829630 1.892459 2.990735 2.928927 2.852724 1.957844 4.059643 4.645324 3.188966 3.635077 2.661750 3.037740 3.504669 4.452391 3.168402 3.849595 4.797892 3.507779 0.000000 2.963510 2.180817 2.924747 2.107513 3.229476 2.458423 4.648493 5.333960 3.717729 4.137317 1.693966 2.170595 3.168485 4.105980 3.062936 3.344726 4.295049 3.207079 0.995892 0.000000 3.574040 2.602057 3.872618 3.679225 3.618130 2.661434 4.738084 5.198138 3.928115 4.336052 3.215759 3.546886 4.452426 5.399636 4.105970 4.285192 5.234152 4.046855 0.961487 1.576606 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:.0002,1.4135,.0004;-.0247,.8057,-.7657;.0249,.8056,.7663;-1.4768,-1.3439,.8171;2.0626,-1.3418,-.0415;1.4766,-1.3434,-.8178;2.7996,1.3693,-.0225;3.3227,2.0066,-.5156;2.5541,-.5016,-.103;1.8731,1.6775,-.044;-2.0628,-1.3418,.0408;-2.5542,-.5015,.1028;.1623,-.809,1.7447;.3864,-.9299,2.6718;.9402,-1.124,1.2085;-2.7994,1.3695,.023;-3.3223,2.0069,.5162;-1.8728,1.6777,.0445;-.1625,-.8078,-1.7449;-.9405,-1.1232,-1.209;-.3867,-.9278,-2.6722; 1.6206673 0.9114080 0.8014297 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.14D-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 -535.322774372290 -535.322774372 1 5.336058984728e+02 -2.058051030220e+03 5.932215788127e+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 7.6121 162.88 0.0983 0.000 35 36 0.69587 -535.043033865 2 Singlet-A 7.6894 161.24 0.0189 0.000 34 36 0.68973 3 Singlet-A 7.8022 158.91 0.0573 0.000 32 37 0.18202 33 36 0.65528 33 39 -0.12330 4 Singlet-A 7.8575 157.79 0.0152 0.000 32 36 0.63891 32 39 -0.14278 33 37 0.20603 33 38 -0.10543 5 Singlet-A 8.0262 154.47 0.0072 0.000 29 36 0.10970 30 38 -0.13350 31 36 0.65018 32 37 -0.12867 6 Singlet-A 8.1175 152.74 0.1277 0.000 29 38 -0.13602 30 36 0.64506 30 39 0.11668 31 38 -0.11343 35 38 0.10501 7 Singlet-A 8.2005 151.19 0.0403 0.000 29 36 0.65531 30 38 -0.14315 31 36 -0.13794 8 Singlet-A 8.5167 145.58 0.0008 0.000 30 36 -0.14257 35 37 0.42693 35 38 0.52105 9 Singlet-A 8.5733 144.62 0.0080 0.000 31 37 -0.10695 32 36 -0.28013 32 39 -0.31133 33 37 0.43083 33 38 -0.15153 34 39 0.15965 35 37 -0.17780 35 38 0.12590 10 Singlet-A 8.5838 144.44 0.0149 0.000 31 36 0.18368 32 37 0.35653 32 38 -0.14478 33 36 -0.22226 33 39 -0.31092 34 37 -0.32876 35 39 0.19595 11 Singlet-A 8.6606 143.16 0.0387 0.000 32 37 0.22434 33 39 -0.17320 34 37 0.35413 34 38 0.46983 35 39 -0.21630 12 Singlet-A 8.6620 143.14 0.0031 0.000 32 39 -0.13653 33 37 0.18195 34 39 -0.17810 35 37 0.45444 35 38 -0.42312 13 Singlet-A 8.7225 142.14 0.0002 0.000 32 37 -0.14635 33 39 0.13205 34 37 -0.15217 34 38 0.46812 35 39 0.45046 14 Singlet-A 8.8504 140.09 0.0114 0.000 30 38 0.16816 32 37 0.10153 34 37 0.45247 34 38 -0.20255 35 36 -0.10298 35 39 0.40697 15 Singlet-A 8.8971 139.35 0.0009 0.000 29 38 0.19089 30 36 0.15642 30 39 -0.17486 31 37 0.14426 31 38 0.25057 33 38 0.31656 34 39 0.42214 35 37 0.13720 16 Singlet-A 8.9296 138.85 0.0044 0.000 29 38 -0.12873 30 36 -0.10830 30 39 0.10854 31 37 -0.13218 31 38 -0.18710 33 37 -0.17042 33 38 -0.28817 34 39 0.48702 35 37 0.17295 17 Singlet-A 8.9700 138.22 0.0024 0.000 29 36 0.21698 29 39 -0.15177 30 37 0.22084 30 38 0.47648 31 36 0.10278 31 39 -0.20252 32 38 0.15374 33 39 -0.10083 34 37 -0.11845 35 39 -0.17516 18 Singlet-A 9.0204 137.45 0.0036 0.000 28 36 0.63824 29 38 -0.15042 33 37 0.12904 33 38 0.11563 35 37 0.10146 19 Singlet-A 9.0613 136.83 0.0029 0.000 28 36 -0.18656 29 37 -0.12012 29 38 -0.26017 30 36 -0.11226 30 39 0.19923 31 37 -0.11387 31 38 -0.22022 33 37 0.14398 33 38 0.48066 20 Singlet-A 9.0967 136.30 0.0066 0.000 31 39 0.11853 32 37 0.32034 32 38 0.58851 33 39 0.14136 PT1578.500S Mon Apr 24 10:20:49 2023 -19.13953 -19.13952 -19.13514 -19.13235 -19.13234 -19.11736 -19.11734 -1.04038 -1.02677 -1.02517 -1.02233 -1.01532 -1.00532 -0.99927 -0.55899 -0.55672 -0.55154 -0.54633 -0.53629 -0.52658 -0.52638 -0.45205 -0.42001 -0.41234 -0.40694 -0.40265 -0.38901 -0.36845 -0.34152 -0.33802 -0.33533 -0.32711 -0.32446 -0.31755 -0.31346 -0.00349 0.02961 0.03138 0.03557 0.07985 0.08724 0.09375 0.10711 0.10969 0.12105 0.14110 0.14331 0.15936 0.15971 0.16945 0.17211 0.17904 0.19133 0.19507 0.20385 0.21167 0.21712 0.22104 0.22940 0.23818 0.24094 0.24116 0.24515 0.25118 0.26712 0.26859 0.26860 0.27102 0.28512 0.31656 0.32310 0.37620 0.39280 0.39914 0.43990 0.48152 0.49405 0.49789 0.50547 0.52170 0.52275 0.54364 0.55412 0.55415 0.56081 0.58021 0.59839 0.60614 0.61451 0.62978 0.64352 0.90445 0.93598 0.93966 0.95507 0.95863 0.97653 0.99313 1.00294 1.00641 1.01057 1.01615 1.01865 1.03590 1.04199 1.04906 1.06414 1.07240 1.08024 1.10112 1.13576 1.16549 1.20251 1.23129 1.23473 1.24872 1.25318 1.27039 1.31786 1.32261 1.34188 1.35124 1.37702 1.38469 1.39059 1.42135 1.43010 1.43391 1.46603 1.49279 1.50685 1.53400 1.54302 1.57483 1.58469 1.58537 1.62682 1.64529 1.69432 1.71816 1.73443 1.74102 1.74937 1.79349 1.79895 1.83218 1.84139 2.00936 2.01670 2.02542 2.05081 2.13876 2.14612 2.22004 2.23302 2.27301 2.29187 2.30819 2.36487 2.38323 2.39752 2.44984 2.46526 2.47684 2.49365 2.63369 2.63978 2.64482 2.66432 2.69342 2.71778 2.75922 2.76581 2.81579 2.83323 3.06544 3.06873 3.07836 3.08591 3.11078 3.11707 3.13391 3.14082 3.14107 3.15571 3.16188 3.17122 3.20302 3.20827 3.28648 3.31606 3.31913 3.32111 3.33467 3.34650 3.39837 3.67808 3.67927 3.70262 3.71195 3.72805 3.75384 3.79320 3.90049 3.90319 3.90413 3.91533 3.92057 3.93955 3.95215 4.96293 4.96526 4.99422 4.99841 5.01923 5.05371 5.19724 5.32771 5.37272 5.40961 5.41507 5.42328 5.45125 5.46661 5.61646 5.64538 5.64596 5.65824 5.66649 5.67785 5.68693 49.84982 49.86846 49.88508 49.89631 49.91925 49.94277 49.98428 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 -0.638975 0.340212 0.340163 0.319095 -0.611219 0.319094 -0.651459 0.285248 0.351187 0.344816 -0.611163 0.351161 -0.740372 0.314052 0.367952 -0.651462 0.285267 0.344797 -0.740378 0.367944 0.314041 -0.00000 -0.0004 2.5712 -0.0000 2.5712 -50.5147 -48.1047 -35.1612 -0.0001 -4.8478 -0.0069 -5.9212 -3.5111 9.4323 -0.0001 -4.8478 -0.0069 0.0064 26.3655 -0.0105 0.0001 43.6028 0.0032 -0.0070 -12.8171 0.0187 -16.8921 -978.5414 -477.5433 -177.7330 0.0128 -84.9628 -0.0070 -0.0206 21.0637 -0.0543 -214.6962 -218.6181 -117.4719 -0.0082 -30.1701 -0.0157 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF7gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3227744 RMSD=2.436e-09 PG=C01 [X(H14O7)] 0 -0.4036141696 0.0400891642 -1.3487684688 0 -0.2079871057 0.7887805804 -0.7503772584 0 -0.2507551661 -0.7430926178 -0.7829867712 0 1.8039794208 -0.8374873807 0.8439916972 0 -1.5903063657 -0.0206015469 1.8815937169 0 -1.0307633383 0.7621329068 1.7391358421 0 -3.0730765691 0.0289913196 -0.5042654471 0 -3.758308491 0.5338972467 -0.9498199175 0 -2.30206047 0.0590670276 1.2195445195 0 -2.2737471775 0.0700427966 -1.0640749884 0 2.3624371767 -0.0546265206 0.697977485 0 2.5926424052 -0.08696285 -0.2492260945 0 0.0831106182 -1.768558212 0.772616983 0 -0.0941027597 -2.701336002 0.9242044619 0 -0.5735411422 -1.2507289549 1.3133895156 0 2.2912477879 0.0489279427 -2.1088090142 0 2.611141204 -0.4197474717 -2.8840520806 0 1.3152828358 0.0254346733 -2.1392954803 0 0.3833940754 1.7231991276 0.7853737365 0 1.2207016928 1.1876992197 0.8482709133 0 0.6296654609 2.6492393182 0.8644707074 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:-.4036,.0401,-1.3488;-.208,.7888,-.7504;-.2508,-.7431,-.783;1.804,-.8375,.844;-1.5903,-.0206,1.8816;-1.0308,.7621,1.7391;-3.0731,.029,-.5043;-3.7583,.5339,-.9498;-2.3021,.0591,1.2195;-2.2737,.07,-1.0641;2.3624,-.0546,.698;2.5926,-.087,-.2492;.0831,-1.7686,.7726;-.0941,-2.7013,.9242;-.5735,-1.2507,1.3134;2.2912,.0489,-2.1088;2.6111,-.4197,-2.8841;1.3153,.0254,-2.1393;.3834,1.7232,.7854;1.2207,1.1877,.8483;.6297,2.6492,.8645; 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/ CONF7 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 35 395.9201398995 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) -0.0193613372 0.000000 0.978203 0.000000 0.978186 1.532817 0.000000 3.232925 3.038876 2.622576 0.000000 3.441971 3.081100 3.068612 3.642128 0.000000 3.232618 2.622088 3.038950 3.375772 0.972654 0.000000 2.799882 2.974321 2.939268 5.133640 2.809518 3.121120 0.000000 3.414232 3.565042 3.736505 6.003124 3.608962 3.836936 0.960725 0.000000 3.193852 2.966179 2.976818 4.219528 0.975321 1.542878 1.888622 2.655610 0.000000 1.891916 2.209605 2.198339 4.592623 3.025272 3.143563 0.976729 1.559531 2.283821 0.000000 3.442264 3.068574 3.081560 0.972659 4.126292 3.642103 5.567512 6.365935 4.694944 4.961308 0.000000 3.194165 2.976845 2.966533 1.542855 4.694876 4.219433 5.672642 6.419570 5.112409 4.936636 0.975313 0.000000 2.829909 2.990691 1.892868 1.957901 2.661861 2.929039 3.850082 4.798395 3.037927 3.508371 2.852799 3.188993 0.000000 3.574579 3.872739 2.602645 2.661406 3.215829 3.679275 4.285965 5.234989 3.547130 4.047795 3.618126 3.928166 0.961487 0.000000 2.963473 2.924442 2.180981 2.458395 1.694072 2.107587 3.345031 4.295317 2.170749 3.207410 3.229452 3.717639 0.995878 1.576574 0.000000 2.800004 2.939200 2.974371 3.121249 5.567280 5.133332 5.599190 6.178639 5.672435 4.683065 2.809598 1.888744 4.059771 4.738462 4.648394 0.000000 3.414278 3.736388 3.565036 3.837229 6.365757 6.002847 6.178599 6.724625 6.419371 5.235871 3.609169 2.655823 4.645585 5.198731 5.333971 0.960724 0.000000 1.892024 2.198213 2.209679 3.143797 4.961060 4.592264 4.683058 5.235906 4.936407 3.746895 3.025402 2.283997 3.635367 4.336667 4.137304 0.976724 1.559519 0.000000 2.829630 1.892459 2.990735 2.928927 2.852724 1.957844 4.059643 4.645324 3.188966 3.635077 2.661750 3.037740 3.504669 4.452391 3.168402 3.849595 4.797892 3.507779 0.000000 2.963510 2.180817 2.924747 2.107513 3.229476 2.458423 4.648493 5.333960 3.717729 4.137317 1.693966 2.170595 3.168485 4.105980 3.062936 3.344726 4.295049 3.207079 0.995892 0.000000 3.574040 2.602057 3.872618 3.679225 3.618130 2.661434 4.738084 5.198138 3.928115 4.336052 3.215759 3.546886 4.452426 5.399636 4.105970 4.285192 5.234152 4.046855 0.961487 1.576606 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:.0002,1.4135,.0004;-.0247,.8057,-.7657;.0249,.8056,.7663;-1.4768,-1.3439,.8171;2.0626,-1.3418,-.0415;1.4766,-1.3434,-.8178;2.7996,1.3693,-.0225;3.3227,2.0066,-.5156;2.5541,-.5016,-.103;1.8731,1.6775,-.044;-2.0628,-1.3418,.0408;-2.5542,-.5015,.1028;.1623,-.809,1.7447;.3864,-.9299,2.6718;.9402,-1.124,1.2085;-2.7994,1.3695,.023;-3.3223,2.0069,.5162;-1.8728,1.6777,.0445;-.1625,-.8078,-1.7449;-.9405,-1.1232,-1.209;-.3867,-.9278,-2.6722; 1.6206673 0.9114080 0.8014297 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.40D-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 -535.328449102289 -535.345132226485 -0.016683124196 -535.345254266496 -0.000122040011 -535.345331728261 -0.000077461765 -535.345346985008 -0.000015256747 -535.345347298400 -0.000000313391 -535.345347347366 -0.000000048966 -535.345347353614 -0.000000006248 -535.345347353662 -0.000000000048 -535.345347353725 -0.000000000063 -535.345347354 10 5.335441309540e+02 -2.058147606190e+03 5.933573493199e+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. PT561.800S Mon Apr 24 10:21:59 2023 -19.13755 -19.13754 -19.13285 -19.13102 -19.13102 -19.11709 -19.11707 -1.03729 -1.02403 -1.02221 -1.01958 -1.01222 -1.00338 -0.99710 -0.55608 -0.55358 -0.54859 -0.54350 -0.53297 -0.52480 -0.52469 -0.45096 -0.41908 -0.41146 -0.40598 -0.40215 -0.38918 -0.36855 -0.34006 -0.33672 -0.33373 -0.32646 -0.32362 -0.31755 -0.31360 -0.00332 0.02887 0.03057 0.03492 0.07941 0.08588 0.09386 0.10726 0.11008 0.12025 0.13997 0.14248 0.15865 0.15903 0.16939 0.17064 0.17640 0.18917 0.19437 0.20015 0.20758 0.21548 0.21560 0.22702 0.23226 0.23793 0.23841 0.24434 0.24793 0.26286 0.26449 0.26744 0.26857 0.28085 0.30813 0.31760 0.35907 0.37242 0.38949 0.42662 0.46307 0.46495 0.47504 0.48847 0.49298 0.49691 0.51048 0.51979 0.52068 0.52390 0.53154 0.53485 0.56190 0.57054 0.57170 0.58624 0.59099 0.60756 0.62248 0.64298 0.67151 0.68028 0.70789 0.72042 0.72790 0.74873 0.75041 0.77291 0.77473 0.77671 0.80015 0.80503 0.81597 0.81713 0.83923 0.84431 0.85202 0.87330 0.88282 0.88590 0.90160 0.91577 0.92510 0.93305 0.93818 0.94416 0.94421 0.97566 0.98831 1.00149 1.00417 1.01805 1.02172 1.02560 1.03796 1.04126 1.06403 1.07123 1.08336 1.08678 1.10874 1.11885 1.13104 1.15360 1.15750 1.15932 1.17622 1.18022 1.20416 1.20776 1.22209 1.22947 1.23620 1.24758 1.26532 1.27480 1.28520 1.30173 1.31693 1.33078 1.34227 1.35520 1.36330 1.38473 1.40018 1.42438 1.43419 1.43542 1.46157 1.46775 1.49858 1.50614 1.51008 1.51425 1.55259 1.56552 1.57602 1.58934 1.60472 1.63896 1.65742 1.74073 1.75566 1.76995 1.78006 1.80187 1.84224 1.84252 1.93226 1.97629 1.97656 2.00429 2.03667 2.06354 2.07607 2.09864 2.10409 2.17210 2.23690 2.26237 2.31125 2.65813 2.68900 2.68953 2.69707 2.71354 2.75282 2.79592 2.80407 2.83275 2.86486 2.87186 2.91769 2.94714 3.00924 3.06380 3.12701 3.13921 3.14642 3.18275 3.20335 3.21321 3.26129 3.27165 3.29030 3.30912 3.31752 3.32041 3.34312 3.34318 3.36764 3.37195 3.40429 3.40780 3.41200 3.42881 3.45408 3.45824 3.45972 3.46279 3.46828 3.48912 3.49691 3.51500 3.51827 3.55009 3.55455 3.56422 3.57742 3.72219 3.81133 3.82276 3.83469 3.84884 3.85801 3.88922 3.97985 4.00783 4.01125 4.04487 4.04795 4.11562 4.11820 4.13990 4.14127 4.18071 4.19001 4.19051 4.20050 4.24992 4.29443 4.30397 4.31690 4.36150 4.38125 4.39721 4.40481 4.41094 4.62312 4.63103 4.63998 4.65614 4.67195 4.68479 4.78222 4.79614 4.81172 4.85148 4.86120 4.86635 4.89364 4.90930 5.01385 5.04768 5.04892 5.07160 5.07272 5.10022 5.11135 5.15372 5.15951 5.16368 5.16485 5.21601 5.22155 5.23327 5.24475 5.25824 5.27052 5.27632 5.29806 5.30649 5.30833 5.33102 5.33845 5.34574 5.36466 5.37442 5.37842 5.40113 5.41770 5.42125 5.44833 5.46056 5.46451 5.48068 5.48960 5.49400 5.51774 5.52430 5.56426 5.59932 5.60161 5.61048 5.61357 5.63387 5.63853 5.68873 5.73826 5.75254 5.76136 5.78078 5.78797 5.79461 5.80216 5.82463 5.84212 5.86079 6.91473 6.93049 6.94412 6.96185 6.98496 7.00967 7.01853 7.02074 7.03995 7.04725 7.07734 7.08204 7.10576 7.14637 14.33232 14.33408 14.33675 14.34805 14.37616 14.37886 14.39574 14.40032 14.40587 14.40961 14.42046 14.42130 14.43076 14.43090 14.44106 14.44801 14.46140 14.46803 14.47515 14.50786 14.52003 14.65664 14.66644 14.67007 14.67256 14.70315 14.70710 14.79211 15.03913 15.04969 15.07320 15.07434 15.07644 15.08880 15.09039 49.97730 49.99337 50.01241 50.01972 50.04422 50.05824 50.07645 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 -0.602865 0.307984 0.307802 0.295294 -0.616028 0.295271 -0.628499 0.240789 0.339118 0.370850 -0.615996 0.339064 -0.679621 0.257787 0.413876 -0.628466 0.240801 0.370833 -0.679658 0.413904 0.257762 -0.00000 -0.0004 2.3591 -0.0000 2.3591 -49.5380 -47.6900 -35.2984 -0.0001 -4.3758 -0.0066 -5.3626 -3.5145 8.8771 -0.0001 -4.3758 -0.0066 0.0062 24.4653 -0.0102 0.0002 41.5140 0.0031 -0.0068 -12.4479 0.0178 -16.3574 -963.5485 -475.0065 -179.1557 0.0125 -78.7842 -0.0067 -0.0190 20.6023 -0.0536 -213.2270 -218.2322 -117.9378 -0.0070 -28.7491 -0.0149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3453474 RMSD=1.411e-09 Dipole=-0.2657834,0.0264381,-0.8888956 Quadrupole=-3.8550972,6.5152517,-2.6601545,-3.1601223,0.2776455,1.2116885 PG=C01 [X(H14O7)] 0 -0.4036141696 0.0400891642 -1.3487684688 0 -0.2079871057 0.7887805804 -0.7503772584 0 -0.2507551661 -0.7430926178 -0.7829867712 0 1.8039794208 -0.8374873807 0.8439916972 0 -1.5903063657 -0.0206015469 1.8815937169 0 -1.0307633383 0.7621329068 1.7391358421 0 -3.0730765691 0.0289913196 -0.5042654471 0 -3.758308491 0.5338972467 -0.9498199175 0 -2.30206047 0.0590670276 1.2195445195 0 -2.2737471775 0.0700427966 -1.0640749884 0 2.3624371767 -0.0546265206 0.697977485 0 2.5926424052 -0.08696285 -0.2492260945 0 0.0831106182 -1.768558212 0.772616983 0 -0.0941027597 -2.701336002 0.9242044619 0 -0.5735411422 -1.2507289549 1.3133895156 0 2.2912477879 0.0489279427 -2.1088090142 0 2.611141204 -0.4197474717 -2.8840520806 0 1.3152828358 0.0254346733 -2.1392954803 0 0.3833940754 1.7231991276 0.7853737365 0 1.2207016928 1.1876992197 0.8482709133 0 0.6296654609 2.6492393182 0.8644707074