Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF135 water 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 scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5203,-.2455,-2.7099;-1.635,-.2569,-1.7363;-2.0895,-.9535,-3.0268;3.0635,-.0198,1.426;-1.426,1.9237,1.3395;-1.0572,2.5374,.6961;-1.656,-.3784,.0258;-1.6064,.4844,.5131;-.6728,1.7139,1.9436;-2.4146,-.846,.3891;2.3197,.3975,.9811;1.8029,-.3537,.5952;1.0027,-1.3022,-2.7738;1.5952,-.5496,-2.8624;.1021,-.9112,-2.8219;.8448,-1.5983,-.022;.9785,-1.5581,-.9919;-.0537,-1.2338,.097;.6482,1.2315,2.9111;1.2923,.9368,2.2218;.3385,.4143,3.3142; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071502/Gau-4077.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071502/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #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 7H2O-solo/ CONF135 water 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 2 4 5 5 5 7 7 7 9 11 11 12 13 13 13 16 16 19 19 2 3 15 7 11 6 8 9 8 10 18 19 12 20 16 14 15 17 17 18 20 21 0.9805 0.9621 1.7572 1.7664 0.9618 0.9626 1.6694 0.988 0.9922 0.9622 1.8177 1.707 0.9901 1.6987 1.6876 0.9619 0.9831 1.8003 0.9799 0.9769 0.9884 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 8 2 2 2 8 8 10 4 4 12 14 14 15 12 12 17 9 9 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 15 15 8 9 9 8 10 18 10 18 18 12 20 20 15 17 17 17 18 18 20 21 21 104.4389 99.6067 104.2692 105.085 104.5954 101.6508 115.4357 114.797 93.4919 106.0572 110.2386 116.8357 104.76 105.5246 102.1144 104.3965 102.1606 95.3104 104.7283 101.6824 103.3426 101.1439 103.1957 104.3943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 5 5 11 1 13 7 11 1 5 5 11 1 13 7 11 2 8 9 12 15 17 18 20 2 8 9 12 15 17 18 20 7 7 19 16 13 16 16 19 7 7 19 16 13 16 16 19 17 4 13 5 9 2 15 2 17 4 13 5 9 2 15 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.1446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.6545 175.6351 176.9447 174.577 171.1619 170.0967 176.591 180.3578 180.3378 182.0468 180.9651 176.1082 182.3524 175.1582 179.376 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 3 3 15 15 15 2 2 3 3 6 6 6 9 9 9 6 6 8 8 2 2 8 8 10 10 4 4 20 20 4 4 12 12 14 14 15 15 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 19 19 19 19 16 16 16 16 16 16 16 16 16 16 19 19 19 19 16 16 16 16 8 10 18 8 10 18 14 17 14 17 2 10 18 2 10 18 20 21 20 21 12 17 12 17 12 17 17 18 17 18 9 21 9 21 12 18 12 18 -145.7463 -19.8032 100.9579 107.9028 -126.1541 -5.3929 -98.3432 4.6053 154.5988 -102.4527 -18.8665 -148.6362 84.3221 -127.1948 103.0355 -24.0062 -53.1942 -160.4518 55.0674 -52.1903 108.1816 1.7462 -9.1011 -115.5365 -132.7256 120.839 -108.6844 144.1807 141.7661 34.6311 -172.0459 -65.8863 -62.8891 43.2706 1.1774 105.4294 -104.0612 0.1908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 373.4326009927 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.90D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 26 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00067 0.00135 0.00361 0.00402 0.00463 0.00662 0.01105 0.01124 0.01258 0.01379 0.01481 0.01555 0.01732 0.01900 0.01930 0.02268 0.02924 0.03777 0.04016 0.04072 0.04402 0.04875 0.05241 0.05652 0.05807 0.06044 0.06366 0.06641 0.06752 0.07010 0.07267 0.07448 0.07753 0.07983 0.08333 0.08691 0.08827 0.09682 0.10466 0.11140 0.12703 0.14721 0.44957 0.47543 0.48179 0.49039 0.49583 0.49883 0.50965 0.51117 0.54951 0.55029 0.55054 0.55115 0.55139 0.57595 -1.44705811e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85717 1.82361 3.36917 3.37953 1.82363 1.82397 3.25931 1.86454 1.86938 1.82368 3.43308 3.31177 1.86895 3.31234 3.28105 1.82358 1.85989 3.47465 1.85218 1.85142 1.86427 1.82368 1.83834 1.79567 1.95424 1.91752 1.83681 1.85958 1.96403 2.04801 1.57038 1.85432 1.94586 2.07455 1.83797 1.93018 1.88632 1.83526 1.92351 1.63249 1.88578 1.84263 1.81408 1.87796 1.90877 1.83654 3.01995 3.08880 3.11903 3.09332 3.02551 2.98134 3.02914 3.09663 3.06684 3.16701 3.17452 3.12972 3.03817 3.12985 3.08413 3.20304 -2.21702 -0.02493 2.10759 2.01988 -2.07122 0.06130 -2.07667 -0.14525 2.26194 -2.08983 0.03634 -2.24691 1.75029 -1.93369 2.06625 -0.21974 -1.54221 2.76271 0.49184 -1.48642 1.89868 -0.05342 -0.07943 -2.03153 -2.27595 2.05513 -1.95723 2.40074 2.26080 0.33558 -2.62394 -0.58183 -0.60803 1.43408 0.08199 1.99971 -1.77635 0.14136 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00004 -0.00006 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00005 -0.00007 -0.00000 -0.00006 0.00001 0.00000 -0.00000 -0.00005 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00005 0.00012 -0.00015 -0.00001 -0.00013 -0.00009 -0.00002 -0.00003 -0.00003 0.00007 0.00010 -0.00001 0.00003 -0.00011 0.00001 -0.00005 -0.00008 0.00002 0.00008 0.00001 -0.00005 -0.00010 -0.00004 -0.00005 -0.00001 0.00002 -0.00004 0.00001 0.00003 0.00002 0.00005 -0.00006 0.00007 0.00006 0.00000 0.00001 -0.00003 -0.00013 0.00001 0.00031 0.00018 0.00027 0.00015 0.00001 0.00011 -0.00013 -0.00021 -0.00021 -0.00028 -0.00035 -0.00023 -0.00041 -0.00019 -0.00007 -0.00025 0.00068 0.00081 0.00046 0.00059 -0.00008 -0.00011 0.00002 -0.00000 -0.00008 -0.00010 0.00018 0.00013 0.00020 0.00016 -0.00038 -0.00054 -0.00044 -0.00059 0.00010 0.00021 0.00013 0.00023 0.00000 -0.00000 -0.00003 -0.00004 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00021 -0.00006 -0.00001 -0.00007 0.00006 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00010 0.00015 -0.00006 -0.00000 -0.00007 -0.00004 -0.00002 -0.00004 0.00000 0.00000 0.00009 0.00001 0.00008 0.00003 -0.00000 0.00006 -0.00017 0.00002 0.00007 0.00001 0.00002 0.00001 -0.00000 -0.00005 -0.00002 0.00010 -0.00006 0.00006 0.00014 -0.00009 0.00002 0.00000 0.00002 -0.00011 0.00002 0.00006 -0.00003 -0.00009 -0.00002 0.00025 0.00021 0.00028 0.00003 -0.00001 0.00006 -0.00012 -0.00010 -0.00026 -0.00024 0.00005 0.00010 -0.00002 0.00012 0.00017 0.00005 0.00003 -0.00001 -0.00006 -0.00010 -0.00005 -0.00006 0.00003 0.00002 -0.00007 -0.00009 -0.00006 -0.00010 -0.00016 -0.00020 0.00009 0.00012 0.00016 0.00018 -0.00004 0.00008 0.00000 0.00013 0.00001 -0.00000 0.00001 -0.00010 0.00000 0.00000 0.00006 0.00002 0.00000 0.00001 0.00016 -0.00013 -0.00001 -0.00014 0.00007 0.00000 -0.00000 -0.00007 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00015 0.00027 -0.00021 -0.00002 -0.00020 -0.00013 -0.00004 -0.00006 -0.00003 0.00007 0.00019 -0.00000 0.00011 -0.00008 0.00000 0.00001 -0.00025 0.00004 0.00015 0.00001 -0.00003 -0.00009 -0.00004 -0.00010 -0.00004 0.00012 -0.00010 0.00007 0.00017 -0.00007 0.00007 -0.00005 0.00009 -0.00005 0.00002 0.00006 -0.00006 -0.00021 -0.00001 0.00057 0.00039 0.00055 0.00018 0.00000 0.00017 -0.00025 -0.00030 -0.00046 -0.00052 -0.00030 -0.00013 -0.00043 -0.00007 0.00011 -0.00020 0.00071 0.00080 0.00040 0.00049 -0.00013 -0.00017 0.00005 0.00001 -0.00015 -0.00019 0.00012 0.00003 0.00004 -0.00005 -0.00028 -0.00042 -0.00028 -0.00041 0.00006 0.00029 0.00013 0.00036 1.85717 1.82361 3.36918 3.37943 1.82363 1.82397 3.25937 1.86456 1.86938 1.82369 3.43324 3.31165 1.86894 3.31220 3.28112 1.82358 1.85988 3.47458 1.85219 1.85140 1.86429 1.82368 1.83836 1.79582 1.95451 1.91732 1.83679 1.85937 1.96389 2.04798 1.57032 1.85429 1.94593 2.07474 1.83797 1.93028 1.88625 1.83527 1.92352 1.63224 1.88582 1.84278 1.81410 1.87793 1.90868 1.83650 3.01984 3.08877 3.11916 3.09322 3.02558 2.98151 3.02907 3.09670 3.06678 3.16710 3.17447 3.12973 3.03823 3.12979 3.08392 3.20304 -2.21645 -0.02454 2.10814 2.02006 -2.07122 0.06146 -2.07691 -0.14555 2.26148 -2.09035 0.03604 -2.24703 1.74985 -1.93375 2.06636 -0.21994 -1.54150 2.76351 0.49224 -1.48593 1.89855 -0.05359 -0.07938 -2.03152 -2.27610 2.05494 -1.95711 2.40077 2.26084 0.33553 -2.62422 -0.58225 -0.60830 1.43367 0.08205 2.00000 -1.77622 0.14173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001145 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.235483e-09 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 2 4 5 5 5 7 7 7 9 11 11 12 13 13 13 16 16 19 19 2 3 15 7 11 6 8 9 8 10 18 19 12 20 16 14 15 17 17 18 20 21 0.9828 0.965 1.7829 1.7884 0.965 0.9652 1.7248 0.9867 0.9892 0.9651 1.8167 1.7525 0.989 1.7528 1.7363 0.965 0.9842 1.8387 0.9801 0.9797 0.9865 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 8 2 2 2 8 8 10 4 4 12 14 14 15 12 12 17 9 9 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 15 15 8 9 9 8 10 18 10 18 18 12 20 20 15 17 17 17 18 18 20 21 21 105.3291 102.8844 111.9697 109.866 105.2412 106.5458 112.5306 117.3426 89.9763 106.2448 111.4897 118.8628 105.3081 110.591 108.0783 105.1529 110.2091 93.5349 108.0475 105.5751 103.9393 107.5991 109.3646 105.2259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 5 5 11 1 13 7 11 1 5 5 11 1 13 7 2 8 9 12 15 17 18 20 2 8 9 12 15 17 18 7 7 19 16 13 16 16 19 7 7 19 16 13 16 16 17 4 13 5 9 2 15 2 17 4 13 5 9 2 15 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.0302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.9753 178.7075 177.234 173.3488 170.8179 173.5571 177.4236 175.7169 181.456 181.8865 179.3195 174.0743 179.3273 176.7077 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 3 3 15 15 15 2 2 3 3 6 6 6 9 9 9 6 6 8 8 2 2 8 8 10 10 4 4 20 20 4 4 12 12 14 14 15 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 19 19 19 19 16 16 16 16 16 16 16 16 16 16 19 19 19 19 16 16 16 8 10 18 8 10 18 14 17 14 17 2 10 18 2 10 18 20 21 20 21 12 17 12 17 12 17 17 18 17 18 9 21 9 21 12 18 12 -127.0257 -1.4284 120.756 115.7305 -118.6722 3.5122 -118.9843 -8.3222 129.5996 -119.7382 2.082 -128.7382 100.284 -110.7922 118.3876 -12.5902 -88.3623 158.2918 28.1805 -85.1654 108.7865 -3.0608 -4.551 -116.3983 -130.4025 117.7502 -112.1408 137.552 129.5342 19.2271 -150.3405 -33.3366 -34.8373 82.1666 4.6977 114.5748 -101.7776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0165909397 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5203,-.2455,-2.7099;-1.635,-.2568,-1.7363;-2.0895,-.9535,-3.0268;3.0634,-.0198,1.426;-1.426,1.9237,1.3395;-1.0572,2.5374,.6961;-1.656,-.3784,.0258;-1.6064,.4844,.5131;-.6728,1.7139,1.9436;-2.4145,-.846,.3891;2.3197,.3975,.9811;1.8029,-.3537,.5952;1.0027,-1.3022,-2.7738;1.5952,-.5496,-2.8624;.1021,-.9112,-2.8219;.8448,-1.5983,-.022;.9785,-1.5581,-.9919;-.0537,-1.2338,.097;.6482,1.2315,2.9111;1.2923,.9368,2.2218;.3385,.4143,3.3141; 0.000000 0.980468 0.000000 0.962113 1.535385 0.000000 6.177947 5.668421 6.873997 0.000000 4.594792 3.776066 5.270954 4.892803 0.000000 4.422683 3.749413 5.206922 4.904271 0.962594 0.000000 2.742365 1.766421 3.136440 4.935847 2.660524 3.051234 0.000000 3.305821 2.368571 3.851260 4.784882 1.669419 2.133069 0.992176 0.000000 5.119812 4.283775 5.816061 4.151248 0.988050 1.543426 3.003711 2.104617 0.000000 3.280858 2.339187 3.432980 5.636153 3.090585 3.658420 0.962212 1.561534 3.464566 0.000000 5.364994 4.842747 6.109841 0.961787 4.060578 4.008070 4.161915 3.954918 3.407996 4.930543 0.000000 4.688204 4.155032 5.350669 1.546151 4.020767 4.068102 3.505618 3.511830 3.496044 4.251120 0.990113 0.000000 2.736112 3.021072 3.122104 4.850721 5.764083 5.570168 3.969976 4.561143 5.844495 4.678658 4.327042 3.590304 0.000000 3.134026 3.433403 3.710441 4.563646 5.735968 5.406352 4.352285 4.765974 5.776254 5.170926 4.024313 3.469407 0.961940 0.000000 1.757158 2.150337 2.201510 5.254386 5.261977 5.060932 3.388829 3.998615 5.495523 4.080132 4.592785 3.857469 0.983079 1.536885 0.000000 3.827319 3.299592 4.249059 3.083983 4.406212 4.608436 2.782908 3.260761 4.139721 3.370202 2.676750 1.687612 2.772181 3.119437 2.977043 0.000000 3.304280 3.012891 3.730810 3.543943 4.831131 4.875114 3.060772 3.621998 4.695703 3.731898 3.084807 2.156174 1.800334 2.212725 2.129613 0.979899 0.000000 3.317561 2.610660 3.739109 3.599578 3.660173 3.948197 1.817737 2.352947 3.533009 2.410223 3.012683 2.114248 3.059790 3.456214 2.940735 0.976911 1.535051 0.000000 6.203197 5.387570 6.894040 3.099157 2.692808 3.085442 4.028164 3.375139 1.706966 4.478513 2.685966 3.034770 6.234089 6.115803 6.144612 4.080423 4.808795 3.806561 0.000000 5.799134 5.065534 6.523587 2.164549 3.023481 3.226438 3.904437 3.395085 2.131384 4.503093 1.698721 2.138207 5.482062 5.305694 5.501814 3.414921 4.080521 3.322371 0.988385 0.000000 6.338747 5.463650 6.926290 3.343533 3.048090 3.648261 3.926753 3.410725 2.142446 4.209926 3.060832 3.182340 6.360124 6.376438 6.281993 3.929002 4.779351 3.635975 0.962439 1.541477 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.7338,-1.3727,-.4919;1.8788,-1.4746,-.0231;3.3927,-1.6688,.1436;-1.7504,2.8719,-.2848;-1.8154,-2.0108,-.5928;-1.542,-1.8735,-1.5055;.3456,-1.4493,.854;-.4544,-1.6942,.3207;-2.3829,-1.2297,-.3827;.3213,-2.0035,1.6402;-1.4127,2.0297,-.604;-.6816,1.7975,.0219;2.857,1.359,-.3979;2.5414,1.6609,-1.2549;2.8711,.379,-.474;.5247,1.3169,1.0999;1.3617,1.4269,.6024;.399,.3483,1.1184;-3.2484,.1787,.0426;-2.6009,.883,-.2055;-3.2306,.1654,1.0048; 1.4637613 0.8022631 0.5891794 -19.12614 -19.12361 -19.12324 -19.12138 -19.12115 -19.12040 -19.11219 -1.02889 -1.02122 -1.01761 -1.00995 -1.00663 -0.99749 -0.99194 -0.53753 -0.53393 -0.53163 -0.53076 -0.52951 -0.52771 -0.52192 -0.43823 -0.42427 -0.41455 -0.40123 -0.39561 -0.39082 -0.37323 -0.32924 -0.32561 -0.32232 -0.32042 -0.32008 -0.31918 -0.31532 0.00699 0.03852 0.04914 0.07013 0.07903 0.08094 0.10680 0.11492 0.11767 0.13005 0.13373 0.14774 0.15085 0.15479 0.15908 0.17473 0.17627 0.18935 0.19315 0.19988 0.20273 0.21135 0.21987 0.22252 0.23715 0.24187 0.25129 0.25763 0.27103 0.27796 0.27837 0.28489 0.29719 0.30475 0.31217 0.35319 0.36258 0.37216 0.39397 0.40090 0.45866 0.47667 0.48684 0.51013 0.51576 0.53132 0.53673 0.55309 0.55489 0.58843 0.59644 0.61368 0.63258 0.65414 0.66398 0.67207 0.91217 0.93386 0.94112 0.96515 0.97382 0.97991 0.98914 0.99518 1.00066 1.01358 1.02828 1.04199 1.06036 1.06992 1.08543 1.09481 1.09751 1.10525 1.11633 1.12781 1.13324 1.19134 1.22281 1.22315 1.26928 1.28458 1.29197 1.31177 1.31681 1.32459 1.34760 1.34845 1.38455 1.39160 1.39518 1.40936 1.42655 1.44798 1.46039 1.46663 1.48258 1.56728 1.58321 1.59577 1.59718 1.61634 1.62331 1.64774 1.67914 1.68631 1.71096 1.75356 1.76378 1.79794 1.80985 1.83737 2.01630 2.02376 2.02720 2.04040 2.04386 2.06072 2.25721 2.29581 2.31480 2.31677 2.35896 2.37956 2.41306 2.46074 2.58948 2.60713 2.62418 2.63953 2.64617 2.66426 2.71951 2.73495 2.75049 2.76133 2.78948 2.81347 2.82150 2.84422 3.06608 3.07225 3.08568 3.09396 3.10160 3.10582 3.11645 3.12130 3.12631 3.13710 3.16155 3.16891 3.18389 3.19487 3.29739 3.30269 3.30769 3.33391 3.33608 3.35099 3.37789 3.66135 3.68303 3.69409 3.70962 3.73040 3.76115 3.76256 3.88334 3.89197 3.91007 3.92401 3.93453 3.94778 3.95722 4.99441 4.99630 5.00319 5.00862 5.02599 5.03665 5.05365 5.37452 5.39523 5.40570 5.41669 5.42043 5.44619 5.48365 5.66157 5.66529 5.67226 5.67948 5.68280 5.68649 5.74440 49.87505 49.88106 49.90644 49.91048 49.92786 49.93792 49.97125 1-A. 0.2447 -1.5716 1.9428 2.5108 -59.2401 -46.5498 -43.5501 -11.8477 -3.8298 -7.9910 -9.4601 3.2302 6.2299 -11.8477 -3.8298 -7.9910 30.4562 24.7810 -2.2365 -3.8381 -10.0250 30.0525 -7.1414 -17.9208 8.2940 -22.9810 -1568.5869 -650.5262 -161.9704 -144.4001 -26.2146 -109.0741 -42.7265 -9.6301 -22.7627 -354.3242 -227.9683 -133.7663 -39.6918 -0.5838 21.9550 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.406,-.0676,-2.6751;-1.6064,-.2461,-1.7297;-2.1129,-.4981,-3.1714;3.0821,-.3362,1.636;-1.6179,1.754,1.4618;-1.5617,2.507,.8605;-1.7211,-.5475,.0294;-1.7196,.2885,.5581;-.7516,1.7337,1.9336;-2.474,-1.0636,.3425;2.4225,.1597,1.1357;1.8688,-.5242,.6842;1.0164,-1.3713,-2.8985;1.6855,-.7201,-3.1423;.1636,-.8802,-2.9091;.8317,-1.6681,-.1098;.9909,-1.6036,-1.0747;-.0776,-1.3214,.0032;.7864,1.628,2.7671;1.3866,1.0717,2.2162;.6712,1.1379,3.5904; 0.000000 0.982770 0.000000 0.965013 1.548716 0.000000 6.229061 5.772189 7.079938 0.000000 4.525202 3.766493 5.175277 5.146801 0.000000 4.376445 3.780288 5.058660 5.500012 0.965202 0.000000 2.764737 1.788372 3.225030 5.069190 2.712903 3.169572 0.000000 3.267839 2.352152 3.831771 4.960697 1.724750 2.244505 0.989231 0.000000 4.991321 4.250896 5.735405 4.366939 0.986672 1.551079 3.125715 2.217555 0.000000 3.352398 2.390610 3.577380 5.750926 3.150416 3.721529 0.965051 1.563335 3.650136 0.000000 5.406630 4.960578 6.289176 0.965021 4.355848 4.632460 4.346686 4.184179 3.631683 5.109014 0.000000 4.713606 4.240449 5.542610 1.553493 4.237019 4.581232 3.649223 3.681461 3.677715 4.389556 0.989003 0.000000 2.760039 3.084073 3.260357 5.089226 5.976611 5.984805 4.092089 4.710527 6.009670 4.773085 4.538244 3.778883 0.000000 3.194026 3.613450 3.805071 4.992947 6.183157 6.081158 4.657712 5.128834 6.142058 5.437267 4.429206 3.835856 0.964999 0.000000 1.782886 2.219444 2.323203 5.428791 5.405345 5.353444 3.506751 4.115064 5.578685 4.190900 4.748104 3.993302 0.984209 1.548037 0.000000 3.761646 3.254312 4.406057 3.144225 4.492396 4.909301 2.791372 3.283839 4.272525 3.390842 2.724484 1.736259 2.810591 3.289991 2.983886 0.000000 3.265801 3.002907 3.905335 3.650700 4.951088 5.211268 3.112704 3.686834 4.819075 3.782277 3.169329 2.242695 1.838707 2.353287 2.138379 0.980130 0.000000 3.241848 2.548728 3.859789 3.690619 3.736062 4.194467 1.816709 2.365528 3.676153 2.434001 3.118791 2.210868 3.101490 3.655694 2.955356 0.979728 1.543749 0.000000 6.107343 5.427622 6.942040 3.226095 2.738688 3.149835 4.302994 3.599159 1.752515 4.873822 2.737583 3.184662 6.414659 6.422025 6.236850 4.375259 5.024394 4.133356 0.000000 5.746467 5.124930 6.613396 2.278905 3.172052 3.548344 4.130617 3.607104 2.256110 4.793226 1.752815 2.264150 5.680268 5.657989 5.619114 3.636565 4.259555 3.573257 0.986529 0.000000 6.710030 5.950300 7.493269 3.435853 3.185976 3.783202 4.609168 3.953728 2.263669 5.028698 3.170120 3.555665 6.965698 7.057581 6.824492 4.646559 5.420424 4.413239 0.965048 1.550684 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.5568,-1.4144,-.6996;1.8121,-1.5189,-.0669;3.2719,-1.9558,-.3436;-1.7317,3.0349,.0838;-1.9015,-2.0929,-.3243;-1.694,-2.3025,-1.2433;.3818,-1.4794,1.006;-.4507,-1.736,.5374;-2.4204,-1.2545,-.3603;.4153,-2.0136,1.8091;-1.4169,2.2358,-.3562;-.6515,1.9232,.1866;3.0217,1.2936,-.4385;2.8784,1.7063,-1.2989;2.9241,.3272,-.5972;.6769,1.2943,1.1111;1.493,1.3965,.5781;.5376,.3252,1.146;-3.3081,.2566,-.3674;-2.6493,.9897,-.3272;-3.82,.3308,.4474; 1.3542527 0.7709726 0.5588164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.30D-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 9.62624937e-02 -6.18310635e-01 7.64355367e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.001203488 0.001769030 -0.001763689 -0.000160825 0.000037628 0.003292852 -0.002366588 -0.001959746 -0.002000076 0.003375585 -0.000917932 0.001251591 -0.002016682 0.000588722 0.000852422 0.000397543 0.002716624 -0.002059852 0.001660571 -0.000516132 -0.001155009 -0.000508065 -0.000137044 0.000269598 0.000844705 0.000036595 0.000920478 -0.002425574 -0.001606427 0.000867052 0.000262726 0.002399140 -0.000925412 -0.000488016 -0.001009566 -0.000691734 0.000890474 -0.002717581 -0.000167291 0.002832257 0.002186268 -0.000945024 -0.001956999 0.000707911 -0.000313710 0.001168703 -0.001994634 0.001409312 0.000356492 -0.000419610 -0.001758708 -0.002939748 0.000995878 0.000063872 -0.000154051 0.002456362 0.001145605 0.000829932 -0.000259924 -0.000660728 -0.000805928 -0.002355562 0.002368452 0.003375585 0.001561914 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.358561182328 -535.358561445097 -0.000000262769 -535.358561446694 -0.000000001598 -535.358561447629 -0.000000000934 -535.358561447768 -0.000000000139 -535.358561448 5 5.335127717766e+02 -1.997038750882e+03 5.628186425559e+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) PT5188.200S Mon Apr 24 20:17:39 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 -0.733991 0.430163 0.311835 0.323631 -0.747482 0.307020 -0.799929 0.470537 0.440376 0.328522 -0.777430 0.435635 -0.726422 0.305697 0.418942 -0.794817 0.413512 0.388731 -0.759462 0.451448 0.313484 -0.00000 -19.12883 -19.12402 -19.12381 -19.12261 -19.12149 -19.12117 -19.11241 -1.02598 -1.01818 -1.01499 -1.00897 -1.00510 -0.99837 -0.99174 -0.53919 -0.53453 -0.53185 -0.53124 -0.52945 -0.52758 -0.52075 -0.43668 -0.42496 -0.41272 -0.39856 -0.39149 -0.38640 -0.36947 -0.32967 -0.32579 -0.32339 -0.32249 -0.32081 -0.31983 -0.31528 0.00732 0.03738 0.04707 0.06949 0.07650 0.08424 0.10672 0.11267 0.11711 0.12445 0.13177 0.14917 0.15008 0.15255 0.15910 0.16795 0.17477 0.17945 0.19256 0.19787 0.20312 0.21418 0.21608 0.22752 0.23177 0.23730 0.25284 0.25669 0.27006 0.27045 0.27478 0.28208 0.29308 0.29784 0.30265 0.33078 0.33643 0.35149 0.36185 0.37544 0.45820 0.46519 0.48888 0.50475 0.51136 0.52015 0.52849 0.54880 0.56339 0.58353 0.59103 0.61631 0.61894 0.63829 0.65158 0.65988 0.90628 0.93998 0.95041 0.96216 0.97712 0.98177 0.99615 1.00122 1.00836 1.01501 1.02233 1.04739 1.05225 1.06410 1.07277 1.09388 1.09721 1.09824 1.10996 1.12296 1.12430 1.21006 1.23884 1.24331 1.27237 1.27320 1.28903 1.29822 1.30332 1.30849 1.33051 1.33435 1.35546 1.37182 1.37611 1.38942 1.39698 1.42343 1.43104 1.44492 1.46335 1.55288 1.55743 1.59255 1.59715 1.60534 1.61454 1.63297 1.65569 1.68511 1.70789 1.75809 1.77367 1.78035 1.80545 1.81640 2.02056 2.02303 2.02906 2.03508 2.03799 2.05213 2.22703 2.27539 2.29004 2.30198 2.32187 2.34318 2.37517 2.42114 2.56301 2.56369 2.58263 2.58683 2.59121 2.59686 2.69426 2.70589 2.70961 2.72638 2.75246 2.77428 2.78675 2.81730 3.07135 3.07607 3.08161 3.09878 3.09982 3.10653 3.11920 3.12250 3.12808 3.13442 3.15906 3.16082 3.17918 3.18481 3.29298 3.29483 3.30536 3.31944 3.32770 3.33800 3.36400 3.65022 3.68060 3.69503 3.70719 3.71977 3.73911 3.74972 3.88441 3.89167 3.89907 3.91369 3.91576 3.92489 3.94397 4.98473 4.98967 4.99332 5.00286 5.00878 5.02466 5.03377 5.35583 5.38226 5.39432 5.40242 5.41214 5.43344 5.47996 5.64813 5.65627 5.65894 5.66261 5.67184 5.67359 5.74426 49.86513 49.87202 49.89224 49.89785 49.91550 49.91953 49.94858 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 -0.737057 0.419615 0.320570 0.321534 -0.748098 0.314153 -0.780436 0.453026 0.435902 0.332744 -0.766777 0.429007 -0.724939 0.310284 0.411607 -0.806160 0.408868 0.402460 -0.761348 0.446147 0.318896 -0.00000 -1.40136818e-01 -9.96861501e-01 6.02004990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3562 -2.5338 1.5301 2.9813 -48.9951 -40.8670 -45.8381 -13.0455 -8.2594 -4.2461 -3.7617 4.3664 -0.6047 -13.0455 -8.2594 -4.2461 -8.0448 11.5139 0.0400 4.4617 -12.0849 22.6249 0.0773 -17.0379 4.3737 -30.7587 -1404.3162 -653.5161 -173.3363 -178.8901 -128.7960 -112.8854 0.0186 -8.5679 -33.6243 -323.7002 -256.3895 -134.0861 -8.5023 -9.1317 27.5186 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3585614 8.403E-9 6.912E-6 6.4071807,-9.3895732,2.9823925,3.0551294,5.4340012,-6.5656174 C01 [X(H14O7)] -1.1078401 -0.1211904 0.3657656 0.000009849 -0.000001008 -0.000002635 0.000001767 0.000013597 -0.000003599 0.000002890 0.000017134 -0.000005777 -0.000003029 -0.000014316 0.000005494 0.000000746 0.000014278 0.000004827 0.000006301 0.000001408 -0.000002169 -0.000014562 0.000006172 0.000001166 0.000006154 0.000006116 -0.000006281 0.000004844 -0.000008147 0.000001094 -0.000005903 0.000009256 -0.000012340 -0.000005313 -0.000014110 0.000009130 -0.000000656 -0.000004019 0.000004779 0.000007056 -0.000001910 -0.000007100 0.000004002 0.000000438 0.000001695 0.000001762 0.000006933 0.000006544 -0.000009608 -0.000003629 0.000000732 -0.000007702 0.000000609 -0.000002813 0.000005612 -0.000003727 -0.000003404 0.000000502 -0.000010684 0.000006992 0.000001093 -0.000007731 -0.000000791 -0.000005807 -0.000006658 0.000004456 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.406,-.0676,-2.6751;-1.6064,-.2461,-1.7297;-2.1129,-.4981,-3.1714;3.0821,-.3362,1.636;-1.6179,1.754,1.4618;-1.5617,2.507,.8605;-1.7211,-.5475,.0294;-1.7196,.2885,.5581;-.7516,1.7337,1.9336;-2.474,-1.0636,.3425;2.4225,.1597,1.1357;1.8688,-.5242,.6842;1.0164,-1.3713,-2.8985;1.6855,-.7201,-3.1423;.1636,-.8802,-2.9091;.8317,-1.6681,-.1098;.9909,-1.6036,-1.0747;-.0776,-1.3214,.0032;.7864,1.628,2.7671;1.3866,1.0717,2.2162;.6712,1.1379,3.5904; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF135 water 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:-1.406,-.0676,-2.6751;-1.6064,-.2461,-1.7297;-2.1129,-.4981,-3.1714;3.0821,-.3362,1.636;-1.6179,1.754,1.4618;-1.5617,2.507,.8605;-1.7211,-.5475,.0294;-1.7196,.2885,.5581;-.7516,1.7337,1.9336;-2.474,-1.0636,.3425;2.4225,.1597,1.1357;1.8688,-.5242,.6842;1.0164,-1.3713,-2.8985;1.6855,-.7201,-3.1423;.1636,-.8802,-2.9091;.8317,-1.6681,-.1098;.9909,-1.6036,-1.0747;-.0776,-1.3214,.0032;.7864,1.628,2.7671;1.3866,1.0717,2.2162;.6712,1.1379,3.5904; Optimization 7H2O-solo/ CONF135 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 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/water/CONF135/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 2 4 5 5 5 7 7 7 9 11 11 12 13 13 13 16 16 19 19 2 3 15 7 11 6 8 9 8 10 18 19 12 20 16 14 15 17 17 18 20 21 0.9828 0.965 1.7829 1.7884 0.965 0.9652 1.7248 0.9867 0.9892 0.9651 1.8167 1.7525 0.989 1.7528 1.7363 0.965 0.9842 1.8387 0.9801 0.9797 0.9865 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 8 2 2 2 8 8 10 4 4 12 14 14 15 12 12 17 9 9 20 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 15 15 8 9 9 8 10 18 10 18 18 12 20 20 15 17 17 17 18 18 20 21 21 105.3291 102.8844 111.9697 109.866 105.2412 106.5458 112.5306 117.3426 89.9763 106.2448 111.4897 118.8628 105.3081 110.591 108.0783 105.1529 110.2091 93.5349 108.0475 105.5751 103.9393 107.5991 109.3646 105.2259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 5 5 11 1 13 7 11 1 5 5 11 1 13 7 11 2 8 9 12 15 17 18 20 2 8 9 12 15 17 18 20 7 7 19 16 13 16 16 19 7 7 19 16 13 16 16 19 17 4 13 5 9 2 15 2 17 4 13 5 9 2 15 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.0302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9753 178.7075 177.234 173.3488 170.8179 173.5571 177.4236 175.7169 181.456 181.8865 179.3195 174.0743 179.3273 176.7077 183.5209 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 3 3 15 15 15 2 2 3 3 6 6 6 9 9 9 6 6 8 8 2 2 8 8 10 10 4 4 20 20 4 4 12 12 14 14 15 15 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 19 19 19 19 16 16 16 16 16 16 16 16 16 16 19 19 19 19 16 16 16 16 8 10 18 8 10 18 14 17 14 17 2 10 18 2 10 18 20 21 20 21 12 17 12 17 12 17 17 18 17 18 9 21 9 21 12 18 12 18 -127.0257 -1.4284 120.756 115.7305 -118.6722 3.5122 -118.9843 -8.3222 129.5996 -119.7382 2.082 -128.7382 100.284 -110.7922 118.3876 -12.5902 -88.3623 158.2918 28.1805 -85.1654 108.7865 -3.0608 -4.551 -116.3983 -130.4025 117.7502 -112.1408 137.552 129.5342 19.2271 -150.3405 -33.3366 -34.8373 82.1666 4.6977 114.5748 -101.7776 8.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00029 0.00067 0.00129 0.00194 0.00220 0.00266 0.00341 0.00372 0.00387 0.00436 0.00540 0.00631 0.00717 0.00741 0.00843 0.00947 0.01058 0.01119 0.01263 0.01308 0.01311 0.01403 0.01567 0.01573 0.01692 0.01751 0.01790 0.01854 0.01882 0.01954 0.01987 0.02034 0.02122 0.02141 0.02262 0.04677 0.05531 0.05694 0.06292 0.06369 0.06460 0.07014 0.40899 0.42719 0.44067 0.44410 0.44501 0.45219 0.46554 0.46924 0.52635 0.52669 0.52680 0.52707 0.52709 0.52728 Angle between quadratic step and forces= 59.78 degrees. 1 2 0.00055777 0.00000042 0.00000047 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85717 1.82361 3.36917 3.37953 1.82363 1.82397 3.25931 1.86454 1.86938 1.82368 3.43308 3.31177 1.86895 3.31234 3.28105 1.82358 1.85989 3.47465 1.85218 1.85142 1.86427 1.82368 1.83834 1.79567 1.95424 1.91752 1.83681 1.85958 1.96403 2.04801 1.57038 1.85432 1.94586 2.07455 1.83797 1.93018 1.88632 1.83526 1.92351 1.63249 1.88578 1.84263 1.81408 1.87796 1.90877 1.83654 3.01995 3.08880 3.11903 3.09332 3.02551 2.98134 3.02914 3.09663 3.06684 3.16701 3.17452 3.12972 3.03817 3.12985 3.08413 3.20304 -2.21702 -0.02493 2.10759 2.01988 -2.07122 0.06130 -2.07667 -0.14525 2.26194 -2.08983 0.03634 -2.24691 1.75029 -1.93369 2.06625 -0.21974 -1.54221 2.76271 0.49184 -1.48642 1.89868 -0.05342 -0.07943 -2.03153 -2.27595 2.05513 -1.95723 2.40074 2.26080 0.33558 -2.62394 -0.58183 -0.60803 1.43408 0.08199 1.99971 -1.77635 0.14136 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00045 -0.00015 -0.00000 0.00000 0.00027 0.00001 -0.00001 -0.00001 0.00079 -0.00005 -0.00003 -0.00015 0.00022 0.00000 0.00002 0.00018 -0.00000 -0.00006 0.00001 -0.00000 0.00006 0.00066 0.00134 -0.00072 -0.00001 -0.00041 -0.00028 -0.00023 -0.00053 0.00006 0.00002 0.00089 0.00002 0.00032 -0.00004 -0.00001 -0.00004 -0.00064 0.00003 0.00009 0.00006 0.00015 -0.00004 0.00004 -0.00013 0.00004 0.00026 -0.00004 -0.00000 0.00033 0.00005 -0.00002 0.00020 0.00018 -0.00018 0.00005 0.00029 -0.00004 -0.00013 -0.00006 0.00200 0.00165 0.00225 0.00018 -0.00017 0.00043 -0.00003 -0.00028 -0.00099 -0.00124 -0.00012 0.00040 -0.00089 0.00044 0.00096 -0.00033 0.00135 0.00119 0.00038 0.00022 -0.00034 -0.00041 0.00018 0.00011 -0.00068 -0.00075 0.00025 0.00012 -0.00010 -0.00022 -0.00017 -0.00015 -0.00001 0.00002 -0.00017 0.00004 0.00007 0.00028 0.00000 -0.00001 -0.00045 -0.00015 -0.00000 0.00000 0.00027 0.00001 -0.00001 -0.00001 0.00079 -0.00005 -0.00003 -0.00015 0.00022 0.00000 0.00002 0.00018 -0.00000 -0.00006 0.00001 -0.00000 0.00006 0.00066 0.00134 -0.00072 -0.00001 -0.00041 -0.00028 -0.00023 -0.00053 0.00006 0.00002 0.00089 0.00002 0.00032 -0.00004 -0.00001 -0.00004 -0.00064 0.00003 0.00009 0.00006 0.00015 -0.00004 0.00004 -0.00013 0.00004 0.00026 -0.00004 -0.00000 0.00033 0.00005 -0.00002 0.00020 0.00018 -0.00018 0.00005 0.00029 -0.00004 -0.00013 -0.00006 0.00200 0.00165 0.00225 0.00018 -0.00017 0.00043 -0.00003 -0.00028 -0.00099 -0.00124 -0.00012 0.00040 -0.00089 0.00044 0.00096 -0.00033 0.00135 0.00119 0.00038 0.00022 -0.00034 -0.00041 0.00018 0.00011 -0.00068 -0.00075 0.00025 0.00012 -0.00010 -0.00022 -0.00017 -0.00015 -0.00001 0.00002 -0.00017 0.00004 0.00007 0.00028 1.85717 1.82360 3.36871 3.37938 1.82362 1.82397 3.25958 1.86455 1.86936 1.82368 3.43387 3.31172 1.86892 3.31219 3.28128 1.82359 1.85991 3.47483 1.85217 1.85136 1.86428 1.82368 1.83840 1.79634 1.95558 1.91680 1.83680 1.85917 1.96375 2.04778 1.56985 1.85438 1.94588 2.07543 1.83799 1.93049 1.88629 1.83525 1.92347 1.63185 1.88582 1.84272 1.81414 1.87810 1.90873 1.83658 3.01981 3.08884 3.11930 3.09328 3.02550 2.98167 3.02919 3.09661 3.06704 3.16719 3.17433 3.12976 3.03846 3.12981 3.08400 3.20298 -2.21502 -0.02328 2.10984 2.02006 -2.07139 0.06173 -2.07670 -0.14553 2.26095 -2.09107 0.03621 -2.24651 1.74939 -1.93325 2.06721 -0.22007 -1.54086 2.76391 0.49222 -1.48619 1.89834 -0.05383 -0.07925 -2.03142 -2.27664 2.05438 -1.95698 2.40086 2.26070 0.33536 -2.62411 -0.58198 -0.60804 1.43409 0.08182 1.99975 -1.77628 0.14165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.003214 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.786348e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 365.3549245487 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) -0.0155573085 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982770 0.000000 0.965013 1.548716 0.000000 6.229061 5.772189 7.079938 0.000000 4.525202 3.766493 5.175277 5.146801 0.000000 4.376445 3.780288 5.058660 5.500012 0.965202 0.000000 2.764737 1.788372 3.225030 5.069190 2.712903 3.169572 0.000000 3.267839 2.352152 3.831771 4.960697 1.724750 2.244505 0.989231 0.000000 4.991321 4.250896 5.735405 4.366939 0.986672 1.551079 3.125715 2.217555 0.000000 3.352398 2.390610 3.577380 5.750926 3.150416 3.721529 0.965051 1.563335 3.650136 0.000000 5.406630 4.960578 6.289176 0.965021 4.355848 4.632460 4.346686 4.184179 3.631683 5.109014 0.000000 4.713606 4.240449 5.542610 1.553493 4.237019 4.581232 3.649223 3.681461 3.677715 4.389556 0.989003 0.000000 2.760039 3.084073 3.260357 5.089226 5.976611 5.984805 4.092089 4.710527 6.009670 4.773085 4.538244 3.778883 0.000000 3.194026 3.613450 3.805071 4.992947 6.183157 6.081158 4.657712 5.128834 6.142058 5.437267 4.429206 3.835856 0.964999 0.000000 1.782886 2.219444 2.323203 5.428791 5.405345 5.353444 3.506751 4.115064 5.578685 4.190900 4.748104 3.993302 0.984209 1.548037 0.000000 3.761646 3.254312 4.406057 3.144225 4.492396 4.909301 2.791372 3.283839 4.272525 3.390842 2.724484 1.736259 2.810591 3.289991 2.983886 0.000000 3.265801 3.002907 3.905335 3.650700 4.951088 5.211268 3.112704 3.686834 4.819075 3.782277 3.169329 2.242695 1.838707 2.353287 2.138379 0.980130 0.000000 3.241848 2.548728 3.859789 3.690619 3.736062 4.194467 1.816709 2.365528 3.676153 2.434001 3.118791 2.210868 3.101490 3.655694 2.955356 0.979728 1.543749 0.000000 6.107343 5.427622 6.942040 3.226095 2.738688 3.149835 4.302994 3.599159 1.752515 4.873822 2.737583 3.184662 6.414659 6.422025 6.236850 4.375259 5.024394 4.133356 0.000000 5.746467 5.124930 6.613396 2.278905 3.172052 3.548344 4.130617 3.607104 2.256110 4.793226 1.752815 2.264150 5.680268 5.657989 5.619114 3.636565 4.259555 3.573257 0.986529 0.000000 6.710030 5.950300 7.493269 3.435853 3.185976 3.783202 4.609168 3.953728 2.263669 5.028698 3.170120 3.555665 6.965698 7.057581 6.824492 4.646559 5.420424 4.413239 0.965048 1.550684 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.5568,-1.4144,-.6996;1.8121,-1.5189,-.0669;3.2719,-1.9558,-.3436;-1.7317,3.0349,.0838;-1.9015,-2.0929,-.3243;-1.694,-2.3025,-1.2433;.3818,-1.4794,1.006;-.4507,-1.736,.5374;-2.4204,-1.2545,-.3603;.4153,-2.0136,1.8091;-1.4169,2.2358,-.3562;-.6515,1.9232,.1866;3.0217,1.2936,-.4385;2.8784,1.7063,-1.2989;2.9241,.3272,-.5972;.6769,1.2943,1.1111;1.493,1.3965,.5781;.5376,.3252,1.146;-3.3081,.2566,-.3674;-2.6493,.9897,-.3272;-3.82,.3308,.4474; 1.3542527 0.7709726 0.5588164 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.30D-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 -535.358561447766 -535.358561448 1 5.335127488726e+02 -1.997038746773e+03 5.628186613510e+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 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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 2.99D+01 1.62D+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= 1.35D+00 1.77D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.21D-02 1.42D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.98D-05 7.22D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.46D-08 2.01D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 7.02D-11 7.96D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.84D-14 3.38D-08. 1 vectors produced by pass 7 Test12= 1.08D-14 1.52D-09 XBig12= 6.16D-17 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.903 0.221 77.195 -0.496 -0.800 70.592 71.254 -0.256 71.450 -0.839 -1.087 66.738 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1657.800S Mon Apr 24 20:21:13 2023 -19.12883 -19.12401 -19.12381 -19.12260 -19.12149 -19.12117 -19.11241 -1.02598 -1.01818 -1.01499 -1.00897 -1.00510 -0.99837 -0.99173 -0.53919 -0.53453 -0.53185 -0.53124 -0.52945 -0.52758 -0.52075 -0.43668 -0.42496 -0.41272 -0.39856 -0.39149 -0.38640 -0.36947 -0.32967 -0.32579 -0.32339 -0.32249 -0.32081 -0.31983 -0.31528 0.00732 0.03738 0.04707 0.06949 0.07650 0.08424 0.10672 0.11267 0.11711 0.12445 0.13177 0.14917 0.15008 0.15255 0.15910 0.16795 0.17477 0.17945 0.19256 0.19787 0.20312 0.21418 0.21608 0.22752 0.23177 0.23730 0.25284 0.25669 0.27006 0.27045 0.27478 0.28208 0.29308 0.29784 0.30265 0.33078 0.33643 0.35149 0.36185 0.37544 0.45820 0.46519 0.48888 0.50475 0.51136 0.52015 0.52849 0.54880 0.56339 0.58353 0.59103 0.61631 0.61894 0.63829 0.65158 0.65988 0.90628 0.93998 0.95041 0.96216 0.97712 0.98177 0.99615 1.00122 1.00836 1.01501 1.02233 1.04739 1.05225 1.06410 1.07277 1.09388 1.09721 1.09824 1.10996 1.12296 1.12430 1.21006 1.23884 1.24331 1.27237 1.27320 1.28903 1.29822 1.30332 1.30849 1.33051 1.33435 1.35546 1.37182 1.37611 1.38942 1.39698 1.42343 1.43104 1.44492 1.46335 1.55288 1.55743 1.59255 1.59715 1.60534 1.61454 1.63297 1.65569 1.68511 1.70789 1.75809 1.77367 1.78035 1.80545 1.81640 2.02056 2.02303 2.02906 2.03508 2.03799 2.05213 2.22703 2.27539 2.29004 2.30198 2.32187 2.34318 2.37517 2.42114 2.56301 2.56369 2.58263 2.58683 2.59121 2.59686 2.69426 2.70589 2.70961 2.72638 2.75246 2.77428 2.78675 2.81730 3.07135 3.07608 3.08161 3.09878 3.09982 3.10653 3.11920 3.12250 3.12808 3.13442 3.15906 3.16082 3.17918 3.18481 3.29298 3.29483 3.30536 3.31944 3.32770 3.33800 3.36400 3.65022 3.68060 3.69503 3.70719 3.71977 3.73911 3.74972 3.88441 3.89167 3.89907 3.91369 3.91576 3.92489 3.94397 4.98473 4.98967 4.99332 5.00286 5.00878 5.02466 5.03377 5.35583 5.38226 5.39432 5.40242 5.41214 5.43344 5.47996 5.64813 5.65627 5.65894 5.66261 5.67184 5.67359 5.74426 49.86513 49.87202 49.89224 49.89785 49.91550 49.91953 49.94858 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 -0.737056 0.419615 0.320570 0.321534 -0.748097 0.314153 -0.780436 0.453026 0.435902 0.332744 -0.766778 0.429007 -0.724940 0.310284 0.411608 -0.806160 0.408868 0.402460 -0.761346 0.446147 0.318896 -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 0.003129 0.001957 0.005334 -0.016236 -0.003048 0.005168 0.003696 0.00000 -1.40137910e-01 -9.96861996e-01 6.02004284e-01 7.79025941e+01 2.20940691e-01 7.71953731e+01 -4.95786521e-01 -8.00012308e-01 7.05922345e+01 -0.0010 0.0005 0.0011 3.0967 11.0722 15.7840 22.8266 24.7559 39.6956 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 21.7495 24.3489 39.6848 45.5225 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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:-1.406,-.0676,-2.6751;-1.6064,-.2461,-1.7297;-2.1129,-.4981,-3.1714;3.0821,-.3362,1.636;-1.6179,1.754,1.4618;-1.5617,2.507,.8605;-1.7211,-.5475,.0294;-1.7196,.2885,.5581;-.7516,1.7337,1.9336;-2.474,-1.0636,.3425;2.4225,.1597,1.1357;1.8688,-.5242,.6842;1.0164,-1.3713,-2.8985;1.6855,-.7201,-3.1423;.1636,-.8802,-2.9091;.8317,-1.6681,-.1098;.9909,-1.6036,-1.0747;-.0776,-1.3214,.0032;.7864,1.628,2.7671;1.3866,1.0717,2.2162;.6712,1.1379,3.5904; 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 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.406,-.0676,-2.6751;-1.6064,-.2461,-1.7297;-2.1129,-.4981,-3.1714;3.0821,-.3362,1.636;-1.6179,1.754,1.4618;-1.5617,2.507,.8605;-1.7211,-.5475,.0294;-1.7196,.2885,.5581;-.7516,1.7337,1.9336;-2.474,-1.0636,.3425;2.4225,.1597,1.1357;1.8688,-.5242,.6842;1.0164,-1.3713,-2.8985;1.6855,-.7201,-3.1423;.1636,-.8802,-2.9091;.8317,-1.6681,-.1098;.9909,-1.6036,-1.0747;-.0776,-1.3214,.0032;.7864,1.628,2.7671;1.3866,1.0717,2.2162;.6712,1.1379,3.5904; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF135 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 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 35 365.3549245487 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) -0.0155573085 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982770 0.000000 0.965013 1.548716 0.000000 6.229061 5.772189 7.079938 0.000000 4.525202 3.766493 5.175277 5.146801 0.000000 4.376445 3.780288 5.058660 5.500012 0.965202 0.000000 2.764737 1.788372 3.225030 5.069190 2.712903 3.169572 0.000000 3.267839 2.352152 3.831771 4.960697 1.724750 2.244505 0.989231 0.000000 4.991321 4.250896 5.735405 4.366939 0.986672 1.551079 3.125715 2.217555 0.000000 3.352398 2.390610 3.577380 5.750926 3.150416 3.721529 0.965051 1.563335 3.650136 0.000000 5.406630 4.960578 6.289176 0.965021 4.355848 4.632460 4.346686 4.184179 3.631683 5.109014 0.000000 4.713606 4.240449 5.542610 1.553493 4.237019 4.581232 3.649223 3.681461 3.677715 4.389556 0.989003 0.000000 2.760039 3.084073 3.260357 5.089226 5.976611 5.984805 4.092089 4.710527 6.009670 4.773085 4.538244 3.778883 0.000000 3.194026 3.613450 3.805071 4.992947 6.183157 6.081158 4.657712 5.128834 6.142058 5.437267 4.429206 3.835856 0.964999 0.000000 1.782886 2.219444 2.323203 5.428791 5.405345 5.353444 3.506751 4.115064 5.578685 4.190900 4.748104 3.993302 0.984209 1.548037 0.000000 3.761646 3.254312 4.406057 3.144225 4.492396 4.909301 2.791372 3.283839 4.272525 3.390842 2.724484 1.736259 2.810591 3.289991 2.983886 0.000000 3.265801 3.002907 3.905335 3.650700 4.951088 5.211268 3.112704 3.686834 4.819075 3.782277 3.169329 2.242695 1.838707 2.353287 2.138379 0.980130 0.000000 3.241848 2.548728 3.859789 3.690619 3.736062 4.194467 1.816709 2.365528 3.676153 2.434001 3.118791 2.210868 3.101490 3.655694 2.955356 0.979728 1.543749 0.000000 6.107343 5.427622 6.942040 3.226095 2.738688 3.149835 4.302994 3.599159 1.752515 4.873822 2.737583 3.184662 6.414659 6.422025 6.236850 4.375259 5.024394 4.133356 0.000000 5.746467 5.124930 6.613396 2.278905 3.172052 3.548344 4.130617 3.607104 2.256110 4.793226 1.752815 2.264150 5.680268 5.657989 5.619114 3.636565 4.259555 3.573257 0.986529 0.000000 6.710030 5.950300 7.493269 3.435853 3.185976 3.783202 4.609168 3.953728 2.263669 5.028698 3.170120 3.555665 6.965698 7.057581 6.824492 4.646559 5.420424 4.413239 0.965048 1.550684 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.5568,-1.4144,-.6996;1.8121,-1.5189,-.0669;3.2719,-1.9558,-.3436;-1.7317,3.0349,.0838;-1.9015,-2.0929,-.3243;-1.694,-2.3025,-1.2433;.3818,-1.4794,1.006;-.4507,-1.736,.5374;-2.4204,-1.2545,-.3603;.4153,-2.0136,1.8091;-1.4169,2.2358,-.3562;-.6515,1.9232,.1866;3.0217,1.2936,-.4385;2.8784,1.7063,-1.2989;2.9241,.3272,-.5972;.6769,1.2943,1.1111;1.493,1.3965,.5781;.5376,.3252,1.146;-3.3081,.2566,-.3674;-2.6493,.9897,-.3272;-3.82,.3308,.4474; 1.3542527 0.7709726 0.5588164 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.30D-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 -535.358561447752 -535.358561447755 -0.000000000003 -535.358561448 2 5.335127637906e+02 -1.997038773026e+03 5.628186726864e+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. PT58S Mon Apr 24 20:21:21 2023 -19.12883 -19.12401 -19.12381 -19.12260 -19.12149 -19.12117 -19.11241 -1.02598 -1.01818 -1.01499 -1.00897 -1.00510 -0.99837 -0.99173 -0.53919 -0.53453 -0.53185 -0.53124 -0.52945 -0.52758 -0.52075 -0.43668 -0.42496 -0.41272 -0.39856 -0.39149 -0.38640 -0.36947 -0.32967 -0.32579 -0.32339 -0.32249 -0.32081 -0.31983 -0.31528 0.00732 0.03738 0.04707 0.06949 0.07650 0.08424 0.10672 0.11267 0.11711 0.12445 0.13177 0.14917 0.15008 0.15255 0.15910 0.16795 0.17477 0.17945 0.19256 0.19787 0.20312 0.21418 0.21608 0.22752 0.23177 0.23730 0.25284 0.25669 0.27006 0.27045 0.27478 0.28208 0.29308 0.29784 0.30265 0.33078 0.33643 0.35149 0.36185 0.37544 0.45820 0.46519 0.48888 0.50475 0.51136 0.52015 0.52849 0.54880 0.56339 0.58353 0.59103 0.61631 0.61894 0.63829 0.65158 0.65988 0.90628 0.93998 0.95041 0.96216 0.97712 0.98177 0.99615 1.00122 1.00836 1.01501 1.02233 1.04739 1.05225 1.06410 1.07277 1.09388 1.09721 1.09824 1.10996 1.12296 1.12430 1.21006 1.23884 1.24331 1.27237 1.27320 1.28903 1.29822 1.30332 1.30849 1.33051 1.33435 1.35546 1.37182 1.37611 1.38942 1.39698 1.42343 1.43104 1.44492 1.46335 1.55288 1.55743 1.59255 1.59715 1.60534 1.61454 1.63297 1.65569 1.68511 1.70789 1.75809 1.77367 1.78035 1.80545 1.81640 2.02056 2.02303 2.02906 2.03508 2.03799 2.05213 2.22703 2.27539 2.29004 2.30198 2.32187 2.34318 2.37517 2.42114 2.56301 2.56369 2.58263 2.58683 2.59121 2.59686 2.69426 2.70589 2.70961 2.72638 2.75246 2.77428 2.78675 2.81730 3.07135 3.07608 3.08161 3.09878 3.09982 3.10653 3.11920 3.12250 3.12808 3.13442 3.15906 3.16082 3.17918 3.18481 3.29298 3.29483 3.30536 3.31944 3.32770 3.33800 3.36400 3.65022 3.68060 3.69503 3.70719 3.71977 3.73911 3.74972 3.88441 3.89167 3.89907 3.91369 3.91576 3.92489 3.94397 4.98473 4.98967 4.99332 5.00286 5.00878 5.02466 5.03377 5.35583 5.38226 5.39432 5.40242 5.41214 5.43344 5.47996 5.64813 5.65627 5.65894 5.66261 5.67184 5.67359 5.74426 49.86513 49.87202 49.89224 49.89785 49.91550 49.91953 49.94858 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 -0.737057 0.419615 0.320570 0.321534 -0.748098 0.314153 -0.780436 0.453026 0.435902 0.332744 -0.766778 0.429007 -0.724939 0.310284 0.411607 -0.806160 0.408868 0.402460 -0.761347 0.446147 0.318896 -0.00000 -0.3562 -2.5338 1.5301 2.9813 -48.9951 -40.8671 -45.8381 -13.0455 -8.2594 -4.2461 -3.7617 4.3664 -0.6047 -13.0455 -8.2594 -4.2461 -8.0448 11.5139 0.0400 4.4617 -12.0849 22.6249 0.0773 -17.0378 4.3737 -30.7587 -1404.3164 -653.5162 -173.3363 -178.8900 -128.7960 -112.8854 0.0186 -8.5679 -33.6243 -323.7002 -256.3896 -134.0861 -8.5023 -9.1318 27.5186 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF135water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3585614 RMSD=6.935e-09 Dipole=-1.1078401,-0.12119,0.3657659 Quadrupole=6.4071789,-9.3895713,2.9823924,3.0551291,5.4340005,-6.5656173 PG=C01 [X(H14O7)] 0 -1.4060454968 -0.0676378482 -2.6750832639 0 -1.6064159978 -0.2461367782 -1.72965925 0 -2.1129382123 -0.498062099 -3.1713567266 0 3.0821290072 -0.3361933633 1.6359917492 0 -1.617883547 1.7540488993 1.4618284306 0 -1.5617077065 2.506964965 0.8605156848 0 -1.7210860076 -0.547544596 0.0293966872 0 -1.7195816965 0.2885336923 0.5581211975 0 -0.751557185 1.7336927374 1.9336191397 0 -2.4740339569 -1.0636268217 0.3425287559 0 2.4225414547 0.1596837874 1.1356765343 0 1.8688321362 -0.5242059455 0.6842033907 0 1.0164331153 -1.3712836519 -2.8985098736 0 1.6855402767 -0.7200512189 -3.1422624156 0 0.1635657863 -0.8801898507 -2.9090961739 0 0.8316921601 -1.6681339969 -0.1097518503 0 0.990860023 -1.603581335 -1.0747146578 0 -0.077624678 -1.3213534112 0.0031766201 0 0.7864392083 1.6280034719 2.767108456 0 1.3866436147 1.0716719376 2.2162098033 0 0.6712109281 1.1378667331 3.590398817 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 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.406,-.0676,-2.6751;-1.6064,-.2461,-1.7297;-2.1129,-.4981,-3.1714;3.0821,-.3362,1.636;-1.6179,1.754,1.4618;-1.5617,2.507,.8605;-1.7211,-.5475,.0294;-1.7196,.2885,.5581;-.7516,1.7337,1.9336;-2.474,-1.0636,.3425;2.4225,.1597,1.1357;1.8688,-.5242,.6842;1.0164,-1.3713,-2.8985;1.6855,-.7201,-3.1423;.1636,-.8802,-2.9091;.8317,-1.6681,-.1098;.9909,-1.6036,-1.0747;-.0776,-1.3214,.0032;.7864,1.628,2.7671;1.3866,1.0717,2.2162;.6712,1.1379,3.5904; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF135 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 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 35 365.3549245487 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) -0.0155573085 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982770 0.000000 0.965013 1.548716 0.000000 6.229061 5.772189 7.079938 0.000000 4.525202 3.766493 5.175277 5.146801 0.000000 4.376445 3.780288 5.058660 5.500012 0.965202 0.000000 2.764737 1.788372 3.225030 5.069190 2.712903 3.169572 0.000000 3.267839 2.352152 3.831771 4.960697 1.724750 2.244505 0.989231 0.000000 4.991321 4.250896 5.735405 4.366939 0.986672 1.551079 3.125715 2.217555 0.000000 3.352398 2.390610 3.577380 5.750926 3.150416 3.721529 0.965051 1.563335 3.650136 0.000000 5.406630 4.960578 6.289176 0.965021 4.355848 4.632460 4.346686 4.184179 3.631683 5.109014 0.000000 4.713606 4.240449 5.542610 1.553493 4.237019 4.581232 3.649223 3.681461 3.677715 4.389556 0.989003 0.000000 2.760039 3.084073 3.260357 5.089226 5.976611 5.984805 4.092089 4.710527 6.009670 4.773085 4.538244 3.778883 0.000000 3.194026 3.613450 3.805071 4.992947 6.183157 6.081158 4.657712 5.128834 6.142058 5.437267 4.429206 3.835856 0.964999 0.000000 1.782886 2.219444 2.323203 5.428791 5.405345 5.353444 3.506751 4.115064 5.578685 4.190900 4.748104 3.993302 0.984209 1.548037 0.000000 3.761646 3.254312 4.406057 3.144225 4.492396 4.909301 2.791372 3.283839 4.272525 3.390842 2.724484 1.736259 2.810591 3.289991 2.983886 0.000000 3.265801 3.002907 3.905335 3.650700 4.951088 5.211268 3.112704 3.686834 4.819075 3.782277 3.169329 2.242695 1.838707 2.353287 2.138379 0.980130 0.000000 3.241848 2.548728 3.859789 3.690619 3.736062 4.194467 1.816709 2.365528 3.676153 2.434001 3.118791 2.210868 3.101490 3.655694 2.955356 0.979728 1.543749 0.000000 6.107343 5.427622 6.942040 3.226095 2.738688 3.149835 4.302994 3.599159 1.752515 4.873822 2.737583 3.184662 6.414659 6.422025 6.236850 4.375259 5.024394 4.133356 0.000000 5.746467 5.124930 6.613396 2.278905 3.172052 3.548344 4.130617 3.607104 2.256110 4.793226 1.752815 2.264150 5.680268 5.657989 5.619114 3.636565 4.259555 3.573257 0.986529 0.000000 6.710030 5.950300 7.493269 3.435853 3.185976 3.783202 4.609168 3.953728 2.263669 5.028698 3.170120 3.555665 6.965698 7.057581 6.824492 4.646559 5.420424 4.413239 0.965048 1.550684 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.5568,-1.4144,-.6996;1.8121,-1.5189,-.0669;3.2719,-1.9558,-.3436;-1.7317,3.0349,.0838;-1.9015,-2.0929,-.3243;-1.694,-2.3025,-1.2433;.3818,-1.4794,1.006;-.4507,-1.736,.5374;-2.4204,-1.2545,-.3603;.4153,-2.0136,1.8091;-1.4169,2.2358,-.3562;-.6515,1.9232,.1866;3.0217,1.2936,-.4385;2.8784,1.7063,-1.2989;2.9241,.3272,-.5972;.6769,1.2943,1.1111;1.493,1.3965,.5781;.5376,.3252,1.146;-3.3081,.2566,-.3674;-2.6493,.9897,-.3272;-3.82,.3308,.4474; 1.3542527 0.7709726 0.5588164 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.30D-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 -535.358561447752 -535.358561447761 -0.000000000009 -535.358561448 2 5.335127637906e+02 -1.997038773026e+03 5.628186726864e+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 7.8766 157.41 0.0267 0.000 35 36 0.68780 -535.069102784 2 Singlet-A 7.9897 155.18 0.0070 0.000 34 36 0.65168 34 37 -0.14654 3 Singlet-A 8.0149 154.69 0.0080 0.000 29 36 -0.12827 31 36 -0.10978 32 36 0.54376 32 37 0.13478 33 36 -0.33969 4 Singlet-A 8.0572 153.88 0.0604 0.000 32 36 0.34958 33 36 0.54359 33 37 0.14603 34 36 0.12560 5 Singlet-A 8.0843 153.36 0.1082 0.000 30 36 0.10300 31 36 0.64686 31 37 -0.15328 34 38 0.11740 6 Singlet-A 8.1276 152.55 0.2099 0.000 30 36 0.64802 30 37 -0.13055 7 Singlet-A 8.2125 150.97 0.1383 0.000 29 36 0.66525 32 36 0.10394 32 37 0.10010 8 Singlet-A 8.8202 140.57 0.0158 0.000 33 36 0.16843 33 37 -0.15560 33 38 0.11889 35 37 0.62552 9 Singlet-A 8.9066 139.21 0.0148 0.000 34 36 0.20237 34 37 0.57302 34 38 0.22029 10 Singlet-A 8.9253 138.91 0.0071 0.000 33 36 -0.15363 33 37 0.51815 33 38 -0.15759 33 39 -0.12100 34 37 0.11806 35 37 0.26733 35 38 0.19390 11 Singlet-A 8.9734 138.17 0.0142 0.000 31 36 0.10811 32 36 -0.16659 32 37 0.62086 32 40 0.14817 12 Singlet-A 8.9860 137.97 0.0323 0.000 30 37 -0.13947 31 36 0.18021 31 37 0.51567 31 38 0.14284 32 36 0.10802 33 37 -0.10079 34 38 -0.16558 35 38 0.21341 13 Singlet-A 9.0429 137.11 0.0322 0.000 31 37 -0.15734 31 38 -0.10804 33 37 -0.14741 33 38 0.11383 34 38 0.19219 35 38 0.60287 14 Singlet-A 9.0927 136.36 0.0053 0.000 28 36 0.18924 30 36 0.15474 30 37 0.54957 30 39 0.11694 31 37 0.10936 31 38 -0.10779 33 37 -0.12819 34 37 0.11991 34 38 -0.15480 15 Singlet-A 9.1594 135.36 0.0078 0.000 28 36 0.14218 29 37 -0.12315 31 37 0.33171 31 38 -0.15981 34 37 -0.24912 34 38 0.45843 16 Singlet-A 9.2110 134.60 0.0138 0.000 29 37 0.56555 31 38 -0.11216 32 37 -0.13695 32 38 0.15408 33 37 0.12852 33 38 0.22000 17 Singlet-A 9.2302 134.32 0.0269 0.000 28 36 0.12200 29 37 -0.23317 30 37 -0.13740 30 38 -0.10196 31 38 -0.14972 32 38 -0.12416 33 37 0.22003 33 38 0.50858 18 Singlet-A 9.2560 133.95 0.0149 0.000 30 37 0.23189 30 38 0.24368 31 38 0.44236 32 38 -0.11816 33 37 0.11561 33 38 0.19598 34 37 0.10407 34 38 0.21721 19 Singlet-A 9.2761 133.66 0.0138 0.000 29 37 -0.18903 29 38 -0.24054 29 39 -0.10488 30 38 0.11836 32 38 0.54908 32 39 0.13412 33 38 0.10003 20 Singlet-A 9.3367 132.79 0.0142 0.000 28 36 0.38765 29 37 0.15025 29 38 -0.26977 30 37 -0.12265 30 38 0.40705 32 38 -0.14656 PT1333.100S Mon Apr 24 20:24:09 2023 -19.12883 -19.12401 -19.12381 -19.12260 -19.12149 -19.12117 -19.11241 -1.02598 -1.01818 -1.01499 -1.00897 -1.00510 -0.99837 -0.99173 -0.53919 -0.53453 -0.53185 -0.53124 -0.52945 -0.52758 -0.52075 -0.43668 -0.42496 -0.41272 -0.39856 -0.39149 -0.38640 -0.36947 -0.32967 -0.32579 -0.32339 -0.32249 -0.32081 -0.31983 -0.31528 0.00732 0.03738 0.04707 0.06949 0.07650 0.08424 0.10672 0.11267 0.11711 0.12445 0.13177 0.14917 0.15008 0.15255 0.15910 0.16795 0.17477 0.17945 0.19256 0.19787 0.20312 0.21418 0.21608 0.22752 0.23177 0.23730 0.25284 0.25669 0.27006 0.27045 0.27478 0.28208 0.29308 0.29784 0.30265 0.33078 0.33643 0.35149 0.36185 0.37544 0.45820 0.46519 0.48888 0.50475 0.51136 0.52015 0.52849 0.54880 0.56339 0.58353 0.59103 0.61631 0.61894 0.63829 0.65158 0.65988 0.90628 0.93998 0.95041 0.96216 0.97712 0.98177 0.99615 1.00122 1.00836 1.01501 1.02233 1.04739 1.05225 1.06410 1.07277 1.09388 1.09721 1.09824 1.10996 1.12296 1.12430 1.21006 1.23884 1.24331 1.27237 1.27320 1.28903 1.29822 1.30332 1.30849 1.33051 1.33435 1.35546 1.37182 1.37611 1.38942 1.39698 1.42343 1.43104 1.44492 1.46335 1.55288 1.55743 1.59255 1.59715 1.60534 1.61454 1.63297 1.65569 1.68511 1.70789 1.75809 1.77367 1.78035 1.80545 1.81640 2.02056 2.02303 2.02906 2.03508 2.03799 2.05213 2.22703 2.27539 2.29004 2.30198 2.32187 2.34318 2.37517 2.42114 2.56301 2.56369 2.58263 2.58683 2.59121 2.59686 2.69426 2.70589 2.70961 2.72638 2.75246 2.77428 2.78675 2.81730 3.07135 3.07608 3.08161 3.09878 3.09982 3.10653 3.11920 3.12250 3.12808 3.13442 3.15906 3.16082 3.17918 3.18481 3.29298 3.29483 3.30536 3.31944 3.32770 3.33800 3.36400 3.65022 3.68060 3.69503 3.70719 3.71977 3.73911 3.74972 3.88441 3.89167 3.89907 3.91369 3.91576 3.92489 3.94397 4.98473 4.98967 4.99332 5.00286 5.00878 5.02466 5.03377 5.35583 5.38226 5.39432 5.40242 5.41214 5.43344 5.47996 5.64813 5.65627 5.65894 5.66261 5.67184 5.67359 5.74426 49.86513 49.87202 49.89224 49.89785 49.91550 49.91953 49.94858 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 -0.737057 0.419615 0.320570 0.321534 -0.748098 0.314153 -0.780436 0.453026 0.435902 0.332744 -0.766778 0.429007 -0.724939 0.310284 0.411607 -0.806160 0.408868 0.402460 -0.761347 0.446147 0.318896 -0.00000 -0.3562 -2.5338 1.5301 2.9813 -48.9951 -40.8671 -45.8381 -13.0455 -8.2594 -4.2461 -3.7617 4.3664 -0.6047 -13.0455 -8.2594 -4.2461 -8.0448 11.5139 0.0400 4.4617 -12.0849 22.6249 0.0773 -17.0378 4.3737 -30.7587 -1404.3164 -653.5162 -173.3363 -178.8900 -128.7960 -112.8854 0.0186 -8.5679 -33.6243 -323.7002 -256.3896 -134.0861 -8.5023 -9.1318 27.5186 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF135 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3585614 RMSD=6.935e-09 PG=C01 [X(H14O7)] 0 -1.4060454968 -0.0676378482 -2.6750832639 0 -1.6064159978 -0.2461367782 -1.72965925 0 -2.1129382123 -0.498062099 -3.1713567266 0 3.0821290072 -0.3361933633 1.6359917492 0 -1.617883547 1.7540488993 1.4618284306 0 -1.5617077065 2.506964965 0.8605156848 0 -1.7210860076 -0.547544596 0.0293966872 0 -1.7195816965 0.2885336923 0.5581211975 0 -0.751557185 1.7336927374 1.9336191397 0 -2.4740339569 -1.0636268217 0.3425287559 0 2.4225414547 0.1596837874 1.1356765343 0 1.8688321362 -0.5242059455 0.6842033907 0 1.0164331153 -1.3712836519 -2.8985098736 0 1.6855402767 -0.7200512189 -3.1422624156 0 0.1635657863 -0.8801898507 -2.9090961739 0 0.8316921601 -1.6681339969 -0.1097518503 0 0.990860023 -1.603581335 -1.0747146578 0 -0.077624678 -1.3213534112 0.0031766201 0 0.7864392083 1.6280034719 2.767108456 0 1.3866436147 1.0716719376 2.2162098033 0 0.6712109281 1.1378667331 3.590398817 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 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.406,-.0676,-2.6751;-1.6064,-.2461,-1.7297;-2.1129,-.4981,-3.1714;3.0821,-.3362,1.636;-1.6179,1.754,1.4618;-1.5617,2.507,.8605;-1.7211,-.5475,.0294;-1.7196,.2885,.5581;-.7516,1.7337,1.9336;-2.474,-1.0636,.3425;2.4225,.1597,1.1357;1.8688,-.5242,.6842;1.0164,-1.3713,-2.8985;1.6855,-.7201,-3.1423;.1636,-.8802,-2.9091;.8317,-1.6681,-.1098;.9909,-1.6036,-1.0747;-.0776,-1.3214,.0032;.7864,1.628,2.7671;1.3866,1.0717,2.2162;.6712,1.1379,3.5904; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF135 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 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 35 365.3549245487 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) -0.0155573085 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982770 0.000000 0.965013 1.548716 0.000000 6.229061 5.772189 7.079938 0.000000 4.525202 3.766493 5.175277 5.146801 0.000000 4.376445 3.780288 5.058660 5.500012 0.965202 0.000000 2.764737 1.788372 3.225030 5.069190 2.712903 3.169572 0.000000 3.267839 2.352152 3.831771 4.960697 1.724750 2.244505 0.989231 0.000000 4.991321 4.250896 5.735405 4.366939 0.986672 1.551079 3.125715 2.217555 0.000000 3.352398 2.390610 3.577380 5.750926 3.150416 3.721529 0.965051 1.563335 3.650136 0.000000 5.406630 4.960578 6.289176 0.965021 4.355848 4.632460 4.346686 4.184179 3.631683 5.109014 0.000000 4.713606 4.240449 5.542610 1.553493 4.237019 4.581232 3.649223 3.681461 3.677715 4.389556 0.989003 0.000000 2.760039 3.084073 3.260357 5.089226 5.976611 5.984805 4.092089 4.710527 6.009670 4.773085 4.538244 3.778883 0.000000 3.194026 3.613450 3.805071 4.992947 6.183157 6.081158 4.657712 5.128834 6.142058 5.437267 4.429206 3.835856 0.964999 0.000000 1.782886 2.219444 2.323203 5.428791 5.405345 5.353444 3.506751 4.115064 5.578685 4.190900 4.748104 3.993302 0.984209 1.548037 0.000000 3.761646 3.254312 4.406057 3.144225 4.492396 4.909301 2.791372 3.283839 4.272525 3.390842 2.724484 1.736259 2.810591 3.289991 2.983886 0.000000 3.265801 3.002907 3.905335 3.650700 4.951088 5.211268 3.112704 3.686834 4.819075 3.782277 3.169329 2.242695 1.838707 2.353287 2.138379 0.980130 0.000000 3.241848 2.548728 3.859789 3.690619 3.736062 4.194467 1.816709 2.365528 3.676153 2.434001 3.118791 2.210868 3.101490 3.655694 2.955356 0.979728 1.543749 0.000000 6.107343 5.427622 6.942040 3.226095 2.738688 3.149835 4.302994 3.599159 1.752515 4.873822 2.737583 3.184662 6.414659 6.422025 6.236850 4.375259 5.024394 4.133356 0.000000 5.746467 5.124930 6.613396 2.278905 3.172052 3.548344 4.130617 3.607104 2.256110 4.793226 1.752815 2.264150 5.680268 5.657989 5.619114 3.636565 4.259555 3.573257 0.986529 0.000000 6.710030 5.950300 7.493269 3.435853 3.185976 3.783202 4.609168 3.953728 2.263669 5.028698 3.170120 3.555665 6.965698 7.057581 6.824492 4.646559 5.420424 4.413239 0.965048 1.550684 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.5568,-1.4144,-.6996;1.8121,-1.5189,-.0669;3.2719,-1.9558,-.3436;-1.7317,3.0349,.0838;-1.9015,-2.0929,-.3243;-1.694,-2.3025,-1.2433;.3818,-1.4794,1.006;-.4507,-1.736,.5374;-2.4204,-1.2545,-.3603;.4153,-2.0136,1.8091;-1.4169,2.2358,-.3562;-.6515,1.9232,.1866;3.0217,1.2936,-.4385;2.8784,1.7063,-1.2989;2.9241,.3272,-.5972;.6769,1.2943,1.1111;1.493,1.3965,.5781;.5376,.3252,1.146;-3.3081,.2566,-.3674;-2.6493,.9897,-.3272;-3.82,.3308,.4474; 1.3542527 0.7709726 0.5588164 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.76D-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 -535.364051608242 -535.377316637887 -0.013265029645 -535.377375060933 -0.000058423046 -535.377386425081 -0.000011364148 -535.377392982884 -0.000006557803 -535.377393028134 -0.000000045250 -535.377393035486 -0.000000007352 -535.377393035784 -0.000000000298 -535.377393036 8 5.334675591647e+02 -1.997147937630e+03 5.629542103283e+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. PT444.200S Mon Apr 24 20:25:05 2023 -19.12858 -19.12387 -19.12359 -19.12239 -19.12129 -19.12096 -19.11235 -1.02513 -1.01719 -1.01403 -1.00801 -1.00403 -0.99733 -0.99072 -0.53825 -0.53347 -0.53077 -0.53016 -0.52836 -0.52645 -0.51977 -0.43670 -0.42506 -0.41293 -0.39870 -0.39172 -0.38674 -0.36977 -0.32999 -0.32602 -0.32366 -0.32275 -0.32105 -0.32015 -0.31557 0.00606 0.03609 0.04545 0.06770 0.07468 0.08244 0.10492 0.11126 0.11634 0.12371 0.13080 0.14788 0.14869 0.15120 0.15720 0.16682 0.17297 0.17796 0.19059 0.19622 0.20091 0.21045 0.21413 0.22442 0.22898 0.23388 0.25086 0.25349 0.26334 0.26688 0.27265 0.27761 0.29039 0.29480 0.30018 0.32184 0.32628 0.34199 0.35084 0.35879 0.43505 0.44962 0.47081 0.48250 0.49219 0.49818 0.50823 0.51645 0.52261 0.52748 0.54568 0.55558 0.55787 0.57030 0.58310 0.58619 0.61206 0.62011 0.63074 0.64521 0.66174 0.67728 0.68767 0.71828 0.72553 0.73351 0.73905 0.76468 0.77269 0.78325 0.79411 0.80314 0.81763 0.82864 0.83548 0.84302 0.84708 0.85504 0.86402 0.86715 0.88101 0.89895 0.91029 0.91212 0.92849 0.93179 0.94205 0.96533 0.97051 0.97989 1.00014 1.00857 1.01717 1.03002 1.03735 1.04334 1.04820 1.05820 1.06143 1.07601 1.09082 1.09489 1.09942 1.10279 1.11770 1.12876 1.13346 1.14694 1.16523 1.17548 1.18252 1.19342 1.20030 1.21693 1.24103 1.24843 1.27143 1.27263 1.29104 1.29276 1.30773 1.32647 1.34437 1.35154 1.36517 1.39897 1.41880 1.42448 1.48084 1.48713 1.51228 1.52403 1.54886 1.55375 1.56481 1.57818 1.57996 1.58786 1.60523 1.61933 1.63456 1.63771 1.65472 1.70962 1.71985 1.78037 1.80118 1.83382 1.86206 1.88136 1.90079 1.96151 2.06595 2.10991 2.15923 2.20853 2.21859 2.23230 2.25244 2.25761 2.38596 2.66509 2.69998 2.70661 2.72902 2.74220 2.75147 2.77120 2.78384 2.79008 2.81189 2.84206 2.85483 2.87837 2.93753 3.04771 3.08954 3.11757 3.12584 3.14052 3.15396 3.16053 3.19003 3.20737 3.22097 3.25786 3.26746 3.28964 3.29768 3.30195 3.31733 3.35588 3.36050 3.37935 3.39676 3.40398 3.41554 3.43615 3.44236 3.46071 3.46773 3.48095 3.48974 3.50278 3.52113 3.53315 3.57029 3.58771 3.59302 3.62564 3.76742 3.77985 3.79127 3.80213 3.81226 3.84963 3.96524 4.00594 4.00859 4.02351 4.02463 4.03555 4.04323 4.12339 4.14808 4.15762 4.18009 4.20876 4.22814 4.25368 4.28093 4.28936 4.30002 4.31805 4.32941 4.33676 4.34497 4.37192 4.62192 4.62778 4.63648 4.64823 4.65255 4.66514 4.76167 4.82266 4.83170 4.84578 4.85326 4.86047 4.87656 4.90148 5.01576 5.04969 5.05424 5.06777 5.08996 5.09885 5.13322 5.13584 5.14165 5.14901 5.16243 5.18074 5.21543 5.25948 5.26974 5.27553 5.28288 5.28923 5.29066 5.31845 5.33382 5.36557 5.37318 5.37715 5.39532 5.40063 5.41828 5.43082 5.43660 5.45313 5.45817 5.46626 5.47691 5.48949 5.56413 5.57465 5.57783 5.57966 5.58381 5.58663 5.59121 5.60567 5.61969 5.65234 5.67959 5.69033 5.70583 5.71233 5.73769 5.77565 5.77967 5.80191 5.83077 5.89505 5.92970 5.94248 6.91321 6.93091 6.95003 6.97172 6.97917 6.98821 6.99504 7.00712 7.01226 7.02530 7.05411 7.07523 7.07862 7.14065 14.35905 14.37411 14.38446 14.38838 14.39025 14.39217 14.39543 14.39633 14.39784 14.40165 14.41105 14.41610 14.42339 14.43371 14.44330 14.44408 14.45036 14.45668 14.45815 14.46973 14.49228 14.66088 14.66277 14.66639 14.66716 14.67603 14.68101 14.68613 15.05545 15.05798 15.06108 15.06390 15.06644 15.07035 15.08254 49.99936 50.00456 50.00858 50.01035 50.01258 50.03331 50.07797 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 -0.800478 0.497215 0.297698 0.301077 -0.797803 0.292198 -0.796483 0.512023 0.502848 0.293883 -0.821928 0.512268 -0.778547 0.285141 0.493946 -0.907939 0.452414 0.462788 -0.806316 0.508158 0.297838 -0.00000 -0.3631 -2.4715 1.4598 2.8933 -48.3834 -40.4881 -45.3565 -12.4128 -7.8764 -4.1373 -3.6407 4.2545 -0.6138 -12.4128 -7.8764 -4.1373 -7.8264 11.3386 -0.0093 4.4390 -11.6637 21.8453 -0.0493 -16.5907 4.4469 -29.4091 -1390.9453 -650.8144 -171.2440 -171.4567 -123.4124 -107.9145 -0.2329 -8.0781 -32.6841 -320.5592 -254.5368 -132.3708 -7.8644 -8.9022 26.3839 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF135 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.377393 RMSD=7.897e-09 Dipole=-1.0759355,-0.1047237,0.3565354 Quadrupole=6.1999946,-9.0041321,2.8041374,2.9216037,5.1386843,-6.2498361 PG=C01 [X(H14O7)] 0 -1.4060454968 -0.0676378482 -2.6750832639 0 -1.6064159978 -0.2461367782 -1.72965925 0 -2.1129382123 -0.498062099 -3.1713567266 0 3.0821290072 -0.3361933633 1.6359917492 0 -1.617883547 1.7540488993 1.4618284306 0 -1.5617077065 2.506964965 0.8605156848 0 -1.7210860076 -0.547544596 0.0293966872 0 -1.7195816965 0.2885336923 0.5581211975 0 -0.751557185 1.7336927374 1.9336191397 0 -2.4740339569 -1.0636268217 0.3425287559 0 2.4225414547 0.1596837874 1.1356765343 0 1.8688321362 -0.5242059455 0.6842033907 0 1.0164331153 -1.3712836519 -2.8985098736 0 1.6855402767 -0.7200512189 -3.1422624156 0 0.1635657863 -0.8801898507 -2.9090961739 0 0.8316921601 -1.6681339969 -0.1097518503 0 0.990860023 -1.603581335 -1.0747146578 0 -0.077624678 -1.3213534112 0.0031766201 0 0.7864392083 1.6280034719 2.767108456 0 1.3866436147 1.0716719376 2.2162098033 0 0.6712109281 1.1378667331 3.590398817