Gaussian 16 GINC-DUBNIO LAMSABHI Optimization 6Agua-solo CONF3 water EM64L-G16RevC.01 7-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.691,-.284,-.1074;1.9904,-.8381,.3029;3.0079,-.7955,-.8615;1.4992,2.648,-.7428;-.1981,.2011,1.4922;-.4615,-.8657,-1.8321;.4937,-1.5368,1.0023;.4792,-2.3983,1.4358;-2.7811,.3384,-.0423;-2.0419,.6979,.4987;-.0693,-1.6202,.1945;-3.0544,1.0627,-.6181;-.5441,1.1052,1.3792;-.0132,1.4615,.6339;1.0378,1.8045,-.8144;1.7139,1.1126,-.6335;-1.0399,-1.4121,-1.285;-1.7116,-.7881,-.9292; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4359904/Gau-44039.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4359904/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF3 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 4 5 5 6 7 7 9 9 9 10 11 13 14 15 17 2 3 16 7 15 7 13 17 8 11 10 12 18 13 17 14 15 16 18 0.983 0.9647 1.7838 1.7937 0.9641 1.9337 0.9746 0.9656 0.9645 0.9881 0.984 0.9648 1.7888 1.7846 1.7816 0.982 1.822 0.9842 0.9835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 7 2 2 2 5 5 8 10 10 12 5 5 10 4 4 14 6 6 11 1 1 1 5 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 16 16 13 5 8 11 8 11 11 12 18 18 10 14 14 14 16 16 11 18 18 105.1614 100.0243 111.3768 158.6587 92.7076 122.3887 100.9257 133.1206 94.5345 106.4714 105.4643 93.0683 110.2553 98.2429 103.4501 99.3282 112.4378 105.8186 96.7681 102.1404 104.7772 98.3793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 9 7 13 1 9 1 9 7 13 1 9 2 10 11 14 16 18 2 10 11 14 16 18 7 13 17 15 15 17 7 13 17 15 15 17 6 6 3 2 5 4 6 6 3 2 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.4382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.2901 175.4786 170.6351 168.9967 176.5648 191.0016 184.7358 191.0947 175.2452 182.1345 171.5525 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 3 3 16 16 16 2 2 3 3 13 13 13 7 7 2 2 5 5 8 8 12 12 18 18 10 10 12 12 5 5 10 10 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 7 7 15 15 15 15 7 7 7 13 13 17 17 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 15 5 8 11 5 8 11 4 14 4 14 2 8 11 10 14 6 18 6 18 6 18 5 14 5 14 6 11 6 11 4 16 4 16 -148.0333 65.1552 -53.638 -34.4186 178.7699 59.9767 145.4717 31.3689 -105.0542 140.843 64.8826 -153.9508 -36.3093 63.0221 -38.6931 -11.0282 -117.1693 81.4915 -24.6496 -141.2141 112.6447 -152.796 -48.3401 -42.4198 62.036 -68.8738 34.5016 38.0565 141.432 -130.4115 -20.7849 130.1479 -120.2255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 294.6354570381 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 2.85D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 31 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00045 0.00154 0.00436 0.00513 0.00564 0.00717 0.01193 0.01384 0.01447 0.01707 0.01917 0.02080 0.02621 0.02956 0.03681 0.04007 0.04207 0.04536 0.05135 0.05358 0.05813 0.05949 0.06061 0.06138 0.06432 0.06706 0.07046 0.07407 0.07768 0.08463 0.08779 0.09455 0.10799 0.12027 0.13813 0.47366 0.48789 0.49815 0.50389 0.50795 0.52043 0.54090 0.54404 0.54521 0.54659 0.55273 0.60335 -1.82066002e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 1.85640 1.82366 3.36459 3.37583 1.82348 3.51631 1.84767 1.82368 1.82333 1.86508 1.86490 1.82355 3.37022 3.34618 3.31869 1.85270 3.46894 1.86024 1.86155 1.83919 1.80998 1.94854 2.90804 1.55944 2.10213 2.00213 2.17290 1.73627 1.85888 1.83695 1.73208 1.93323 1.70289 1.81114 1.85758 1.93281 1.83611 1.63666 1.91966 1.83989 1.73335 3.19519 3.02621 3.11287 2.97035 3.00074 3.04170 3.30146 3.24246 3.33285 3.10837 3.16741 2.98198 -2.17037 1.86023 -0.44410 -0.13200 -2.38458 1.59427 2.05533 0.11155 -2.27628 2.06313 1.15201 -2.90807 -0.85445 0.74635 -1.15691 0.49296 -1.40819 2.07620 0.17504 -1.94984 2.43218 -2.05976 -0.20604 -0.07310 1.78062 -1.98502 -0.01412 -0.07329 1.89761 -1.79993 0.06178 2.73622 -1.68525 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00007 0.00000 -0.00076 -0.00110 -0.00001 0.00025 0.00004 -0.00001 -0.00003 0.00002 -0.00007 0.00000 -0.00020 0.00084 -0.00045 -0.00004 0.00085 0.00007 -0.00003 -0.00007 0.00016 0.00008 0.00038 -0.00030 0.00037 0.00084 -0.00116 -0.00018 0.00026 0.00004 0.00031 0.00011 0.00010 -0.00020 -0.00047 0.00005 0.00013 0.00047 0.00016 0.00003 0.00062 -0.00025 -0.00035 -0.00061 -0.00076 -0.00038 -0.00067 -0.00040 0.00007 -0.00016 0.00022 0.00039 0.00001 -0.00053 0.00093 -0.00081 -0.00036 0.00110 -0.00064 0.00050 0.00032 0.00044 0.00026 0.00266 0.00230 0.00187 -0.00239 -0.00188 0.00033 0.00002 0.00002 -0.00029 -0.00116 -0.00147 0.00050 0.00020 0.00068 0.00038 -0.00016 0.00010 -0.00006 0.00021 -0.00110 -0.00084 -0.00093 -0.00068 -0.00003 0.00001 0.00067 0.00028 0.00001 0.00014 0.00001 0.00000 0.00000 -0.00000 0.00003 0.00001 -0.00025 -0.00000 -0.00016 0.00002 -0.00029 -0.00006 0.00003 -0.00003 -0.00004 0.00006 0.00005 -0.00013 -0.00013 0.00020 -0.00010 0.00024 -0.00000 -0.00007 -0.00017 0.00003 -0.00026 0.00005 0.00003 0.00001 -0.00007 -0.00030 0.00042 -0.00004 -0.00010 -0.00007 0.00025 -0.00001 0.00023 0.00016 0.00027 0.00007 -0.00006 0.00032 -0.00012 -0.00018 0.00006 -0.00033 -0.00004 -0.00013 -0.00030 -0.00002 -0.00010 0.00019 0.00027 0.00021 0.00029 0.00015 -0.00019 -0.00004 0.00001 0.00004 0.00010 0.00012 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00047 0.00001 -0.00058 -0.00010 0.00001 -0.00016 0.00023 0.00006 0.00004 0.00001 -0.00010 -0.00081 -0.00000 0.00039 0.00005 -0.00000 -0.00002 0.00002 -0.00005 0.00001 -0.00045 0.00083 -0.00061 -0.00002 0.00057 0.00001 -0.00000 -0.00009 0.00012 0.00013 0.00043 -0.00043 0.00024 0.00104 -0.00126 0.00005 0.00027 -0.00003 0.00014 0.00014 -0.00016 -0.00015 -0.00043 0.00006 0.00006 0.00017 0.00057 -0.00001 0.00052 -0.00032 -0.00009 -0.00062 -0.00053 -0.00022 -0.00040 -0.00033 0.00001 0.00015 0.00010 0.00021 0.00007 -0.00085 0.00089 -0.00093 -0.00066 0.00108 -0.00074 0.00069 0.00059 0.00065 0.00054 0.00281 0.00211 0.00182 -0.00238 -0.00184 0.00042 0.00014 0.00001 -0.00028 -0.00121 -0.00150 0.00047 0.00017 0.00065 0.00035 -0.00063 0.00011 -0.00063 0.00011 -0.00109 -0.00101 -0.00070 -0.00062 1.85644 1.82366 3.36449 3.37502 1.82347 3.51670 1.84772 1.82367 1.82331 1.86510 1.86485 1.82356 3.36977 3.34702 3.31808 1.85268 3.46951 1.86025 1.86154 1.83910 1.81009 1.94867 2.90846 1.55901 2.10236 2.00317 2.17164 1.73632 1.85915 1.83692 1.73222 1.93337 1.70273 1.81099 1.85715 1.93287 1.83617 1.63683 1.92023 1.83988 1.73386 3.19488 3.02612 3.11225 2.96983 3.00052 3.04130 3.30113 3.24247 3.33301 3.10847 3.16762 2.98205 -2.17122 1.86112 -0.44503 -0.13266 -2.38350 1.59353 2.05602 0.11214 -2.27563 2.06367 1.15482 -2.90595 -0.85262 0.74397 -1.15874 0.49339 -1.40806 2.07621 0.17476 -1.95105 2.43069 -2.05929 -0.20587 -0.07245 1.78097 -1.98566 -0.01401 -0.07393 1.89772 -1.80102 0.06078 2.73552 -1.68587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.001508 0.000472 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.464301e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 4 5 5 6 7 7 9 9 9 10 11 13 14 15 17 2 3 16 7 15 7 13 17 8 11 10 12 18 13 17 14 15 16 18 0.9824 0.965 1.7805 1.7864 0.9649 1.8608 0.9777 0.965 0.9649 0.987 0.9869 0.965 1.7834 1.7707 1.7562 0.9804 1.8357 0.9844 0.9851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 7 2 2 2 5 5 8 10 10 12 5 5 10 4 4 14 6 6 11 1 1 1 5 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 16 16 13 5 8 11 8 11 11 12 18 18 10 14 14 14 16 16 11 18 18 105.3781 103.704 111.6428 166.6183 89.3493 120.443 114.7137 124.4981 99.4808 106.506 105.2495 99.2411 110.7659 97.5684 103.7708 106.4317 110.7417 105.2013 93.7736 109.9885 105.4179 99.3135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 9 7 13 1 9 1 9 7 13 1 2 10 11 14 16 18 2 10 11 14 16 7 13 17 15 15 17 7 13 17 15 15 6 6 3 2 5 4 6 6 3 2 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.0712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.3892 178.3545 170.1887 171.9298 174.2767 189.16 185.7795 190.9584 178.0963 181.4792 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 3 3 16 16 16 2 2 3 3 13 13 13 7 7 2 2 5 5 8 8 12 12 18 18 10 10 12 12 5 5 10 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 7 7 7 7 7 7 15 15 15 15 7 7 7 13 13 17 17 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 5 8 11 5 8 11 4 14 4 14 2 8 11 10 14 6 18 6 18 6 18 5 14 5 14 6 11 6 11 4 16 4 -124.3532 106.5835 -25.4451 -7.5632 -136.6264 91.345 117.7615 6.3914 -130.4213 118.2087 66.005 -166.6199 -48.9562 42.7626 -66.2858 28.2447 -80.6836 118.9572 10.0289 -111.7178 139.3539 -118.0156 -11.805 -4.1884 102.0223 -113.7335 -0.8091 -4.1994 108.725 -103.1286 3.5398 156.7738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0145747264 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.691,-.284,-.1074;1.9904,-.8382,.3029;3.0079,-.7955,-.8615;1.4992,2.648,-.7428;-.1981,.2011,1.4921;-.4615,-.8657,-1.8321;.4937,-1.5368,1.0023;.4792,-2.3983,1.4358;-2.7811,.3384,-.0423;-2.042,.6979,.4987;-.0693,-1.6202,.1945;-3.0544,1.0627,-.6181;-.5441,1.1052,1.3792;-.0132,1.4615,.6339;1.0378,1.8045,-.8144;1.7139,1.1126,-.6335;-1.0399,-1.4121,-1.285;-1.7116,-.7881,-.9292; 0.000000 0.982978 0.000000 0.964718 1.546919 0.000000 3.228163 3.672607 3.761405 0.000000 3.337829 2.698906 4.100203 3.723313 0.000000 3.640233 3.251278 3.603310 4.168623 3.501190 0.000000 2.762062 1.793698 3.216274 4.644241 1.933662 3.065377 0.000000 3.426846 2.449686 3.773653 5.590286 2.686792 3.729980 0.964485 0.000000 5.507777 4.926518 5.955633 4.913827 3.007478 3.167679 3.915596 4.505984 0.000000 4.871597 4.319450 5.438887 4.228915 2.152547 3.221096 3.417190 4.101334 0.983953 0.000000 3.081507 2.205819 3.356253 4.642844 2.239995 2.197768 0.988136 1.564317 3.353505 3.058984 0.000000 5.923177 5.469114 6.345365 4.823265 3.654243 3.451936 4.687417 5.355653 0.964776 1.550868 4.094965 0.000000 3.821801 3.370310 4.609834 3.325382 0.974611 3.768879 2.863494 3.650341 2.759125 1.784618 3.009465 3.208207 0.000000 3.302925 3.067986 4.056802 2.364384 1.536035 3.420331 3.063132 3.972856 3.062664 2.171934 3.113389 3.312929 0.981995 0.000000 2.755907 3.023154 3.262472 0.964125 3.068952 3.227040 3.841969 4.799846 4.162851 3.526101 3.737897 4.163490 2.793453 1.822034 0.000000 1.783842 2.181462 2.316746 1.554181 3.000873 3.175398 3.344286 4.258252 4.599377 3.944680 3.366552 4.768616 3.024888 2.170506 0.984187 0.000000 4.071688 3.468906 4.116307 4.819265 3.320194 0.965570 2.756643 3.268471 2.764195 2.939041 1.781647 3.260028 3.698798 3.604761 3.858058 3.792377 0.000000 4.506890 3.901934 4.719968 4.706423 3.021920 1.544000 3.025633 3.603540 1.788750 2.087153 2.156882 2.307669 3.205714 3.223155 3.780680 3.928639 0.983463 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.691,-.284,-.1074;1.9904,-.8382,.3029;3.0079,-.7955,-.8615;1.4992,2.648,-.7428;-.1981,.2011,1.4921;-.4615,-.8657,-1.8321;.4937,-1.5368,1.0023;.4792,-2.3983,1.4358;-2.7811,.3384,-.0423;-2.042,.6979,.4987;-.0693,-1.6202,.1945;-3.0544,1.0627,-.6181;-.5441,1.1052,1.3792;-.0132,1.4615,.6339;1.0378,1.8045,-.8144;1.7139,1.1126,-.6335;-1.0399,-1.4121,-1.285;-1.7116,-.7881,-.9292; 1.9226046 1.2231751 1.0401025 -19.12939 -19.12486 -19.12451 -19.12292 -19.12242 -19.11538 -1.02690 -1.01756 -1.01373 -1.00619 -1.00406 -0.99386 -0.54361 -0.53767 -0.53316 -0.52711 -0.52534 -0.51980 -0.43192 -0.41273 -0.40466 -0.40050 -0.39580 -0.37599 -0.32843 -0.32639 -0.32423 -0.32314 -0.32060 -0.31507 0.00735 0.04799 0.05546 0.06485 0.08272 0.10350 0.11372 0.11913 0.12824 0.14763 0.14957 0.15904 0.16321 0.16730 0.17677 0.18519 0.19552 0.20624 0.21249 0.21815 0.23068 0.23766 0.24241 0.24726 0.25780 0.26277 0.27381 0.27537 0.28470 0.29534 0.34386 0.36424 0.37652 0.39831 0.45616 0.46922 0.50809 0.51513 0.52344 0.53036 0.55028 0.55678 0.57383 0.58832 0.60656 0.62149 0.64442 0.65653 0.90959 0.94074 0.95515 0.97513 0.97790 0.98463 0.99225 1.01301 1.03142 1.04735 1.05844 1.06119 1.07088 1.07944 1.08403 1.08964 1.10633 1.11918 1.20387 1.24300 1.25294 1.26261 1.27207 1.28100 1.31290 1.32196 1.34504 1.37482 1.37794 1.39777 1.40787 1.42815 1.43643 1.47835 1.49599 1.52201 1.57100 1.59938 1.60752 1.62298 1.64081 1.67302 1.69885 1.72925 1.73977 1.76242 1.80813 1.82982 2.01542 2.02497 2.03086 2.05038 2.06739 2.19666 2.27765 2.29072 2.29907 2.36047 2.37010 2.42746 2.52834 2.58324 2.58676 2.61348 2.63140 2.67774 2.70589 2.72179 2.73842 2.74434 2.77760 2.81899 3.06395 3.07842 3.08295 3.08736 3.09779 3.11991 3.12523 3.13900 3.15311 3.15830 3.18236 3.20531 3.28325 3.30086 3.31439 3.32884 3.34970 3.38168 3.68029 3.69695 3.70155 3.72401 3.73990 3.75059 3.89329 3.89885 3.90684 3.91046 3.93440 3.94838 4.99143 4.99429 5.01002 5.01230 5.02862 5.06244 5.34021 5.37586 5.39626 5.41952 5.43235 5.48128 5.64581 5.65409 5.66397 5.67929 5.69017 5.71569 49.86900 49.87578 49.89679 49.90820 49.92239 49.95908 1-A. 3.2312 -0.6727 -2.8678 4.3724 -45.6921 -32.6591 -43.1162 -6.0283 -1.5656 -8.6601 -5.2030 7.8300 -2.6270 -6.0283 -1.5656 -8.6601 14.4215 7.3828 -8.5151 20.7534 14.7877 -28.6262 8.2543 -12.9525 8.3963 11.9874 -848.8488 -315.0627 -264.8231 -59.0154 -15.7865 8.3082 -69.7435 0.4127 -27.1186 -152.0987 -158.8277 -120.8269 -15.7354 -8.3674 -15.0412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.554,-.1047,-.4822;1.8641,-.661,-.0583;2.5887,-.3963,-1.4015;2.0253,2.9324,.3435;-.149,.2024,1.2759;-1.3157,-2.2521,-1.6641;.5409,-1.4673,.8306;.7344,-2.1662,1.4671;-2.5849,.454,-.4481;-1.8676,.7732,.1497;-.1943,-1.8009,.2629;-2.509,.9923,-1.2455;-.5478,1.0951,1.2855;.104,1.647,.804;1.4367,2.4022,-.2075;1.908,1.5485,-.3416;-1.595,-2.1029,-.7524;-1.9945,-1.2025,-.7449; 0.000000 0.982365 0.000000 0.965038 1.548917 0.000000 3.191428 3.619335 3.800320 0.000000 3.239037 2.564794 3.875772 3.612404 0.000000 4.580657 3.901447 4.330922 6.486201 4.003636 0.000000 2.762738 1.786413 3.212882 4.668856 1.860751 3.207187 0.000000 3.370544 2.422585 3.847056 5.378118 2.535170 3.743608 0.964867 0.000000 5.169287 4.603147 5.328947 5.293647 2.994880 3.226788 3.885544 4.642326 0.000000 4.551939 4.003188 4.861266 4.455772 2.132489 3.570214 3.359198 4.140687 0.986860 0.000000 3.314391 2.374787 3.533803 5.228446 2.245324 2.274672 0.986957 1.564024 3.362285 3.072175 0.000000 5.236397 4.823565 5.285708 5.181562 3.542716 3.482067 4.434145 5.277627 0.964982 1.551141 3.928669 0.000000 3.766305 3.272107 4.391031 3.298997 0.977743 4.526925 2.821038 3.508943 2.750715 1.770725 3.091491 3.203562 0.000000 3.274964 3.027948 3.900383 2.357013 1.540628 4.828033 3.144979 3.921409 3.197098 2.253621 3.502827 3.384821 0.980405 0.000000 2.758364 3.096491 3.253355 0.964944 3.090996 5.599970 4.105353 4.916116 4.475126 3.701308 4.532945 4.316705 2.806388 1.835684 0.000000 1.780464 2.227963 2.317061 1.548642 2.942687 5.156096 3.512573 4.295051 4.625528 3.885551 4.000397 4.542740 2.980555 2.139305 0.984396 0.000000 4.613063 3.811411 4.564781 6.297779 3.394095 0.965049 2.733536 3.218185 2.758684 3.026566 1.756173 3.264741 3.934122 4.401303 5.457551 5.076700 0.000000 4.686499 3.956506 4.699658 5.868629 3.076298 1.551514 2.996806 3.642634 1.783443 2.172518 2.148137 2.309159 3.390389 3.863025 5.005634 4.791710 0.985088 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.0703,-1.4901,-.5565;1.2275,-1.572,-.0585;1.8765,-1.8184,-1.4431;3.2616,1.4214,-.0192;.0667,.3069,1.2456;-2.4304,-1.3654,-1.3996;-.2479,-1.5025,.9464;-.3963,-2.1538,1.6427;-2.0106,1.6798,-.4184;-1.1877,1.6155,.1224;-1.0911,-1.439,.4375;-1.7289,2.0427,-1.267;.1915,1.2744,1.1793;.9951,1.3685,.6256;2.4424,1.2423,-.4966;2.3898,.2614,-.5601;-2.5195,-1.0303,-.499;-2.3914,-.0561,-.5681; 1.8498440 1.1611146 0.8689799 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 1.27126946e+00 -2.64677203e-01 -1.12826638e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.000269947 -0.000490714 0.000399472 0.000216596 0.000761929 -0.000059518 0.000274783 -0.000195334 -0.000364312 0.000871841 0.000253794 0.000187511 0.000299996 -0.000149462 -0.000427121 -0.000137244 0.000176690 -0.000185381 -0.000995410 0.000512660 -0.001884143 -0.000028528 -0.000387139 0.000097809 -0.001087316 -0.001078784 -0.000676090 0.000842497 0.000982251 0.000863204 0.000825887 -0.000045832 0.001636165 0.000118265 0.000380025 -0.000008857 -0.000405960 0.000432004 0.000084108 0.000349947 -0.000556763 0.000309393 -0.001016010 -0.000454143 -0.000400839 -0.000191956 0.000386752 0.000301299 0.000851335 -0.000904768 0.000249665 -0.000518776 0.000376835 -0.000122365 0.001884143 0.000621987 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877525750352 -458.877527499166 -0.000001748814 -458.877527493814 0.000000005352 -458.877527524978 -0.000000031164 -458.877527525298 -0.000000000320 -458.877527525313 -0.000000000015 -458.877527525323 -0.000000000009 -458.877527525 7 4.572907578626e+02 -1.660216560729e+03 4.565033044009e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605934554 LenY= 6605890013 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) PT23573.200S Tue Nov 8 00:14:53 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.738463 0.420498 0.321248 0.331128 0.350725 0.308716 -0.764665 0.348439 -0.743883 0.406798 0.400578 0.319873 -0.715431 0.371232 -0.748190 0.417428 -0.693954 0.407923 -0.00000 -19.12956 -19.12469 -19.12449 -19.12233 -19.12186 -19.11352 -1.02660 -1.01710 -1.01300 -1.00597 -1.00356 -0.99241 -0.54325 -0.53580 -0.53273 -0.53039 -0.52618 -0.51829 -0.43453 -0.41469 -0.40397 -0.40056 -0.39153 -0.37456 -0.32955 -0.32657 -0.32355 -0.32234 -0.31992 -0.31445 0.00931 0.04588 0.05355 0.07141 0.08234 0.10513 0.10941 0.11992 0.12480 0.14746 0.14815 0.15804 0.15954 0.16394 0.17309 0.17686 0.19204 0.20529 0.21757 0.22367 0.22856 0.23413 0.23878 0.24635 0.26318 0.27063 0.27482 0.28124 0.29117 0.29522 0.30121 0.35428 0.37448 0.41881 0.43622 0.46128 0.48852 0.50317 0.50477 0.53385 0.53904 0.56221 0.58557 0.60344 0.60598 0.62622 0.63442 0.65819 0.92035 0.94160 0.95182 0.96150 0.97867 0.98903 0.99183 1.00023 1.01215 1.03918 1.04909 1.05911 1.07091 1.08252 1.09128 1.09945 1.10883 1.11874 1.19113 1.22442 1.24469 1.26307 1.27948 1.28744 1.30280 1.31251 1.32047 1.35853 1.36982 1.38446 1.40009 1.41718 1.43604 1.44974 1.46858 1.54900 1.56957 1.58208 1.60642 1.62827 1.64685 1.65202 1.69389 1.71356 1.74286 1.76504 1.80161 1.82126 2.01607 2.02387 2.03146 2.03898 2.05813 2.21306 2.27898 2.29462 2.30287 2.34821 2.36033 2.41903 2.53706 2.57550 2.58136 2.59401 2.60818 2.68798 2.70458 2.72339 2.73970 2.74303 2.76981 2.80226 3.06927 3.07442 3.08410 3.08911 3.11023 3.11695 3.12066 3.14373 3.14894 3.14996 3.17973 3.20759 3.29235 3.29899 3.31426 3.32384 3.33488 3.35972 3.67682 3.68421 3.69938 3.71769 3.72951 3.74528 3.88616 3.88904 3.90445 3.91087 3.92132 3.94212 4.98335 4.99507 5.00255 5.01192 5.02251 5.03441 5.34826 5.36489 5.40416 5.40846 5.42819 5.48551 5.64633 5.65162 5.65643 5.66164 5.68402 5.73373 49.86992 49.88487 49.89098 49.90413 49.91279 49.95064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.733192 0.422979 0.317211 0.320823 0.384183 0.315704 -0.782115 0.343916 -0.743955 0.421553 0.436205 0.313910 -0.777151 0.396914 -0.750914 0.424783 -0.732273 0.421419 0.00000 5.81210519e-01 -1.66737469e+00 -1.32180459e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4773 -4.2380 -3.3597 5.6063 -49.1210 -40.2256 -34.0239 5.2571 6.0843 -2.7718 -7.9975 0.8979 7.0996 5.2571 6.0843 -2.7718 54.6462 -22.8970 -15.6794 -0.8043 10.1707 -4.1132 -12.6751 -23.4360 -8.5658 12.3950 -934.7875 -497.2356 -161.7297 77.9253 44.7742 29.5045 -28.9519 11.2072 -17.0956 -266.1490 -150.7358 -79.6626 27.7788 15.0860 -13.2104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.8775275 1.127E-9 2.005E-5 -7.9112367,2.2568057,5.654431,-1.6538235,4.380846,0.2503244 C01 [X(H12O6)] 1.4095541 -0.983016 -1.3827322 0.000008740 -0.000035855 0.000013598 0.000004321 0.000017972 0.000003879 0.000008029 -0.000018946 0.000008423 0.000021140 -0.000004049 0.000010797 0.000007281 -0.000007953 -0.000003028 -0.000026380 0.000005177 -0.000015222 -0.000028008 -0.000028030 -0.000052072 -0.000015930 0.000005598 0.000012511 -0.000024780 -0.000018435 -0.000028948 0.000019773 0.000005031 -0.000010439 -0.000013730 -0.000007867 0.000030767 0.000012565 0.000021010 -0.000010049 -0.000007061 0.000029404 0.000040892 0.000010877 -0.000004965 -0.000020504 -0.000004905 -0.000016454 -0.000007311 -0.000016166 0.000031185 0.000032569 0.000046267 0.000003326 0.000006527 -0.000002033 0.000023852 -0.000012390 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.554,-.1047,-.4822;1.8641,-.661,-.0583;2.5887,-.3963,-1.4015;2.0253,2.9324,.3435;-.149,.2024,1.2759;-1.3157,-2.2521,-1.6641;.5409,-1.4673,.8306;.7344,-2.1662,1.4671;-2.5849,.454,-.4481;-1.8676,.7732,.1497;-.1943,-1.8009,.2629;-2.509,.9923,-1.2455;-.5478,1.0951,1.2855;.104,1.647,.804;1.4367,2.4022,-.2075;1.908,1.5485,-.3416;-1.595,-2.1029,-.7524;-1.9945,-1.2025,-.7449; Gaussian 16 GINC-DUBNIO LAMSABHI Optimization 6Agua-solo CONF3 water EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.554,-.1047,-.4822;1.8641,-.661,-.0583;2.5887,-.3963,-1.4015;2.0253,2.9324,.3435;-.149,.2024,1.2759;-1.3157,-2.2521,-1.6641;.5409,-1.4673,.8306;.7344,-2.1662,1.4671;-2.5849,.454,-.4481;-1.8676,.7732,.1497;-.1943,-1.8009,.2629;-2.509,.9923,-1.2455;-.5478,1.0951,1.2855;.104,1.647,.804;1.4367,2.4022,-.2075;1.908,1.5485,-.3416;-1.595,-2.1029,-.7524;-1.9945,-1.2025,-.7449; Optimization 6Agua-solo CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 4 5 5 6 7 7 9 9 9 10 11 13 14 15 17 2 3 16 7 15 7 13 17 8 11 10 12 18 13 17 14 15 16 18 0.9824 0.965 1.7805 1.7864 0.9649 1.8608 0.9777 0.965 0.9649 0.987 0.9869 0.965 1.7834 1.7707 1.7562 0.9804 1.8357 0.9844 0.9851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 7 2 2 2 5 5 8 10 10 12 5 5 10 4 4 14 6 6 11 1 1 1 5 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 16 16 13 5 8 11 8 11 11 12 18 18 10 14 14 14 16 16 11 18 18 105.3781 103.704 111.6428 166.6183 89.3493 120.443 114.7137 124.4981 99.4808 106.506 105.2495 99.2411 110.7659 97.5684 103.7708 106.4317 110.7417 105.2013 93.7736 109.9885 105.4179 99.3135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 9 7 13 1 9 1 9 7 13 1 9 2 10 11 14 16 18 2 10 11 14 16 18 7 13 17 15 15 17 7 13 17 15 15 17 6 6 3 2 5 4 6 6 3 2 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 183.0712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.3892 178.3545 170.1887 171.9298 174.2767 189.16 185.7795 190.9584 178.0963 181.4792 170.8548 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 3 3 16 16 16 2 2 3 3 13 13 13 7 7 2 2 5 5 8 8 12 12 18 18 10 10 12 12 5 5 10 10 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 7 7 15 15 15 15 7 7 7 13 13 17 17 17 17 17 17 13 13 13 13 17 17 17 17 15 15 15 15 5 8 11 5 8 11 4 14 4 14 2 8 11 10 14 6 18 6 18 6 18 5 14 5 14 6 11 6 11 4 16 4 16 -124.3532 106.5835 -25.4451 -7.5632 -136.6264 91.345 117.7615 6.3914 -130.4213 118.2087 66.005 -166.6199 -48.9562 42.7626 -66.2858 28.2447 -80.6836 118.9572 10.0289 -111.7178 139.3539 -118.0156 -11.805 -4.1884 102.0223 -113.7335 -0.8091 -4.1994 108.725 -103.1286 3.5398 156.7738 -96.5578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00031 0.00060 0.00100 0.00197 0.00222 0.00241 0.00308 0.00447 0.00489 0.00570 0.00763 0.00797 0.00832 0.00952 0.01044 0.01103 0.01186 0.01199 0.01231 0.01296 0.01492 0.01560 0.01654 0.01712 0.01739 0.01780 0.02035 0.02091 0.02142 0.04491 0.05127 0.05347 0.06134 0.06283 0.06448 0.40719 0.42060 0.43801 0.44069 0.45017 0.46758 0.46937 0.52664 0.52687 0.52706 0.52720 0.52799 Angle between quadratic step and forces= 67.83 degrees. 1 2 3 0.00318818 0.00000767 0.00000000 0.00000748 0.00000215 0.00000215 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 1.85640 1.82366 3.36459 3.37583 1.82348 3.51631 1.84767 1.82368 1.82333 1.86508 1.86490 1.82355 3.37022 3.34618 3.31869 1.85270 3.46894 1.86024 1.86155 1.83919 1.80998 1.94854 2.90804 1.55944 2.10213 2.00213 2.17290 1.73627 1.85888 1.83695 1.73208 1.93323 1.70289 1.81114 1.85758 1.93281 1.83611 1.63666 1.91966 1.83989 1.73335 3.19519 3.02621 3.11287 2.97035 3.00074 3.04170 3.30146 3.24246 3.33285 3.10837 3.16741 2.98198 -2.17037 1.86023 -0.44410 -0.13200 -2.38458 1.59427 2.05533 0.11155 -2.27628 2.06313 1.15201 -2.90807 -0.85445 0.74635 -1.15691 0.49296 -1.40819 2.07620 0.17504 -1.94984 2.43218 -2.05976 -0.20604 -0.07310 1.78062 -1.98502 -0.01412 -0.07329 1.89761 -1.79993 0.06178 2.73622 -1.68525 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 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 -0.00010 0.00001 0.00190 0.00037 0.00003 0.00022 0.00009 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00059 0.00135 -0.00138 0.00000 -0.00002 -0.00016 0.00004 -0.00010 -0.00022 0.00089 0.00095 -0.00137 0.00116 0.00379 -0.00437 0.00050 0.00016 -0.00019 -0.00016 0.00126 -0.00078 -0.00002 -0.00241 0.00105 -0.00011 -0.00065 0.00467 0.00006 0.00054 -0.00034 0.00004 -0.00025 0.00018 -0.00025 0.00016 -0.00047 -0.00113 0.00101 -0.00052 -0.00006 -0.00109 -0.00512 0.00083 -0.00504 -0.00405 0.00189 -0.00398 0.00521 0.00436 0.00534 0.00449 0.00572 0.00384 0.00209 -0.00451 -0.00172 0.00512 0.00377 0.00391 0.00256 -0.00092 -0.00226 0.00173 0.00101 0.00295 0.00223 -0.00845 -0.00292 -0.00842 -0.00289 -0.00428 -0.00446 -0.00298 -0.00317 -0.00010 0.00001 0.00190 0.00037 0.00003 0.00021 0.00009 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00058 0.00135 -0.00138 0.00000 -0.00002 -0.00016 0.00004 -0.00010 -0.00023 0.00089 0.00094 -0.00137 0.00115 0.00378 -0.00437 0.00050 0.00015 -0.00019 -0.00016 0.00126 -0.00078 -0.00002 -0.00241 0.00105 -0.00010 -0.00065 0.00467 0.00005 0.00053 -0.00033 0.00004 -0.00025 0.00018 -0.00025 0.00016 -0.00047 -0.00113 0.00101 -0.00052 -0.00006 -0.00109 -0.00511 0.00083 -0.00505 -0.00405 0.00189 -0.00398 0.00521 0.00436 0.00534 0.00449 0.00572 0.00384 0.00209 -0.00451 -0.00172 0.00512 0.00377 0.00391 0.00256 -0.00092 -0.00227 0.00173 0.00101 0.00295 0.00223 -0.00845 -0.00292 -0.00842 -0.00289 -0.00428 -0.00446 -0.00298 -0.00317 1.85630 1.82366 3.36649 3.37620 1.82351 3.51652 1.84775 1.82367 1.82333 1.86505 1.86489 1.82357 3.36963 3.34753 3.31731 1.85270 3.46892 1.86008 1.86159 1.83909 1.80975 1.94942 2.90898 1.55807 2.10328 2.00591 2.16854 1.73677 1.85903 1.83676 1.73192 1.93449 1.70211 1.81112 1.85517 1.93386 1.83600 1.63601 1.92433 1.83994 1.73388 3.19486 3.02626 3.11262 2.97054 3.00049 3.04186 3.30099 3.24133 3.33386 3.10784 3.16735 2.98089 -2.17549 1.86106 -0.44915 -0.13606 -2.38269 1.59029 2.06054 0.11591 -2.27094 2.06762 1.15772 -2.90422 -0.85236 0.74184 -1.15863 0.49809 -1.40442 2.08010 0.17760 -1.95076 2.42992 -2.05803 -0.20503 -0.07015 1.78285 -1.99348 -0.01704 -0.08172 1.89472 -1.80421 0.05732 2.73324 -1.68842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.014273 0.003189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.049896e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.5506602422 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0136416774 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982365 0.000000 0.965038 1.548917 0.000000 3.191428 3.619335 3.800320 0.000000 3.239037 2.564794 3.875772 3.612404 0.000000 4.580657 3.901447 4.330922 6.486201 4.003636 0.000000 2.762738 1.786413 3.212882 4.668856 1.860751 3.207187 0.000000 3.370544 2.422585 3.847056 5.378118 2.535170 3.743608 0.964867 0.000000 5.169287 4.603147 5.328947 5.293647 2.994880 3.226788 3.885544 4.642326 0.000000 4.551939 4.003188 4.861266 4.455772 2.132489 3.570214 3.359198 4.140687 0.986860 0.000000 3.314391 2.374787 3.533803 5.228446 2.245324 2.274672 0.986957 1.564024 3.362285 3.072175 0.000000 5.236397 4.823565 5.285708 5.181562 3.542716 3.482067 4.434145 5.277627 0.964982 1.551141 3.928669 0.000000 3.766305 3.272107 4.391031 3.298997 0.977743 4.526925 2.821038 3.508943 2.750715 1.770725 3.091491 3.203562 0.000000 3.274964 3.027948 3.900383 2.357013 1.540628 4.828033 3.144979 3.921409 3.197098 2.253621 3.502827 3.384821 0.980405 0.000000 2.758364 3.096491 3.253355 0.964944 3.090996 5.599970 4.105353 4.916116 4.475126 3.701308 4.532945 4.316705 2.806388 1.835684 0.000000 1.780464 2.227963 2.317061 1.548642 2.942687 5.156096 3.512573 4.295051 4.625528 3.885551 4.000397 4.542740 2.980555 2.139305 0.984396 0.000000 4.613063 3.811411 4.564781 6.297779 3.394095 0.965049 2.733536 3.218185 2.758684 3.026566 1.756173 3.264741 3.934122 4.401303 5.457551 5.076700 0.000000 4.686499 3.956506 4.699658 5.868629 3.076298 1.551514 2.996806 3.642634 1.783443 2.172518 2.148137 2.309159 3.390389 3.863025 5.005634 4.791710 0.985088 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.0703,-1.4901,-.5565;1.2275,-1.572,-.0585;1.8765,-1.8184,-1.4431;3.2616,1.4214,-.0192;.0667,.3069,1.2456;-2.4304,-1.3654,-1.3996;-.2479,-1.5025,.9464;-.3963,-2.1538,1.6427;-2.0106,1.6798,-.4184;-1.1877,1.6155,.1224;-1.0911,-1.439,.4375;-1.7289,2.0427,-1.267;.1915,1.2744,1.1793;.9951,1.3685,.6256;2.4424,1.2423,-.4966;2.3898,.2614,-.5601;-2.5195,-1.0303,-.499;-2.3914,-.0561,-.5681; 1.8498440 1.1611146 0.8689799 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877527525326 -458.877527525 1 4.572907550105e+02 -1.660216560444e+03 4.565033069679e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605934554 LenY= 6605890013 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=235212183. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.50D+01 1.27D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 9.70D-01 1.38D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.12D-02 1.54D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.93D-05 5.28D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.05D-08 1.98D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.10D-11 7.06D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.88D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.680 1.235 65.305 0.592 -0.201 62.158 59.521 1.702 60.242 0.542 -0.445 58.841 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3932.200S Tue Nov 8 00:19:05 2022 -19.12956 -19.12469 -19.12449 -19.12233 -19.12186 -19.11352 -1.02660 -1.01710 -1.01300 -1.00597 -1.00356 -0.99241 -0.54325 -0.53580 -0.53273 -0.53039 -0.52618 -0.51829 -0.43453 -0.41469 -0.40397 -0.40056 -0.39153 -0.37456 -0.32955 -0.32657 -0.32355 -0.32234 -0.31992 -0.31445 0.00931 0.04588 0.05355 0.07141 0.08234 0.10513 0.10941 0.11992 0.12480 0.14746 0.14815 0.15804 0.15954 0.16394 0.17309 0.17686 0.19204 0.20529 0.21757 0.22367 0.22856 0.23413 0.23878 0.24635 0.26318 0.27063 0.27482 0.28124 0.29117 0.29522 0.30121 0.35428 0.37448 0.41881 0.43622 0.46128 0.48852 0.50317 0.50477 0.53385 0.53904 0.56221 0.58557 0.60344 0.60598 0.62622 0.63442 0.65819 0.92035 0.94160 0.95182 0.96150 0.97867 0.98903 0.99183 1.00023 1.01215 1.03918 1.04909 1.05911 1.07091 1.08252 1.09128 1.09945 1.10883 1.11874 1.19113 1.22442 1.24469 1.26307 1.27948 1.28744 1.30280 1.31251 1.32047 1.35853 1.36982 1.38446 1.40009 1.41718 1.43604 1.44974 1.46858 1.54900 1.56957 1.58208 1.60642 1.62827 1.64685 1.65202 1.69389 1.71356 1.74286 1.76504 1.80161 1.82126 2.01607 2.02387 2.03146 2.03898 2.05813 2.21306 2.27898 2.29462 2.30287 2.34821 2.36033 2.41903 2.53706 2.57550 2.58136 2.59401 2.60818 2.68798 2.70458 2.72339 2.73970 2.74303 2.76981 2.80226 3.06927 3.07442 3.08410 3.08911 3.11023 3.11695 3.12066 3.14373 3.14894 3.14996 3.17973 3.20759 3.29235 3.29899 3.31426 3.32384 3.33488 3.35972 3.67682 3.68421 3.69938 3.71769 3.72951 3.74528 3.88616 3.88904 3.90445 3.91087 3.92132 3.94212 4.98335 4.99507 5.00255 5.01192 5.02251 5.03441 5.34826 5.36489 5.40416 5.40846 5.42819 5.48551 5.64633 5.65162 5.65643 5.66164 5.68403 5.73373 49.86992 49.88487 49.89098 49.90413 49.91279 49.95064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.733192 0.422979 0.317211 0.320823 0.384183 0.315704 -0.782115 0.343916 -0.743955 0.421553 0.436205 0.313910 -0.777151 0.396914 -0.750914 0.424782 -0.732273 0.421419 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.006998 -0.001994 -0.008492 0.003946 -0.005308 0.004850 0.00000 5.81210423e-01 -1.66737454e+00 -1.32180461e+00 6.46798270e+01 1.23531210e+00 6.53045841e+01 5.91873557e-01 -2.00709779e-01 6.21584240e+01 -16.6349 -6.0534 -0.0017 -0.0013 -0.0011 13.0896 24.9205 34.8246 43.9929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3947 34.7524 43.8261 68.0921 92.3842 174.8565 184.3280 193.4240 214.1423 223.9174 234.8240 239.1014 245.5141 251.4655 258.2961 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17.603198 0.635270e+06 5.802958 13.361805 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4773 -4.2380 -3.3597 5.6063 -49.1210 -40.2256 -34.0239 5.2571 6.0843 -2.7718 -7.9975 0.8979 7.0996 5.2571 6.0843 -2.7718 54.6462 -22.8970 -15.6794 -0.8043 10.1707 -4.1132 -12.6751 -23.4360 -8.5658 12.3950 -934.7875 -497.2357 -161.7297 77.9253 44.7742 29.5045 -28.9519 11.2072 -17.0955 -266.1490 -150.7358 -79.6626 27.7788 15.0860 -13.2104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.8775275 1.009E-9 2.005E-5 0.1452685 0.1607984 -458.7167291 -458.7157849 -458.7746345 -7.9112365,2.2568052,5.6544313,-1.653824,4.3808459,0.2503245 C01 [X(H12O6)] 1.4095539 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-0.000028051 -0.000052074 -0.000015936 0.000005612 0.000012496 -0.000024761 -0.000018424 -0.000028955 0.000019753 0.000005027 -0.000010453 -0.000013705 -0.000007861 0.000030788 0.000012563 0.000021002 -0.000010032 -0.000007057 0.000029403 0.000040892 0.000010874 -0.000004966 -0.000020501 -0.000004890 -0.000016461 -0.000007304 -0.000016172 0.000031203 0.000032571 0.000046263 0.000003315 0.000006530 -0.000002039 0.000023863 -0.000012388 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.554,-.1047,-.4822;1.8641,-.661,-.0583;2.5887,-.3963,-1.4015;2.0253,2.9324,.3435;-.149,.2024,1.2759;-1.3157,-2.2521,-1.6641;.5409,-1.4673,.8306;.7344,-2.1662,1.4671;-2.5849,.454,-.4481;-1.8676,.7732,.1497;-.1943,-1.8009,.2629;-2.509,.9923,-1.2455;-.5478,1.0951,1.2855;.104,1.647,.804;1.4367,2.4022,-.2075;1.908,1.5485,-.3416;-1.595,-2.1029,-.7524;-1.9945,-1.2025,-.7449; Gaussian 16 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.554,-.1047,-.4822;1.8641,-.661,-.0583;2.5887,-.3963,-1.4015;2.0253,2.9324,.3435;-.149,.2024,1.2759;-1.3157,-2.2521,-1.6641;.5409,-1.4673,.8306;.7344,-2.1662,1.4671;-2.5849,.454,-.4481;-1.8676,.7732,.1497;-.1943,-1.8009,.2629;-2.509,.9923,-1.2455;-.5478,1.0951,1.2855;.104,1.647,.804;1.4367,2.4022,-.2075;1.908,1.5485,-.3416;-1.595,-2.1029,-.7524;-1.9945,-1.2025,-.7449; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.5506602422 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0136416774 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982365 0.000000 0.965038 1.548917 0.000000 3.191428 3.619335 3.800320 0.000000 3.239037 2.564794 3.875772 3.612404 0.000000 4.580657 3.901447 4.330922 6.486201 4.003636 0.000000 2.762738 1.786413 3.212882 4.668856 1.860751 3.207187 0.000000 3.370544 2.422585 3.847056 5.378118 2.535170 3.743608 0.964867 0.000000 5.169287 4.603147 5.328947 5.293647 2.994880 3.226788 3.885544 4.642326 0.000000 4.551939 4.003188 4.861266 4.455772 2.132489 3.570214 3.359198 4.140687 0.986860 0.000000 3.314391 2.374787 3.533803 5.228446 2.245324 2.274672 0.986957 1.564024 3.362285 3.072175 0.000000 5.236397 4.823565 5.285708 5.181562 3.542716 3.482067 4.434145 5.277627 0.964982 1.551141 3.928669 0.000000 3.766305 3.272107 4.391031 3.298997 0.977743 4.526925 2.821038 3.508943 2.750715 1.770725 3.091491 3.203562 0.000000 3.274964 3.027948 3.900383 2.357013 1.540628 4.828033 3.144979 3.921409 3.197098 2.253621 3.502827 3.384821 0.980405 0.000000 2.758364 3.096491 3.253355 0.964944 3.090996 5.599970 4.105353 4.916116 4.475126 3.701308 4.532945 4.316705 2.806388 1.835684 0.000000 1.780464 2.227963 2.317061 1.548642 2.942687 5.156096 3.512573 4.295051 4.625528 3.885551 4.000397 4.542740 2.980555 2.139305 0.984396 0.000000 4.613063 3.811411 4.564781 6.297779 3.394095 0.965049 2.733536 3.218185 2.758684 3.026566 1.756173 3.264741 3.934122 4.401303 5.457551 5.076700 0.000000 4.686499 3.956506 4.699658 5.868629 3.076298 1.551514 2.996806 3.642634 1.783443 2.172518 2.148137 2.309159 3.390389 3.863025 5.005634 4.791710 0.985088 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.0703,-1.4901,-.5565;1.2275,-1.572,-.0585;1.8765,-1.8184,-1.4431;3.2616,1.4214,-.0192;.0667,.3069,1.2456;-2.4304,-1.3654,-1.3996;-.2479,-1.5025,.9464;-.3963,-2.1538,1.6427;-2.0106,1.6798,-.4184;-1.1877,1.6155,.1224;-1.0911,-1.439,.4375;-1.7289,2.0427,-1.267;.1915,1.2744,1.1793;.9951,1.3685,.6256;2.4424,1.2423,-.4966;2.3898,.2614,-.5601;-2.5195,-1.0303,-.499;-2.3914,-.0561,-.5681; 1.8498440 1.1611146 0.8689799 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877527525319 -458.877527525 1 4.572907592316e+02 -1.660216561614e+03 4.565033039172e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605934554 LenY= 6605890013 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. PT184.400S Tue Nov 8 00:19:17 2022 -19.12956 -19.12469 -19.12449 -19.12233 -19.12186 -19.11352 -1.02660 -1.01710 -1.01300 -1.00597 -1.00356 -0.99241 -0.54325 -0.53580 -0.53273 -0.53039 -0.52618 -0.51829 -0.43453 -0.41469 -0.40397 -0.40056 -0.39153 -0.37456 -0.32955 -0.32657 -0.32355 -0.32234 -0.31992 -0.31445 0.00931 0.04588 0.05355 0.07141 0.08234 0.10513 0.10941 0.11992 0.12480 0.14746 0.14815 0.15804 0.15954 0.16394 0.17309 0.17686 0.19204 0.20529 0.21757 0.22367 0.22856 0.23413 0.23878 0.24635 0.26318 0.27063 0.27482 0.28124 0.29117 0.29522 0.30121 0.35428 0.37448 0.41881 0.43622 0.46128 0.48852 0.50317 0.50477 0.53385 0.53904 0.56221 0.58557 0.60344 0.60598 0.62622 0.63442 0.65819 0.92035 0.94160 0.95182 0.96150 0.97867 0.98903 0.99183 1.00023 1.01215 1.03918 1.04909 1.05911 1.07091 1.08252 1.09128 1.09945 1.10883 1.11874 1.19113 1.22442 1.24469 1.26307 1.27948 1.28744 1.30280 1.31251 1.32047 1.35853 1.36982 1.38446 1.40009 1.41718 1.43604 1.44974 1.46858 1.54900 1.56957 1.58208 1.60642 1.62827 1.64685 1.65202 1.69389 1.71356 1.74286 1.76504 1.80161 1.82126 2.01607 2.02387 2.03146 2.03898 2.05813 2.21306 2.27898 2.29462 2.30287 2.34821 2.36033 2.41903 2.53706 2.57550 2.58136 2.59401 2.60818 2.68798 2.70458 2.72339 2.73970 2.74303 2.76981 2.80226 3.06927 3.07442 3.08410 3.08911 3.11023 3.11695 3.12066 3.14373 3.14894 3.14996 3.17973 3.20759 3.29235 3.29899 3.31426 3.32384 3.33488 3.35972 3.67682 3.68421 3.69938 3.71769 3.72951 3.74528 3.88616 3.88904 3.90445 3.91087 3.92132 3.94212 4.98335 4.99507 5.00255 5.01192 5.02251 5.03441 5.34826 5.36489 5.40416 5.40846 5.42819 5.48551 5.64633 5.65162 5.65643 5.66164 5.68402 5.73373 49.86992 49.88487 49.89098 49.90413 49.91279 49.95064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.733192 0.422979 0.317211 0.320824 0.384183 0.315704 -0.782115 0.343916 -0.743955 0.421553 0.436205 0.313910 -0.777151 0.396914 -0.750914 0.424783 -0.732273 0.421419 0.00000 1.4773 -4.2380 -3.3597 5.6063 -49.1210 -40.2256 -34.0239 5.2571 6.0843 -2.7718 -7.9975 0.8979 7.0996 5.2571 6.0843 -2.7718 54.6462 -22.8970 -15.6794 -0.8043 10.1707 -4.1132 -12.6751 -23.4360 -8.5658 12.3950 -934.7874 -497.2356 -161.7297 77.9253 44.7742 29.5045 -28.9519 11.2072 -17.0956 -266.1490 -150.7358 -79.6626 27.7788 15.0860 -13.2104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO LAMSABHI 08-Nov-2022 0 Wavefunction 6Agua-solo CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8775275 RMSD=1.568e-09 Dipole=1.4095541,-0.9830161,-1.3827321 Quadrupole=-7.9112368,2.256806,5.6544308,-1.6538233,4.3808461,0.2503244 PG=C01 [X(H12O6)] 0 2.5539780986 -0.1046986157 -0.4822057995 0 1.8641111437 -0.6609656027 -0.0583053734 0 2.5886532755 -0.3962862897 -1.401483673 0 2.0252568252 2.9323859501 0.3434974461 0 -0.1489972061 0.2024230346 1.2759072269 0 -1.3157101567 -2.2520573873 -1.6640602445 0 0.540899905 -1.4673460155 0.8305888575 0 0.7343656829 -2.1661606127 1.4671399427 0 -2.58491397 0.4540106489 -0.4481339107 0 -1.8675757827 0.7731685141 0.1497429441 0 -0.1943100545 -1.8008648687 0.2628598725 0 -2.509024472 0.9922550727 -1.2454565342 0 -0.5477617849 1.0951018879 1.2854877487 0 0.1039926667 1.6470240568 0.8040389548 0 1.436682436 2.4022492508 -0.2075487214 0 1.9080025266 1.5484781359 -0.3415892091 0 -1.5950490837 -2.1029211741 -0.7524417548 0 -1.9945460496 -1.2025079854 -0.7449167727 Gaussian 16 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.554,-.1047,-.4822;1.8641,-.661,-.0583;2.5887,-.3963,-1.4015;2.0253,2.9324,.3435;-.149,.2024,1.2759;-1.3157,-2.2521,-1.6641;.5409,-1.4673,.8306;.7344,-2.1662,1.4671;-2.5849,.454,-.4481;-1.8676,.7732,.1497;-.1943,-1.8009,.2629;-2.509,.9923,-1.2455;-.5478,1.0951,1.2855;.104,1.647,.804;1.4367,2.4022,-.2075;1.908,1.5485,-.3416;-1.595,-2.1029,-.7524;-1.9945,-1.2025,-.7449; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.5506602422 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0136416774 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982365 0.000000 0.965038 1.548917 0.000000 3.191428 3.619335 3.800320 0.000000 3.239037 2.564794 3.875772 3.612404 0.000000 4.580657 3.901447 4.330922 6.486201 4.003636 0.000000 2.762738 1.786413 3.212882 4.668856 1.860751 3.207187 0.000000 3.370544 2.422585 3.847056 5.378118 2.535170 3.743608 0.964867 0.000000 5.169287 4.603147 5.328947 5.293647 2.994880 3.226788 3.885544 4.642326 0.000000 4.551939 4.003188 4.861266 4.455772 2.132489 3.570214 3.359198 4.140687 0.986860 0.000000 3.314391 2.374787 3.533803 5.228446 2.245324 2.274672 0.986957 1.564024 3.362285 3.072175 0.000000 5.236397 4.823565 5.285708 5.181562 3.542716 3.482067 4.434145 5.277627 0.964982 1.551141 3.928669 0.000000 3.766305 3.272107 4.391031 3.298997 0.977743 4.526925 2.821038 3.508943 2.750715 1.770725 3.091491 3.203562 0.000000 3.274964 3.027948 3.900383 2.357013 1.540628 4.828033 3.144979 3.921409 3.197098 2.253621 3.502827 3.384821 0.980405 0.000000 2.758364 3.096491 3.253355 0.964944 3.090996 5.599970 4.105353 4.916116 4.475126 3.701308 4.532945 4.316705 2.806388 1.835684 0.000000 1.780464 2.227963 2.317061 1.548642 2.942687 5.156096 3.512573 4.295051 4.625528 3.885551 4.000397 4.542740 2.980555 2.139305 0.984396 0.000000 4.613063 3.811411 4.564781 6.297779 3.394095 0.965049 2.733536 3.218185 2.758684 3.026566 1.756173 3.264741 3.934122 4.401303 5.457551 5.076700 0.000000 4.686499 3.956506 4.699658 5.868629 3.076298 1.551514 2.996806 3.642634 1.783443 2.172518 2.148137 2.309159 3.390389 3.863025 5.005634 4.791710 0.985088 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.0703,-1.4901,-.5565;1.2275,-1.572,-.0585;1.8765,-1.8184,-1.4431;3.2616,1.4214,-.0192;.0667,.3069,1.2456;-2.4304,-1.3654,-1.3996;-.2479,-1.5025,.9464;-.3963,-2.1538,1.6427;-2.0106,1.6798,-.4184;-1.1877,1.6155,.1224;-1.0911,-1.439,.4375;-1.7289,2.0427,-1.267;.1915,1.2744,1.1793;.9951,1.3685,.6256;2.4424,1.2423,-.4966;2.3898,.2614,-.5601;-2.5195,-1.0303,-.499;-2.3914,-.0561,-.5681; 1.8498440 1.1611146 0.8689799 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.84D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877527525319 -458.877527525 1 4.572907592316e+02 -1.660216561614e+03 4.565033039172e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605934554 LenY= 6605890013 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 7.8817 157.31 0.0309 0.000 30 31 0.69190 -458.587879606 2 Singlet-A 8.0204 154.59 0.0776 0.000 27 31 0.10686 28 31 -0.10599 28 32 0.14956 29 31 0.65545 3 Singlet-A 8.0554 153.91 0.0323 0.000 25 31 -0.11401 27 31 0.63254 27 32 0.11010 28 31 0.21314 4 Singlet-A 8.1000 153.07 0.0920 0.000 26 31 0.10417 27 31 -0.19681 28 31 0.62490 29 31 0.12940 29 32 0.14285 5 Singlet-A 8.1634 151.88 0.0356 0.000 25 31 0.10960 26 31 0.65700 26 32 -0.12482 6 Singlet-A 8.2328 150.60 0.2036 0.000 25 31 0.66641 25 33 0.10771 26 31 -0.10567 7 Singlet-A 8.9822 138.03 0.0179 0.000 28 32 -0.23214 29 31 0.17103 29 32 -0.34327 29 33 0.18474 29 35 -0.10599 30 32 0.46166 8 Singlet-A 9.0183 137.48 0.0204 0.000 28 31 -0.15662 28 33 -0.13657 29 32 0.42215 30 32 0.41255 30 33 0.24633 9 Singlet-A 9.1108 136.08 0.0079 0.000 28 32 -0.34576 29 33 0.21391 30 32 -0.27939 30 33 0.45371 10 Singlet-A 9.1654 135.27 0.0339 0.000 26 32 0.12705 27 32 0.12524 28 32 0.40050 29 32 -0.27624 30 33 0.38521 11 Singlet-A 9.1880 134.94 0.0238 0.000 27 31 -0.13779 27 32 0.62074 27 34 -0.14048 28 32 -0.14258 12 Singlet-A 9.2442 134.12 0.0284 0.000 24 31 0.11850 26 31 0.15625 26 32 0.42362 28 32 0.13160 28 33 -0.23783 28 35 -0.10550 29 33 0.28417 30 33 -0.22998 13 Singlet-A 9.3373 132.78 0.0162 0.000 24 31 -0.15786 25 32 0.35929 25 33 -0.21644 25 34 -0.18093 26 32 0.12046 27 32 -0.13466 27 33 0.41948 14 Singlet-A 9.3820 132.15 0.0186 0.000 26 32 -0.34161 27 33 0.10795 28 32 0.24216 28 33 0.11559 29 33 0.50215 15 Singlet-A 9.4019 131.87 0.0135 0.000 26 32 0.27301 28 33 0.56913 29 32 0.21088 16 Singlet-A 9.4412 131.32 0.0117 0.000 24 31 -0.32122 25 31 -0.11426 25 32 0.11863 25 33 0.49265 25 34 0.13557 27 32 -0.10415 27 34 -0.18152 28 33 -0.13267 17 Singlet-A 9.4449 131.27 0.0085 0.000 25 32 0.53714 27 33 -0.41499 27 35 0.10290 18 Singlet-A 9.4965 130.56 0.0284 0.000 24 31 0.18664 26 33 0.60509 26 35 0.11186 27 34 -0.10651 28 33 0.10782 19 Singlet-A 9.5566 129.74 0.0362 0.000 24 31 0.50716 25 32 0.13700 25 33 0.21076 26 33 -0.24341 27 33 0.18992 27 34 -0.13009 30 34 0.13392 20 Singlet-A 9.6590 128.36 0.0099 0.000 24 31 -0.10561 30 34 0.65569 30 36 0.12069 PT3292.100S Tue Nov 8 00:22:45 2022 -19.12956 -19.12469 -19.12449 -19.12233 -19.12186 -19.11352 -1.02660 -1.01710 -1.01300 -1.00597 -1.00356 -0.99241 -0.54325 -0.53580 -0.53273 -0.53039 -0.52618 -0.51829 -0.43453 -0.41469 -0.40397 -0.40056 -0.39153 -0.37456 -0.32955 -0.32657 -0.32355 -0.32234 -0.31992 -0.31445 0.00931 0.04588 0.05355 0.07141 0.08234 0.10513 0.10941 0.11992 0.12480 0.14746 0.14815 0.15804 0.15954 0.16394 0.17309 0.17686 0.19204 0.20529 0.21757 0.22367 0.22856 0.23413 0.23878 0.24635 0.26318 0.27063 0.27482 0.28124 0.29117 0.29522 0.30121 0.35428 0.37448 0.41881 0.43622 0.46128 0.48852 0.50317 0.50477 0.53385 0.53904 0.56221 0.58557 0.60344 0.60598 0.62622 0.63442 0.65819 0.92035 0.94160 0.95182 0.96150 0.97867 0.98903 0.99183 1.00023 1.01215 1.03918 1.04909 1.05911 1.07091 1.08252 1.09128 1.09945 1.10883 1.11874 1.19113 1.22442 1.24469 1.26307 1.27948 1.28744 1.30280 1.31251 1.32047 1.35853 1.36982 1.38446 1.40009 1.41718 1.43604 1.44974 1.46858 1.54900 1.56957 1.58208 1.60642 1.62827 1.64685 1.65202 1.69389 1.71356 1.74286 1.76504 1.80161 1.82126 2.01607 2.02387 2.03146 2.03898 2.05813 2.21306 2.27898 2.29462 2.30287 2.34821 2.36033 2.41903 2.53706 2.57550 2.58136 2.59401 2.60818 2.68798 2.70458 2.72339 2.73970 2.74303 2.76981 2.80226 3.06927 3.07442 3.08410 3.08911 3.11023 3.11695 3.12066 3.14373 3.14894 3.14996 3.17973 3.20759 3.29235 3.29899 3.31426 3.32384 3.33488 3.35972 3.67682 3.68421 3.69938 3.71769 3.72951 3.74528 3.88616 3.88904 3.90445 3.91087 3.92132 3.94212 4.98335 4.99507 5.00255 5.01192 5.02251 5.03441 5.34826 5.36489 5.40416 5.40846 5.42819 5.48551 5.64633 5.65162 5.65643 5.66164 5.68402 5.73373 49.86992 49.88487 49.89098 49.90413 49.91279 49.95064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.733192 0.422979 0.317211 0.320824 0.384183 0.315704 -0.782115 0.343916 -0.743955 0.421553 0.436205 0.313910 -0.777151 0.396914 -0.750914 0.424783 -0.732273 0.421419 -0.00000 1.4773 -4.2380 -3.3597 5.6063 -49.1210 -40.2256 -34.0239 5.2571 6.0843 -2.7718 -7.9975 0.8979 7.0996 5.2571 6.0843 -2.7718 54.6462 -22.8970 -15.6794 -0.8043 10.1707 -4.1132 -12.6751 -23.4360 -8.5658 12.3950 -934.7874 -497.2356 -161.7297 77.9253 44.7742 29.5045 -28.9519 11.2072 -17.0956 -266.1490 -150.7358 -79.6626 27.7788 15.0860 -13.2104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO LAMSABHI 08-Nov-2022 0 Electronic spectrum 6Agua-solo CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8775275 RMSD=1.568e-09 PG=C01 [X(H12O6)] 0 2.5539780986 -0.1046986157 -0.4822057995 0 1.8641111437 -0.6609656027 -0.0583053734 0 2.5886532755 -0.3962862897 -1.401483673 0 2.0252568252 2.9323859501 0.3434974461 0 -0.1489972061 0.2024230346 1.2759072269 0 -1.3157101567 -2.2520573873 -1.6640602445 0 0.540899905 -1.4673460155 0.8305888575 0 0.7343656829 -2.1661606127 1.4671399427 0 -2.58491397 0.4540106489 -0.4481339107 0 -1.8675757827 0.7731685141 0.1497429441 0 -0.1943100545 -1.8008648687 0.2628598725 0 -2.509024472 0.9922550727 -1.2454565342 0 -0.5477617849 1.0951018879 1.2854877487 0 0.1039926667 1.6470240568 0.8040389548 0 1.436682436 2.4022492508 -0.2075487214 0 1.9080025266 1.5484781359 -0.3415892091 0 -1.5950490837 -2.1029211741 -0.7524417548 0 -1.9945460496 -1.2025079854 -0.7449167727 Gaussian 16 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.554,-.1047,-.4822;1.8641,-.661,-.0583;2.5887,-.3963,-1.4015;2.0253,2.9324,.3435;-.149,.2024,1.2759;-1.3157,-2.2521,-1.6641;.5409,-1.4673,.8306;.7344,-2.1662,1.4671;-2.5849,.454,-.4481;-1.8676,.7732,.1497;-.1943,-1.8009,.2629;-2.509,.9923,-1.2455;-.5478,1.0951,1.2855;.104,1.647,.804;1.4367,2.4022,-.2075;1.908,1.5485,-.3416;-1.595,-2.1029,-.7524;-1.9945,-1.2025,-.7449; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 287.5506602422 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0136416774 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982365 0.000000 0.965038 1.548917 0.000000 3.191428 3.619335 3.800320 0.000000 3.239037 2.564794 3.875772 3.612404 0.000000 4.580657 3.901447 4.330922 6.486201 4.003636 0.000000 2.762738 1.786413 3.212882 4.668856 1.860751 3.207187 0.000000 3.370544 2.422585 3.847056 5.378118 2.535170 3.743608 0.964867 0.000000 5.169287 4.603147 5.328947 5.293647 2.994880 3.226788 3.885544 4.642326 0.000000 4.551939 4.003188 4.861266 4.455772 2.132489 3.570214 3.359198 4.140687 0.986860 0.000000 3.314391 2.374787 3.533803 5.228446 2.245324 2.274672 0.986957 1.564024 3.362285 3.072175 0.000000 5.236397 4.823565 5.285708 5.181562 3.542716 3.482067 4.434145 5.277627 0.964982 1.551141 3.928669 0.000000 3.766305 3.272107 4.391031 3.298997 0.977743 4.526925 2.821038 3.508943 2.750715 1.770725 3.091491 3.203562 0.000000 3.274964 3.027948 3.900383 2.357013 1.540628 4.828033 3.144979 3.921409 3.197098 2.253621 3.502827 3.384821 0.980405 0.000000 2.758364 3.096491 3.253355 0.964944 3.090996 5.599970 4.105353 4.916116 4.475126 3.701308 4.532945 4.316705 2.806388 1.835684 0.000000 1.780464 2.227963 2.317061 1.548642 2.942687 5.156096 3.512573 4.295051 4.625528 3.885551 4.000397 4.542740 2.980555 2.139305 0.984396 0.000000 4.613063 3.811411 4.564781 6.297779 3.394095 0.965049 2.733536 3.218185 2.758684 3.026566 1.756173 3.264741 3.934122 4.401303 5.457551 5.076700 0.000000 4.686499 3.956506 4.699658 5.868629 3.076298 1.551514 2.996806 3.642634 1.783443 2.172518 2.148137 2.309159 3.390389 3.863025 5.005634 4.791710 0.985088 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.0703,-1.4901,-.5565;1.2275,-1.572,-.0585;1.8765,-1.8184,-1.4431;3.2616,1.4214,-.0192;.0667,.3069,1.2456;-2.4304,-1.3654,-1.3996;-.2479,-1.5025,.9464;-.3963,-2.1538,1.6427;-2.0106,1.6798,-.4184;-1.1877,1.6155,.1224;-1.0911,-1.439,.4375;-1.7289,2.0427,-1.267;.1915,1.2744,1.1793;.9951,1.3685,.6256;2.4424,1.2423,-.4966;2.3898,.2614,-.5601;-2.5195,-1.0303,-.499;-2.3914,-.0561,-.5681; 1.8498440 1.1611146 0.8689799 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 342 RedAO= T EigKep= 2.67D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882194568414 -458.893928782080 -0.011734213666 -458.893983559232 -0.000054777152 -458.893994411716 -0.000010852484 -458.894000481540 -0.000006069824 -458.894000523326 -0.000000041786 -458.894000529607 -0.000000006281 -458.894000529889 -0.000000000281 -458.894000530 8 4.572491613420e+02 -1.660327662822e+03 4.566395300097e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605733122 LenY= 6605589797 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. PT1217.200S Tue Nov 8 00:24:03 2022 -19.12926 -19.12446 -19.12434 -19.12210 -19.12162 -19.11344 -1.02565 -1.01601 -1.01197 -1.00493 -1.00241 -0.99130 -0.54220 -0.53470 -0.53160 -0.52919 -0.52498 -0.51722 -0.43457 -0.41485 -0.40415 -0.40077 -0.39185 -0.37485 -0.32983 -0.32678 -0.32381 -0.32262 -0.32013 -0.31466 0.00811 0.04469 0.05183 0.06916 0.08045 0.10355 0.10848 0.11890 0.12372 0.14624 0.14710 0.15680 0.15819 0.16171 0.17188 0.17547 0.19059 0.20255 0.21591 0.22090 0.22603 0.23256 0.23368 0.24262 0.25840 0.26750 0.27323 0.27870 0.28789 0.29196 0.29427 0.33941 0.36129 0.40350 0.41541 0.43709 0.46648 0.47751 0.48582 0.49522 0.49975 0.51529 0.53536 0.54062 0.55475 0.56297 0.57386 0.58403 0.60344 0.62270 0.63764 0.67855 0.68071 0.70220 0.71034 0.71959 0.72693 0.74806 0.75690 0.78028 0.79136 0.80319 0.82050 0.82784 0.83915 0.84876 0.85535 0.86379 0.88839 0.90036 0.90845 0.91757 0.93181 0.93652 0.94994 0.95493 0.98633 0.99592 1.00450 1.01563 1.02894 1.03584 1.04118 1.05620 1.05948 1.07408 1.07889 1.09158 1.10707 1.11044 1.12193 1.12907 1.13745 1.16146 1.17070 1.19285 1.20360 1.23428 1.24024 1.26812 1.29373 1.29829 1.31100 1.32460 1.34348 1.36276 1.40115 1.41572 1.41824 1.44034 1.45737 1.49302 1.50076 1.51000 1.54891 1.56197 1.56341 1.59485 1.60754 1.60863 1.62269 1.64650 1.66870 1.72055 1.76763 1.77739 1.82320 1.88205 1.92473 1.94880 2.06902 2.09755 2.15285 2.19630 2.22129 2.22538 2.31348 2.34448 2.69134 2.70413 2.72810 2.73206 2.74337 2.74820 2.77258 2.81301 2.81799 2.84412 2.87199 2.94356 3.05396 3.07263 3.10877 3.13791 3.14584 3.18078 3.19867 3.23630 3.24596 3.27613 3.28102 3.28513 3.31927 3.32603 3.34368 3.37567 3.39996 3.40798 3.43227 3.43822 3.44361 3.46001 3.48912 3.50080 3.50837 3.52433 3.53439 3.56520 3.59082 3.62251 3.76607 3.78489 3.80702 3.83211 3.84682 3.95842 3.99635 4.02059 4.02941 4.03276 4.04559 4.12844 4.13701 4.15397 4.17201 4.20047 4.21597 4.24032 4.29767 4.31638 4.33424 4.34979 4.36091 4.37478 4.62728 4.63818 4.64663 4.65568 4.65581 4.76383 4.81851 4.84182 4.85310 4.86544 4.88736 4.89106 5.01812 5.02613 5.02836 5.05073 5.05741 5.13157 5.14841 5.15391 5.17036 5.18653 5.20520 5.24811 5.26449 5.27121 5.27642 5.30183 5.31528 5.32635 5.34643 5.36550 5.37857 5.38257 5.38769 5.39528 5.41541 5.42616 5.43927 5.46167 5.48169 5.54732 5.56937 5.58339 5.58447 5.59575 5.59956 5.60519 5.62051 5.65192 5.69424 5.70945 5.71738 5.75308 5.76780 5.79013 5.80573 5.86950 5.88672 5.93528 6.92958 6.93608 6.95325 6.97590 6.99275 7.00341 7.00653 7.00837 7.04933 7.06062 7.07573 7.14246 14.35486 14.36748 14.37235 14.37660 14.38316 14.38830 14.39295 14.39334 14.39550 14.40212 14.41725 14.42834 14.45091 14.45430 14.46065 14.46933 14.47186 14.50776 14.66685 14.67187 14.67362 14.67798 14.67959 14.69543 15.05682 15.06053 15.06454 15.06522 15.06958 15.08653 50.00145 50.00405 50.01264 50.02142 50.03475 50.07358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.787624 0.488839 0.292085 0.292794 0.425798 0.285708 -0.775863 0.300697 -0.792743 0.501221 0.490456 0.284636 -0.857977 0.436230 -0.798010 0.502463 -0.779845 0.491134 -0.00000 1.3584 -4.0751 -3.1826 5.3461 -48.1958 -39.6910 -33.8515 5.1151 5.7627 -2.7390 -7.6163 0.8884 6.7279 5.1151 5.7627 -2.7390 52.0649 -21.7410 -15.1208 -0.8185 9.8337 -3.7053 -12.3119 -22.7332 -8.0623 11.9765 -923.6646 -495.5167 -160.4066 74.9195 43.0768 29.5589 -28.4676 10.5132 -16.4923 -260.6996 -151.1038 -78.3513 26.9966 14.3912 -12.9470 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO LAMSABHI 08-Nov-2022 0 Single Point 6Agua-solo CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8940005 RMSD=8.086e-09 Dipole=1.333981,-0.9597802,-1.3127222 Quadrupole=-7.6005482,2.2528352,5.347713,-1.54927,4.1920859,0.1766108 PG=C01[X(H12O6)] 0 2.5539780986 -0.1046986157 -0.4822057995 0 1.8641111437 -0.6609656027 -0.0583053734 0 2.5886532755 -0.3962862897 -1.401483673 0 2.0252568252 2.9323859501 0.3434974461 0 -0.1489972061 0.2024230346 1.2759072269 0 -1.3157101567 -2.2520573873 -1.6640602445 0 0.540899905 -1.4673460155 0.8305888575 0 0.7343656829 -2.1661606127 1.4671399427 0 -2.58491397 0.4540106489 -0.4481339107 0 -1.8675757827 0.7731685141 0.1497429441 0 -0.1943100545 -1.8008648687 0.2628598725 0 -2.509024472 0.9922550727 -1.2454565342 0 -0.5477617849 1.0951018879 1.2854877487 0 0.1039926667 1.6470240568 0.8040389548 0 1.436682436 2.4022492508 -0.2075487214 0 1.9080025266 1.5484781359 -0.3415892091 0 -1.5950490837 -2.1029211741 -0.7524417548 0 -1.9945460496 -1.2025079854 -0.7449167727