Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF50 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:-.5181,-.976,-1.8355;-.265,-1.561,-1.09;.3197,-.5293,-2.0728;1.1802,1.1623,.7332;-1.8567,.3823,2.072;-1.8927,.654,1.1294;-1.5985,1.1081,-.5413;-1.2731,.3227,-1.0513;-1.8996,1.2094,2.5623;-2.2771,1.5182,-1.0862;1.1248,1.8376,.0349;.1826,1.8224,-.203;.3012,-2.492,.3283;-.4928,-2.8836,.7039;.519,-1.753,.9338;1.8779,.411,-2.2008;2.5219,-.2392,-1.9049;1.6914,.9506,-1.402;.7568,-.2907,1.9027;-.187,-.052,2.0661;1.1504,-.4124,2.7725; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071460/Gau-21518.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071460/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF5 #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/ CONF50 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 R23 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 11 13 13 15 16 16 19 19 2 3 8 13 16 11 19 6 9 20 7 8 10 12 12 18 14 15 19 17 18 20 21 0.9808 0.9786 1.6945 1.7886 1.8244 0.9729 1.9127 0.9816 0.9625 1.7252 1.7562 0.9914 0.962 1.9486 0.972 1.7811 0.9617 0.9799 1.7702 0.9619 0.9818 0.9871 0.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 11 6 6 9 6 6 6 8 8 10 4 4 12 7 2 2 14 3 3 17 4 4 4 15 15 20 1 1 1 4 5 5 5 7 7 7 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 19 19 19 3 8 8 19 9 20 20 8 10 12 10 12 12 12 18 18 11 14 15 15 17 18 18 15 20 21 20 21 21 103.6281 102.7313 98.2666 162.4601 104.4524 95.847 105.1373 109.8462 122.0636 94.7445 106.1349 94.571 125.9333 102.7064 102.4315 95.9196 159.1211 105.0913 99.6634 104.4341 101.6461 93.6653 104.3874 108.8205 97.4205 123.9279 99.3182 116.4293 105.7861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 13 11 5 1 1 5 1 13 11 5 2 3 6 8 15 18 20 2 3 6 8 15 18 20 13 16 7 7 19 16 19 13 16 7 7 19 16 19 4 12 4 4 3 1 1 4 12 4 4 3 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.3511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.9337 168.4563 172.5604 174.2101 172.254 171.0428 181.3807 174.6406 177.5928 179.0845 174.8017 178.2388 177.3485 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 D39 D40 D41 D42 D43 D44 D45 D46 2 2 2 3 3 3 3 3 8 8 2 2 8 8 19 19 11 11 11 9 9 9 20 20 20 6 6 6 9 9 9 6 8 10 4 18 4 4 12 12 2 2 2 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 13 13 13 13 16 16 16 16 11 11 19 19 19 7 7 7 7 7 7 19 19 19 19 19 19 12 12 12 12 12 16 16 16 16 19 19 19 19 19 19 6 10 12 6 10 12 14 15 14 15 17 18 17 18 12 18 15 20 21 8 10 12 8 10 12 4 15 21 4 15 21 11 11 11 7 7 3 17 3 17 4 20 21 4 20 21 -13.7918 -150.1023 81.2359 -119.1004 104.5892 -24.0726 172.7328 65.09 72.0289 -35.6139 28.9619 -75.767 132.5687 27.8398 12.9573 -86.1315 61.8205 -40.7064 -155.4305 162.7525 -70.1185 67.6011 57.4936 -175.3774 -37.6577 37.3949 -72.0093 166.2436 -68.5246 -177.9288 60.3241 66.1352 -44.2534 -157.9725 -35.4106 68.7853 68.7387 -33.0091 -35.0055 -136.7533 -28.4255 71.7655 -175.495 -135.3776 -35.1866 77.553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 392.5696522339 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= 2.74D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 22 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00159 0.00233 0.00267 0.00389 0.00518 0.00723 0.00764 0.00814 0.01089 0.01544 0.01662 0.01814 0.02404 0.02768 0.02991 0.03782 0.03924 0.04423 0.04533 0.04746 0.04881 0.05256 0.05432 0.05634 0.05729 0.06083 0.06178 0.06365 0.06574 0.06725 0.07026 0.07060 0.07467 0.08026 0.08339 0.08493 0.08919 0.09700 0.10574 0.10734 0.12109 0.15090 0.45743 0.46347 0.48307 0.48551 0.48728 0.49386 0.50242 0.50816 0.53681 0.54951 0.55006 0.55071 0.55100 0.64640 -3.63672188e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A41 A42 A43 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 D39 D40 D41 D42 D43 D44 D45 D46 1.85487 1.85282 3.30415 3.43524 3.47860 1.84646 3.55570 1.85761 1.82403 3.33777 3.36797 1.86998 1.82302 3.55537 1.84646 3.39223 1.82376 1.85646 3.38673 1.82341 1.86076 1.86463 1.82395 1.81523 1.79480 1.72256 2.86470 1.83388 1.70531 1.90560 1.96080 2.13405 1.54845 1.86087 1.66719 2.23756 1.79910 1.80371 1.69494 2.83538 1.92221 1.76282 1.83148 1.91451 1.63493 1.83596 1.88914 1.64422 2.15782 1.75462 2.06343 1.85350 3.03853 2.95793 2.99031 2.96229 3.02628 2.98332 2.91907 3.17965 3.10617 3.07079 3.13469 3.08790 3.06885 3.08271 -0.15340 -2.59650 1.38938 -1.99626 1.84382 -0.45348 3.05163 1.12775 1.28523 -0.63866 0.60812 -1.24695 2.41857 0.56350 0.19644 -1.56122 1.03863 -0.75113 -2.71701 2.91239 -1.10413 1.26333 0.98008 -3.03644 -0.66899 0.64020 -1.24863 2.85511 -1.23754 -3.12637 0.97736 1.27706 -0.68343 -2.71179 -0.70803 1.13387 1.18451 -0.73838 -0.63766 -2.56055 -0.42219 1.27445 -2.99473 -2.39727 -0.70062 1.31338 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00000 0.00001 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 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00012 -0.00013 -0.00001 0.00004 -0.00000 -0.00000 -0.00014 -0.00007 -0.00000 -0.00000 -0.00035 0.00002 -0.00013 -0.00000 0.00001 -0.00013 -0.00000 -0.00000 -0.00000 -0.00001 0.00008 0.00010 0.00006 0.00005 -0.00004 0.00007 -0.00001 0.00006 0.00005 0.00006 -0.00001 -0.00010 -0.00008 -0.00003 0.00019 0.00012 -0.00003 -0.00009 -0.00000 -0.00002 -0.00023 0.00012 -0.00004 0.00007 0.00007 0.00005 -0.00009 -0.00013 0.00005 -0.00016 0.00002 -0.00008 0.00003 0.00004 -0.00038 -0.00006 -0.00031 0.00032 -0.00003 0.00001 -0.00020 0.00031 -0.00014 0.00024 0.00014 0.00028 0.00013 0.00002 0.00016 -0.00051 -0.00039 -0.00059 -0.00048 -0.00029 -0.00029 -0.00015 -0.00015 -0.00014 -0.00031 0.00003 0.00008 -0.00004 -0.00022 -0.00011 -0.00013 -0.00022 -0.00011 -0.00012 0.00001 -0.00006 0.00008 0.00005 -0.00002 0.00011 -0.00003 -0.00010 0.00005 0.00013 0.00036 -0.00022 0.00009 -0.00021 0.00010 0.00047 0.00052 0.00042 0.00060 0.00065 0.00055 0.00001 0.00001 0.00004 0.00007 0.00003 0.00003 -0.00015 0.00000 0.00001 0.00000 0.00015 0.00000 0.00000 0.00010 0.00001 -0.00014 0.00001 0.00001 0.00010 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00007 0.00002 0.00007 -0.00000 -0.00002 0.00006 0.00010 -0.00001 0.00002 0.00004 -0.00005 -0.00009 -0.00011 -0.00005 -0.00004 0.00010 -0.00004 -0.00004 -0.00001 -0.00000 -0.00009 -0.00002 0.00002 -0.00009 0.00008 0.00001 -0.00004 -0.00002 0.00004 -0.00001 -0.00011 -0.00003 0.00000 0.00017 0.00006 0.00010 0.00004 0.00002 0.00011 -0.00003 0.00006 0.00019 0.00005 -0.00004 0.00005 0.00007 -0.00003 0.00007 -0.00010 -0.00008 -0.00011 -0.00009 -0.00005 0.00001 -0.00012 -0.00006 -0.00007 0.00001 0.00000 0.00002 0.00008 0.00007 0.00027 0.00013 0.00004 0.00024 0.00010 0.00003 0.00001 0.00012 0.00000 -0.00002 0.00009 0.00009 -0.00001 0.00002 -0.00006 -0.00014 -0.00000 -0.00000 0.00012 0.00012 0.00005 -0.00004 -0.00008 0.00011 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00006 -0.00011 0.00002 -0.00011 0.00000 0.00001 -0.00014 0.00008 -0.00000 0.00000 -0.00024 0.00002 -0.00027 0.00001 0.00002 -0.00004 0.00001 0.00002 0.00002 0.00000 0.00007 0.00003 0.00009 0.00011 -0.00004 0.00005 0.00005 0.00016 0.00004 0.00008 0.00003 -0.00015 -0.00017 -0.00014 0.00014 0.00008 0.00006 -0.00012 -0.00004 -0.00003 -0.00024 0.00003 -0.00006 0.00009 -0.00002 0.00013 -0.00007 -0.00017 0.00003 -0.00012 0.00001 -0.00020 -0.00000 0.00004 -0.00021 -0.00000 -0.00021 0.00035 -0.00002 0.00012 -0.00023 0.00037 0.00005 0.00029 0.00009 0.00033 0.00019 -0.00001 0.00023 -0.00061 -0.00047 -0.00070 -0.00057 -0.00034 -0.00028 -0.00027 -0.00021 -0.00021 -0.00030 0.00003 0.00010 0.00004 -0.00016 0.00016 0.00000 -0.00018 0.00014 -0.00002 0.00004 -0.00005 0.00019 0.00005 -0.00004 0.00020 0.00005 -0.00011 0.00008 0.00007 0.00021 -0.00022 0.00009 -0.00010 0.00021 0.00052 0.00047 0.00033 0.00071 0.00067 0.00053 1.85487 1.85282 3.30418 3.43518 3.47849 1.84648 3.55559 1.85761 1.82403 3.33763 3.36805 1.86998 1.82302 3.55512 1.84648 3.39196 1.82377 1.85648 3.38669 1.82341 1.86078 1.86465 1.82395 1.81530 1.79483 1.72265 2.86481 1.83384 1.70536 1.90565 1.96096 2.13409 1.54853 1.86089 1.66704 2.23739 1.79896 1.80385 1.69502 2.83545 1.92209 1.76278 1.83145 1.91427 1.63496 1.83590 1.88922 1.64420 2.15795 1.75454 2.06326 1.85353 3.03842 2.95794 2.99011 2.96229 3.02633 2.98311 2.91907 3.17943 3.10653 3.07077 3.13481 3.08767 3.06922 3.08276 -0.15310 -2.59641 1.38971 -1.99607 1.84381 -0.45325 3.05102 1.12728 1.28452 -0.63922 0.60778 -1.24723 2.41830 0.56329 0.19623 -1.56152 1.03866 -0.75103 -2.71697 2.91224 -1.10397 1.26333 0.97990 -3.03631 -0.66901 0.64024 -1.24868 2.85530 -1.23749 -3.12641 0.97757 1.27711 -0.68353 -2.71171 -0.70796 1.13409 1.18429 -0.73829 -0.63776 -2.56033 -0.42168 1.27492 -2.99440 -2.39656 -0.69996 1.31390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001506 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.754900e-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 R23 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 11 13 13 15 16 16 19 19 2 3 8 13 16 11 19 6 9 20 7 8 10 12 12 18 14 15 19 17 18 20 21 0.9816 0.9805 1.7485 1.8178 1.8408 0.9771 1.8816 0.983 0.9652 1.7663 1.7823 0.9896 0.9647 1.8814 0.9771 1.7951 0.9651 0.9824 1.7922 0.9649 0.9847 0.9867 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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 11 6 6 9 6 6 6 8 8 10 4 4 12 7 2 2 14 3 3 17 4 4 4 15 15 20 1 1 1 4 5 5 5 7 7 7 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 19 19 19 3 8 8 19 9 20 20 8 10 12 10 12 12 12 18 18 11 14 15 15 17 18 18 15 20 21 20 21 21 104.0047 102.8346 98.6954 164.1352 105.0734 97.707 109.1827 112.3457 122.272 88.7197 106.6198 95.523 128.2027 103.0811 103.3451 97.113 162.4554 110.1346 101.0022 104.9361 109.6932 93.6745 105.1927 108.2396 94.207 123.6341 100.5322 118.2257 106.1977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 5 1 13 11 5 1 1 5 1 13 11 2 3 6 8 15 18 20 2 3 6 8 15 18 13 16 7 7 19 16 19 13 16 7 7 19 16 4 12 4 4 3 1 1 4 12 4 4 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.4769 171.332 169.7266 173.3932 170.9315 167.2504 182.1803 177.9706 175.9432 179.6047 176.9234 175.8321 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 D39 D40 D41 D42 D43 D44 D45 2 2 2 3 3 3 3 3 8 8 2 2 8 8 19 19 11 11 11 9 9 9 20 20 20 6 6 6 9 9 9 6 8 10 4 18 4 4 12 12 2 2 2 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 13 13 7 7 7 7 7 7 13 13 13 13 16 16 16 16 11 11 19 19 19 7 7 7 7 7 7 19 19 19 19 19 19 12 12 12 12 12 16 16 16 16 19 19 19 19 19 6 10 12 6 10 12 14 15 14 15 17 18 17 18 12 18 15 20 21 8 10 12 8 10 12 4 15 21 4 15 21 11 11 11 7 7 3 17 3 17 4 20 21 4 20 -8.7891 -148.7685 79.6056 -114.3774 105.6432 -25.9827 174.8455 64.6152 73.638 -36.5923 34.8428 -71.4448 138.574 32.2864 11.2551 -89.4511 59.509 -43.0368 -155.6731 166.8678 -63.2618 72.3832 56.1542 -173.9754 -38.3304 36.6809 -71.5412 163.5855 -70.9059 -179.1279 55.9987 73.1701 -39.1575 -155.3742 -40.5671 64.9662 67.8674 -42.3061 -36.535 -146.7085 -24.1899 73.0206 -171.5856 -137.3533 -40.1428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185809839 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:-.5181,-.976,-1.8355;-.265,-1.561,-1.0901;.3197,-.5293,-2.0727;1.1802,1.1623,.7332;-1.8567,.3823,2.072;-1.8927,.654,1.1294;-1.5985,1.1081,-.5413;-1.2731,.3227,-1.0513;-1.8995,1.2094,2.5623;-2.2771,1.5181,-1.0862;1.1249,1.8376,.0349;.1826,1.8224,-.203;.3012,-2.492,.3283;-.4928,-2.8837,.7039;.5189,-1.753,.9338;1.8779,.411,-2.2008;2.5219,-.2392,-1.9049;1.6914,.9506,-1.402;.7568,-.2907,1.9027;-.187,-.052,2.0661;1.1504,-.4124,2.7725; 0.000000 0.980825 0.000000 0.978646 1.540161 0.000000 3.748910 3.581781 3.387465 0.000000 4.348038 4.038393 4.769364 3.409350 0.000000 3.652009 3.532962 4.068029 3.139745 0.981639 0.000000 2.680584 3.033737 2.950547 3.057491 2.724563 1.756214 0.000000 1.694517 2.136809 2.075091 3.147629 3.177965 2.291159 0.991415 0.000000 5.101453 4.866891 5.425091 3.582249 0.962490 1.536753 3.119836 3.773180 0.000000 3.142626 3.678272 3.450862 3.922892 3.382493 2.409041 0.961998 1.561548 3.680919 0.000000 3.756835 3.840276 3.269936 0.972906 3.893255 3.421188 2.877648 3.037232 3.991121 3.596114 0.000000 3.314684 3.526324 3.007546 1.518965 3.377629 2.728987 1.948582 2.255613 3.515337 2.631069 0.971964 0.000000 2.766128 1.788563 3.101221 3.780252 3.994785 3.918172 4.162413 3.507671 4.851208 4.972847 4.416946 4.348600 0.000000 3.176234 2.240436 3.730032 4.378301 3.794496 3.828283 4.325210 3.737664 4.710179 5.075818 5.035305 4.840016 0.961723 0.000000 3.057507 2.178881 3.252180 2.996073 3.390949 3.412902 3.852999 3.385320 4.156543 4.753786 3.750632 3.766832 0.979889 1.534569 0.000000 2.792466 3.116820 1.824399 3.107909 5.674919 5.036527 3.914695 3.355205 6.131308 4.442031 2.756883 2.976122 4.160459 4.991199 4.044159 0.000000 3.128801 3.190311 2.227585 3.274741 5.947654 5.430844 4.544518 3.930176 6.450087 5.175830 3.166681 3.552410 3.872148 4.784062 3.789666 0.961879 0.000000 2.963337 3.198905 2.126351 2.205698 4.998091 4.397945 3.404243 3.050429 5.355123 4.021251 1.781144 2.115249 4.096081 4.889481 3.760333 0.981796 1.535722 0.000000 4.008612 3.407974 4.006510 1.912689 2.704038 2.917214 3.671149 3.636287 3.121126 4.627048 2.855456 3.037907 2.744422 3.117992 1.770178 4.311343 4.197151 3.651776 0.000000 4.023161 3.499224 4.196982 2.262853 1.725242 2.070055 3.183847 3.322364 2.184052 4.095187 3.068737 2.966268 3.035096 3.157114 2.161904 4.762806 4.810634 4.069573 0.987132 0.000000 4.933078 4.271073 4.917345 2.576773 3.188282 3.619078 4.566221 4.586424 3.460783 5.510402 3.543673 3.845115 3.319606 3.617477 2.361474 5.093200 4.877390 4.424611 0.962478 1.554906 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:1.3183,.6688,1.554;.8135,1.3661,1.0838;1.9489,.3457,.8788;-.0294,-.86,-1.5925;-2.7323,-.4586,.4463;-1.9443,-.834,.8955;-.3635,-1.4125,1.396;.2474,-.6443,1.5355;-3.1814,-1.2225,.0706;-.248,-1.9877,2.1584;.5359,-1.6073,-1.3306;.2559,-1.7766,-.4153;-.1049,2.5284,.0816;-.832,2.8201,.6394;-.5183,1.9072,-.5535;2.8519,-.3282,-.556;2.9342,.4493,-1.1163;2.0666,-.8006,-.9081;-1.2387,.6206,-1.5328;-1.8658,.2463,-.8686;-1.7816,.9011,-2.2763; 1.3122849 0.9848904 0.8895876 -19.12816 -19.12511 -19.12490 -19.12249 -19.12131 -19.11882 -19.11176 -1.02995 -1.01935 -1.01665 -1.01341 -1.00630 -1.00008 -0.99162 -0.54457 -0.53851 -0.53182 -0.52913 -0.52813 -0.52122 -0.52017 -0.43760 -0.42374 -0.41053 -0.40094 -0.39654 -0.39594 -0.37425 -0.32905 -0.32735 -0.32342 -0.32271 -0.32133 -0.31698 -0.31451 0.00744 0.04604 0.05129 0.06042 0.08151 0.09531 0.10582 0.11328 0.11748 0.13957 0.14428 0.15091 0.15257 0.15566 0.16866 0.17073 0.17869 0.19271 0.19495 0.20681 0.21202 0.21673 0.22476 0.23388 0.24540 0.24910 0.25644 0.26223 0.26566 0.27284 0.27984 0.28168 0.29221 0.29632 0.32093 0.36986 0.38145 0.41433 0.42175 0.45203 0.46161 0.49005 0.50249 0.51476 0.53510 0.54050 0.55301 0.56051 0.57583 0.57898 0.59350 0.61444 0.64117 0.65086 0.66226 0.67661 0.91610 0.94664 0.95038 0.97284 0.97435 0.98993 1.00277 1.01920 1.02658 1.03370 1.04278 1.04903 1.06229 1.07633 1.08325 1.09023 1.09207 1.10190 1.11767 1.12186 1.13864 1.20033 1.21814 1.25188 1.26277 1.27628 1.29517 1.30048 1.31950 1.32490 1.35037 1.37602 1.38808 1.40160 1.41904 1.43516 1.44726 1.45237 1.47541 1.50759 1.52104 1.53340 1.58918 1.60049 1.61200 1.61346 1.66021 1.68051 1.68428 1.68901 1.70606 1.72677 1.77609 1.79264 1.84265 1.85838 2.01564 2.03318 2.04191 2.06022 2.06121 2.21297 2.26585 2.29779 2.29938 2.32932 2.34894 2.40243 2.40964 2.46518 2.53490 2.57940 2.61928 2.63694 2.64075 2.69885 2.70549 2.71697 2.72977 2.75462 2.77112 2.79183 2.82334 2.85480 3.06112 3.07913 3.08469 3.09586 3.10927 3.12052 3.12162 3.12903 3.14132 3.14289 3.15991 3.18293 3.19215 3.21521 3.29363 3.30891 3.32303 3.32997 3.33869 3.36793 3.38418 3.67778 3.69161 3.71456 3.71808 3.72357 3.74529 3.77280 3.90288 3.90574 3.91620 3.92519 3.94308 3.94906 3.95593 4.99951 5.00894 5.01929 5.02498 5.03993 5.05780 5.06676 5.36193 5.38564 5.41216 5.43060 5.45942 5.46879 5.49833 5.65168 5.66157 5.67991 5.68605 5.70275 5.71167 5.75089 49.87713 49.88535 49.90557 49.91575 49.93416 49.94364 49.98077 1-A. -6.3226 -0.3118 -1.4261 6.4890 -51.5971 -48.8723 -44.7431 3.9614 2.1727 -10.8246 -3.1930 -0.4681 3.6611 3.9614 2.1727 -10.8246 -45.4015 -11.5091 -11.1879 -28.7357 5.1665 -31.3135 -18.4435 1.0648 25.6992 -9.1854 -929.1923 -582.0289 -383.2583 102.2557 41.1145 -19.1410 -24.6894 8.9878 -76.9514 -195.0767 -197.9644 -143.6263 -30.3697 -3.3448 -11.6768 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:-.497,-1.0083,-1.8772;-.2764,-1.5905,-1.1184;.3514,-.5661,-2.0915;1.1237,1.1007,.7684;-1.8275,.4738,2.0803;-1.8518,.7391,1.1341;-1.6172,1.1205,-.5909;-1.3101,.3368,-1.1112;-1.9224,1.2975,2.5745;-2.2979,1.5533,-1.12;1.052,1.7816,.0713;.1068,1.7481,-.1742;.2624,-2.5284,.3426;-.4901,-2.9814,.7426;.4785,-1.7991,.9643;1.8772,.4561,-2.217;2.6497,-.0871,-2.0189;1.69,.9511,-1.3866;.7847,-.3294,1.9432;-.1403,-.046,2.1372;1.2195,-.4331,2.7987; 0.000000 0.981553 0.000000 0.980469 1.546144 0.000000 3.751464 3.572508 3.399001 0.000000 4.430484 4.110912 4.820093 3.289903 0.000000 3.735954 3.603251 4.118573 3.019621 0.983006 0.000000 2.727867 3.070163 2.995291 3.059473 2.756494 1.782254 0.000000 1.748480 2.187031 2.129989 3.168479 3.236066 2.344501 0.989551 0.000000 5.212152 4.968707 5.514980 3.546761 0.965234 1.546439 3.185066 3.857733 0.000000 3.221589 3.737718 3.529134 3.934237 3.410131 2.437852 0.964699 1.567142 3.722373 0.000000 3.738977 3.814672 3.268075 0.977104 3.746718 3.263220 2.828449 3.010856 3.917583 3.562775 0.000000 3.295835 3.490693 3.015146 1.530240 3.232429 2.562484 1.881419 2.208466 3.446251 2.591398 0.977104 0.000000 2.795562 1.817850 3.127898 3.754083 4.049691 3.971489 4.209370 3.577034 4.938788 5.035349 4.390156 4.310422 0.000000 3.279778 2.333194 3.817646 4.389572 3.939103 3.981194 4.458103 3.888344 4.869936 5.225087 5.051278 4.854419 0.965091 0.000000 3.106685 2.225159 3.297680 2.977115 3.424738 3.449870 3.915975 3.473975 4.236226 4.826141 3.734697 3.743934 0.982398 1.544422 0.000000 2.810104 3.167561 1.840794 3.145698 5.673770 5.021509 3.911017 3.375763 6.172776 4.454084 2.770237 2.996010 4.250477 5.116626 4.142824 0.000000 3.281821 3.410745 2.348757 3.392430 6.096202 5.557715 4.658729 4.084549 6.627292 5.289428 3.227074 3.638261 4.151675 5.085436 4.067557 0.964905 0.000000 2.977058 3.224645 2.142529 2.233111 4.961843 4.352417 3.405785 3.074711 5.372130 4.041985 1.795092 2.147433 4.139423 4.974998 3.815458 0.984671 1.548743 0.000000 4.086509 3.477093 4.064835 1.881594 2.736251 2.957601 3.780635 3.763111 3.220777 4.736085 2.834096 3.042902 2.769511 3.177989 1.792180 4.372413 4.385885 3.680593 0.000000 4.143578 3.606056 4.288899 2.187787 1.766271 2.133471 3.314319 3.473726 2.274151 4.221676 3.004986 2.936466 3.089507 3.268644 2.198182 4.825112 5.005989 4.094078 0.986719 0.000000 5.014106 4.349836 4.968404 2.546334 3.259194 3.684798 4.685076 4.719970 3.593969 5.627983 3.517335 3.851485 3.367244 3.693760 2.404102 5.136136 5.037323 4.433211 0.965191 1.560943 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:1.4292,.6009,1.5438;.8874,1.3195,1.152;2.017,.3204,.8109;-.1499,-.7178,-1.5932;-2.7125,-.542,.4625;-1.9037,-.9399,.8548;-.2914,-1.5078,1.3591;.3318,-.7603,1.5381;-3.211,-1.2873,.1053;-.1698,-2.1453,2.0728;.4077,-1.4917,-1.3815;.1648,-1.693,-.4567;-.1052,2.5498,.2545;-.8085,2.8876,.8225;-.562,1.9793,-.402;2.8412,-.366,-.6851;3.0563,.3499,-1.2952;2.0122,-.7644,-1.0367;-1.3058,.7632,-1.4882;-1.9311,.3229,-.8646;-1.8401,1.0778,-2.2278; 1.2877928 0.9744027 0.8756190 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= 2.76D-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 -2.48751288e+00 -1.22679804e-01 -5.61074668e-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 -0.001691240 -0.000661483 -0.001569821 0.000300190 -0.001443594 0.001105621 0.001678600 0.000865862 -0.001068252 0.000025412 -0.002678229 0.002954896 -0.000617811 -0.002177413 0.000928916 0.000082991 0.000780833 -0.002750626 0.001592305 0.000922056 0.001600226 0.000019275 -0.000383629 -0.000641637 -0.000692910 0.002291343 0.002310197 -0.002197423 0.001372609 -0.001156733 0.002071816 0.002307124 -0.001209485 -0.004009454 -0.000130798 -0.000669721 0.001725218 -0.001342606 -0.002796661 -0.002815232 -0.002259998 0.001313700 0.000875289 0.002402739 0.001993414 -0.001070246 0.000369238 -0.002807814 0.002870827 -0.002326641 0.000231999 -0.000362532 0.001741796 0.001921434 0.001566668 0.000442161 -0.002499191 -0.000942816 0.000325527 0.000515159 0.001591073 -0.000416899 0.002294381 0.004009454 0.001703931 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360855595037 -535.360855918477 -0.000000323440 -535.360855919721 -0.000000001244 -535.360855921908 -0.000000002187 -535.360855922012 -0.000000000104 -535.360855922022 -0.000000000010 -535.360855922 6 5.335133137996e+02 -2.045650915603e+03 5.868796720176e+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) PT4630.400S Mon Apr 24 17:34:34 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 -0.809246 0.415088 0.392899 0.344269 -0.719843 0.411440 -0.781964 0.424360 0.314276 0.347124 -0.685302 0.342500 -0.718761 0.308557 0.402477 -0.728089 0.308861 0.412259 -0.747595 0.420453 0.346237 -0.00000 -19.13040 -19.12809 -19.12538 -19.12310 -19.12147 -19.11637 -19.11228 -1.02831 -1.01844 -1.01473 -1.01103 -1.00539 -0.99826 -0.99127 -0.54508 -0.54039 -0.53169 -0.53014 -0.52869 -0.51933 -0.51827 -0.43700 -0.42312 -0.40785 -0.39821 -0.39533 -0.39338 -0.37300 -0.33031 -0.32853 -0.32352 -0.32307 -0.32127 -0.31562 -0.31461 0.00718 0.04583 0.04999 0.05976 0.08077 0.09559 0.10609 0.11262 0.11770 0.13897 0.14211 0.15056 0.15179 0.15597 0.16664 0.16890 0.17846 0.19170 0.19352 0.20276 0.20864 0.21669 0.22404 0.23203 0.24466 0.24979 0.25570 0.26338 0.26605 0.27118 0.27832 0.27992 0.28444 0.28929 0.32180 0.36109 0.37421 0.40059 0.40527 0.44567 0.45553 0.48645 0.50281 0.51134 0.53692 0.53907 0.55292 0.55722 0.57183 0.57744 0.58981 0.60899 0.63103 0.64210 0.65249 0.66537 0.92293 0.94906 0.95741 0.97238 0.98552 0.99659 1.00402 1.02178 1.02744 1.03566 1.03743 1.04902 1.05737 1.07619 1.07900 1.08422 1.09020 1.10115 1.10760 1.11579 1.13101 1.20603 1.23004 1.25065 1.26156 1.27858 1.28324 1.29503 1.31039 1.31875 1.33967 1.37162 1.38094 1.39875 1.41191 1.42706 1.44228 1.44850 1.47778 1.49233 1.51545 1.53735 1.58739 1.59383 1.61003 1.62381 1.65024 1.67686 1.67850 1.69760 1.71143 1.72189 1.77452 1.78788 1.83929 1.85038 2.01437 2.03034 2.03821 2.05123 2.05686 2.20427 2.25641 2.28744 2.29727 2.31854 2.34154 2.38417 2.39221 2.43809 2.52967 2.56404 2.58805 2.59985 2.60789 2.68008 2.70074 2.70729 2.71879 2.73850 2.77117 2.77520 2.80645 2.83439 3.06386 3.07812 3.08617 3.09138 3.10294 3.11101 3.11779 3.13140 3.13844 3.14422 3.15865 3.16833 3.18146 3.20852 3.29143 3.30074 3.31681 3.31832 3.33301 3.36018 3.38013 3.68775 3.69189 3.70968 3.71427 3.72042 3.73801 3.75734 3.89941 3.90111 3.91067 3.92024 3.93455 3.94036 3.94937 4.99737 5.00328 5.01270 5.02028 5.03115 5.05151 5.06784 5.34630 5.37483 5.39844 5.42710 5.45401 5.45496 5.48877 5.64322 5.65097 5.66814 5.67545 5.69330 5.71293 5.73578 49.86960 49.87623 49.89768 49.90828 49.92965 49.93771 49.96957 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 -0.790040 0.405125 0.390704 0.347105 -0.728389 0.414306 -0.770911 0.411622 0.317707 0.352458 -0.697621 0.348575 -0.719485 0.312130 0.397986 -0.732884 0.313896 0.405463 -0.737425 0.412479 0.347200 -0.00000 -2.48492699e+00 -7.56550957e-02 -5.91219419e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3161 -0.1923 -1.5027 6.4952 -49.1410 -46.8117 -44.7922 3.1568 1.1282 -11.3693 -2.2261 0.1033 2.1228 3.1568 1.1282 -11.3693 -43.2616 -12.7985 -11.6482 -30.8923 6.1120 -35.7143 -16.1470 4.3900 26.8292 -8.9752 -884.5609 -569.9967 -394.4476 102.3328 27.2880 -23.1184 -28.8623 3.3267 -76.4260 -196.8112 -195.8989 -136.4396 -33.9060 -4.0114 -16.3429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3608559 4.426E-9 1.377E-5 3.5504314,-3.8449134,0.294482,-7.3453911,3.3481492,-1.1734239 C01 [X(H14O7)] -0.7190914 0.2846923 2.4355665 -0.000004254 0.000010935 -0.000009851 -0.000003636 -0.000004702 0.000003875 0.000014638 0.000007973 -0.000004976 -0.000024434 -0.000027321 0.000005654 0.000010214 -0.000024975 0.000008987 -0.000007283 0.000002872 -0.000000868 -0.000020119 -0.000018100 0.000011379 0.000008669 0.000003785 -0.000002152 -0.000004076 -0.000002633 0.000007502 -0.000001601 0.000013126 0.000005393 0.000022068 0.000043826 -0.000019905 -0.000007919 -0.000024336 0.000019149 0.000015178 -0.000003311 -0.000019588 -0.000006542 -0.000005916 -0.000009156 0.000011876 0.000005631 0.000007396 -0.000013600 0.000011166 -0.000021529 0.000005340 0.000004511 0.000003984 -0.000005467 0.000018139 0.000019469 0.000026250 0.000002622 -0.000006274 -0.000017477 0.000005635 -0.000002777 0.000002176 -0.000018929 0.000004287 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:-.497,-1.0083,-1.8772;-.2764,-1.5905,-1.1184;.3514,-.5661,-2.0915;1.1237,1.1007,.7684;-1.8275,.4738,2.0803;-1.8518,.7391,1.1341;-1.6172,1.1205,-.5909;-1.3101,.3368,-1.1111;-1.9224,1.2975,2.5745;-2.2979,1.5533,-1.12;1.052,1.7816,.0713;.1068,1.7481,-.1742;.2624,-2.5284,.3426;-.4901,-2.9814,.7426;.4785,-1.7991,.9643;1.8772,.4561,-2.217;2.6497,-.0871,-2.0189;1.69,.9511,-1.3866;.7847,-.3294,1.9432;-.1403,-.046,2.1372;1.2195,-.4331,2.7987; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF50 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:-.497,-1.0083,-1.8772;-.2764,-1.5905,-1.1184;.3514,-.5661,-2.0915;1.1237,1.1007,.7684;-1.8275,.4738,2.0803;-1.8518,.7391,1.1341;-1.6172,1.1205,-.5909;-1.3101,.3368,-1.1112;-1.9224,1.2975,2.5745;-2.2979,1.5533,-1.12;1.052,1.7816,.0713;.1068,1.7481,-.1742;.2624,-2.5284,.3426;-.4901,-2.9814,.7426;.4785,-1.7991,.9643;1.8772,.4561,-2.217;2.6497,-.0871,-2.0189;1.69,.9511,-1.3866;.7847,-.3294,1.9432;-.1403,-.046,2.1372;1.2195,-.4331,2.7987; Optimization 7H2O-solo/ CONF50 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/CONF50/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 R23 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 11 13 13 15 16 16 19 19 2 3 8 13 16 11 19 6 9 20 7 8 10 12 12 18 14 15 19 17 18 20 21 0.9816 0.9805 1.7485 1.8178 1.8408 0.9771 1.8816 0.983 0.9652 1.7663 1.7823 0.9896 0.9647 1.8814 0.9771 1.7951 0.9651 0.9824 1.7922 0.9649 0.9847 0.9867 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|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 11 6 6 9 6 6 6 8 8 10 4 4 12 7 2 2 14 3 3 17 4 4 4 15 15 20 1 1 1 4 5 5 5 7 7 7 7 7 7 11 11 11 12 13 13 13 16 16 16 19 19 19 19 19 19 3 8 8 19 9 20 20 8 10 12 10 12 12 12 18 18 11 14 15 15 17 18 18 15 20 21 20 21 21 104.0047 102.8346 98.6954 164.1352 105.0734 97.707 109.1827 112.3457 122.272 88.7197 106.6198 95.523 128.2027 103.0811 103.3451 97.113 162.4554 110.1346 101.0022 104.9361 109.6932 93.6745 105.1927 108.2396 94.207 123.6341 100.5322 118.2257 106.1977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 13 11 5 1 1 5 1 13 11 5 2 3 6 8 15 18 20 2 3 6 8 15 18 20 13 16 7 7 19 16 19 13 16 7 7 19 16 19 4 12 4 4 3 1 1 4 12 4 4 3 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.4769 171.332 169.7266 173.3932 170.9315 167.2504 182.1803 177.9706 175.9432 179.6047 176.9234 175.8321 176.6262 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 D39 D40 D41 D42 D43 D44 D45 D46 2 2 2 3 3 3 3 3 8 8 2 2 8 8 19 19 11 11 11 9 9 9 20 20 20 6 6 6 9 9 9 6 8 10 4 18 4 4 12 12 2 2 2 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 13 13 13 13 16 16 16 16 11 11 19 19 19 7 7 7 7 7 7 19 19 19 19 19 19 12 12 12 12 12 16 16 16 16 19 19 19 19 19 19 6 10 12 6 10 12 14 15 14 15 17 18 17 18 12 18 15 20 21 8 10 12 8 10 12 4 15 21 4 15 21 11 11 11 7 7 3 17 3 17 4 20 21 4 20 21 -8.7891 -148.7685 79.6056 -114.3774 105.6432 -25.9827 174.8455 64.6152 73.638 -36.5923 34.8428 -71.4448 138.574 32.2864 11.2551 -89.4511 59.509 -43.0368 -155.6731 166.8678 -63.2618 72.3832 56.1542 -173.9754 -38.3304 36.6809 -71.5412 163.5855 -70.9059 -179.1279 55.9987 73.1701 -39.1575 -155.3742 -40.5671 64.9662 67.8674 -42.3061 -36.535 -146.7085 -24.1899 73.0206 -171.5856 -137.3533 -40.1428 75.251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00036 0.00040 0.00055 0.00079 0.00083 0.00171 0.00218 0.00270 0.00328 0.00447 0.00484 0.00540 0.00599 0.00634 0.00778 0.00826 0.00876 0.00942 0.00982 0.01077 0.01128 0.01224 0.01248 0.01321 0.01393 0.01400 0.01494 0.01592 0.01640 0.01666 0.01719 0.01815 0.01924 0.01979 0.02035 0.04645 0.04771 0.04987 0.05174 0.05545 0.06174 0.06376 0.40235 0.40874 0.43392 0.43574 0.43872 0.44544 0.45280 0.46105 0.47046 0.52612 0.52688 0.52729 0.52748 0.52852 Angle between quadratic step and forces= 73.47 degrees. 1 2 3 0.00203878 0.00000428 0.00000000 0.00000589 0.00000311 0.00000311 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A41 A42 A43 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 D39 D40 D41 D42 D43 D44 D45 D46 1.85487 1.85282 3.30415 3.43524 3.47860 1.84646 3.55570 1.85761 1.82403 3.33777 3.36797 1.86998 1.82302 3.55537 1.84646 3.39223 1.82376 1.85646 3.38673 1.82341 1.86076 1.86463 1.82395 1.81523 1.79480 1.72256 2.86470 1.83388 1.70531 1.90560 1.96080 2.13405 1.54845 1.86087 1.66719 2.23756 1.79910 1.80371 1.69494 2.83538 1.92221 1.76282 1.83148 1.91451 1.63493 1.83596 1.88914 1.64422 2.15782 1.75462 2.06343 1.85350 3.03853 2.95793 2.99031 2.96229 3.02628 2.98332 2.91907 3.17965 3.10617 3.07079 3.13469 3.08790 3.06885 3.08271 -0.15340 -2.59650 1.38938 -1.99626 1.84382 -0.45348 3.05163 1.12775 1.28523 -0.63866 0.60812 -1.24695 2.41857 0.56350 0.19644 -1.56122 1.03863 -0.75113 -2.71701 2.91239 -1.10413 1.26333 0.98008 -3.03644 -0.66899 0.64020 -1.24863 2.85511 -1.23754 -3.12637 0.97736 1.27706 -0.68343 -2.71179 -0.70803 1.13387 1.18451 -0.73838 -0.63766 -2.56055 -0.42219 1.27445 -2.99473 -2.39727 -0.70062 1.31338 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00000 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00020 -0.00009 -0.00022 -0.00000 0.00078 -0.00009 0.00002 -0.00024 0.00061 -0.00001 -0.00000 -0.00095 0.00011 -0.00058 0.00003 0.00007 -0.00015 0.00002 0.00008 0.00006 0.00001 0.00009 -0.00121 0.00051 -0.00102 -0.00004 0.00051 -0.00002 0.00338 0.00331 -0.00172 0.00017 -0.00079 -0.00491 -0.00028 -0.00020 0.00016 0.00200 -0.00234 0.00060 -0.00004 -0.00046 -0.00020 -0.00007 -0.00078 -0.00108 0.00306 0.00013 -0.00168 -0.00003 0.00021 -0.00014 -0.00057 -0.00023 0.00056 0.00008 0.00049 -0.00098 0.00057 -0.00030 0.00088 0.00016 0.00039 0.00010 0.00260 -0.00547 0.00044 0.00261 -0.00547 0.00044 -0.00245 -0.00182 -0.00279 -0.00216 0.00039 0.00059 -0.00075 -0.00056 -0.00439 -0.00442 0.00205 0.00242 0.00217 -0.00315 0.00485 -0.00150 -0.00317 0.00483 -0.00152 0.00183 0.00271 0.00469 0.00164 0.00252 0.00451 0.00371 0.00049 0.00342 -0.00131 -0.00153 0.00142 0.00200 0.00168 0.00226 0.00232 0.00110 0.00034 0.00458 0.00336 0.00260 0.00004 0.00003 0.00020 -0.00009 -0.00022 -0.00000 0.00078 -0.00009 0.00002 -0.00024 0.00061 -0.00001 -0.00000 -0.00095 0.00011 -0.00058 0.00003 0.00007 -0.00015 0.00002 0.00008 0.00006 0.00001 0.00009 -0.00121 0.00051 -0.00102 -0.00004 0.00051 -0.00002 0.00337 0.00330 -0.00172 0.00015 -0.00079 -0.00490 -0.00028 -0.00020 0.00016 0.00200 -0.00234 0.00059 -0.00004 -0.00046 -0.00020 -0.00007 -0.00078 -0.00108 0.00306 0.00012 -0.00168 -0.00003 0.00022 -0.00014 -0.00057 -0.00023 0.00056 0.00007 0.00049 -0.00099 0.00057 -0.00030 0.00088 0.00016 0.00039 0.00009 0.00261 -0.00547 0.00044 0.00261 -0.00546 0.00044 -0.00245 -0.00182 -0.00279 -0.00216 0.00039 0.00058 -0.00075 -0.00056 -0.00439 -0.00442 0.00205 0.00242 0.00217 -0.00316 0.00486 -0.00150 -0.00318 0.00484 -0.00152 0.00182 0.00271 0.00469 0.00164 0.00252 0.00451 0.00370 0.00049 0.00342 -0.00131 -0.00153 0.00142 0.00200 0.00168 0.00226 0.00232 0.00110 0.00034 0.00458 0.00336 0.00260 1.85491 1.85285 3.30435 3.43514 3.47838 1.84646 3.55648 1.85752 1.82405 3.33752 3.36858 1.86997 1.82302 3.55442 1.84657 3.39165 1.82379 1.85653 3.38658 1.82343 1.86084 1.86469 1.82396 1.81531 1.79359 1.72307 2.86368 1.83384 1.70582 1.90558 1.96418 2.13734 1.54673 1.86102 1.66640 2.23266 1.79882 1.80351 1.69510 2.83738 1.91987 1.76341 1.83144 1.91404 1.63472 1.83589 1.88835 1.64314 2.16088 1.75474 2.06175 1.85347 3.03875 2.95779 2.98974 2.96206 3.02684 2.98339 2.91956 3.17866 3.10674 3.07049 3.13557 3.08805 3.06924 3.08280 -0.15079 -2.60197 1.38982 -1.99366 1.83836 -0.45304 3.04918 1.12593 1.28244 -0.64081 0.60851 -1.24636 2.41782 0.56295 0.19205 -1.56564 1.04068 -0.74871 -2.71484 2.90923 -1.09927 1.26182 0.97690 -3.03160 -0.67051 0.64203 -1.24592 2.85980 -1.23590 -3.12385 0.98187 1.28076 -0.68294 -2.70837 -0.70934 1.13234 1.18593 -0.73638 -0.63598 -2.55828 -0.41987 1.27555 -2.99439 -2.39269 -0.69726 1.31598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.006494 0.002039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.795758e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.9066740608 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) -0.0182100078 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981553 0.000000 0.980469 1.546144 0.000000 3.751464 3.572508 3.399001 0.000000 4.430484 4.110912 4.820093 3.289903 0.000000 3.735954 3.603251 4.118573 3.019621 0.983006 0.000000 2.727867 3.070163 2.995291 3.059473 2.756494 1.782254 0.000000 1.748480 2.187031 2.129989 3.168479 3.236066 2.344501 0.989551 0.000000 5.212152 4.968707 5.514980 3.546761 0.965234 1.546439 3.185066 3.857733 0.000000 3.221589 3.737718 3.529134 3.934237 3.410131 2.437852 0.964699 1.567142 3.722373 0.000000 3.738977 3.814672 3.268075 0.977104 3.746718 3.263220 2.828449 3.010856 3.917583 3.562775 0.000000 3.295835 3.490693 3.015146 1.530240 3.232429 2.562484 1.881419 2.208466 3.446251 2.591398 0.977104 0.000000 2.795562 1.817850 3.127898 3.754083 4.049691 3.971489 4.209370 3.577034 4.938788 5.035349 4.390156 4.310422 0.000000 3.279778 2.333194 3.817646 4.389572 3.939103 3.981194 4.458103 3.888344 4.869936 5.225087 5.051278 4.854419 0.965091 0.000000 3.106685 2.225159 3.297680 2.977115 3.424738 3.449870 3.915975 3.473975 4.236226 4.826141 3.734697 3.743934 0.982398 1.544422 0.000000 2.810104 3.167561 1.840794 3.145698 5.673770 5.021509 3.911017 3.375763 6.172776 4.454084 2.770237 2.996010 4.250477 5.116626 4.142824 0.000000 3.281821 3.410745 2.348757 3.392430 6.096202 5.557715 4.658729 4.084549 6.627292 5.289428 3.227074 3.638261 4.151675 5.085436 4.067557 0.964905 0.000000 2.977058 3.224645 2.142529 2.233111 4.961843 4.352417 3.405785 3.074711 5.372130 4.041985 1.795092 2.147433 4.139423 4.974998 3.815458 0.984671 1.548743 0.000000 4.086509 3.477093 4.064835 1.881594 2.736251 2.957601 3.780635 3.763111 3.220777 4.736085 2.834096 3.042902 2.769511 3.177989 1.792180 4.372413 4.385885 3.680593 0.000000 4.143578 3.606056 4.288899 2.187787 1.766271 2.133471 3.314319 3.473726 2.274151 4.221676 3.004986 2.936466 3.089507 3.268644 2.198182 4.825112 5.005989 4.094078 0.986719 0.000000 5.014106 4.349836 4.968404 2.546334 3.259194 3.684798 4.685076 4.719970 3.593969 5.627983 3.517335 3.851485 3.367244 3.693760 2.404102 5.136136 5.037323 4.433211 0.965191 1.560943 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:1.4292,.6009,1.5438;.8874,1.3195,1.152;2.017,.3204,.8109;-.1499,-.7178,-1.5932;-2.7125,-.542,.4625;-1.9037,-.9399,.8548;-.2914,-1.5078,1.3591;.3318,-.7603,1.5381;-3.211,-1.2873,.1053;-.1698,-2.1453,2.0728;.4077,-1.4917,-1.3815;.1648,-1.693,-.4567;-.1052,2.5498,.2545;-.8085,2.8876,.8225;-.562,1.9793,-.402;2.8412,-.366,-.6851;3.0563,.3499,-1.2952;2.0122,-.7644,-1.0367;-1.3058,.7632,-1.4882;-1.9311,.3229,-.8646;-1.8401,1.0778,-2.2278; 1.2877928 0.9744027 0.8756190 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= 2.76D-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 -535.360855922019 -535.360855922 1 5.335133152995e+02 -2.045650931062e+03 5.868796859769e+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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.96D+01 1.22D+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= 9.99D-01 1.37D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.04D-02 1.59D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.08D-05 4.97D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.04D-08 1.72D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.10D-11 6.39D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.89D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.119 0.884 75.902 0.321 -0.745 75.183 71.265 0.723 70.516 0.632 -1.424 70.330 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1843.200S Mon Apr 24 17:38:26 2023 -19.13040 -19.12809 -19.12538 -19.12310 -19.12147 -19.11637 -19.11228 -1.02831 -1.01844 -1.01473 -1.01103 -1.00539 -0.99826 -0.99127 -0.54508 -0.54039 -0.53169 -0.53014 -0.52869 -0.51933 -0.51827 -0.43700 -0.42312 -0.40785 -0.39821 -0.39533 -0.39338 -0.37300 -0.33031 -0.32853 -0.32352 -0.32307 -0.32127 -0.31562 -0.31461 0.00718 0.04583 0.04999 0.05976 0.08077 0.09559 0.10609 0.11262 0.11770 0.13897 0.14211 0.15056 0.15179 0.15597 0.16664 0.16890 0.17846 0.19170 0.19352 0.20276 0.20864 0.21669 0.22404 0.23203 0.24466 0.24979 0.25570 0.26338 0.26605 0.27118 0.27832 0.27992 0.28444 0.28929 0.32180 0.36109 0.37421 0.40059 0.40527 0.44567 0.45553 0.48645 0.50281 0.51134 0.53692 0.53907 0.55292 0.55722 0.57183 0.57744 0.58981 0.60899 0.63103 0.64210 0.65249 0.66537 0.92293 0.94906 0.95741 0.97238 0.98552 0.99659 1.00402 1.02178 1.02744 1.03566 1.03743 1.04902 1.05737 1.07619 1.07900 1.08422 1.09020 1.10115 1.10760 1.11579 1.13101 1.20603 1.23004 1.25065 1.26156 1.27858 1.28324 1.29503 1.31039 1.31875 1.33967 1.37162 1.38094 1.39875 1.41191 1.42706 1.44228 1.44850 1.47778 1.49233 1.51545 1.53735 1.58739 1.59383 1.61003 1.62381 1.65024 1.67686 1.67850 1.69760 1.71143 1.72189 1.77452 1.78788 1.83929 1.85038 2.01437 2.03034 2.03821 2.05123 2.05686 2.20427 2.25641 2.28744 2.29727 2.31854 2.34154 2.38417 2.39221 2.43809 2.52967 2.56404 2.58805 2.59985 2.60789 2.68008 2.70074 2.70729 2.71879 2.73850 2.77117 2.77520 2.80645 2.83439 3.06386 3.07812 3.08617 3.09138 3.10294 3.11101 3.11779 3.13140 3.13844 3.14422 3.15865 3.16833 3.18146 3.20852 3.29143 3.30074 3.31681 3.31832 3.33301 3.36018 3.38013 3.68775 3.69189 3.70968 3.71427 3.72042 3.73801 3.75734 3.89941 3.90111 3.91067 3.92024 3.93455 3.94036 3.94937 4.99737 5.00328 5.01270 5.02028 5.03115 5.05151 5.06784 5.34630 5.37483 5.39844 5.42710 5.45401 5.45496 5.48877 5.64322 5.65097 5.66814 5.67545 5.69330 5.71293 5.73578 49.86960 49.87623 49.89768 49.90828 49.92965 49.93771 49.96957 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 -0.790040 0.405125 0.390704 0.347105 -0.728389 0.414306 -0.770911 0.411622 0.317707 0.352458 -0.697621 0.348575 -0.719485 0.312130 0.397986 -0.732884 0.313896 0.405463 -0.737426 0.412479 0.347200 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 0.005789 0.003624 -0.006830 -0.001941 -0.009369 -0.013526 0.022254 0.00000 -2.48492705e+00 -7.56552045e-02 -5.91219531e-01 7.71186180e+01 8.83774093e-01 7.59019523e+01 3.21260977e-01 -7.44897465e-01 7.51832916e+01 -12.7214 -0.0015 -0.0012 -0.0009 8.2088 14.1332 32.3272 39.4701 45.7179 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 30.9389 38.3020 45.6208 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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:-.497,-1.0083,-1.8772;-.2764,-1.5905,-1.1184;.3514,-.5661,-2.0915;1.1237,1.1007,.7684;-1.8275,.4738,2.0803;-1.8518,.7391,1.1341;-1.6172,1.1205,-.5909;-1.3101,.3368,-1.1111;-1.9224,1.2975,2.5745;-2.2979,1.5533,-1.12;1.052,1.7816,.0713;.1068,1.7481,-.1742;.2624,-2.5284,.3426;-.4901,-2.9814,.7426;.4785,-1.7991,.9643;1.8772,.4561,-2.217;2.6497,-.0871,-2.0189;1.69,.9511,-1.3866;.7847,-.3294,1.9432;-.1403,-.046,2.1372;1.2195,-.4331,2.7987; 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:-.497,-1.0083,-1.8772;-.2764,-1.5905,-1.1184;.3514,-.5661,-2.0915;1.1237,1.1007,.7684;-1.8275,.4738,2.0803;-1.8518,.7391,1.1341;-1.6172,1.1205,-.5909;-1.3101,.3368,-1.1112;-1.9224,1.2975,2.5745;-2.2979,1.5533,-1.12;1.052,1.7816,.0713;.1068,1.7481,-.1742;.2624,-2.5284,.3426;-.4901,-2.9814,.7426;.4785,-1.7991,.9643;1.8772,.4561,-2.217;2.6497,-.0871,-2.0189;1.69,.9511,-1.3866;.7847,-.3294,1.9432;-.1403,-.046,2.1372;1.2195,-.4331,2.7987; 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/ CONF50 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 35 389.9066740608 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) -0.0182100078 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981553 0.000000 0.980469 1.546144 0.000000 3.751464 3.572508 3.399001 0.000000 4.430484 4.110912 4.820093 3.289903 0.000000 3.735954 3.603251 4.118573 3.019621 0.983006 0.000000 2.727867 3.070163 2.995291 3.059473 2.756494 1.782254 0.000000 1.748480 2.187031 2.129989 3.168479 3.236066 2.344501 0.989551 0.000000 5.212152 4.968707 5.514980 3.546761 0.965234 1.546439 3.185066 3.857733 0.000000 3.221589 3.737718 3.529134 3.934237 3.410131 2.437852 0.964699 1.567142 3.722373 0.000000 3.738977 3.814672 3.268075 0.977104 3.746718 3.263220 2.828449 3.010856 3.917583 3.562775 0.000000 3.295835 3.490693 3.015146 1.530240 3.232429 2.562484 1.881419 2.208466 3.446251 2.591398 0.977104 0.000000 2.795562 1.817850 3.127898 3.754083 4.049691 3.971489 4.209370 3.577034 4.938788 5.035349 4.390156 4.310422 0.000000 3.279778 2.333194 3.817646 4.389572 3.939103 3.981194 4.458103 3.888344 4.869936 5.225087 5.051278 4.854419 0.965091 0.000000 3.106685 2.225159 3.297680 2.977115 3.424738 3.449870 3.915975 3.473975 4.236226 4.826141 3.734697 3.743934 0.982398 1.544422 0.000000 2.810104 3.167561 1.840794 3.145698 5.673770 5.021509 3.911017 3.375763 6.172776 4.454084 2.770237 2.996010 4.250477 5.116626 4.142824 0.000000 3.281821 3.410745 2.348757 3.392430 6.096202 5.557715 4.658729 4.084549 6.627292 5.289428 3.227074 3.638261 4.151675 5.085436 4.067557 0.964905 0.000000 2.977058 3.224645 2.142529 2.233111 4.961843 4.352417 3.405785 3.074711 5.372130 4.041985 1.795092 2.147433 4.139423 4.974998 3.815458 0.984671 1.548743 0.000000 4.086509 3.477093 4.064835 1.881594 2.736251 2.957601 3.780635 3.763111 3.220777 4.736085 2.834096 3.042902 2.769511 3.177989 1.792180 4.372413 4.385885 3.680593 0.000000 4.143578 3.606056 4.288899 2.187787 1.766271 2.133471 3.314319 3.473726 2.274151 4.221676 3.004986 2.936466 3.089507 3.268644 2.198182 4.825112 5.005989 4.094078 0.986719 0.000000 5.014106 4.349836 4.968404 2.546334 3.259194 3.684798 4.685076 4.719970 3.593969 5.627983 3.517335 3.851485 3.367244 3.693760 2.404102 5.136136 5.037323 4.433211 0.965191 1.560943 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:1.4292,.6009,1.5438;.8874,1.3195,1.152;2.017,.3204,.8109;-.1499,-.7178,-1.5932;-2.7125,-.542,.4625;-1.9037,-.9399,.8548;-.2914,-1.5078,1.3591;.3318,-.7603,1.5381;-3.211,-1.2873,.1053;-.1698,-2.1453,2.0728;.4077,-1.4917,-1.3815;.1648,-1.693,-.4567;-.1052,2.5498,.2545;-.8085,2.8876,.8225;-.562,1.9793,-.402;2.8412,-.366,-.6851;3.0563,.3499,-1.2952;2.0122,-.7644,-1.0367;-1.3058,.7632,-1.4882;-1.9311,.3229,-.8646;-1.8401,1.0778,-2.2278; 1.2877928 0.9744027 0.8756190 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= 2.76D-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 -535.360855922027 -535.360855922 1 5.335133130876e+02 -2.045650930324e+03 5.868796874515e+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. PT43.300S Mon Apr 24 17:38:31 2023 -19.13040 -19.12809 -19.12538 -19.12310 -19.12147 -19.11637 -19.11228 -1.02831 -1.01844 -1.01473 -1.01103 -1.00539 -0.99826 -0.99127 -0.54508 -0.54039 -0.53169 -0.53014 -0.52869 -0.51933 -0.51827 -0.43700 -0.42312 -0.40785 -0.39821 -0.39533 -0.39338 -0.37300 -0.33031 -0.32853 -0.32352 -0.32307 -0.32127 -0.31562 -0.31461 0.00718 0.04583 0.04999 0.05976 0.08077 0.09559 0.10609 0.11262 0.11770 0.13897 0.14211 0.15056 0.15179 0.15597 0.16664 0.16890 0.17846 0.19170 0.19352 0.20276 0.20864 0.21669 0.22404 0.23203 0.24466 0.24979 0.25570 0.26338 0.26605 0.27118 0.27832 0.27992 0.28444 0.28929 0.32180 0.36109 0.37421 0.40059 0.40527 0.44567 0.45553 0.48645 0.50281 0.51134 0.53692 0.53907 0.55292 0.55722 0.57183 0.57744 0.58981 0.60899 0.63103 0.64210 0.65249 0.66537 0.92293 0.94906 0.95741 0.97238 0.98552 0.99659 1.00402 1.02178 1.02744 1.03566 1.03743 1.04902 1.05737 1.07619 1.07900 1.08422 1.09020 1.10115 1.10760 1.11579 1.13101 1.20603 1.23004 1.25065 1.26156 1.27858 1.28324 1.29503 1.31039 1.31875 1.33967 1.37162 1.38094 1.39875 1.41191 1.42706 1.44228 1.44850 1.47778 1.49233 1.51545 1.53735 1.58739 1.59383 1.61003 1.62381 1.65024 1.67686 1.67850 1.69760 1.71143 1.72189 1.77452 1.78788 1.83929 1.85038 2.01437 2.03034 2.03821 2.05123 2.05686 2.20427 2.25641 2.28744 2.29727 2.31854 2.34154 2.38417 2.39221 2.43809 2.52967 2.56404 2.58805 2.59985 2.60789 2.68008 2.70074 2.70729 2.71879 2.73850 2.77117 2.77520 2.80645 2.83439 3.06386 3.07812 3.08617 3.09138 3.10294 3.11101 3.11779 3.13140 3.13844 3.14422 3.15865 3.16833 3.18146 3.20852 3.29143 3.30074 3.31681 3.31832 3.33301 3.36018 3.38013 3.68775 3.69189 3.70968 3.71427 3.72042 3.73801 3.75734 3.89941 3.90111 3.91067 3.92024 3.93455 3.94036 3.94937 4.99737 5.00328 5.01270 5.02028 5.03115 5.05151 5.06784 5.34630 5.37483 5.39844 5.42710 5.45401 5.45496 5.48877 5.64322 5.65097 5.66814 5.67545 5.69330 5.71293 5.73578 49.86960 49.87623 49.89768 49.90828 49.92965 49.93771 49.96957 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 -0.790040 0.405125 0.390704 0.347105 -0.728389 0.414306 -0.770911 0.411622 0.317707 0.352458 -0.697621 0.348575 -0.719485 0.312130 0.397986 -0.732884 0.313896 0.405463 -0.737425 0.412479 0.347200 -0.00000 -6.3161 -0.1923 -1.5027 6.4952 -49.1410 -46.8117 -44.7922 3.1568 1.1282 -11.3693 -2.2261 0.1033 2.1228 3.1568 1.1282 -11.3693 -43.2616 -12.7985 -11.6482 -30.8923 6.1120 -35.7143 -16.1470 4.3900 26.8292 -8.9752 -884.5609 -569.9967 -394.4476 102.3328 27.2880 -23.1184 -28.8623 3.3267 -76.4260 -196.8112 -195.8989 -136.4396 -33.9060 -4.0114 -16.3429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3608559 RMSD=1.012e-09 Dipole=-0.7190914,0.2846922,2.4355664 Quadrupole=3.5504316,-3.8449137,0.294482,-7.345391,3.3481494,-1.1734239 PG=C01 [X(H14O7)] 0 -0.4969889341 -1.0082881803 -1.877236743 0 -0.2763742264 -1.5905359786 -1.1184464625 0 0.351444475 -0.5660589958 -2.0915101235 0 1.1236793591 1.100677041 0.7683596191 0 -1.8274504698 0.473796048 2.0803494959 0 -1.8518185772 0.7391106625 1.1341389066 0 -1.6171763388 1.1205315223 -0.5909385188 0 -1.3100734884 0.3367720756 -1.1111495292 0 -1.922390036 1.2974768283 2.5745281234 0 -2.2979303954 1.5533223217 -1.1200047825 0 1.0519938945 1.7816489605 0.0713151084 0 0.1068454307 1.7481121081 -0.1742486712 0 0.262365612 -2.5283782097 0.342644996 0 -0.490081401 -2.9814131205 0.7426247054 0 0.4785024422 -1.7990734136 0.9643411516 0 1.8771979999 0.4561246474 -2.2169670661 0 2.6496985055 -0.087080574 -2.0189468082 0 1.6900357502 0.9510555351 -1.3865510779 0 0.7846646511 -0.3294017164 1.9432386355 0 -0.1403491006 -0.0459784077 2.1372376038 0 1.2194984201 -0.4331035868 2.7986683692 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:-.497,-1.0083,-1.8772;-.2764,-1.5905,-1.1184;.3514,-.5661,-2.0915;1.1237,1.1007,.7684;-1.8275,.4738,2.0803;-1.8518,.7391,1.1341;-1.6172,1.1205,-.5909;-1.3101,.3368,-1.1112;-1.9224,1.2975,2.5745;-2.2979,1.5533,-1.12;1.052,1.7816,.0713;.1068,1.7481,-.1742;.2624,-2.5284,.3426;-.4901,-2.9814,.7426;.4785,-1.7991,.9643;1.8772,.4561,-2.217;2.6497,-.0871,-2.0189;1.69,.9511,-1.3866;.7847,-.3294,1.9432;-.1403,-.046,2.1372;1.2195,-.4331,2.7987; 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/ CONF50 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 35 389.9066740608 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) -0.0182100078 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981553 0.000000 0.980469 1.546144 0.000000 3.751464 3.572508 3.399001 0.000000 4.430484 4.110912 4.820093 3.289903 0.000000 3.735954 3.603251 4.118573 3.019621 0.983006 0.000000 2.727867 3.070163 2.995291 3.059473 2.756494 1.782254 0.000000 1.748480 2.187031 2.129989 3.168479 3.236066 2.344501 0.989551 0.000000 5.212152 4.968707 5.514980 3.546761 0.965234 1.546439 3.185066 3.857733 0.000000 3.221589 3.737718 3.529134 3.934237 3.410131 2.437852 0.964699 1.567142 3.722373 0.000000 3.738977 3.814672 3.268075 0.977104 3.746718 3.263220 2.828449 3.010856 3.917583 3.562775 0.000000 3.295835 3.490693 3.015146 1.530240 3.232429 2.562484 1.881419 2.208466 3.446251 2.591398 0.977104 0.000000 2.795562 1.817850 3.127898 3.754083 4.049691 3.971489 4.209370 3.577034 4.938788 5.035349 4.390156 4.310422 0.000000 3.279778 2.333194 3.817646 4.389572 3.939103 3.981194 4.458103 3.888344 4.869936 5.225087 5.051278 4.854419 0.965091 0.000000 3.106685 2.225159 3.297680 2.977115 3.424738 3.449870 3.915975 3.473975 4.236226 4.826141 3.734697 3.743934 0.982398 1.544422 0.000000 2.810104 3.167561 1.840794 3.145698 5.673770 5.021509 3.911017 3.375763 6.172776 4.454084 2.770237 2.996010 4.250477 5.116626 4.142824 0.000000 3.281821 3.410745 2.348757 3.392430 6.096202 5.557715 4.658729 4.084549 6.627292 5.289428 3.227074 3.638261 4.151675 5.085436 4.067557 0.964905 0.000000 2.977058 3.224645 2.142529 2.233111 4.961843 4.352417 3.405785 3.074711 5.372130 4.041985 1.795092 2.147433 4.139423 4.974998 3.815458 0.984671 1.548743 0.000000 4.086509 3.477093 4.064835 1.881594 2.736251 2.957601 3.780635 3.763111 3.220777 4.736085 2.834096 3.042902 2.769511 3.177989 1.792180 4.372413 4.385885 3.680593 0.000000 4.143578 3.606056 4.288899 2.187787 1.766271 2.133471 3.314319 3.473726 2.274151 4.221676 3.004986 2.936466 3.089507 3.268644 2.198182 4.825112 5.005989 4.094078 0.986719 0.000000 5.014106 4.349836 4.968404 2.546334 3.259194 3.684798 4.685076 4.719970 3.593969 5.627983 3.517335 3.851485 3.367244 3.693760 2.404102 5.136136 5.037323 4.433211 0.965191 1.560943 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:1.4292,.6009,1.5438;.8874,1.3195,1.152;2.017,.3204,.8109;-.1499,-.7178,-1.5932;-2.7125,-.542,.4625;-1.9037,-.9399,.8548;-.2914,-1.5078,1.3591;.3318,-.7603,1.5381;-3.211,-1.2873,.1053;-.1698,-2.1453,2.0728;.4077,-1.4917,-1.3815;.1648,-1.693,-.4567;-.1052,2.5498,.2545;-.8085,2.8876,.8225;-.562,1.9793,-.402;2.8412,-.366,-.6851;3.0563,.3499,-1.2952;2.0122,-.7644,-1.0367;-1.3058,.7632,-1.4882;-1.9311,.3229,-.8646;-1.8401,1.0778,-2.2278; 1.2877928 0.9744027 0.8756190 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= 2.76D-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 -535.360855922026 -535.360855922 1 5.335133130876e+02 -2.045650930324e+03 5.868796874515e+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 7.8689 157.56 0.0096 0.000 33 36 -0.10966 34 36 -0.27863 35 36 0.61870 -535.071679454 2 Singlet-A 7.8865 157.21 0.0871 0.000 34 36 0.62714 35 36 0.28863 3 Singlet-A 7.9865 155.24 0.0124 0.000 31 36 0.16698 32 36 0.33871 33 36 0.55566 4 Singlet-A 8.0441 154.13 0.0604 0.000 31 36 0.52946 32 36 0.27091 33 36 -0.29238 33 37 -0.10796 5 Singlet-A 8.0649 153.73 0.0672 0.000 31 36 -0.38801 32 36 0.52269 33 36 -0.19033 6 Singlet-A 8.1633 151.88 0.0604 0.000 30 36 0.67394 7 Singlet-A 8.2538 150.21 0.2181 0.000 29 36 0.67803 8 Singlet-A 8.9005 139.30 0.0268 0.000 32 37 -0.10336 33 36 -0.14892 33 37 0.27871 34 37 -0.30735 35 36 -0.10943 35 37 0.46978 9 Singlet-A 9.0286 137.32 0.0269 0.000 34 37 0.53866 35 37 0.39791 35 38 -0.10838 10 Singlet-A 9.0733 136.65 0.0104 0.000 32 36 0.10710 32 39 -0.10335 33 37 0.17931 33 38 -0.16081 33 39 -0.10323 34 37 0.19900 34 38 0.15297 35 38 0.53427 11 Singlet-A 9.1198 135.95 0.0205 0.000 31 36 0.10250 31 37 0.22245 32 38 0.16884 33 37 0.39461 34 37 0.13325 34 38 -0.37282 35 37 -0.19107 12 Singlet-A 9.1328 135.76 0.0103 0.000 30 38 -0.13689 31 37 -0.22217 31 38 -0.19235 32 37 -0.28686 33 37 0.30985 34 37 0.12160 34 38 0.23456 35 37 -0.20696 35 38 -0.17001 13 Singlet-A 9.1614 135.33 0.0109 0.000 29 36 -0.11499 29 38 -0.16394 31 37 0.29233 31 38 0.14973 31 39 0.12487 31 40 -0.11697 32 37 0.24772 32 38 -0.12304 33 37 0.16241 34 38 0.32165 35 38 -0.22098 35 39 0.10690 14 Singlet-A 9.1834 135.01 0.0212 0.000 28 36 0.10089 31 37 0.22550 31 38 -0.15952 32 38 0.33664 32 39 0.15082 33 38 0.19561 33 39 0.10345 34 38 0.30410 34 39 -0.11919 35 38 0.21267 35 39 -0.13361 15 Singlet-A 9.2443 134.12 0.0121 0.000 28 36 -0.14287 29 37 -0.18556 29 38 0.13374 30 36 0.11058 30 37 0.21174 31 37 -0.14679 31 38 0.43100 32 37 -0.10464 32 38 0.12097 33 38 0.21083 33 39 -0.12591 34 39 -0.11148 16 Singlet-A 9.2895 133.47 0.0272 0.000 29 37 0.11343 29 38 0.19183 30 37 -0.22195 30 38 0.31847 30 39 -0.13908 31 37 -0.23919 32 37 0.26784 33 37 0.13585 34 38 0.19248 35 38 -0.10914 35 39 -0.12699 17 Singlet-A 9.3036 133.27 0.0176 0.000 29 38 -0.10739 30 37 0.13804 30 38 -0.22963 30 39 0.11566 31 37 -0.25736 31 38 -0.12729 32 37 0.43422 34 38 -0.10606 34 39 -0.13783 35 38 0.13239 35 39 -0.18221 18 Singlet-A 9.3516 132.58 0.0346 0.000 28 36 0.35426 29 38 0.14142 30 37 0.29738 30 38 0.12665 31 38 -0.10153 32 37 0.12732 32 38 0.10282 33 37 0.10503 35 39 0.37923 19 Singlet-A 9.3638 132.41 0.0008 0.000 29 38 -0.16018 30 37 -0.26260 30 38 -0.16543 31 37 -0.11691 32 38 0.16165 32 39 0.11587 33 38 0.27778 34 39 0.27823 35 38 0.10045 35 39 0.34037 20 Singlet-A 9.4014 131.88 0.0091 0.000 29 37 0.12740 29 38 0.20949 31 37 0.10607 31 38 -0.14348 32 38 -0.29447 33 38 0.37867 34 39 -0.28057 35 39 0.17056 PT1729.300S Mon Apr 24 17:42:10 2023 -19.13040 -19.12809 -19.12538 -19.12310 -19.12147 -19.11637 -19.11228 -1.02831 -1.01844 -1.01473 -1.01103 -1.00539 -0.99826 -0.99127 -0.54508 -0.54039 -0.53169 -0.53014 -0.52869 -0.51933 -0.51827 -0.43700 -0.42312 -0.40785 -0.39821 -0.39533 -0.39338 -0.37300 -0.33031 -0.32853 -0.32352 -0.32307 -0.32127 -0.31562 -0.31461 0.00718 0.04583 0.04999 0.05976 0.08077 0.09559 0.10609 0.11262 0.11770 0.13897 0.14211 0.15056 0.15179 0.15597 0.16664 0.16890 0.17846 0.19170 0.19352 0.20276 0.20864 0.21669 0.22404 0.23203 0.24466 0.24979 0.25570 0.26338 0.26605 0.27118 0.27832 0.27992 0.28444 0.28929 0.32180 0.36109 0.37421 0.40059 0.40527 0.44567 0.45553 0.48645 0.50281 0.51134 0.53692 0.53907 0.55292 0.55722 0.57183 0.57744 0.58981 0.60899 0.63103 0.64210 0.65249 0.66537 0.92293 0.94906 0.95741 0.97238 0.98552 0.99659 1.00402 1.02178 1.02744 1.03566 1.03743 1.04902 1.05737 1.07619 1.07900 1.08422 1.09020 1.10115 1.10760 1.11579 1.13101 1.20603 1.23004 1.25065 1.26156 1.27858 1.28324 1.29503 1.31039 1.31875 1.33967 1.37162 1.38094 1.39875 1.41191 1.42706 1.44228 1.44850 1.47778 1.49233 1.51545 1.53735 1.58739 1.59383 1.61003 1.62381 1.65024 1.67686 1.67850 1.69760 1.71143 1.72189 1.77452 1.78788 1.83929 1.85038 2.01437 2.03034 2.03821 2.05123 2.05686 2.20427 2.25641 2.28744 2.29727 2.31854 2.34154 2.38417 2.39221 2.43809 2.52967 2.56404 2.58805 2.59985 2.60789 2.68008 2.70074 2.70729 2.71879 2.73850 2.77117 2.77520 2.80645 2.83439 3.06386 3.07812 3.08617 3.09138 3.10294 3.11101 3.11779 3.13140 3.13844 3.14422 3.15865 3.16833 3.18146 3.20852 3.29143 3.30074 3.31681 3.31832 3.33301 3.36018 3.38013 3.68775 3.69189 3.70968 3.71427 3.72042 3.73801 3.75734 3.89941 3.90111 3.91067 3.92024 3.93455 3.94036 3.94937 4.99737 5.00328 5.01270 5.02028 5.03115 5.05151 5.06784 5.34630 5.37483 5.39844 5.42710 5.45401 5.45496 5.48877 5.64322 5.65097 5.66814 5.67545 5.69330 5.71293 5.73578 49.86960 49.87623 49.89768 49.90828 49.92965 49.93771 49.96957 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 -0.790040 0.405125 0.390704 0.347105 -0.728389 0.414306 -0.770911 0.411622 0.317707 0.352458 -0.697621 0.348575 -0.719485 0.312130 0.397986 -0.732884 0.313896 0.405463 -0.737425 0.412479 0.347200 -0.00000 -6.3161 -0.1923 -1.5027 6.4952 -49.1410 -46.8117 -44.7922 3.1568 1.1282 -11.3693 -2.2261 0.1033 2.1228 3.1568 1.1282 -11.3693 -43.2616 -12.7985 -11.6482 -30.8923 6.1120 -35.7143 -16.1470 4.3900 26.8292 -8.9752 -884.5609 -569.9967 -394.4476 102.3328 27.2880 -23.1184 -28.8623 3.3267 -76.4260 -196.8112 -195.8989 -136.4396 -33.9060 -4.0114 -16.3429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3608559 RMSD=1.012e-09 PG=C01 [X(H14O7)] 0 -0.4969889341 -1.0082881803 -1.877236743 0 -0.2763742264 -1.5905359786 -1.1184464625 0 0.351444475 -0.5660589958 -2.0915101235 0 1.1236793591 1.100677041 0.7683596191 0 -1.8274504698 0.473796048 2.0803494959 0 -1.8518185772 0.7391106625 1.1341389066 0 -1.6171763388 1.1205315223 -0.5909385188 0 -1.3100734884 0.3367720756 -1.1111495292 0 -1.922390036 1.2974768283 2.5745281234 0 -2.2979303954 1.5533223217 -1.1200047825 0 1.0519938945 1.7816489605 0.0713151084 0 0.1068454307 1.7481121081 -0.1742486712 0 0.262365612 -2.5283782097 0.342644996 0 -0.490081401 -2.9814131205 0.7426247054 0 0.4785024422 -1.7990734136 0.9643411516 0 1.8771979999 0.4561246474 -2.2169670661 0 2.6496985055 -0.087080574 -2.0189468082 0 1.6900357502 0.9510555351 -1.3865510779 0 0.7846646511 -0.3294017164 1.9432386355 0 -0.1403491006 -0.0459784077 2.1372376038 0 1.2194984201 -0.4331035868 2.7986683692 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:-.497,-1.0083,-1.8772;-.2764,-1.5905,-1.1184;.3514,-.5661,-2.0915;1.1237,1.1007,.7684;-1.8275,.4738,2.0803;-1.8518,.7391,1.1341;-1.6172,1.1205,-.5909;-1.3101,.3368,-1.1112;-1.9224,1.2975,2.5745;-2.2979,1.5533,-1.12;1.052,1.7816,.0713;.1068,1.7481,-.1742;.2624,-2.5284,.3426;-.4901,-2.9814,.7426;.4785,-1.7991,.9643;1.8772,.4561,-2.217;2.6497,-.0871,-2.0189;1.69,.9511,-1.3866;.7847,-.3294,1.9432;-.1403,-.046,2.1372;1.2195,-.4331,2.7987; 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/ CONF50 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 35 389.9066740608 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) -0.0182100078 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981553 0.000000 0.980469 1.546144 0.000000 3.751464 3.572508 3.399001 0.000000 4.430484 4.110912 4.820093 3.289903 0.000000 3.735954 3.603251 4.118573 3.019621 0.983006 0.000000 2.727867 3.070163 2.995291 3.059473 2.756494 1.782254 0.000000 1.748480 2.187031 2.129989 3.168479 3.236066 2.344501 0.989551 0.000000 5.212152 4.968707 5.514980 3.546761 0.965234 1.546439 3.185066 3.857733 0.000000 3.221589 3.737718 3.529134 3.934237 3.410131 2.437852 0.964699 1.567142 3.722373 0.000000 3.738977 3.814672 3.268075 0.977104 3.746718 3.263220 2.828449 3.010856 3.917583 3.562775 0.000000 3.295835 3.490693 3.015146 1.530240 3.232429 2.562484 1.881419 2.208466 3.446251 2.591398 0.977104 0.000000 2.795562 1.817850 3.127898 3.754083 4.049691 3.971489 4.209370 3.577034 4.938788 5.035349 4.390156 4.310422 0.000000 3.279778 2.333194 3.817646 4.389572 3.939103 3.981194 4.458103 3.888344 4.869936 5.225087 5.051278 4.854419 0.965091 0.000000 3.106685 2.225159 3.297680 2.977115 3.424738 3.449870 3.915975 3.473975 4.236226 4.826141 3.734697 3.743934 0.982398 1.544422 0.000000 2.810104 3.167561 1.840794 3.145698 5.673770 5.021509 3.911017 3.375763 6.172776 4.454084 2.770237 2.996010 4.250477 5.116626 4.142824 0.000000 3.281821 3.410745 2.348757 3.392430 6.096202 5.557715 4.658729 4.084549 6.627292 5.289428 3.227074 3.638261 4.151675 5.085436 4.067557 0.964905 0.000000 2.977058 3.224645 2.142529 2.233111 4.961843 4.352417 3.405785 3.074711 5.372130 4.041985 1.795092 2.147433 4.139423 4.974998 3.815458 0.984671 1.548743 0.000000 4.086509 3.477093 4.064835 1.881594 2.736251 2.957601 3.780635 3.763111 3.220777 4.736085 2.834096 3.042902 2.769511 3.177989 1.792180 4.372413 4.385885 3.680593 0.000000 4.143578 3.606056 4.288899 2.187787 1.766271 2.133471 3.314319 3.473726 2.274151 4.221676 3.004986 2.936466 3.089507 3.268644 2.198182 4.825112 5.005989 4.094078 0.986719 0.000000 5.014106 4.349836 4.968404 2.546334 3.259194 3.684798 4.685076 4.719970 3.593969 5.627983 3.517335 3.851485 3.367244 3.693760 2.404102 5.136136 5.037323 4.433211 0.965191 1.560943 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:1.4292,.6009,1.5438;.8874,1.3195,1.152;2.017,.3204,.8109;-.1499,-.7178,-1.5932;-2.7125,-.542,.4625;-1.9037,-.9399,.8548;-.2914,-1.5078,1.3591;.3318,-.7603,1.5381;-3.211,-1.2873,.1053;-.1698,-2.1453,2.0728;.4077,-1.4917,-1.3815;.1648,-1.693,-.4567;-.1052,2.5498,.2545;-.8085,2.8876,.8225;-.562,1.9793,-.402;2.8412,-.366,-.6851;3.0563,.3499,-1.2952;2.0122,-.7644,-1.0367;-1.3058,.7632,-1.4882;-1.9311,.3229,-.8646;-1.8401,1.0778,-2.2278; 1.2877928 0.9744027 0.8756190 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= 1.65D-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 -535.366370332894 -535.379859910356 -0.013489577463 -535.379922167101 -0.000062256745 -535.379933900973 -0.000011733872 -535.379940359309 -0.000006458336 -535.379940406899 -0.000000047590 -535.379940416662 -0.000000009763 -535.379940416962 -0.000000000299 -535.379940417 8 5.334661360608e+02 -2.045791860112e+03 5.870487097707e+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. PT502.600S Mon Apr 24 17:43:13 2023 -19.13002 -19.12774 -19.12520 -19.12293 -19.12119 -19.11632 -19.11206 -1.02731 -1.01746 -1.01363 -1.00994 -1.00429 -0.99717 -0.99014 -0.54396 -0.53930 -0.53053 -0.52895 -0.52759 -0.51823 -0.51716 -0.43707 -0.42323 -0.40801 -0.39835 -0.39557 -0.39361 -0.37326 -0.33056 -0.32875 -0.32378 -0.32325 -0.32147 -0.31583 -0.31485 0.00613 0.04449 0.04802 0.05798 0.07916 0.09427 0.10446 0.11175 0.11675 0.13809 0.14102 0.14904 0.15030 0.15467 0.16427 0.16722 0.17638 0.18867 0.19115 0.19882 0.20449 0.21443 0.22147 0.22793 0.24145 0.24592 0.25274 0.25694 0.26269 0.26922 0.27527 0.27722 0.28160 0.28799 0.31249 0.34645 0.35781 0.38909 0.38988 0.41885 0.44047 0.46410 0.47844 0.48654 0.49766 0.51052 0.51895 0.52462 0.53400 0.54344 0.55362 0.55628 0.56609 0.58236 0.59201 0.60624 0.62708 0.63615 0.64202 0.65659 0.66709 0.68038 0.69200 0.71271 0.72238 0.74204 0.75032 0.76010 0.77650 0.78664 0.80751 0.82376 0.83495 0.84152 0.85895 0.86087 0.86832 0.88383 0.89207 0.89459 0.90957 0.91927 0.92531 0.93570 0.94371 0.95189 0.96129 0.97270 0.98409 0.99198 1.00613 1.01456 1.02452 1.03278 1.04085 1.04455 1.05123 1.06153 1.07316 1.08933 1.09106 1.09638 1.10697 1.11290 1.12864 1.14706 1.15761 1.18133 1.19580 1.19983 1.21722 1.22643 1.23944 1.25432 1.27885 1.28131 1.30634 1.31296 1.33126 1.34929 1.35498 1.36400 1.37648 1.37755 1.41353 1.41484 1.43928 1.47067 1.47875 1.48709 1.51136 1.52167 1.53996 1.55481 1.56241 1.57150 1.59246 1.60456 1.62805 1.64234 1.65791 1.67841 1.71530 1.75074 1.79597 1.82650 1.84626 1.87954 1.89602 1.97505 2.01703 2.05808 2.07682 2.16028 2.18266 2.21684 2.22102 2.25024 2.28059 2.33051 2.33774 2.68768 2.69446 2.70686 2.73046 2.74133 2.75803 2.77656 2.80335 2.81738 2.82333 2.87373 2.90144 2.93891 2.99232 3.08217 3.10019 3.12171 3.13706 3.16215 3.17467 3.20195 3.21429 3.23228 3.25600 3.27827 3.28638 3.29973 3.31653 3.33135 3.35993 3.37108 3.38536 3.40068 3.40999 3.42786 3.44975 3.46268 3.46437 3.48273 3.49555 3.50082 3.50685 3.52447 3.53859 3.55077 3.56548 3.58762 3.61097 3.62656 3.78338 3.80304 3.84160 3.85408 3.87121 3.93180 3.97454 4.02539 4.03497 4.03943 4.05587 4.08925 4.11366 4.13139 4.14786 4.15199 4.16657 4.18475 4.21655 4.22302 4.25493 4.30466 4.32677 4.34108 4.35445 4.38280 4.39436 4.41681 4.63251 4.64093 4.64848 4.65072 4.65726 4.75257 4.76919 4.82876 4.84958 4.86229 4.88517 4.89049 4.89211 4.91730 5.01366 5.02084 5.02270 5.03750 5.04394 5.12022 5.13910 5.15110 5.16628 5.18943 5.20698 5.21942 5.23876 5.25592 5.26456 5.28464 5.29733 5.30414 5.31440 5.32995 5.33446 5.35922 5.36041 5.36713 5.37291 5.39110 5.39462 5.40289 5.41771 5.42793 5.45360 5.46175 5.48345 5.52391 5.55952 5.57406 5.58377 5.59199 5.59882 5.60022 5.60370 5.61578 5.63447 5.64918 5.68243 5.71117 5.72742 5.73973 5.75440 5.78379 5.78626 5.83591 5.85483 5.89481 5.91462 5.95401 6.93285 6.94229 6.95160 6.97334 6.98213 6.99146 7.00033 7.00714 7.03190 7.04701 7.07522 7.08584 7.09937 7.15239 14.35723 14.36363 14.36526 14.37753 14.38092 14.38526 14.38868 14.39432 14.39833 14.40008 14.41054 14.41433 14.43966 14.44235 14.45654 14.46229 14.47012 14.48207 14.48541 14.51714 14.52050 14.66777 14.66966 14.67164 14.68272 14.68654 14.69490 14.70800 15.05391 15.06058 15.06786 15.06939 15.07477 15.08176 15.09414 50.00652 50.00905 50.01427 50.03462 50.04188 50.06663 50.07655 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 -0.863529 0.448810 0.426018 0.377887 -0.777249 0.471735 -0.751964 0.462830 0.289959 0.307928 -0.761032 0.366805 -0.763355 0.289552 0.460052 -0.771971 0.286116 0.474102 -0.737975 0.466576 0.298707 -0.00000 -6.0640 -0.1852 -1.4211 6.2311 -48.4947 -46.3069 -44.3020 2.9637 1.1880 -11.0272 -2.1269 0.0610 2.0659 2.9637 1.1880 -11.0272 -41.5388 -12.6144 -11.2288 -29.4723 5.8591 -34.2780 -15.5802 4.3458 26.1584 -8.7828 -871.4894 -564.1811 -390.4400 98.0309 27.0230 -21.7345 -27.2306 5.0243 -74.2746 -196.7366 -195.4246 -134.8852 -32.8033 -4.4255 -16.3658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF50 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3799404 RMSD=8.510e-09 Dipole=-0.6977016,0.2714043,2.3343939 Quadrupole=3.3794684,-3.7587388,0.3792704,-7.0901455,3.2827342,-1.1780925 PG=C01 [X(H14O7)] 0 -0.4969889341 -1.0082881803 -1.877236743 0 -0.2763742264 -1.5905359786 -1.1184464625 0 0.351444475 -0.5660589958 -2.0915101235 0 1.1236793591 1.100677041 0.7683596191 0 -1.8274504698 0.473796048 2.0803494959 0 -1.8518185772 0.7391106625 1.1341389066 0 -1.6171763388 1.1205315223 -0.5909385188 0 -1.3100734884 0.3367720756 -1.1111495292 0 -1.922390036 1.2974768283 2.5745281234 0 -2.2979303954 1.5533223217 -1.1200047825 0 1.0519938945 1.7816489605 0.0713151084 0 0.1068454307 1.7481121081 -0.1742486712 0 0.262365612 -2.5283782097 0.342644996 0 -0.490081401 -2.9814131205 0.7426247054 0 0.4785024422 -1.7990734136 0.9643411516 0 1.8771979999 0.4561246474 -2.2169670661 0 2.6496985055 -0.087080574 -2.0189468082 0 1.6900357502 0.9510555351 -1.3865510779 0 0.7846646511 -0.3294017164 1.9432386355 0 -0.1403491006 -0.0459784077 2.1372376038 0 1.2194984201 -0.4331035868 2.7986683692