Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF76 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:.0518,1.7244,-2.0296;-.6496,2.3375,-2.2687;.1509,1.8273,-1.0586;2.9871,.3136,.4459;-1.804,.546,1.5059;-1.64,-.3185,1.0433;-1.2823,-1.7098,.2038;-.3592,-1.9213,.4627;-2.5468,.9367,1.035;-1.211,-1.3832,-.7192;2.4227,.2201,1.2192;1.6852,.8475,1.0604;-1.0233,-.7496,-2.3558;-.306,-1.2837,-2.7093;-.6308,.1463,-2.2434;1.3122,-2.242,.929;1.7188,-1.3525,1.0401;1.2478,-2.5906,1.8227;.3223,1.8664,.6721;-.4909,1.4117,1.0234;.3291,2.7456,1.0642; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071490/Gau-24287.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071490/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF7 #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/ CONF76 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 3 4 5 5 5 6 7 7 8 10 11 11 12 13 13 16 16 19 19 2 3 15 19 11 6 9 20 7 8 10 16 13 12 17 19 14 15 17 18 20 21 0.9618 0.9815 1.7327 1.7396 0.962 0.9941 0.9624 1.6451 1.6639 0.9818 0.9817 1.7646 1.765 0.9811 1.7323 1.7455 0.9616 0.9845 0.9843 0.9614 0.9958 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 8 4 4 12 10 10 14 8 8 17 3 3 3 12 12 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 15 15 9 20 20 8 10 10 12 17 17 14 15 15 17 18 18 12 20 21 20 21 21 104.6426 105.2285 104.9088 104.6388 100.9222 105.0099 104.4314 102.2301 104.5589 104.4056 104.0915 104.9713 102.7579 105.2558 104.4821 104.8816 104.3683 104.5033 106.5666 105.0865 115.2443 107.0148 115.9104 106.2099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 1 11 5 1 5 7 7 11 1 11 5 3 6 8 10 12 15 17 20 3 6 8 10 12 15 17 20 19 7 16 13 19 13 16 19 19 7 16 13 19 13 16 19 7 1 1 4 7 5 2 13 7 1 1 4 7 5 2 13 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.5915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.135 178.3544 177.5288 175.8876 179.4159 179.2979 175.1374 178.2434 178.5767 178.8898 180.6795 182.9207 179.9112 179.9186 182.2509 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 2 2 3 3 2 2 2 15 15 15 9 9 20 20 6 6 6 9 9 9 6 6 8 8 6 6 10 10 4 4 12 12 4 4 4 17 17 17 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 7 7 11 11 11 11 11 11 11 11 11 11 13 13 13 13 19 19 19 19 19 19 7 7 7 7 19 19 19 19 19 19 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 19 19 10 14 10 14 12 20 21 12 20 21 8 10 8 10 3 12 21 3 12 21 14 15 14 15 17 18 17 18 8 18 8 18 3 20 21 3 20 21 -109.6951 142.4513 0.3153 -107.5383 -175.4276 71.9995 -44.8571 74.4322 -38.1406 -154.9973 159.8264 51.6497 51.7597 -56.417 58.6482 -52.8904 -178.284 -49.31 -160.8486 73.7578 143.3098 34.5039 35.2649 -73.5411 -34.1427 75.3016 72.3941 -178.1616 -106.3857 144.103 2.9406 -106.5707 31.4566 142.6371 -98.4561 -76.5267 34.6538 153.5607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 381.7811430578 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= 2.46D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 35 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00074 0.00183 0.00299 0.00420 0.00498 0.00546 0.00600 0.00975 0.01153 0.01325 0.01437 0.01555 0.01581 0.01700 0.01827 0.02406 0.02875 0.03646 0.03846 0.04188 0.04564 0.04762 0.05032 0.05263 0.05702 0.06192 0.06286 0.06568 0.06739 0.06880 0.07301 0.07668 0.07780 0.07932 0.08225 0.08495 0.08714 0.09362 0.10222 0.10615 0.12471 0.14302 0.45379 0.46683 0.48525 0.48874 0.49282 0.49876 0.50833 0.51048 0.54624 0.54992 0.55135 0.55183 0.55229 0.55444 -4.06822616e-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 1.82383 1.85811 3.34031 3.34499 1.82394 1.87115 1.82374 3.25619 3.27716 1.85559 1.85584 3.40920 3.40183 1.85791 3.34296 3.34934 1.82366 1.86139 1.86153 1.82363 1.87114 1.82392 1.83564 1.91477 1.85761 1.83881 1.76526 1.92867 1.79840 1.82693 1.83253 1.83359 1.90482 1.85668 1.89471 1.85451 1.83582 1.81602 1.91427 1.83580 1.66285 1.90177 2.06091 1.93204 2.04051 1.85923 3.05152 3.09363 3.10802 3.13625 3.07614 3.09039 3.08626 3.03299 3.07179 3.05759 3.11270 3.18463 3.13442 3.13163 3.13025 3.22443 -2.07624 2.19970 -0.10788 -2.11513 -2.89159 1.41668 -0.72576 1.35721 -0.61771 -2.76014 3.01981 1.11959 1.01551 -0.88472 0.89405 -0.86878 -3.11894 -1.03141 -2.79425 1.23879 2.62690 0.65930 0.74561 -1.22199 -0.81009 1.14003 1.08774 3.03785 -1.66278 2.60866 0.29662 -1.71512 0.42828 2.38674 -1.76577 -1.57796 0.38050 2.51117 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00022 -0.00006 -0.00001 -0.00000 0.00015 0.00001 0.00000 -0.00001 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00003 -0.00009 0.00004 0.00021 -0.00011 0.00004 0.00001 0.00001 -0.00000 -0.00011 -0.00001 -0.00004 -0.00001 0.00001 -0.00005 -0.00009 0.00001 -0.00037 -0.00002 0.00011 0.00020 0.00006 0.00001 0.00009 -0.00016 -0.00012 0.00005 -0.00004 0.00004 0.00002 -0.00008 -0.00001 -0.00007 0.00000 0.00013 0.00007 -0.00005 -0.00001 0.00001 -0.00015 -0.00013 -0.00019 -0.00017 0.00015 0.00007 -0.00002 0.00014 0.00006 -0.00003 -0.00009 -0.00010 -0.00004 -0.00005 0.00002 0.00039 0.00015 -0.00008 0.00029 0.00005 0.00018 0.00017 0.00013 0.00012 -0.00032 -0.00038 -0.00031 -0.00037 0.00061 0.00073 0.00055 0.00068 -0.00058 -0.00072 -0.00047 -0.00042 -0.00056 -0.00031 -0.00000 -0.00001 0.00005 0.00017 0.00001 -0.00001 0.00000 -0.00018 0.00004 -0.00002 -0.00000 0.00015 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00002 0.00009 -0.00007 -0.00004 0.00013 0.00005 0.00002 0.00005 0.00000 -0.00008 0.00002 -0.00003 0.00012 -0.00014 -0.00005 -0.00003 0.00008 -0.00004 0.00026 -0.00013 -0.00014 0.00001 -0.00001 0.00001 0.00008 -0.00014 0.00008 0.00002 -0.00011 0.00019 0.00009 -0.00002 -0.00013 -0.00010 -0.00011 -0.00000 0.00019 0.00016 0.00001 -0.00002 -0.00006 -0.00008 0.00002 0.00000 0.00017 0.00008 0.00025 0.00004 -0.00004 0.00012 -0.00001 -0.00001 -0.00007 -0.00007 0.00010 -0.00014 -0.00017 0.00008 -0.00017 -0.00019 -0.00022 -0.00016 -0.00027 -0.00021 -0.00009 -0.00013 -0.00002 -0.00006 0.00028 0.00022 0.00019 0.00013 0.00004 -0.00002 0.00005 0.00013 0.00007 0.00014 -0.00000 -0.00002 0.00004 0.00019 0.00001 -0.00001 0.00000 -0.00040 -0.00002 -0.00003 -0.00000 0.00029 -0.00000 0.00002 -0.00003 -0.00008 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00000 0.00002 0.00012 -0.00016 -0.00001 0.00034 -0.00006 0.00007 0.00006 0.00001 -0.00009 -0.00010 -0.00004 0.00009 -0.00015 -0.00004 -0.00009 -0.00001 -0.00003 -0.00011 -0.00014 -0.00003 0.00021 0.00004 0.00002 0.00017 -0.00030 -0.00004 0.00007 -0.00014 0.00023 0.00011 -0.00010 -0.00013 -0.00016 -0.00010 0.00013 0.00026 0.00011 0.00001 -0.00001 -0.00021 -0.00021 -0.00016 -0.00016 0.00031 0.00015 0.00023 0.00018 0.00002 0.00010 -0.00010 -0.00011 -0.00011 -0.00012 0.00012 0.00025 -0.00002 -0.00000 0.00012 -0.00014 -0.00004 0.00002 -0.00014 -0.00008 -0.00041 -0.00051 -0.00033 -0.00043 0.00089 0.00095 0.00075 0.00081 -0.00055 -0.00074 -0.00042 -0.00030 -0.00049 -0.00017 1.82383 1.85810 3.34035 3.34518 1.82395 1.87114 1.82374 3.25579 3.27714 1.85556 1.85583 3.40949 3.40182 1.85793 3.34293 3.34926 1.82366 1.86139 1.86154 1.82363 1.87117 1.82391 1.83566 1.91489 1.85745 1.83880 1.76560 1.92862 1.79847 1.82699 1.83254 1.83350 1.90472 1.85665 1.89480 1.85436 1.83579 1.81593 1.91425 1.83577 1.66273 1.90163 2.06088 1.93226 2.04056 1.85925 3.05169 3.09333 3.10798 3.13632 3.07600 3.09062 3.08637 3.03289 3.07166 3.05742 3.11260 3.18476 3.13468 3.13173 3.13026 3.22443 -2.07645 2.19948 -0.10804 -2.11529 -2.89128 1.41683 -0.72553 1.35739 -0.61769 -2.76004 3.01972 1.11948 1.01539 -0.88484 0.89417 -0.86854 -3.11895 -1.03141 -2.79412 1.23865 2.62686 0.65932 0.74547 -1.22207 -0.81049 1.13952 1.08741 3.03742 -1.66190 2.60961 0.29737 -1.71431 0.42773 2.38600 -1.76619 -1.57826 0.38001 2.51100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001508 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.953035e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 5 5 5 6 7 7 8 10 11 11 12 13 13 16 16 19 19 2 3 15 19 11 6 9 20 7 8 10 16 13 12 17 19 14 15 17 18 20 21 0.9651 0.9833 1.7676 1.7701 0.9652 0.9902 0.9651 1.7231 1.7342 0.9819 0.9821 1.8041 1.8002 0.9832 1.769 1.7724 0.965 0.985 0.9851 0.965 0.9902 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 8 4 4 12 10 10 14 8 8 17 3 3 3 12 12 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 15 15 9 20 20 8 10 10 12 17 17 14 15 15 17 18 18 12 20 21 20 21 21 105.1742 109.7083 106.4335 105.3558 101.1419 110.5049 103.0407 104.6754 104.9963 105.0569 109.1382 106.3801 108.5588 106.2555 105.185 104.0503 109.6794 105.1838 95.274 108.9635 118.0816 110.6979 116.9127 106.5258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 11 1 11 5 1 5 7 7 11 1 11 3 6 8 10 12 15 17 20 3 6 8 10 12 15 17 19 7 16 13 19 13 16 19 19 7 16 13 19 13 16 7 1 1 4 7 5 2 13 7 1 1 4 7 5 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.252 178.0766 179.6941 176.2498 177.0663 176.8297 173.7777 176.0008 175.1867 178.3446 182.4656 179.5891 179.429 179.3504 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 2 2 3 3 2 2 2 15 15 15 9 9 20 20 6 6 6 9 9 9 6 6 8 8 6 6 10 10 4 4 12 12 4 4 4 17 17 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 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 19 19 19 19 19 19 7 7 7 7 19 19 19 19 19 19 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 19 10 14 10 14 12 20 21 12 20 21 8 10 8 10 3 12 21 3 12 21 14 15 14 15 17 18 17 18 8 18 8 18 3 20 21 3 20 -118.9598 126.0333 -6.181 -121.1879 -165.6761 81.1695 -41.5828 77.7623 -35.3921 -158.1445 173.0226 64.1476 58.1842 -50.6908 51.2255 -49.7777 -178.7019 -59.0953 -160.0985 70.9773 150.5102 37.7754 42.7202 -70.0146 -46.4145 65.3189 62.3229 174.0562 -95.2704 149.4653 16.9953 -98.269 24.5384 136.75 -101.1714 -90.4107 21.801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0168138021 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:.0518,1.7244,-2.0296;-.6496,2.3375,-2.2687;.1509,1.8273,-1.0586;2.9871,.3136,.4459;-1.804,.546,1.5059;-1.64,-.3185,1.0433;-1.2823,-1.7098,.2038;-.3592,-1.9213,.4627;-2.5468,.9367,1.035;-1.211,-1.3831,-.7192;2.4227,.2201,1.2192;1.6852,.8475,1.0604;-1.0233,-.7496,-2.3558;-.306,-1.2837,-2.7093;-.6308,.1463,-2.2434;1.3122,-2.242,.929;1.7188,-1.3525,1.0401;1.2478,-2.5906,1.8227;.3223,1.8664,.6721;-.4909,1.4117,1.0234;.3292,2.7456,1.0642; 0.000000 0.961771 0.000000 0.981495 1.538047 0.000000 4.090818 4.969016 3.549478 0.000000 4.163219 4.334715 3.469837 4.912480 0.000000 4.059405 4.359484 3.497107 4.708145 0.994091 0.000000 4.308306 4.784781 4.019735 4.730791 2.656335 1.663852 0.000000 4.435268 5.067772 4.077510 4.024002 3.043562 2.132260 0.981784 0.000000 4.094555 4.059121 3.529044 5.600021 0.962392 1.548541 3.048562 3.644372 0.000000 3.601226 4.069341 3.503839 4.675569 3.004064 2.103370 0.981698 1.553122 3.200530 0.000000 4.294075 5.107643 3.596150 0.961976 4.248901 4.101986 4.299107 3.591191 5.024308 4.419503 0.000000 3.603557 4.330697 2.793635 1.535440 3.530445 3.523749 4.009897 3.493236 4.233108 4.065845 0.981107 0.000000 2.717150 3.110871 3.114774 5.006323 4.147397 3.481458 2.746029 3.123767 4.081975 1.764962 5.059251 4.642987 0.000000 3.104664 3.664097 3.551347 4.832353 4.833196 4.098003 3.101749 3.235890 4.896066 2.188465 5.014079 4.766342 0.961611 0.000000 1.732679 2.191489 2.200133 4.511032 3.948806 3.469432 3.139724 3.416320 3.878625 2.235793 4.617223 4.095201 0.984504 1.538651 0.000000 5.106370 5.920015 4.675307 3.093547 4.220978 3.525401 2.746016 1.764604 5.000782 3.133867 2.716553 3.114697 4.297916 4.095683 4.420776 0.000000 4.655078 5.493095 4.119946 2.176616 4.028858 3.514371 3.135853 2.230441 4.841132 3.417620 1.732285 2.200339 4.406222 4.261780 4.306750 0.984315 0.000000 5.906847 6.680339 5.387314 3.654497 4.387785 3.756269 3.130235 2.209119 5.240443 3.737057 3.105621 3.548642 5.099773 4.966084 5.249093 0.961438 1.538585 0.000000 2.718934 3.132865 1.739576 3.092540 2.638133 2.960097 3.947525 3.854194 3.037772 3.853116 2.724201 1.745488 4.221647 4.663915 3.516698 4.233830 3.528086 4.695309 0.000000 3.116637 3.423520 2.217975 3.692742 1.645063 2.077057 3.322848 3.382353 2.110091 3.371403 3.153945 2.248447 4.046443 4.607893 3.506090 4.075520 3.538960 4.436303 0.995777 0.000000 3.269755 3.497517 2.319725 3.655360 3.095687 3.642282 4.815255 4.755499 3.397662 4.753821 3.284010 2.332772 5.073607 5.556782 4.314816 5.085341 4.327372 5.467567 0.962633 1.566338 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:-2.2409,1.0472,-1.0467;-3.0703,1.1909,-.5814;-1.553,1.4011,-.4426;1.7221,1.7676,-1.761;-.1708,-.0254,2.4025;-.0005,-.7932,1.7945;.256,-2.0067,.6854;1.0261,-1.6991,.1599;-1.08,-.1437,2.6949;-.5116,-1.903,.0824;2.0133,1.5998,-.8597;1.2148,1.757,-.3118;-1.8661,-1.6438,-1.0192;-1.4834,-1.8466,-1.8777;-2.0041,-.6692,-1.0352;2.3893,-1.0895,-.7803;2.2607,-.114,-.8087;3.1503,-1.2155,-.2065;-.2614,1.906,.6076;-.2278,1.2176,1.3264;-.3981,2.7499,1.05; 1.1023646 0.9730131 0.8285722 -19.12811 -19.12333 -19.12328 -19.12121 -19.12042 -19.12032 -19.10840 -1.03013 -1.01920 -1.01639 -1.01447 -1.00381 -0.99847 -0.98872 -0.54252 -0.53282 -0.53167 -0.52950 -0.52892 -0.52822 -0.52220 -0.43456 -0.42768 -0.42046 -0.39800 -0.39126 -0.38942 -0.37423 -0.32896 -0.32493 -0.32368 -0.32171 -0.32049 -0.31909 -0.31145 0.00593 0.04593 0.05064 0.05616 0.08237 0.08832 0.10975 0.11349 0.11716 0.13630 0.13870 0.14462 0.14785 0.15695 0.15991 0.17220 0.17739 0.18213 0.19061 0.20753 0.21580 0.21774 0.22541 0.22896 0.23220 0.24370 0.25294 0.26397 0.27482 0.27607 0.28849 0.29172 0.29530 0.31080 0.31379 0.34397 0.37643 0.38202 0.39805 0.41909 0.45310 0.46580 0.49101 0.50869 0.51576 0.52590 0.54887 0.55715 0.57382 0.58026 0.61966 0.62778 0.63715 0.64624 0.65243 0.67907 0.93410 0.93808 0.95277 0.96683 0.97393 0.99139 0.99821 1.01266 1.01400 1.01965 1.03874 1.05138 1.06743 1.07561 1.08702 1.09497 1.10985 1.11566 1.12333 1.13268 1.15809 1.17898 1.23135 1.23444 1.26833 1.28164 1.29541 1.30223 1.31387 1.32030 1.33813 1.34848 1.36060 1.40193 1.40439 1.41717 1.43620 1.44351 1.44675 1.46416 1.49075 1.52753 1.58996 1.59873 1.61182 1.62177 1.63546 1.66208 1.67651 1.71207 1.71743 1.76019 1.77545 1.78946 1.79999 1.84599 2.01394 2.02076 2.03099 2.03815 2.04853 2.06099 2.28515 2.30193 2.33037 2.34770 2.36495 2.39506 2.42256 2.45347 2.58963 2.60409 2.62689 2.63292 2.65381 2.66206 2.71356 2.73447 2.74080 2.76546 2.79402 2.82491 2.84057 2.85421 3.06361 3.07400 3.08537 3.09037 3.10438 3.11453 3.12093 3.12654 3.13554 3.14389 3.14908 3.17528 3.18774 3.19104 3.28694 3.30323 3.31385 3.31640 3.34247 3.34517 3.36181 3.65918 3.68000 3.68451 3.72749 3.73401 3.74445 3.76476 3.90361 3.90761 3.92130 3.92681 3.92928 3.94101 3.95830 4.99450 5.00403 5.00872 5.01000 5.01856 5.04311 5.06385 5.39451 5.39786 5.40246 5.41089 5.42335 5.45224 5.47657 5.66303 5.66952 5.67481 5.68141 5.68544 5.68952 5.75664 49.87618 49.88659 49.89240 49.92098 49.92598 49.95349 49.97429 1-A. -2.6705 5.3018 0.2919 5.9435 -44.6502 -51.2517 -47.2617 -7.6617 -6.0422 5.4594 3.0710 -3.5305 0.4595 -7.6617 -6.0422 5.4594 -8.9533 52.3817 -18.8981 -7.5084 3.6707 25.9892 -13.2921 5.8525 2.1410 -13.5222 -689.7051 -668.2249 -468.9879 -128.7120 5.4151 -38.8085 60.7525 -53.8990 13.0098 -282.3416 -217.2474 -166.4841 -12.8882 -10.0234 37.9743 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:.1896,1.7301,-2.0032;-.3934,2.4167,-2.3498;.1931,1.863,-1.029;2.9013,.3077,.1236;-1.8735,.4798,1.6175;-1.7224,-.342,1.0864;-1.2942,-1.7488,.167;-.3913,-1.9587,.4909;-2.7085,.8418,1.2965;-1.1652,-1.4179,-.7485;2.4247,.2327,.9596;1.6748,.8639,.8836;-.9529,-.7412,-2.4031;-.3021,-1.277,-2.8729;-.5273,.1397,-2.2883;1.2797,-2.2672,1.097;1.7089,-1.3808,1.0764;1.2471,-2.5107,2.0302;.2512,1.9099,.7395;-.5529,1.4582,1.0999;.2976,2.7726,1.1699; 0.000000 0.965128 0.000000 0.983272 1.547610 0.000000 3.728258 4.628244 3.328885 0.000000 4.350767 4.656344 3.631565 5.005966 0.000000 4.182698 4.602603 3.606453 4.767373 0.990169 0.000000 4.360514 4.949454 4.085084 4.672616 2.721433 1.734198 0.000000 4.490624 5.216735 4.154251 4.014121 3.068005 2.177182 0.981936 0.000000 4.480655 4.597326 3.856245 5.755939 0.965080 1.554966 3.160198 3.723062 0.000000 3.649529 4.226526 3.562016 4.502712 3.114692 2.198825 0.982066 1.558109 3.416148 0.000000 4.002032 4.864538 3.404749 0.965186 4.355278 4.188716 4.287771 3.598934 5.180225 4.304592 0.000000 3.360010 4.140434 2.617510 1.546357 3.643640 3.610580 4.019236 3.519968 4.402747 3.991920 0.983165 0.000000 2.751757 3.207517 3.159668 4.726416 4.301650 3.595569 2.781642 3.189571 4.390373 1.800170 4.864602 4.503664 0.000000 3.168646 3.731668 3.674892 4.663879 5.071473 4.308992 3.232382 3.433403 5.259669 2.297336 4.939885 4.754176 0.965037 0.000000 1.767614 2.281786 2.252704 4.195308 4.145239 3.612254 3.191068 3.485087 4.254529 2.281128 4.389947 3.928617 0.985003 1.549033 0.000000 5.174703 6.051297 4.770631 3.194870 4.214204 3.566374 2.785396 1.804070 5.060752 3.178761 2.753095 3.163113 4.423055 4.386592 4.529669 0.000000 4.633574 5.529888 4.153636 2.276084 4.072905 3.585181 3.159320 2.255647 4.949985 3.404747 1.769016 2.253218 4.427328 4.433030 4.316653 0.985078 0.000000 5.947334 6.793723 5.440474 3.783461 4.341846 3.796336 3.241960 2.314845 5.236834 3.838600 3.171601 3.589602 5.255979 5.287945 5.368615 0.965024 1.549071 0.000000 2.749330 3.196272 1.770090 3.157409 2.707418 3.014401 4.012704 3.929493 3.195469 3.910795 2.754190 1.772395 4.284171 4.848890 3.592636 4.316649 3.614847 4.711581 0.000000 3.202306 3.583941 2.291894 3.769352 1.723102 2.146837 3.421199 3.474555 2.250660 3.473263 3.222984 2.315679 4.155568 4.829861 3.635782 4.151726 3.629925 4.456163 0.990167 0.000000 3.341720 3.604456 2.381850 3.734874 3.189104 3.713230 4.897133 4.829155 3.575004 4.835245 3.319595 2.370982 5.164916 5.753463 4.423922 5.135056 4.387598 5.436375 0.965175 1.567059 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:-2.4394,.6938,-.871;-3.3146,.7158,-.4648;-1.8408,1.1171,-.2157;.8867,2.0364,-1.8882;.1419,-.2527,2.501;.3366,-.9287,1.8041;.7225,-1.9856,.4845;1.3973,-1.4776,-.0162;-.6017,-.6092,3.0022;-.0777,-1.9751,-.0848;1.3494,1.9712,-1.0437;.6388,1.942,-.3648;-1.58,-1.9124,-1.0746;-1.3449,-2.0574,-1.9992;-1.8992,-.9815,-1.0325;2.6008,-.4776,-.9141;2.1849,.4143,-.9588;3.3927,-.3605,-.3752;-.6149,1.7772,.8772;-.3646,1.0827,1.5371;-.8359,2.5693,1.3826; 1.0498793 0.9493797 0.8351640 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.83D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.05066470e+00 2.08587696e+00 1.14840349e-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 0.001685624 -0.001358173 -0.002203494 -0.002263136 0.002620971 -0.001710773 0.000690360 0.000406833 0.003236393 0.003047120 0.000293542 -0.002333411 -0.000183344 -0.000281452 0.002595600 -0.000143140 -0.000877681 -0.000257623 -0.001874034 -0.001705431 0.000768853 0.001463894 -0.000670275 0.000405829 -0.003109991 0.001505287 -0.000660424 -0.000077873 0.000304896 -0.001745532 0.000940126 -0.001620079 0.002316194 -0.002443337 0.002343234 -0.000668095 -0.002915563 -0.000460999 0.000361722 0.002229380 -0.002554328 -0.002111010 0.000689083 0.001740208 0.000003230 -0.000656902 -0.001236535 -0.002437380 0.001132180 0.001759613 0.000296441 0.000044026 -0.002343058 0.003413779 0.001235751 -0.001022718 -0.000650225 0.000132537 0.000587879 0.000278902 0.000377238 0.002568265 0.001101023 0.003413779 0.001658868 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359636692604 -535.359639000551 -0.000002307947 -535.359639011519 -0.000000010968 -535.359639024183 -0.000000012663 -535.359639025075 -0.000000000893 -535.359639025073 0.000000000002 -535.359639025093 -0.000000000020 -535.359639025 7 5.335139280124e+02 -2.020641794263e+03 5.745526756892e+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) PT7129.800S Mon Apr 24 19:31:06 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 -0.745291 0.314217 0.431944 0.308360 -0.764726 0.445210 -0.825834 0.415908 0.314596 0.413244 -0.732713 0.424715 -0.740165 0.308942 0.427418 -0.754329 0.434460 0.313211 -0.779981 0.453854 0.336958 -0.00000 -19.13112 -19.12413 -19.12381 -19.12243 -19.12152 -19.12133 -19.10976 -1.02764 -1.01647 -1.01465 -1.01240 -1.00287 -0.99955 -0.98950 -0.54322 -0.53391 -0.53084 -0.52948 -0.52942 -0.52801 -0.52175 -0.43318 -0.42503 -0.41792 -0.39636 -0.38919 -0.38684 -0.37209 -0.33069 -0.32517 -0.32410 -0.32250 -0.32137 -0.32001 -0.31233 0.00511 0.04597 0.04993 0.05230 0.08081 0.08688 0.10757 0.11470 0.11693 0.13302 0.13628 0.14400 0.14935 0.15450 0.15800 0.17374 0.17445 0.18102 0.18524 0.20143 0.21258 0.21702 0.22392 0.23088 0.23344 0.24260 0.25247 0.26271 0.26526 0.27333 0.28064 0.28586 0.29203 0.29895 0.30477 0.33359 0.35986 0.38507 0.38750 0.39706 0.44104 0.45864 0.48704 0.50576 0.50958 0.52820 0.55051 0.56363 0.57634 0.58337 0.59942 0.61321 0.62542 0.63203 0.64751 0.66356 0.93973 0.95302 0.96012 0.97021 0.97915 0.98924 0.99927 1.00742 1.01285 1.02624 1.04370 1.05740 1.06237 1.07705 1.08013 1.08572 1.09878 1.10643 1.11012 1.11846 1.12272 1.20103 1.24284 1.25621 1.26598 1.27967 1.28589 1.29949 1.30901 1.31258 1.32893 1.33772 1.34193 1.38147 1.39246 1.39982 1.41612 1.42509 1.43392 1.44835 1.47398 1.51771 1.57827 1.59462 1.60014 1.61167 1.63429 1.64423 1.67388 1.70918 1.71997 1.75733 1.76726 1.78462 1.79502 1.83515 2.02005 2.02206 2.02954 2.03509 2.04395 2.05830 2.25640 2.28406 2.29322 2.31093 2.33303 2.35277 2.39463 2.41720 2.56702 2.57024 2.58282 2.59665 2.60286 2.62324 2.70065 2.70654 2.71253 2.74528 2.77961 2.78827 2.78940 2.83046 3.06346 3.07516 3.08163 3.08949 3.10133 3.11116 3.11914 3.12236 3.13212 3.14352 3.14580 3.16637 3.18170 3.18360 3.28502 3.30252 3.30534 3.31192 3.33244 3.33550 3.34777 3.67659 3.67998 3.68958 3.72201 3.72669 3.73495 3.74661 3.89150 3.90292 3.90614 3.91306 3.91857 3.93021 3.93966 4.99446 4.99782 4.99829 5.00599 5.01658 5.03418 5.03843 5.36912 5.38106 5.39803 5.40026 5.41438 5.44486 5.47066 5.64411 5.65186 5.65933 5.66680 5.67664 5.68568 5.74733 49.86790 49.87575 49.88292 49.90995 49.91258 49.94286 49.95197 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 -0.744782 0.321005 0.421338 0.311184 -0.753345 0.425930 -0.814581 0.408730 0.320276 0.413004 -0.729160 0.418396 -0.742929 0.313800 0.423061 -0.743741 0.424078 0.313642 -0.755469 0.430542 0.339019 0.00000 -1.64153460e+00 1.86210001e+00 4.04356464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1724 4.7330 1.0278 6.3927 -42.0661 -54.2445 -42.0902 -4.2067 -4.7516 5.1443 4.0675 -8.1109 4.0434 -4.2067 -4.7516 5.1443 -9.1647 43.2198 -7.3863 -18.6275 11.1993 23.8743 -26.1555 0.1161 4.4233 -6.5396 -562.4805 -724.4666 -447.3306 -54.8744 17.9926 -49.8013 61.6899 -47.7275 1.4186 -295.6687 -247.8222 -145.3443 6.5526 -13.8770 28.7669 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.359639 1.109E-9 1.231E-5 -3.2423312,4.2008912,-0.95856,-6.7454918,-2.0036482,-0.3271481 C01 [X(H14O7)] 0.2708165 2.4860626 -0.2677829 -0.000001847 0.000008688 0.000004706 0.000002534 0.000000030 -0.000004504 -0.000005193 -0.000005022 -0.000013749 -0.000005590 0.000003369 -0.000026602 0.000037640 0.000019748 0.000000426 -0.000017353 0.000004572 0.000011304 0.000004963 0.000006976 0.000009826 -0.000017984 0.000006551 -0.000010088 0.000002133 0.000002992 0.000002352 -0.000003905 0.000005567 0.000006194 0.000013965 -0.000032584 0.000016966 -0.000001610 0.000015408 -0.000014384 -0.000023439 -0.000011405 -0.000001009 -0.000004548 0.000004914 -0.000003437 -0.000005760 -0.000003934 0.000011914 -0.000003226 -0.000022253 -0.000004334 0.000002997 0.000009119 0.000002996 0.000005193 0.000002256 0.000003024 0.000030891 -0.000010870 0.000015402 -0.000014833 -0.000008104 0.000006229 0.000004973 0.000003982 -0.000013233 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:.1896,1.7301,-2.0032;-.3934,2.4167,-2.3498;.1931,1.863,-1.029;2.9013,.3077,.1236;-1.8735,.4798,1.6175;-1.7224,-.342,1.0864;-1.2942,-1.7488,.167;-.3913,-1.9587,.4909;-2.7085,.8418,1.2965;-1.1652,-1.4179,-.7485;2.4247,.2327,.9596;1.6748,.8639,.8836;-.9529,-.7412,-2.4031;-.3021,-1.277,-2.8729;-.5273,.1397,-2.2883;1.2797,-2.2672,1.097;1.7089,-1.3808,1.0764;1.2471,-2.5107,2.0302;.2512,1.9099,.7395;-.5529,1.4582,1.0999;.2976,2.7726,1.1699; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF76 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:.1896,1.7301,-2.0032;-.3934,2.4167,-2.3498;.1931,1.863,-1.029;2.9013,.3077,.1236;-1.8735,.4798,1.6175;-1.7224,-.342,1.0864;-1.2942,-1.7488,.167;-.3913,-1.9587,.4909;-2.7085,.8418,1.2965;-1.1652,-1.4179,-.7485;2.4247,.2327,.9596;1.6748,.8639,.8836;-.9529,-.7412,-2.4031;-.3021,-1.277,-2.8729;-.5273,.1397,-2.2883;1.2797,-2.2672,1.097;1.7089,-1.3808,1.0764;1.2471,-2.5107,2.0302;.2512,1.9099,.7395;-.5529,1.4582,1.0999;.2976,2.7726,1.1699; Optimization 7H2O-solo/ CONF76 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/CONF76/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 3 4 5 5 5 6 7 7 8 10 11 11 12 13 13 16 16 19 19 2 3 15 19 11 6 9 20 7 8 10 16 13 12 17 19 14 15 17 18 20 21 0.9651 0.9833 1.7676 1.7701 0.9652 0.9902 0.9651 1.7231 1.7342 0.9819 0.9821 1.8041 1.8002 0.9832 1.769 1.7724 0.965 0.985 0.9851 0.965 0.9902 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 6 6 8 4 4 12 10 10 14 8 8 17 3 3 3 12 12 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 15 15 9 20 20 8 10 10 12 17 17 14 15 15 17 18 18 12 20 21 20 21 21 105.1742 109.7083 106.4335 105.3558 101.1419 110.5049 103.0407 104.6754 104.9963 105.0569 109.1382 106.3801 108.5588 106.2555 105.185 104.0503 109.6794 105.1838 95.274 108.9635 118.0816 110.6979 116.9127 106.5258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 11 1 11 5 1 5 7 7 11 1 11 5 3 6 8 10 12 15 17 20 3 6 8 10 12 15 17 20 19 7 16 13 19 13 16 19 19 7 16 13 19 13 16 19 7 1 1 4 7 5 2 13 7 1 1 4 7 5 2 13 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.252 178.0766 179.6941 176.2498 177.0663 176.8297 173.7777 176.0008 175.1867 178.3446 182.4656 179.5891 179.429 179.3504 184.7465 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 2 2 3 3 2 2 2 15 15 15 9 9 20 20 6 6 6 9 9 9 6 6 8 8 6 6 10 10 4 4 12 12 4 4 4 17 17 17 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 7 7 11 11 11 11 11 11 11 11 11 11 13 13 13 13 19 19 19 19 19 19 7 7 7 7 19 19 19 19 19 19 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 19 19 10 14 10 14 12 20 21 12 20 21 8 10 8 10 3 12 21 3 12 21 14 15 14 15 17 18 17 18 8 18 8 18 3 20 21 3 20 21 -118.9598 126.0333 -6.181 -121.1879 -165.6761 81.1695 -41.5828 77.7623 -35.3921 -158.1445 173.0226 64.1476 58.1842 -50.6908 51.2255 -49.7777 -178.7019 -59.0953 -160.0985 70.9773 150.5102 37.7754 42.7202 -70.0146 -46.4145 65.3189 62.3229 174.0562 -95.2704 149.4653 16.9953 -98.269 24.5384 136.75 -101.1714 -90.4107 21.801 143.8796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00050 0.00088 0.00135 0.00174 0.00199 0.00282 0.00297 0.00364 0.00438 0.00461 0.00538 0.00641 0.00740 0.00780 0.00963 0.01078 0.01156 0.01209 0.01315 0.01335 0.01408 0.01432 0.01488 0.01558 0.01683 0.01685 0.01713 0.01740 0.01813 0.01860 0.01890 0.01923 0.01971 0.02015 0.02222 0.04574 0.05394 0.05638 0.06396 0.06597 0.06684 0.06739 0.41367 0.42188 0.43790 0.44686 0.44737 0.45185 0.46519 0.46632 0.52668 0.52674 0.52676 0.52693 0.52708 0.52736 Angle between quadratic step and forces= 63.73 degrees. 1 2 3 0.00089263 0.00000141 0.00000000 0.00000142 0.00000077 0.00000077 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 1.82383 1.85811 3.34031 3.34499 1.82394 1.87115 1.82374 3.25619 3.27716 1.85559 1.85584 3.40920 3.40183 1.85791 3.34296 3.34934 1.82366 1.86139 1.86153 1.82363 1.87114 1.82392 1.83564 1.91477 1.85761 1.83881 1.76526 1.92867 1.79840 1.82693 1.83253 1.83359 1.90482 1.85668 1.89471 1.85451 1.83582 1.81602 1.91427 1.83580 1.66285 1.90177 2.06091 1.93204 2.04051 1.85923 3.05152 3.09363 3.10802 3.13625 3.07614 3.09039 3.08626 3.03299 3.07179 3.05759 3.11270 3.18463 3.13442 3.13163 3.13025 3.22443 -2.07624 2.19970 -0.10788 -2.11513 -2.89159 1.41668 -0.72576 1.35721 -0.61771 -2.76014 3.01981 1.11959 1.01551 -0.88472 0.89405 -0.86878 -3.11894 -1.03141 -2.79425 1.23879 2.62690 0.65930 0.74561 -1.22199 -0.81009 1.14003 1.08774 3.03785 -1.66278 2.60866 0.29662 -1.71512 0.42828 2.38674 -1.76577 -1.57796 0.38050 2.51117 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -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 -0.00001 -0.00000 0.00019 0.00034 0.00003 -0.00001 0.00001 -0.00118 -0.00001 -0.00007 -0.00000 0.00085 0.00006 0.00005 0.00011 -0.00051 0.00001 -0.00000 0.00003 0.00001 0.00011 -0.00000 0.00010 0.00060 0.00014 -0.00007 0.00037 0.00029 0.00016 0.00028 0.00008 -0.00026 -0.00039 -0.00015 0.00064 -0.00104 -0.00014 -0.00020 0.00035 -0.00008 0.00051 -0.00126 -0.00252 0.00097 0.00230 -0.00002 0.00041 -0.00050 0.00040 0.00027 -0.00070 0.00059 0.00001 0.00014 -0.00029 -0.00037 -0.00027 0.00033 0.00075 0.00038 -0.00034 0.00002 -0.00036 -0.00048 0.00023 0.00011 0.00123 0.00024 0.00322 0.00027 -0.00072 0.00226 -0.00038 -0.00053 -0.00072 -0.00087 0.00090 0.00040 -0.00326 0.00070 0.00020 -0.00346 -0.00048 -0.00015 -0.00081 -0.00048 -0.00062 -0.00069 -0.00016 -0.00024 0.00244 0.00210 0.00188 0.00154 -0.00125 -0.00233 0.00042 -0.00033 -0.00141 0.00134 -0.00001 -0.00000 0.00019 0.00034 0.00003 -0.00001 0.00001 -0.00118 -0.00001 -0.00007 -0.00000 0.00085 0.00006 0.00005 0.00011 -0.00051 0.00001 -0.00000 0.00003 0.00001 0.00011 -0.00000 0.00010 0.00060 0.00014 -0.00007 0.00037 0.00029 0.00016 0.00028 0.00008 -0.00026 -0.00039 -0.00015 0.00064 -0.00104 -0.00014 -0.00020 0.00035 -0.00008 0.00051 -0.00126 -0.00252 0.00097 0.00230 -0.00002 0.00041 -0.00051 0.00040 0.00027 -0.00070 0.00059 0.00001 0.00014 -0.00029 -0.00037 -0.00027 0.00033 0.00075 0.00038 -0.00034 0.00001 -0.00036 -0.00048 0.00023 0.00011 0.00123 0.00024 0.00322 0.00027 -0.00072 0.00226 -0.00038 -0.00053 -0.00072 -0.00087 0.00090 0.00040 -0.00326 0.00070 0.00020 -0.00346 -0.00048 -0.00015 -0.00081 -0.00048 -0.00062 -0.00069 -0.00016 -0.00024 0.00244 0.00210 0.00188 0.00154 -0.00125 -0.00233 0.00042 -0.00033 -0.00141 0.00134 1.82382 1.85811 3.34050 3.34533 1.82397 1.87114 1.82375 3.25501 3.27715 1.85552 1.85583 3.41005 3.40189 1.85796 3.34306 3.34884 1.82367 1.86139 1.86155 1.82364 1.87126 1.82391 1.83574 1.91537 1.85775 1.83873 1.76563 1.92897 1.79856 1.82721 1.83261 1.83332 1.90443 1.85654 1.89535 1.85347 1.83569 1.81583 1.91462 1.83572 1.66335 1.90051 2.05839 1.93301 2.04281 1.85920 3.05193 3.09313 3.10843 3.13652 3.07543 3.09098 3.08627 3.03314 3.07151 3.05722 3.11243 3.18496 3.13517 3.13201 3.12991 3.22445 -2.07660 2.19921 -0.10765 -2.11502 -2.89036 1.41691 -0.72254 1.35748 -0.61843 -2.75788 3.01943 1.11906 1.01478 -0.88559 0.89495 -0.86838 -3.12219 -1.03071 -2.79404 1.23533 2.62642 0.65916 0.74480 -1.22246 -0.81070 1.13934 1.08758 3.03762 -1.66034 2.61076 0.29851 -1.71357 0.42702 2.38441 -1.76536 -1.57830 0.37909 2.51251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.002300 0.000893 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.125876e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 377.2224063344 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) -0.0162224897 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965128 0.000000 0.983272 1.547610 0.000000 3.728258 4.628244 3.328885 0.000000 4.350767 4.656344 3.631565 5.005966 0.000000 4.182698 4.602603 3.606453 4.767373 0.990169 0.000000 4.360514 4.949454 4.085084 4.672616 2.721433 1.734198 0.000000 4.490624 5.216735 4.154251 4.014121 3.068005 2.177182 0.981936 0.000000 4.480655 4.597326 3.856245 5.755939 0.965080 1.554966 3.160198 3.723062 0.000000 3.649529 4.226526 3.562016 4.502712 3.114692 2.198825 0.982066 1.558109 3.416148 0.000000 4.002032 4.864538 3.404749 0.965186 4.355278 4.188716 4.287771 3.598934 5.180225 4.304592 0.000000 3.360010 4.140434 2.617510 1.546357 3.643640 3.610580 4.019236 3.519968 4.402747 3.991920 0.983165 0.000000 2.751757 3.207517 3.159668 4.726416 4.301650 3.595569 2.781642 3.189571 4.390373 1.800170 4.864602 4.503664 0.000000 3.168646 3.731668 3.674892 4.663879 5.071473 4.308992 3.232382 3.433403 5.259669 2.297336 4.939885 4.754176 0.965037 0.000000 1.767614 2.281786 2.252704 4.195308 4.145239 3.612254 3.191068 3.485087 4.254529 2.281128 4.389947 3.928617 0.985003 1.549033 0.000000 5.174703 6.051297 4.770631 3.194870 4.214204 3.566374 2.785396 1.804070 5.060752 3.178761 2.753095 3.163113 4.423055 4.386592 4.529669 0.000000 4.633574 5.529888 4.153636 2.276084 4.072905 3.585181 3.159320 2.255647 4.949985 3.404747 1.769016 2.253218 4.427328 4.433030 4.316653 0.985078 0.000000 5.947334 6.793723 5.440474 3.783461 4.341846 3.796336 3.241960 2.314845 5.236834 3.838600 3.171601 3.589602 5.255979 5.287945 5.368615 0.965024 1.549071 0.000000 2.749330 3.196272 1.770090 3.157409 2.707418 3.014401 4.012704 3.929493 3.195469 3.910795 2.754190 1.772395 4.284171 4.848890 3.592636 4.316649 3.614847 4.711581 0.000000 3.202306 3.583941 2.291894 3.769352 1.723102 2.146837 3.421199 3.474555 2.250660 3.473263 3.222984 2.315679 4.155568 4.829861 3.635782 4.151726 3.629925 4.456163 0.990167 0.000000 3.341720 3.604456 2.381850 3.734874 3.189104 3.713230 4.897133 4.829155 3.575004 4.835245 3.319595 2.370982 5.164916 5.753463 4.423922 5.135056 4.387598 5.436375 0.965175 1.567059 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:-2.4394,.6938,-.871;-3.3146,.7158,-.4648;-1.8408,1.1171,-.2157;.8867,2.0364,-1.8882;.1419,-.2527,2.501;.3366,-.9287,1.8041;.7225,-1.9856,.4845;1.3973,-1.4776,-.0162;-.6017,-.6092,3.0022;-.0777,-1.9751,-.0848;1.3494,1.9712,-1.0437;.6388,1.942,-.3648;-1.58,-1.9124,-1.0746;-1.3449,-2.0574,-1.9992;-1.8992,-.9815,-1.0325;2.6008,-.4776,-.9141;2.1849,.4143,-.9588;3.3927,-.3605,-.3752;-.6149,1.7772,.8772;-.3646,1.0827,1.5371;-.8359,2.5693,1.3826; 1.0498793 0.9493797 0.8351640 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= 2.83D-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 -535.359639025099 -535.359639025 1 5.335139294435e+02 -2.020641794758e+03 5.745526747538e+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= 2.92D+01 1.58D+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= 1.04D+00 1.60D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.06D-02 1.26D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.25D-05 6.32D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 3.81D-08 2.16D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.12D-11 6.87D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.92D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.692 -1.818 76.347 -0.203 0.262 74.887 70.431 -1.597 69.919 -0.330 0.597 70.174 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1742.800S Mon Apr 24 19:34:46 2023 -19.13112 -19.12413 -19.12381 -19.12243 -19.12152 -19.12133 -19.10976 -1.02764 -1.01647 -1.01465 -1.01240 -1.00287 -0.99955 -0.98950 -0.54322 -0.53391 -0.53084 -0.52948 -0.52942 -0.52801 -0.52175 -0.43318 -0.42503 -0.41792 -0.39636 -0.38919 -0.38684 -0.37209 -0.33069 -0.32517 -0.32410 -0.32250 -0.32137 -0.32001 -0.31233 0.00511 0.04597 0.04993 0.05230 0.08081 0.08688 0.10757 0.11470 0.11693 0.13302 0.13628 0.14400 0.14935 0.15450 0.15800 0.17374 0.17445 0.18102 0.18524 0.20143 0.21258 0.21702 0.22392 0.23088 0.23344 0.24260 0.25247 0.26271 0.26526 0.27333 0.28064 0.28586 0.29203 0.29895 0.30477 0.33359 0.35986 0.38507 0.38750 0.39706 0.44104 0.45864 0.48704 0.50576 0.50958 0.52820 0.55051 0.56363 0.57634 0.58337 0.59942 0.61321 0.62542 0.63203 0.64751 0.66356 0.93973 0.95302 0.96012 0.97021 0.97915 0.98924 0.99927 1.00742 1.01285 1.02624 1.04370 1.05740 1.06237 1.07705 1.08013 1.08572 1.09878 1.10643 1.11012 1.11846 1.12272 1.20103 1.24284 1.25621 1.26598 1.27967 1.28589 1.29949 1.30901 1.31258 1.32893 1.33772 1.34193 1.38147 1.39246 1.39982 1.41612 1.42509 1.43392 1.44835 1.47398 1.51771 1.57827 1.59462 1.60014 1.61167 1.63429 1.64423 1.67388 1.70918 1.71997 1.75733 1.76726 1.78462 1.79502 1.83515 2.02005 2.02206 2.02954 2.03509 2.04395 2.05830 2.25640 2.28406 2.29322 2.31093 2.33303 2.35277 2.39463 2.41720 2.56702 2.57024 2.58282 2.59665 2.60286 2.62324 2.70065 2.70654 2.71253 2.74528 2.77961 2.78827 2.78940 2.83046 3.06346 3.07516 3.08163 3.08949 3.10133 3.11116 3.11914 3.12236 3.13212 3.14352 3.14580 3.16637 3.18170 3.18360 3.28502 3.30252 3.30534 3.31192 3.33244 3.33550 3.34777 3.67659 3.67998 3.68958 3.72201 3.72669 3.73495 3.74661 3.89150 3.90292 3.90614 3.91306 3.91857 3.93021 3.93966 4.99446 4.99782 4.99829 5.00599 5.01658 5.03418 5.03843 5.36912 5.38106 5.39803 5.40026 5.41438 5.44486 5.47066 5.64411 5.65186 5.65933 5.66680 5.67664 5.68568 5.74733 49.86790 49.87575 49.88292 49.90995 49.91258 49.94286 49.95197 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 -0.744782 0.321005 0.421339 0.311184 -0.753345 0.425930 -0.814581 0.408730 0.320276 0.413004 -0.729160 0.418396 -0.742929 0.313800 0.423061 -0.743741 0.424078 0.313642 -0.755469 0.430542 0.339019 -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 -0.002439 -0.007139 0.007152 0.000420 -0.006067 -0.006020 0.014092 -0.00000 -1.64153460e+00 1.86210003e+00 4.04356534e-01 7.56919955e+01 -1.81839795e+00 7.63466072e+01 -2.03061478e-01 2.62380302e-01 7.48874341e+01 -0.0008 0.0003 0.0011 3.4974 11.6928 15.5096 28.7799 35.2401 49.5385 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 27.4183 35.1346 49.4934 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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:.1896,1.7301,-2.0032;-.3934,2.4167,-2.3498;.1931,1.863,-1.029;2.9013,.3077,.1236;-1.8735,.4798,1.6175;-1.7224,-.342,1.0864;-1.2942,-1.7488,.167;-.3913,-1.9587,.4909;-2.7085,.8418,1.2965;-1.1652,-1.4179,-.7485;2.4247,.2327,.9596;1.6748,.8639,.8836;-.9529,-.7412,-2.4031;-.3021,-1.277,-2.8729;-.5273,.1397,-2.2883;1.2797,-2.2672,1.097;1.7089,-1.3808,1.0764;1.2471,-2.5107,2.0302;.2512,1.9099,.7395;-.5529,1.4582,1.0999;.2976,2.7726,1.1699; 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:.1896,1.7301,-2.0032;-.3934,2.4167,-2.3498;.1931,1.863,-1.029;2.9013,.3077,.1236;-1.8735,.4798,1.6175;-1.7224,-.342,1.0864;-1.2942,-1.7488,.167;-.3913,-1.9587,.4909;-2.7085,.8418,1.2965;-1.1652,-1.4179,-.7485;2.4247,.2327,.9596;1.6748,.8639,.8836;-.9529,-.7412,-2.4031;-.3021,-1.277,-2.8729;-.5273,.1397,-2.2883;1.2797,-2.2672,1.097;1.7089,-1.3808,1.0764;1.2471,-2.5107,2.0302;.2512,1.9099,.7395;-.5529,1.4582,1.0999;.2976,2.7726,1.1699; 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/ CONF76 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 35 377.2224063344 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) -0.0162224897 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965128 0.000000 0.983272 1.547610 0.000000 3.728258 4.628244 3.328885 0.000000 4.350767 4.656344 3.631565 5.005966 0.000000 4.182698 4.602603 3.606453 4.767373 0.990169 0.000000 4.360514 4.949454 4.085084 4.672616 2.721433 1.734198 0.000000 4.490624 5.216735 4.154251 4.014121 3.068005 2.177182 0.981936 0.000000 4.480655 4.597326 3.856245 5.755939 0.965080 1.554966 3.160198 3.723062 0.000000 3.649529 4.226526 3.562016 4.502712 3.114692 2.198825 0.982066 1.558109 3.416148 0.000000 4.002032 4.864538 3.404749 0.965186 4.355278 4.188716 4.287771 3.598934 5.180225 4.304592 0.000000 3.360010 4.140434 2.617510 1.546357 3.643640 3.610580 4.019236 3.519968 4.402747 3.991920 0.983165 0.000000 2.751757 3.207517 3.159668 4.726416 4.301650 3.595569 2.781642 3.189571 4.390373 1.800170 4.864602 4.503664 0.000000 3.168646 3.731668 3.674892 4.663879 5.071473 4.308992 3.232382 3.433403 5.259669 2.297336 4.939885 4.754176 0.965037 0.000000 1.767614 2.281786 2.252704 4.195308 4.145239 3.612254 3.191068 3.485087 4.254529 2.281128 4.389947 3.928617 0.985003 1.549033 0.000000 5.174703 6.051297 4.770631 3.194870 4.214204 3.566374 2.785396 1.804070 5.060752 3.178761 2.753095 3.163113 4.423055 4.386592 4.529669 0.000000 4.633574 5.529888 4.153636 2.276084 4.072905 3.585181 3.159320 2.255647 4.949985 3.404747 1.769016 2.253218 4.427328 4.433030 4.316653 0.985078 0.000000 5.947334 6.793723 5.440474 3.783461 4.341846 3.796336 3.241960 2.314845 5.236834 3.838600 3.171601 3.589602 5.255979 5.287945 5.368615 0.965024 1.549071 0.000000 2.749330 3.196272 1.770090 3.157409 2.707418 3.014401 4.012704 3.929493 3.195469 3.910795 2.754190 1.772395 4.284171 4.848890 3.592636 4.316649 3.614847 4.711581 0.000000 3.202306 3.583941 2.291894 3.769352 1.723102 2.146837 3.421199 3.474555 2.250660 3.473263 3.222984 2.315679 4.155568 4.829861 3.635782 4.151726 3.629925 4.456163 0.990167 0.000000 3.341720 3.604456 2.381850 3.734874 3.189104 3.713230 4.897133 4.829155 3.575004 4.835245 3.319595 2.370982 5.164916 5.753463 4.423922 5.135056 4.387598 5.436375 0.965175 1.567059 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:-2.4394,.6938,-.871;-3.3146,.7158,-.4648;-1.8408,1.1171,-.2157;.8867,2.0364,-1.8882;.1419,-.2527,2.501;.3366,-.9287,1.8041;.7225,-1.9856,.4845;1.3973,-1.4776,-.0162;-.6017,-.6092,3.0022;-.0777,-1.9751,-.0848;1.3494,1.9712,-1.0437;.6388,1.942,-.3648;-1.58,-1.9124,-1.0746;-1.3449,-2.0574,-1.9992;-1.8992,-.9815,-1.0325;2.6008,-.4776,-.9141;2.1849,.4143,-.9588;3.3927,-.3605,-.3752;-.6149,1.7772,.8772;-.3646,1.0827,1.5371;-.8359,2.5693,1.3826; 1.0498793 0.9493797 0.8351640 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= 2.83D-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 -535.359639025096 -535.359639025 1 5.335139273247e+02 -2.020641794129e+03 5.745526762429e+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. PT43.100S Mon Apr 24 19:34:52 2023 -19.13112 -19.12413 -19.12381 -19.12243 -19.12152 -19.12133 -19.10976 -1.02764 -1.01647 -1.01465 -1.01240 -1.00287 -0.99955 -0.98950 -0.54322 -0.53391 -0.53084 -0.52948 -0.52942 -0.52801 -0.52175 -0.43318 -0.42503 -0.41792 -0.39636 -0.38919 -0.38684 -0.37209 -0.33069 -0.32517 -0.32410 -0.32250 -0.32137 -0.32001 -0.31233 0.00511 0.04597 0.04993 0.05230 0.08081 0.08688 0.10757 0.11470 0.11693 0.13302 0.13628 0.14400 0.14935 0.15450 0.15800 0.17374 0.17445 0.18102 0.18524 0.20143 0.21258 0.21702 0.22392 0.23088 0.23344 0.24260 0.25247 0.26271 0.26526 0.27333 0.28064 0.28586 0.29203 0.29895 0.30477 0.33359 0.35986 0.38507 0.38750 0.39706 0.44104 0.45864 0.48704 0.50576 0.50958 0.52820 0.55051 0.56363 0.57634 0.58337 0.59942 0.61321 0.62542 0.63203 0.64751 0.66356 0.93973 0.95302 0.96012 0.97021 0.97915 0.98924 0.99927 1.00742 1.01285 1.02624 1.04370 1.05740 1.06237 1.07705 1.08013 1.08572 1.09878 1.10643 1.11012 1.11846 1.12272 1.20103 1.24284 1.25621 1.26598 1.27967 1.28589 1.29949 1.30901 1.31258 1.32893 1.33772 1.34193 1.38147 1.39246 1.39982 1.41612 1.42509 1.43392 1.44835 1.47398 1.51771 1.57827 1.59462 1.60014 1.61167 1.63429 1.64423 1.67388 1.70918 1.71997 1.75733 1.76726 1.78462 1.79502 1.83515 2.02005 2.02206 2.02954 2.03509 2.04395 2.05830 2.25640 2.28406 2.29322 2.31093 2.33303 2.35277 2.39463 2.41720 2.56702 2.57024 2.58282 2.59665 2.60286 2.62324 2.70065 2.70654 2.71253 2.74528 2.77961 2.78827 2.78940 2.83046 3.06346 3.07516 3.08163 3.08949 3.10133 3.11116 3.11914 3.12236 3.13212 3.14352 3.14580 3.16637 3.18170 3.18360 3.28502 3.30252 3.30534 3.31192 3.33244 3.33550 3.34777 3.67659 3.67998 3.68958 3.72201 3.72669 3.73495 3.74661 3.89150 3.90292 3.90614 3.91306 3.91857 3.93021 3.93966 4.99446 4.99782 4.99829 5.00599 5.01658 5.03418 5.03843 5.36912 5.38106 5.39803 5.40026 5.41438 5.44486 5.47066 5.64411 5.65186 5.65933 5.66680 5.67664 5.68568 5.74733 49.86790 49.87575 49.88292 49.90995 49.91258 49.94286 49.95197 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 -0.744782 0.321005 0.421338 0.311184 -0.753345 0.425930 -0.814581 0.408730 0.320276 0.413004 -0.729160 0.418396 -0.742929 0.313800 0.423061 -0.743741 0.424078 0.313642 -0.755469 0.430542 0.339019 -0.00000 -4.1724 4.7330 1.0278 6.3927 -42.0661 -54.2445 -42.0902 -4.2067 -4.7516 5.1443 4.0675 -8.1109 4.0434 -4.2067 -4.7516 5.1443 -9.1647 43.2198 -7.3863 -18.6275 11.1993 23.8743 -26.1555 0.1161 4.4233 -6.5396 -562.4805 -724.4666 -447.3306 -54.8744 17.9926 -49.8013 61.6899 -47.7275 1.4186 -295.6687 -247.8222 -145.3443 6.5526 -13.8770 28.7669 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.359639 RMSD=8.674e-10 Dipole=0.2708166,2.4860626,-0.2677829 Quadrupole=-3.2423315,4.2008912,-0.9585598,-6.7454918,-2.0036487,-0.3271481 PG=C01[X(H14O7)] 0 0.1895610081 1.7300604578 -2.0032456139 0 -0.3934469588 2.4167055036 -2.3497881014 0 0.1931405901 1.8630251708 -1.029012148 0 2.9012815219 0.3077311862 0.1235970628 0 -1.8734674124 0.4798451783 1.6175346241 0 -1.7224334335 -0.3420300609 1.0863624105 0 -1.2942189869 -1.7487765991 0.1670475778 0 -0.3913327852 -1.9587454385 0.4909424298 0 -2.708526676 0.841769753 1.2964961581 0 -1.1651788688 -1.4178686778 -0.7485409529 0 2.424725443 0.2327226091 0.9595706358 0 1.6747561183 0.8638966693 0.883555526 0 -0.9528605704 -0.7412010142 -2.4031270327 0 -0.3020614467 -1.2769837407 -2.8729073382 0 -0.527324463 0.1396819601 -2.2882556832 0 1.2796811163 -2.2671836646 1.0969519977 0 1.7089498232 -1.3807952057 1.0763723848 0 1.2471468291 -2.5106578164 2.0301904258 0 0.2511886969 1.9098841775 0.7395051252 0 -0.5528761953 1.4582093411 1.0999218411 0 0.2975818541 2.7725548946 1.169864483 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:.1896,1.7301,-2.0032;-.3934,2.4167,-2.3498;.1931,1.863,-1.029;2.9013,.3077,.1236;-1.8735,.4798,1.6175;-1.7224,-.342,1.0864;-1.2942,-1.7488,.167;-.3913,-1.9587,.4909;-2.7085,.8418,1.2965;-1.1652,-1.4179,-.7485;2.4247,.2327,.9596;1.6748,.8639,.8836;-.9529,-.7412,-2.4031;-.3021,-1.277,-2.8729;-.5273,.1397,-2.2883;1.2797,-2.2672,1.097;1.7089,-1.3808,1.0764;1.2471,-2.5107,2.0302;.2512,1.9099,.7395;-.5529,1.4582,1.0999;.2976,2.7726,1.1699; 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/ CONF76 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 35 377.2224063344 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) -0.0162224897 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965128 0.000000 0.983272 1.547610 0.000000 3.728258 4.628244 3.328885 0.000000 4.350767 4.656344 3.631565 5.005966 0.000000 4.182698 4.602603 3.606453 4.767373 0.990169 0.000000 4.360514 4.949454 4.085084 4.672616 2.721433 1.734198 0.000000 4.490624 5.216735 4.154251 4.014121 3.068005 2.177182 0.981936 0.000000 4.480655 4.597326 3.856245 5.755939 0.965080 1.554966 3.160198 3.723062 0.000000 3.649529 4.226526 3.562016 4.502712 3.114692 2.198825 0.982066 1.558109 3.416148 0.000000 4.002032 4.864538 3.404749 0.965186 4.355278 4.188716 4.287771 3.598934 5.180225 4.304592 0.000000 3.360010 4.140434 2.617510 1.546357 3.643640 3.610580 4.019236 3.519968 4.402747 3.991920 0.983165 0.000000 2.751757 3.207517 3.159668 4.726416 4.301650 3.595569 2.781642 3.189571 4.390373 1.800170 4.864602 4.503664 0.000000 3.168646 3.731668 3.674892 4.663879 5.071473 4.308992 3.232382 3.433403 5.259669 2.297336 4.939885 4.754176 0.965037 0.000000 1.767614 2.281786 2.252704 4.195308 4.145239 3.612254 3.191068 3.485087 4.254529 2.281128 4.389947 3.928617 0.985003 1.549033 0.000000 5.174703 6.051297 4.770631 3.194870 4.214204 3.566374 2.785396 1.804070 5.060752 3.178761 2.753095 3.163113 4.423055 4.386592 4.529669 0.000000 4.633574 5.529888 4.153636 2.276084 4.072905 3.585181 3.159320 2.255647 4.949985 3.404747 1.769016 2.253218 4.427328 4.433030 4.316653 0.985078 0.000000 5.947334 6.793723 5.440474 3.783461 4.341846 3.796336 3.241960 2.314845 5.236834 3.838600 3.171601 3.589602 5.255979 5.287945 5.368615 0.965024 1.549071 0.000000 2.749330 3.196272 1.770090 3.157409 2.707418 3.014401 4.012704 3.929493 3.195469 3.910795 2.754190 1.772395 4.284171 4.848890 3.592636 4.316649 3.614847 4.711581 0.000000 3.202306 3.583941 2.291894 3.769352 1.723102 2.146837 3.421199 3.474555 2.250660 3.473263 3.222984 2.315679 4.155568 4.829861 3.635782 4.151726 3.629925 4.456163 0.990167 0.000000 3.341720 3.604456 2.381850 3.734874 3.189104 3.713230 4.897133 4.829155 3.575004 4.835245 3.319595 2.370982 5.164916 5.753463 4.423922 5.135056 4.387598 5.436375 0.965175 1.567059 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:-2.4394,.6938,-.871;-3.3146,.7158,-.4648;-1.8408,1.1171,-.2157;.8867,2.0364,-1.8882;.1419,-.2527,2.501;.3366,-.9287,1.8041;.7225,-1.9856,.4845;1.3973,-1.4776,-.0162;-.6017,-.6092,3.0022;-.0777,-1.9751,-.0848;1.3494,1.9712,-1.0437;.6388,1.942,-.3648;-1.58,-1.9124,-1.0746;-1.3449,-2.0574,-1.9992;-1.8992,-.9815,-1.0325;2.6008,-.4776,-.9141;2.1849,.4143,-.9588;3.3927,-.3605,-.3752;-.6149,1.7772,.8772;-.3646,1.0827,1.5371;-.8359,2.5693,1.3826; 1.0498793 0.9493797 0.8351640 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= 2.83D-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 -535.359639025096 -535.359639025 1 5.335139273247e+02 -2.020641794129e+03 5.745526762429e+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 7.7693 159.58 0.0233 0.000 35 36 0.69141 -535.074122277 2 Singlet-A 7.9346 156.26 0.0530 0.000 31 36 -0.13870 34 36 0.66268 34 38 0.14093 3 Singlet-A 7.9652 155.66 0.0338 0.000 31 36 -0.14060 32 36 0.56820 33 36 0.31941 4 Singlet-A 7.9961 155.06 0.0450 0.000 31 36 -0.17291 32 36 -0.36095 33 36 0.54559 33 37 0.15073 5 Singlet-A 8.0119 154.75 0.0223 0.000 30 36 0.13628 31 36 0.62003 33 36 0.21419 34 36 0.11814 6 Singlet-A 8.0730 153.58 0.1993 0.000 30 36 0.65745 31 36 -0.10396 32 39 -0.10816 7 Singlet-A 8.1732 151.70 0.1261 0.000 29 36 0.67866 29 38 -0.10390 8 Singlet-A 8.9046 139.24 0.0160 0.000 33 36 0.15037 33 37 -0.31898 33 40 0.10836 35 37 0.56021 9 Singlet-A 9.0013 137.74 0.0256 0.000 34 36 -0.15634 34 37 -0.20312 34 38 0.47717 35 38 -0.34255 35 39 0.12388 10 Singlet-A 9.0165 137.51 0.0109 0.000 28 36 0.10029 30 39 -0.15655 32 39 0.18559 33 37 -0.21733 35 37 -0.17945 35 39 0.52129 11 Singlet-A 9.0587 136.87 0.0283 0.000 32 37 -0.11709 33 36 -0.12216 33 37 0.47659 33 40 -0.10662 34 38 -0.10642 35 37 0.32805 35 39 0.27857 12 Singlet-A 9.0797 136.55 0.0148 0.000 28 36 -0.12491 34 37 -0.17503 34 38 0.26407 35 38 0.55530 35 39 0.12237 13 Singlet-A 9.1411 135.63 0.0208 0.000 30 36 0.10065 30 37 0.32403 30 40 0.12227 31 36 0.13481 31 37 0.41363 31 39 0.15678 31 40 0.16133 32 37 0.27295 14 Singlet-A 9.1627 135.31 0.0461 0.000 30 36 0.10608 30 37 -0.20281 31 36 -0.10362 31 37 0.37710 31 39 -0.16475 32 37 -0.32372 32 39 0.20522 33 37 -0.13938 33 39 0.18033 15 Singlet-A 9.1852 134.98 0.0267 0.000 30 37 0.19279 30 39 -0.26979 31 37 -0.10615 32 37 -0.12314 32 38 -0.17520 32 39 0.31009 34 38 0.15403 34 39 -0.18420 35 38 0.15625 35 39 -0.27905 16 Singlet-A 9.2750 133.68 0.0130 0.000 29 38 -0.11436 32 38 0.13464 34 37 0.57894 34 38 0.25000 34 39 0.12123 17 Singlet-A 9.2830 133.56 0.0152 0.000 28 36 -0.17962 29 37 -0.19552 29 38 -0.26671 29 41 0.10491 30 38 0.15297 31 37 -0.13053 31 39 -0.11252 32 37 0.21605 32 38 0.30668 32 39 0.20542 33 38 0.14103 34 38 -0.11191 34 39 -0.12436 18 Singlet-A 9.2971 133.36 0.0487 0.000 28 36 0.40228 29 38 -0.20060 30 37 -0.10398 30 38 -0.13874 30 39 -0.21246 31 37 0.16514 31 38 0.19622 31 39 0.14157 32 38 0.22052 34 37 -0.14664 19 Singlet-A 9.3406 132.74 0.0128 0.000 28 36 -0.25725 30 37 0.11481 30 38 0.21050 31 37 0.10945 31 38 0.33265 32 37 -0.25074 32 38 0.10050 32 39 -0.18406 33 38 -0.11677 33 39 -0.23439 34 37 0.11520 34 39 -0.12780 20 Singlet-A 9.3695 132.33 0.0103 0.000 28 36 0.11461 29 37 0.11995 29 38 0.16196 30 37 0.14563 30 38 0.17008 31 38 0.33251 33 38 0.36414 33 39 0.23525 34 39 0.24405 PT1572.400S Mon Apr 24 19:38:09 2023 -19.13112 -19.12413 -19.12381 -19.12243 -19.12152 -19.12133 -19.10976 -1.02764 -1.01647 -1.01465 -1.01240 -1.00287 -0.99955 -0.98950 -0.54322 -0.53391 -0.53084 -0.52948 -0.52942 -0.52801 -0.52175 -0.43318 -0.42503 -0.41792 -0.39636 -0.38919 -0.38684 -0.37209 -0.33069 -0.32517 -0.32410 -0.32250 -0.32137 -0.32001 -0.31233 0.00511 0.04597 0.04993 0.05230 0.08081 0.08688 0.10757 0.11470 0.11693 0.13302 0.13628 0.14400 0.14935 0.15450 0.15800 0.17374 0.17445 0.18102 0.18524 0.20143 0.21258 0.21702 0.22392 0.23088 0.23344 0.24260 0.25247 0.26271 0.26526 0.27333 0.28064 0.28586 0.29203 0.29895 0.30477 0.33359 0.35986 0.38507 0.38750 0.39706 0.44104 0.45864 0.48704 0.50576 0.50958 0.52820 0.55051 0.56363 0.57634 0.58337 0.59942 0.61321 0.62542 0.63203 0.64751 0.66356 0.93973 0.95302 0.96012 0.97021 0.97915 0.98924 0.99927 1.00742 1.01285 1.02624 1.04370 1.05740 1.06237 1.07705 1.08013 1.08572 1.09878 1.10643 1.11012 1.11846 1.12272 1.20103 1.24284 1.25621 1.26598 1.27967 1.28589 1.29949 1.30901 1.31258 1.32893 1.33772 1.34193 1.38147 1.39246 1.39982 1.41612 1.42509 1.43392 1.44835 1.47398 1.51771 1.57827 1.59462 1.60014 1.61167 1.63429 1.64423 1.67388 1.70918 1.71997 1.75733 1.76726 1.78462 1.79502 1.83515 2.02005 2.02206 2.02954 2.03509 2.04395 2.05830 2.25640 2.28406 2.29322 2.31093 2.33303 2.35277 2.39463 2.41720 2.56702 2.57024 2.58282 2.59665 2.60286 2.62324 2.70065 2.70654 2.71253 2.74528 2.77961 2.78827 2.78940 2.83046 3.06346 3.07516 3.08163 3.08949 3.10133 3.11116 3.11914 3.12236 3.13212 3.14352 3.14580 3.16637 3.18170 3.18360 3.28502 3.30252 3.30534 3.31192 3.33244 3.33550 3.34777 3.67659 3.67998 3.68958 3.72201 3.72669 3.73495 3.74661 3.89150 3.90292 3.90614 3.91306 3.91857 3.93021 3.93966 4.99446 4.99782 4.99829 5.00599 5.01658 5.03418 5.03843 5.36912 5.38106 5.39803 5.40026 5.41438 5.44486 5.47066 5.64411 5.65186 5.65933 5.66680 5.67664 5.68568 5.74733 49.86790 49.87575 49.88292 49.90995 49.91258 49.94286 49.95197 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 -0.744782 0.321005 0.421338 0.311184 -0.753345 0.425930 -0.814581 0.408730 0.320276 0.413004 -0.729160 0.418396 -0.742929 0.313800 0.423061 -0.743741 0.424078 0.313642 -0.755469 0.430542 0.339019 0.00000 -4.1724 4.7330 1.0278 6.3927 -42.0661 -54.2445 -42.0902 -4.2067 -4.7516 5.1443 4.0675 -8.1109 4.0434 -4.2067 -4.7516 5.1443 -9.1647 43.2198 -7.3863 -18.6275 11.1993 23.8743 -26.1555 0.1161 4.4233 -6.5396 -562.4805 -724.4666 -447.3306 -54.8744 17.9926 -49.8013 61.6899 -47.7275 1.4186 -295.6687 -247.8222 -145.3443 6.5526 -13.8770 28.7669 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.359639 RMSD=8.674e-10 PG=C01 [X(H14O7)] 0 0.1895610081 1.7300604578 -2.0032456139 0 -0.3934469588 2.4167055036 -2.3497881014 0 0.1931405901 1.8630251708 -1.029012148 0 2.9012815219 0.3077311862 0.1235970628 0 -1.8734674124 0.4798451783 1.6175346241 0 -1.7224334335 -0.3420300609 1.0863624105 0 -1.2942189869 -1.7487765991 0.1670475778 0 -0.3913327852 -1.9587454385 0.4909424298 0 -2.708526676 0.841769753 1.2964961581 0 -1.1651788688 -1.4178686778 -0.7485409529 0 2.424725443 0.2327226091 0.9595706358 0 1.6747561183 0.8638966693 0.883555526 0 -0.9528605704 -0.7412010142 -2.4031270327 0 -0.3020614467 -1.2769837407 -2.8729073382 0 -0.527324463 0.1396819601 -2.2882556832 0 1.2796811163 -2.2671836646 1.0969519977 0 1.7089498232 -1.3807952057 1.0763723848 0 1.2471468291 -2.5106578164 2.0301904258 0 0.2511886969 1.9098841775 0.7395051252 0 -0.5528761953 1.4582093411 1.0999218411 0 0.2975818541 2.7725548946 1.169864483 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:.1896,1.7301,-2.0032;-.3934,2.4167,-2.3498;.1931,1.863,-1.029;2.9013,.3077,.1236;-1.8735,.4798,1.6175;-1.7224,-.342,1.0864;-1.2942,-1.7488,.167;-.3913,-1.9587,.4909;-2.7085,.8418,1.2965;-1.1652,-1.4179,-.7485;2.4247,.2327,.9596;1.6748,.8639,.8836;-.9529,-.7412,-2.4031;-.3021,-1.277,-2.8729;-.5273,.1397,-2.2883;1.2797,-2.2672,1.097;1.7089,-1.3808,1.0764;1.2471,-2.5107,2.0302;.2512,1.9099,.7395;-.5529,1.4582,1.0999;.2976,2.7726,1.1699; 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/ CONF76 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 35 377.2224063344 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) -0.0162224897 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965128 0.000000 0.983272 1.547610 0.000000 3.728258 4.628244 3.328885 0.000000 4.350767 4.656344 3.631565 5.005966 0.000000 4.182698 4.602603 3.606453 4.767373 0.990169 0.000000 4.360514 4.949454 4.085084 4.672616 2.721433 1.734198 0.000000 4.490624 5.216735 4.154251 4.014121 3.068005 2.177182 0.981936 0.000000 4.480655 4.597326 3.856245 5.755939 0.965080 1.554966 3.160198 3.723062 0.000000 3.649529 4.226526 3.562016 4.502712 3.114692 2.198825 0.982066 1.558109 3.416148 0.000000 4.002032 4.864538 3.404749 0.965186 4.355278 4.188716 4.287771 3.598934 5.180225 4.304592 0.000000 3.360010 4.140434 2.617510 1.546357 3.643640 3.610580 4.019236 3.519968 4.402747 3.991920 0.983165 0.000000 2.751757 3.207517 3.159668 4.726416 4.301650 3.595569 2.781642 3.189571 4.390373 1.800170 4.864602 4.503664 0.000000 3.168646 3.731668 3.674892 4.663879 5.071473 4.308992 3.232382 3.433403 5.259669 2.297336 4.939885 4.754176 0.965037 0.000000 1.767614 2.281786 2.252704 4.195308 4.145239 3.612254 3.191068 3.485087 4.254529 2.281128 4.389947 3.928617 0.985003 1.549033 0.000000 5.174703 6.051297 4.770631 3.194870 4.214204 3.566374 2.785396 1.804070 5.060752 3.178761 2.753095 3.163113 4.423055 4.386592 4.529669 0.000000 4.633574 5.529888 4.153636 2.276084 4.072905 3.585181 3.159320 2.255647 4.949985 3.404747 1.769016 2.253218 4.427328 4.433030 4.316653 0.985078 0.000000 5.947334 6.793723 5.440474 3.783461 4.341846 3.796336 3.241960 2.314845 5.236834 3.838600 3.171601 3.589602 5.255979 5.287945 5.368615 0.965024 1.549071 0.000000 2.749330 3.196272 1.770090 3.157409 2.707418 3.014401 4.012704 3.929493 3.195469 3.910795 2.754190 1.772395 4.284171 4.848890 3.592636 4.316649 3.614847 4.711581 0.000000 3.202306 3.583941 2.291894 3.769352 1.723102 2.146837 3.421199 3.474555 2.250660 3.473263 3.222984 2.315679 4.155568 4.829861 3.635782 4.151726 3.629925 4.456163 0.990167 0.000000 3.341720 3.604456 2.381850 3.734874 3.189104 3.713230 4.897133 4.829155 3.575004 4.835245 3.319595 2.370982 5.164916 5.753463 4.423922 5.135056 4.387598 5.436375 0.965175 1.567059 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:-2.4394,.6938,-.871;-3.3146,.7158,-.4648;-1.8408,1.1171,-.2157;.8867,2.0364,-1.8882;.1419,-.2527,2.501;.3366,-.9287,1.8041;.7225,-1.9856,.4845;1.3973,-1.4776,-.0162;-.6017,-.6092,3.0022;-.0777,-1.9751,-.0848;1.3494,1.9712,-1.0437;.6388,1.942,-.3648;-1.58,-1.9124,-1.0746;-1.3449,-2.0574,-1.9992;-1.8992,-.9815,-1.0325;2.6008,-.4776,-.9141;2.1849,.4143,-.9588;3.3927,-.3605,-.3752;-.6149,1.7772,.8772;-.3646,1.0827,1.5371;-.8359,2.5693,1.3826; 1.0498793 0.9493797 0.8351640 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.62D-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 -535.365199516614 -535.378436703520 -0.013237186905 -535.378495367790 -0.000058664270 -535.378506790387 -0.000011422597 -535.378513288365 -0.000006497977 -535.378513331465 -0.000000043100 -535.378513342447 -0.000000010982 -535.378513342693 -0.000000000245 -535.378513343 8 5.334697428279e+02 -2.020762297848e+03 5.746984901418e+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. PT483.500S Mon Apr 24 19:39:10 2023 -19.13079 -19.12397 -19.12369 -19.12219 -19.12130 -19.12111 -19.10954 -1.02679 -1.01547 -1.01367 -1.01136 -1.00181 -0.99853 -0.98841 -0.54221 -0.53289 -0.52979 -0.52835 -0.52831 -0.52691 -0.52069 -0.43320 -0.42509 -0.41813 -0.39656 -0.38934 -0.38717 -0.37242 -0.33089 -0.32546 -0.32442 -0.32271 -0.32165 -0.32021 -0.31259 0.00404 0.04456 0.04841 0.05080 0.07866 0.08506 0.10641 0.11369 0.11591 0.13158 0.13503 0.14318 0.14847 0.15326 0.15652 0.17188 0.17265 0.17875 0.18312 0.19802 0.20896 0.21489 0.21965 0.22833 0.23034 0.24024 0.24833 0.25720 0.26245 0.26718 0.27856 0.28218 0.28834 0.29658 0.30207 0.32333 0.34770 0.37098 0.37597 0.38389 0.42200 0.44203 0.47042 0.48566 0.48948 0.50462 0.51293 0.52577 0.53419 0.54395 0.55117 0.56384 0.56928 0.57555 0.58802 0.59580 0.60045 0.62542 0.62615 0.64369 0.65899 0.67688 0.68045 0.70430 0.72177 0.73079 0.74470 0.76740 0.79253 0.79441 0.82087 0.82503 0.83294 0.83503 0.84752 0.85439 0.85755 0.86335 0.87039 0.88204 0.89120 0.91465 0.92208 0.93074 0.94231 0.94283 0.95150 0.95698 0.96961 0.98736 1.00230 1.01200 1.01659 1.02931 1.04421 1.05468 1.06208 1.06307 1.07278 1.07693 1.09285 1.09630 1.10046 1.10653 1.11947 1.12452 1.13355 1.13925 1.16026 1.16758 1.19383 1.20292 1.21742 1.22270 1.23064 1.24965 1.26511 1.29413 1.31243 1.31982 1.33459 1.34155 1.34597 1.36823 1.38018 1.39342 1.43089 1.43995 1.48669 1.51447 1.52805 1.53326 1.54918 1.55896 1.57543 1.57959 1.58406 1.58911 1.60035 1.61283 1.62149 1.65297 1.68284 1.71848 1.73580 1.77645 1.82664 1.82893 1.86793 1.87696 1.90329 2.00523 2.04581 2.16126 2.20747 2.21626 2.21858 2.22647 2.26299 2.31211 2.31359 2.67183 2.69375 2.70460 2.74097 2.75127 2.75578 2.77307 2.78540 2.80607 2.82042 2.85165 2.88593 2.90716 2.93777 3.08583 3.09935 3.11107 3.13493 3.14616 3.14927 3.15964 3.18636 3.21071 3.24367 3.25047 3.27695 3.28699 3.30418 3.32336 3.32578 3.35049 3.36388 3.37936 3.39526 3.39918 3.42483 3.44048 3.44766 3.46406 3.47365 3.47869 3.49904 3.50185 3.51707 3.54920 3.57566 3.58622 3.59190 3.63428 3.77292 3.77954 3.78928 3.83702 3.86818 3.87557 3.94169 4.00560 4.01289 4.01921 4.03982 4.04264 4.05169 4.12551 4.14025 4.16095 4.18327 4.19691 4.22348 4.24695 4.27073 4.29322 4.30391 4.32015 4.33452 4.35000 4.38145 4.40762 4.62484 4.62980 4.63995 4.64720 4.66128 4.66402 4.74321 4.82352 4.84318 4.84686 4.85627 4.86733 4.88606 4.89235 5.03864 5.04325 5.05380 5.06046 5.07079 5.08213 5.13421 5.13821 5.14286 5.14307 5.16758 5.20183 5.21619 5.27289 5.28044 5.28531 5.28990 5.29550 5.31932 5.32526 5.34305 5.35354 5.36328 5.38118 5.39556 5.40760 5.42133 5.42637 5.43509 5.44784 5.45594 5.46560 5.47270 5.48417 5.57317 5.57564 5.58099 5.58202 5.58342 5.59397 5.59802 5.61185 5.64797 5.66355 5.67783 5.69606 5.70302 5.72588 5.74282 5.77800 5.78690 5.81901 5.85303 5.90665 5.94207 5.95310 6.91865 6.93019 6.93599 6.97483 6.98554 6.99334 6.99704 7.00341 7.00885 7.01791 7.03961 7.07819 7.10141 7.14335 14.37941 14.38168 14.38669 14.38879 14.38918 14.39088 14.39212 14.39764 14.39976 14.40731 14.41392 14.41598 14.42613 14.43388 14.43654 14.44422 14.45087 14.45759 14.46661 14.47881 14.49439 14.66252 14.66609 14.66839 14.67194 14.67505 14.67650 14.70049 15.04959 15.05756 15.06451 15.06664 15.06784 15.06932 15.07481 50.00136 50.00542 50.00575 50.01404 50.02425 50.05098 50.07555 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 -0.802879 0.300503 0.491130 0.295637 -0.825023 0.516390 -0.917312 0.464217 0.296779 0.468303 -0.790094 0.485357 -0.786042 0.295523 0.489161 -0.796086 0.498082 0.295297 -0.769032 0.493270 0.296821 -0.00000 -3.9973 4.5903 1.0119 6.1704 -41.7625 -53.4143 -41.6846 -4.0297 -4.5537 5.0150 3.8579 -7.7938 3.9359 -4.0297 -4.5537 5.0150 -8.5650 41.3978 -7.0140 -17.9340 10.6453 23.1175 -25.2492 0.3831 4.5197 -6.2596 -562.2230 -716.2201 -443.4483 -53.6254 17.8171 -47.0304 60.3388 -46.1668 1.8505 -291.7215 -245.5168 -145.1495 6.0445 -13.8865 27.6625 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3785133 RMSD=8.197e-09 Dipole=0.2652407,2.4008679,-0.2424056 Quadrupole=-3.1480709,4.0374767,-0.8894058,-6.4951636,-1.9409356,-0.259785 PG=C01 [X(H14O7)] 0 0.1895610081 1.7300604578 -2.0032456139 0 -0.3934469588 2.4167055036 -2.3497881014 0 0.1931405901 1.8630251708 -1.029012148 0 2.9012815219 0.3077311862 0.1235970628 0 -1.8734674124 0.4798451783 1.6175346241 0 -1.7224334335 -0.3420300609 1.0863624105 0 -1.2942189869 -1.7487765991 0.1670475778 0 -0.3913327852 -1.9587454385 0.4909424298 0 -2.708526676 0.841769753 1.2964961581 0 -1.1651788688 -1.4178686778 -0.7485409529 0 2.424725443 0.2327226091 0.9595706358 0 1.6747561183 0.8638966693 0.883555526 0 -0.9528605704 -0.7412010142 -2.4031270327 0 -0.3020614467 -1.2769837407 -2.8729073382 0 -0.527324463 0.1396819601 -2.2882556832 0 1.2796811163 -2.2671836646 1.0969519977 0 1.7089498232 -1.3807952057 1.0763723848 0 1.2471468291 -2.5106578164 2.0301904258 0 0.2511886969 1.9098841775 0.7395051252 0 -0.5528761953 1.4582093411 1.0999218411 0 0.2975818541 2.7725548946 1.169864483