Gaussian 16 GINC-CIBELES2-219 LAMSABHI Optimization 6Agua-solo CONF40 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.314,-2.0335,-.9282;-1.0672,-1.7375,-.0218;-2.2295,-1.7561,-1.0322;-1.2281,1.1997,1.4851;-.5834,-1.8709,2.1777;.8889,-.894,-2.7677;.8792,1.4553,-.7983;1.4475,2.0843,-1.2528;1.7752,.104,1.3938;1.6533,.7538,2.0939;.5956,.7939,-1.4792;1.5624,.6,.5735;-.6408,-1.156,1.5366;.2592,-.7595,1.5083;-1.1053,2.0874,1.1391;-.4519,1.966,.4319;.0936,-.4016,-2.5422;-.4269,-1.017,-1.9713; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212920/Gau-30882.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212920/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF40 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 7 7 9 9 9 11 13 15 17 2 3 18 13 15 13 17 8 11 12 16 10 12 14 17 14 16 18 0.985 0.9623 1.7054 1.7171 0.9607 0.9619 0.9623 0.9619 0.9907 1.755 1.8831 0.9629 0.982 1.7485 1.6766 0.9839 0.9704 0.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 8 11 11 12 10 10 12 2 2 5 4 6 6 11 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 17 17 17 3 18 18 11 12 16 12 16 16 12 14 14 5 14 14 16 11 18 18 104.5463 104.6803 104.889 106.3127 117.2649 123.2968 108.8676 115.3202 84.0698 103.8238 100.1318 96.6766 111.5914 109.7252 105.3148 103.4657 105.427 104.5995 103.6315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 7 7 9 7 1 1 7 7 9 7 1 2 11 12 14 16 18 2 11 12 14 16 18 13 17 9 13 15 17 13 17 9 13 15 17 7 5 1 4 1 4 7 5 1 4 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.0499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.9284 173.5402 174.0797 173.7649 177.5674 178.7458 180.3635 188.3229 177.9651 172.3954 179.37 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 3 3 18 18 2 2 3 3 8 8 11 11 16 16 8 11 12 8 8 12 12 16 16 10 10 12 12 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 9 9 9 9 9 9 15 15 15 17 17 17 17 17 17 13 13 13 13 5 14 5 14 6 11 6 11 10 14 10 14 10 14 4 4 4 6 18 6 18 6 18 2 5 2 5 106.23 -137.1203 -144.3373 -27.6876 96.1153 -13.7547 -154.4208 95.7092 81.1619 -178.3204 -156.0571 -55.5394 -42.2862 58.2315 -164.9316 59.3334 -47.4774 67.4836 176.5839 -59.8188 49.2814 -150.7099 -41.6097 149.5909 -88.2828 44.7006 166.8269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 291.2296717440 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.09D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 28 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00156 0.00217 0.00343 0.00499 0.00546 0.00831 0.01075 0.01143 0.01297 0.01406 0.01454 0.01650 0.01760 0.02408 0.03157 0.03723 0.04301 0.04894 0.04947 0.05617 0.05893 0.06023 0.06520 0.07119 0.07773 0.07995 0.08153 0.08508 0.08847 0.09603 0.10436 0.10959 0.13918 0.20763 0.33351 0.47641 0.48315 0.49548 0.50247 0.52489 0.53852 0.54530 0.54757 0.55078 0.55118 0.55293 0.63719 -4.81591678e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 1.85772 1.82415 3.33532 3.35440 1.83942 1.82307 1.82398 1.82331 1.86691 3.38285 3.53261 1.82390 1.85721 3.34585 3.29385 1.86298 1.84452 1.86350 1.83191 1.85601 1.88337 1.85828 2.12849 2.18266 1.83148 1.83062 1.58852 1.83668 1.92015 1.72551 2.11052 1.93310 1.86096 1.79986 1.92080 1.83544 1.78487 3.06307 2.98453 2.94639 2.97298 2.99048 3.08430 3.14505 3.10516 3.16881 3.00586 3.01431 3.15870 1.66273 -2.42409 -2.64397 -0.44760 1.61318 -0.39052 -2.72273 1.55675 0.94911 2.91019 3.06174 -1.26037 -1.38913 0.57194 -2.84543 1.26549 -0.56489 1.41076 -2.95037 -0.89218 1.02988 -2.51862 -0.59656 2.86777 -1.04965 0.97471 -2.94271 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00008 0.00013 0.00000 0.00032 -0.00028 0.00009 -0.00005 -0.00007 -0.00000 -0.00012 0.00007 0.00045 0.00020 -0.00002 0.00001 -0.00022 0.00001 -0.00006 -0.00009 0.00001 -0.00003 0.00005 0.00008 -0.00003 0.00004 0.00007 0.00001 -0.00009 0.00001 0.00007 -0.00030 0.00027 -0.00014 0.00044 -0.00054 -0.00028 -0.00046 -0.00020 -0.00010 -0.00021 0.00022 0.00010 0.00015 0.00003 -0.00031 -0.00002 -0.00009 0.00064 0.00055 0.00020 0.00010 0.00026 0.00017 -0.00028 0.00045 -0.00029 0.00044 -0.00003 -0.00002 -0.00030 0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00028 -0.00005 -0.00000 0.00001 0.00018 -0.00002 0.00001 0.00001 -0.00001 0.00008 0.00035 0.00010 -0.00004 0.00001 -0.00019 0.00002 0.00028 -0.00002 -0.00001 -0.00022 -0.00000 -0.00005 0.00011 -0.00012 -0.00008 0.00008 0.00011 -0.00021 -0.00022 0.00023 0.00009 -0.00004 0.00003 -0.00004 0.00010 -0.00025 0.00020 0.00007 -0.00014 0.00003 0.00015 0.00001 0.00040 0.00026 0.00010 0.00006 0.00038 0.00034 0.00040 0.00011 0.00044 0.00016 0.00072 0.00044 -0.00032 -0.00046 -0.00048 0.00002 0.00012 -0.00006 0.00004 -0.00014 -0.00004 -0.00059 -0.00064 -0.00051 -0.00056 -0.00004 -0.00002 -0.00036 0.00006 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00035 -0.00004 0.00000 0.00001 0.00021 0.00001 0.00002 0.00001 -0.00000 0.00009 0.00043 0.00022 -0.00004 0.00034 -0.00047 0.00011 0.00023 -0.00009 -0.00001 -0.00034 0.00007 0.00040 0.00031 -0.00014 -0.00008 -0.00014 0.00012 -0.00027 -0.00031 0.00024 0.00006 0.00002 0.00012 -0.00007 0.00014 -0.00018 0.00021 -0.00002 -0.00013 0.00010 -0.00015 0.00028 0.00026 0.00070 -0.00044 -0.00022 -0.00007 0.00015 0.00030 -0.00010 0.00066 0.00026 0.00087 0.00047 -0.00064 -0.00048 -0.00057 0.00066 0.00067 0.00013 0.00014 0.00012 0.00013 -0.00087 -0.00019 -0.00081 -0.00012 1.85768 1.82414 3.33496 3.35447 1.83944 1.82309 1.82396 1.82331 1.86691 3.38250 3.53257 1.82390 1.85723 3.34605 3.29385 1.86299 1.84454 1.86349 1.83200 1.85645 1.88359 1.85825 2.12883 2.18219 1.83159 1.83085 1.58843 1.83667 1.91981 1.72557 2.11092 1.93341 1.86082 1.79979 1.92066 1.83556 1.78460 3.06276 2.98477 2.94644 2.97300 2.99059 3.08423 3.14519 3.10498 3.16902 3.00584 3.01418 3.15881 1.66258 -2.42380 -2.64371 -0.44691 1.61274 -0.39074 -2.72280 1.55690 0.94941 2.91008 3.06241 -1.26011 -1.38826 0.57241 -2.84606 1.26501 -0.56547 1.41142 -2.94970 -0.89205 1.03002 -2.51850 -0.59643 2.86690 -1.04984 0.97391 -2.94283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.001324 0.000401 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.408092e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 7 7 9 9 9 11 13 15 17 2 3 18 13 15 13 17 8 11 12 16 10 12 14 17 14 16 18 0.9831 0.9653 1.765 1.7751 0.9734 0.9647 0.9652 0.9649 0.9879 1.7901 1.8694 0.9652 0.9828 1.7705 1.743 0.9858 0.9761 0.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 8 11 11 12 10 10 12 2 2 5 4 6 6 11 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 17 17 17 3 18 18 11 12 16 12 16 16 12 14 14 5 14 14 16 11 18 18 104.9609 106.3418 107.9091 106.4718 121.9534 125.0572 104.9359 104.887 91.0154 105.2338 110.0165 98.8642 120.9238 110.7587 106.6253 103.1246 110.054 105.163 102.2653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 7 7 9 7 1 1 7 7 9 7 2 11 12 14 16 18 2 11 12 14 16 13 17 9 13 15 17 13 17 9 13 15 7 5 1 4 1 4 7 5 1 4 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.5011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.001 168.8156 170.3393 171.3416 176.7174 180.1982 177.9126 181.5596 172.2229 172.7073 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 3 3 18 18 2 2 3 3 8 8 11 11 16 16 8 11 12 8 8 12 12 16 16 10 10 12 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 13 13 13 13 17 17 17 17 9 9 9 9 9 9 15 15 15 17 17 17 17 17 17 13 13 13 5 14 5 14 6 11 6 11 10 14 10 14 10 14 4 4 4 6 18 6 18 6 18 2 5 2 95.2674 -138.8898 -151.4885 -25.6458 92.4285 -22.3751 -156.001 89.1954 54.3802 166.7414 175.425 -72.2139 -79.5914 32.7697 -163.031 72.5073 -32.3659 80.8303 -169.0438 -51.1181 59.0078 -144.3061 -34.1802 164.3112 -60.1407 55.8469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0139852176 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.314,-2.0335,-.9282;-1.0672,-1.7375,-.0218;-2.2295,-1.7561,-1.0322;-1.2281,1.1997,1.4851;-.5834,-1.8709,2.1777;.8889,-.894,-2.7677;.8792,1.4553,-.7983;1.4475,2.0843,-1.2528;1.7752,.104,1.3938;1.6533,.7538,2.0939;.5956,.7939,-1.4792;1.5624,.6,.5735;-.6408,-1.156,1.5366;.2592,-.7596,1.5083;-1.1053,2.0874,1.1391;-.4519,1.966,.4319;.0936,-.4015,-2.5422;-.4268,-1.017,-1.9714; 0.000000 0.984969 0.000000 0.962270 1.540205 0.000000 4.035442 3.305047 4.009462 0.000000 3.194759 2.255938 3.609115 3.212997 0.000000 3.087848 3.475316 3.671446 5.191481 5.251519 0.000000 4.122956 3.819074 4.475676 3.117687 4.696690 3.065620 0.000000 4.968662 4.737646 5.321411 3.929064 5.615723 3.387843 0.961875 0.000000 4.416301 3.670711 5.038148 3.198265 3.174537 4.370313 2.726567 3.321736 0.000000 5.070173 4.252460 5.581011 2.978603 3.449479 5.189812 3.075022 3.607345 0.962893 0.000000 3.456083 3.361120 3.831900 3.503968 4.675910 2.143675 0.990739 1.562723 3.181510 3.726577 0.000000 4.179025 3.568342 4.744249 2.996216 3.644608 3.721504 1.754999 2.356241 0.981965 1.530772 2.277311 0.000000 2.701575 1.717112 3.079411 2.428344 0.961879 4.575550 3.818527 4.758329 2.728568 3.036578 3.798204 2.977459 0.000000 3.167725 2.248737 3.693342 2.459904 1.546962 4.324213 3.257349 4.138055 1.748456 2.139296 3.384071 2.102520 0.983856 0.000000 4.615143 3.997387 4.555314 0.960717 4.125426 5.303662 2.844498 3.498240 3.506611 3.209377 3.379607 3.106212 3.300588 3.178597 0.000000 4.311481 3.781521 4.376852 1.516195 4.217363 4.496104 1.883121 2.541673 3.058192 2.943392 2.474576 2.437882 3.317055 3.015422 0.970402 0.000000 2.692466 3.079697 3.084054 4.530958 4.989392 0.962275 2.665766 3.110483 4.309933 5.025968 1.676611 3.587234 4.212488 4.069652 4.602602 3.840302 0.000000 1.705437 2.174876 2.162828 4.183604 4.238866 1.542882 3.032171 3.694249 4.174929 4.897818 2.137039 3.612240 3.517245 3.555992 4.446629 3.830703 0.987628 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.2512,1.1955,.2595;1.3326,1.5127,.0992;2.3882,1.319,1.2039;-1.5683,.7295,1.4756;-.3381,2.8652,-.5856;2.3483,-1.6296,-.9832;-.5688,-1.7958,-.0554;-.7667,-2.7223,-.2215;-1.5821,.1535,-1.6703;-2.4738,.2586,-1.3227;.4189,-1.7182,-.0532;-1.228,-.619,-1.1782;-.2923,2.0117,-.1444;-.7459,1.382,-.749;-1.8944,-.1091,1.8125;-1.4604,-.765,1.2441;2.077,-1.4706,-.0738;2.1681,-.4945,.0462; 1.6170225 1.2806265 1.0330090 -19.12524 -19.12467 -19.12380 -19.12273 -19.12248 -19.11446 -1.02882 -1.01834 -1.01762 -1.00579 -1.00036 -0.99851 -0.54035 -0.53421 -0.53219 -0.53074 -0.52984 -0.52150 -0.43593 -0.43089 -0.40130 -0.39888 -0.38792 -0.37166 -0.32857 -0.32746 -0.32431 -0.32204 -0.32071 -0.31573 0.00768 0.04800 0.05100 0.07209 0.08692 0.09126 0.11870 0.12357 0.12587 0.13898 0.14690 0.15646 0.16575 0.17175 0.17963 0.18177 0.18944 0.20096 0.20954 0.21832 0.22517 0.22829 0.24731 0.24965 0.25604 0.26691 0.27365 0.28458 0.29689 0.30328 0.32785 0.36489 0.36944 0.41065 0.43046 0.44755 0.49317 0.51394 0.53122 0.53851 0.54876 0.55858 0.57973 0.59237 0.61330 0.62940 0.64580 0.65543 0.90726 0.92705 0.95568 0.96149 0.97922 0.99290 0.99704 1.01698 1.02637 1.03824 1.04280 1.05251 1.07632 1.08883 1.09492 1.10443 1.11197 1.12712 1.20944 1.23424 1.25372 1.26169 1.27634 1.29966 1.31059 1.33353 1.33757 1.35526 1.37594 1.38345 1.40551 1.41425 1.44214 1.47074 1.49072 1.53211 1.56500 1.59412 1.59864 1.62072 1.63437 1.65568 1.69569 1.73069 1.74357 1.78034 1.80204 1.83976 2.01358 2.01979 2.03037 2.05381 2.06191 2.09610 2.25610 2.29485 2.33263 2.35054 2.38295 2.41127 2.52353 2.56583 2.58427 2.62039 2.64497 2.65471 2.70067 2.72609 2.72760 2.78083 2.80664 2.81949 3.07752 3.08129 3.09686 3.10693 3.10819 3.11140 3.12040 3.14400 3.15366 3.15973 3.18069 3.18331 3.29412 3.30242 3.32046 3.33935 3.34960 3.35759 3.65069 3.68850 3.70133 3.72985 3.73766 3.75442 3.89838 3.90273 3.91588 3.92207 3.93040 3.94993 4.95597 4.98732 5.00312 5.01051 5.02168 5.03101 5.34255 5.39354 5.40351 5.41307 5.45579 5.47725 5.64988 5.66440 5.66846 5.68255 5.68801 5.70176 49.87285 49.88113 49.88323 49.92490 49.92823 49.95222 1-A. 0.5499 0.2338 -3.1453 3.2016 -46.5205 -27.6058 -50.1720 -0.7120 6.7880 5.1594 -5.0877 13.8270 -8.7392 -0.7120 6.7880 5.1594 -9.9875 -0.5845 -5.4257 -16.2387 0.2316 -21.0667 35.2598 4.8569 -14.9923 12.5656 -732.5106 -334.2887 -373.0184 -20.3412 64.0871 15.3455 -1.8463 25.5411 17.9755 -207.5994 -182.3867 -114.8141 37.8666 -0.2769 -4.8973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4359,-1.8112,-.8439;-1.1674,-1.562,.0684;-2.3254,-1.4512,-.949;-1.3542,.6979,1.1944;-.7004,-1.5673,2.4398;.9828,-.96,-2.7043;.889,1.5629,-.7404;1.3396,2.3039,-1.1633;1.9216,-.0262,1.267;2.2168,.5145,2.01;.7012,.9054,-1.4534;1.6519,.6147,.5724;-.6095,-1.0072,1.6596;.3354,-.7286,1.6209;-1.4963,1.5709,.788;-.704,1.6872,.2299;.2252,-.3928,-2.5147;-.3624,-.9324,-1.935; 0.000000 0.983064 0.000000 0.965300 1.545374 0.000000 3.233642 2.531716 3.186798 0.000000 3.373843 2.416950 3.760001 2.666391 0.000000 3.167872 3.559932 3.777072 4.838332 5.446383 0.000000 4.098804 3.827220 4.411438 3.086035 4.736873 3.198543 0.000000 4.973831 4.769354 5.251555 3.923573 5.668332 3.626977 0.964852 0.000000 4.349118 3.652025 4.997823 3.355679 3.259682 4.186216 2.760616 3.416766 0.000000 5.186072 4.419744 5.766346 3.667525 3.609491 5.091321 3.229068 3.747188 0.965164 0.000000 3.509771 3.448971 3.868919 3.358381 4.820354 2.263530 0.987925 1.564444 3.123736 3.800665 0.000000 4.174318 3.597239 4.732993 3.070916 3.712346 3.696461 1.790125 2.442062 0.982795 1.547873 2.256583 0.000000 2.756183 1.775073 3.153708 1.917908 0.964728 4.645496 3.822412 4.767699 2.742823 3.228948 3.881592 2.987704 0.000000 3.222527 2.315870 3.769110 2.251968 1.564230 4.379509 3.336643 4.237478 1.770545 2.288281 3.500755 2.153366 0.985846 0.000000 3.755681 3.231225 3.582984 0.973380 3.634577 4.974662 2.832966 3.519520 3.802898 4.049183 3.208745 3.297259 2.862285 3.055515 0.000000 3.731918 3.285989 3.724024 1.526982 3.933855 4.296770 1.869374 2.549027 3.302239 3.615879 2.327981 2.611076 3.051652 2.975050 0.976080 0.000000 2.749981 3.158838 3.174433 4.176234 5.175193 0.965208 2.722768 3.215622 4.160915 5.026174 1.743028 3.546886 4.300975 4.150665 4.210370 3.566848 0.000000 1.764973 2.248985 2.257157 3.665343 4.433534 1.549833 3.036430 3.737134 4.036210 4.930435 2.177354 3.569047 3.603857 3.629506 3.868769 3.415570 0.986120 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.653,1.7116,-.2589;.6726,1.7507,-.319;1.8614,2.0332,.6271;-1.0343,.9198,1.356;-1.6058,2.4149,-.7766;2.4508,-1.1875,-1.256;-.1281,-1.902,.4959;-.0979,-2.8382,.7274;-1.7093,-.7699,-1.4635;-2.6365,-1.0003,-1.3267;.7819,-1.6574,.1991;-1.2141,-1.2768,-.7826;-1.0993,1.6844,-.4018;-1.3971,.8672,-.866;-.9094,.3008,2.0967;-.6424,-.526,1.652;2.2899,-.9626,-.3313;2.0872,.0024,-.3319; 1.5275748 1.3970589 1.1419622 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.02D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 2.16343556e-01 9.20024296e-02 -1.23746130e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000763140 -0.001624558 -0.001522280 0.000552897 0.000495557 0.002260067 -0.003421743 0.000095097 -0.000733681 -0.000587068 -0.005872136 0.002515911 -0.000268539 -0.002479546 0.002280559 0.002731226 -0.001410960 -0.001664933 -0.001284232 0.000563815 0.002676065 0.001693029 0.002151212 -0.001354496 0.000976128 -0.002057235 -0.000164273 0.000722338 0.001473706 0.002975735 0.000012071 -0.000101429 -0.000577023 -0.000646011 0.001487184 -0.002259088 -0.002369436 0.001911753 -0.000997021 0.001700862 0.000947036 0.000377269 -0.002750390 0.005041078 0.001101070 0.004196968 -0.000936903 -0.003957585 -0.001203527 0.001343263 -0.001671813 -0.000817713 -0.001026932 0.000715516 0.005872136 0.002029276 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877175593378 -458.877177974656 -0.000002381277 -458.877177978883 -0.000000004228 -458.877178000590 -0.000000021706 -458.877178001588 -0.000000000998 -458.877178001594 -0.000000000006 -458.877178001605 -0.000000000011 -458.877178002 7 4.572892706331e+02 -1.673727733837e+03 4.633078938457e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT7069.100S Fri Sep 30 02:53:11 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.743694 0.442021 0.310993 0.325952 0.335461 0.313388 -0.807792 0.338249 -0.719074 0.308457 0.460117 0.419541 -0.769344 0.421623 -0.714310 0.393500 -0.749080 0.433994 -0.00000 -19.12886 -19.12839 -19.12528 -19.12418 -19.12391 -19.10644 -1.02744 -1.01835 -1.01605 -1.00478 -1.00109 -0.99185 -0.54560 -0.53983 -0.53188 -0.53102 -0.52696 -0.51456 -0.43585 -0.42828 -0.39984 -0.39551 -0.38881 -0.36837 -0.33055 -0.32903 -0.32536 -0.32370 -0.32144 -0.30938 0.00851 0.04962 0.05005 0.06991 0.08490 0.09643 0.11842 0.12248 0.12666 0.14466 0.14862 0.15475 0.16385 0.16690 0.17849 0.18508 0.19091 0.20252 0.21347 0.21790 0.22442 0.24205 0.24446 0.24999 0.25530 0.27055 0.27416 0.28372 0.28898 0.29270 0.32465 0.36247 0.38052 0.40955 0.42854 0.45367 0.49992 0.51851 0.52770 0.53064 0.55045 0.56243 0.58348 0.58850 0.61436 0.63345 0.63669 0.65239 0.92790 0.92935 0.95298 0.96589 0.97906 0.98915 1.01006 1.02799 1.03895 1.04678 1.05003 1.06080 1.07327 1.08211 1.09020 1.09573 1.10460 1.11033 1.22131 1.23750 1.24899 1.26105 1.27923 1.28265 1.30173 1.33148 1.34456 1.34952 1.36805 1.38621 1.40838 1.41477 1.44352 1.47407 1.51797 1.53171 1.53638 1.58819 1.60501 1.62120 1.63229 1.65183 1.69254 1.70966 1.73707 1.78074 1.83272 1.84344 2.01602 2.02475 2.03095 2.04685 2.06314 2.19237 2.25306 2.29399 2.31522 2.35709 2.37118 2.38879 2.51418 2.53698 2.55585 2.59214 2.59891 2.61799 2.70152 2.70812 2.72525 2.75823 2.77378 2.84660 3.07036 3.07717 3.09477 3.10234 3.11032 3.11495 3.13233 3.13897 3.15087 3.16248 3.16858 3.18367 3.29698 3.30913 3.31622 3.32193 3.33436 3.38394 3.67164 3.69104 3.70265 3.71316 3.72690 3.73227 3.88868 3.89894 3.90970 3.92021 3.93725 3.94761 4.95809 4.99417 5.00347 5.01300 5.01732 5.02780 5.34411 5.38308 5.39323 5.40594 5.44960 5.47875 5.64013 5.64809 5.66196 5.66771 5.67425 5.73441 49.86626 49.87694 49.89211 49.90930 49.92888 49.94987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.724988 0.416214 0.308520 0.356474 0.351910 0.312454 -0.766317 0.346850 -0.726668 0.319818 0.425703 0.409667 -0.755556 0.405002 -0.742901 0.376096 -0.732521 0.420242 -0.00000 -7.77589170e-01 -5.82225519e-01 -1.42224259e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9764 -1.4799 -3.6150 4.3777 -37.4240 -26.2287 -53.1304 -1.7297 5.6171 -0.7807 1.5038 12.6990 -14.2027 -1.7297 5.6171 -0.7807 -39.1110 -15.9622 -28.7249 -15.6322 0.4497 -20.7967 20.9803 -4.0573 6.7852 18.9803 -543.5825 -356.3504 -432.2904 20.6678 34.4010 -33.2268 -20.7373 15.6265 -19.5828 -154.4222 -143.1326 -125.3413 27.6533 23.8077 -11.4479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.877178 1.293E-9 1.597E-5 -0.4560448,-3.4102852,3.86633,9.0011646,-0.4595119,-5.0744843 C01 [X(H12O6)] 1.5856422 -0.3933904 0.5453333 -0.000006777 0.000035058 0.000029846 -0.000021860 -0.000009509 -0.000030244 0.000011646 0.000008184 -0.000008932 0.000018665 -0.000014898 -0.000002468 0.000005634 -0.000000995 0.000005199 -0.000018703 0.000018675 -0.000004531 0.000007884 -0.000010537 0.000002998 0.000001082 -0.000008795 0.000002365 0.000004857 0.000002908 -0.000001256 -0.000000228 -0.000019052 -0.000004241 0.000014599 -0.000002348 0.000015065 0.000005758 -0.000018292 0.000000747 -0.000026467 0.000002653 -0.000021740 -0.000002629 -0.000010547 0.000013879 -0.000009386 0.000043459 -0.000000597 0.000014567 -0.000001919 0.000003895 0.000008632 -0.000044522 0.000011239 -0.000007274 0.000030476 -0.000011223 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4359,-1.8112,-.8439;-1.1674,-1.562,.0684;-2.3254,-1.4512,-.949;-1.3542,.6979,1.1944;-.7004,-1.5673,2.4398;.9828,-.96,-2.7043;.889,1.5629,-.7404;1.3396,2.3039,-1.1633;1.9216,-.0262,1.267;2.2168,.5145,2.01;.7012,.9054,-1.4534;1.6519,.6147,.5724;-.6095,-1.0072,1.6596;.3354,-.7286,1.6209;-1.4963,1.5709,.788;-.704,1.6872,.2299;.2252,-.3928,-2.5147;-.3624,-.9324,-1.935; Gaussian 16 GINC-CIBELES2-219 LAMSABHI Optimization 6Agua-solo CONF40 water EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4359,-1.8112,-.8439;-1.1674,-1.562,.0684;-2.3254,-1.4512,-.949;-1.3542,.6979,1.1944;-.7004,-1.5673,2.4398;.9828,-.96,-2.7043;.889,1.5629,-.7404;1.3396,2.3039,-1.1633;1.9216,-.0262,1.267;2.2168,.5145,2.01;.7012,.9054,-1.4534;1.6519,.6147,.5724;-.6095,-1.0072,1.6596;.3354,-.7286,1.6209;-1.4963,1.5709,.788;-.704,1.6872,.2299;.2252,-.3928,-2.5147;-.3624,-.9324,-1.935; Optimization 6Agua-solo CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF40/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 7 7 7 7 9 9 9 11 13 15 17 2 3 18 13 15 13 17 8 11 12 16 10 12 14 17 14 16 18 0.9831 0.9653 1.765 1.7751 0.9734 0.9647 0.9652 0.9649 0.9879 1.7901 1.8694 0.9652 0.9828 1.7705 1.743 0.9858 0.9761 0.9861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 8 11 11 12 10 10 12 2 2 5 4 6 6 11 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 17 17 17 3 18 18 11 12 16 12 16 16 12 14 14 5 14 14 16 11 18 18 104.9609 106.3418 107.9091 106.4718 121.9534 125.0572 104.9359 104.887 91.0154 105.2338 110.0165 98.8642 120.9238 110.7587 106.6253 103.1246 110.054 105.163 102.2653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 7 7 9 7 1 1 7 7 9 7 1 2 11 12 14 16 18 2 11 12 14 16 18 13 17 9 13 15 17 13 17 9 13 15 17 7 5 1 4 1 4 7 5 1 4 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.5011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.001 168.8156 170.3393 171.3416 176.7174 180.1982 177.9126 181.5596 172.2229 172.7073 180.9804 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 3 3 18 18 2 2 3 3 8 8 11 11 16 16 8 11 12 8 8 12 12 16 16 10 10 12 12 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 9 9 9 9 9 9 15 15 15 17 17 17 17 17 17 13 13 13 13 5 14 5 14 6 11 6 11 10 14 10 14 10 14 4 4 4 6 18 6 18 6 18 2 5 2 5 95.2674 -138.8898 -151.4885 -25.6458 92.4285 -22.3751 -156.001 89.1954 54.3802 166.7414 175.425 -72.2139 -79.5914 32.7697 -163.031 72.5073 -32.3659 80.8303 -169.0438 -51.1181 59.0078 -144.3061 -34.1802 164.3112 -60.1407 55.8469 -168.605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00005 0.00069 0.00108 0.00146 0.00173 0.00259 0.00302 0.00376 0.00449 0.00640 0.00708 0.00787 0.00948 0.01067 0.01208 0.01249 0.01290 0.01324 0.01402 0.01563 0.01604 0.01713 0.01745 0.01827 0.01855 0.02010 0.02112 0.03177 0.04160 0.05093 0.05547 0.06561 0.06792 0.06977 0.17952 0.31228 0.43236 0.43658 0.44700 0.46125 0.46624 0.48605 0.49516 0.52622 0.52634 0.52687 0.52789 0.52849 Angle between quadratic step and forces= 84.80 degrees. 1 2 3 0.00334516 0.00000718 0.00000000 0.00000510 0.00000109 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 1.85772 1.82415 3.33532 3.35440 1.83942 1.82307 1.82398 1.82331 1.86691 3.38285 3.53261 1.82390 1.85721 3.34585 3.29385 1.86298 1.84452 1.86350 1.83191 1.85601 1.88337 1.85828 2.12849 2.18266 1.83148 1.83062 1.58852 1.83668 1.92015 1.72551 2.11052 1.93310 1.86096 1.79986 1.92080 1.83544 1.78487 3.06307 2.98453 2.94639 2.97298 2.99048 3.08430 3.14505 3.10516 3.16881 3.00586 3.01431 3.15870 1.66273 -2.42409 -2.64397 -0.44760 1.61318 -0.39052 -2.72273 1.55675 0.94911 2.91019 3.06174 -1.26037 -1.38913 0.57194 -2.84543 1.26549 -0.56489 1.41076 -2.95037 -0.89218 1.02988 -2.51862 -0.59656 2.86777 -1.04965 0.97471 -2.94271 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00003 -0.00080 -0.00002 0.00000 0.00002 -0.00005 -0.00001 -0.00002 -0.00014 -0.00067 -0.00002 -0.00003 0.00071 0.00002 -0.00003 0.00005 -0.00001 0.00002 0.00039 -0.00052 -0.00005 0.00097 -0.00201 -0.00093 0.00153 0.00070 -0.00000 -0.00006 -0.00028 0.00017 0.00058 -0.00019 -0.00021 0.00012 0.00021 -0.00170 0.00001 0.00006 -0.00036 0.00001 0.00068 -0.00038 0.00012 -0.00024 -0.00010 0.00015 -0.00048 0.00017 0.00574 0.00616 0.00528 0.00570 -0.00644 -0.00585 -0.00653 -0.00595 -0.00115 -0.00141 -0.00135 -0.00161 0.00032 0.00007 -0.00127 -0.00134 -0.00058 0.00599 0.00542 0.00538 0.00481 0.00448 0.00391 -0.00284 -0.00242 -0.00270 -0.00228 -0.00008 -0.00003 -0.00080 -0.00002 0.00000 0.00002 -0.00005 -0.00001 -0.00002 -0.00014 -0.00067 -0.00002 -0.00003 0.00071 0.00002 -0.00003 0.00005 -0.00001 0.00002 0.00038 -0.00052 -0.00005 0.00097 -0.00201 -0.00093 0.00153 0.00070 -0.00000 -0.00006 -0.00028 0.00017 0.00058 -0.00018 -0.00021 0.00012 0.00021 -0.00171 0.00000 0.00005 -0.00036 0.00001 0.00068 -0.00038 0.00012 -0.00024 -0.00010 0.00014 -0.00048 0.00016 0.00574 0.00616 0.00528 0.00570 -0.00644 -0.00585 -0.00653 -0.00595 -0.00115 -0.00140 -0.00135 -0.00161 0.00032 0.00007 -0.00127 -0.00134 -0.00058 0.00599 0.00542 0.00538 0.00481 0.00449 0.00391 -0.00284 -0.00242 -0.00270 -0.00228 1.85764 1.82412 3.33452 3.35438 1.83942 1.82309 1.82393 1.82330 1.86689 3.38271 3.53193 1.82388 1.85718 3.34656 3.29386 1.86295 1.84458 1.86349 1.83193 1.85640 1.88285 1.85824 2.12946 2.18065 1.83054 1.83216 1.58922 1.83667 1.92009 1.72523 2.11069 1.93369 1.86078 1.79965 1.92093 1.83565 1.78316 3.06307 2.98458 2.94603 2.97299 2.99116 3.08392 3.14518 3.10492 3.16871 3.00600 3.01383 3.15887 1.66847 -2.41792 -2.63869 -0.44190 1.60675 -0.39637 -2.72926 1.55080 0.94796 2.90878 3.06039 -1.26197 -1.38882 0.57201 -2.84670 1.26415 -0.56547 1.41675 -2.94495 -0.88680 1.03469 -2.51413 -0.59264 2.86493 -1.05207 0.97201 -2.94499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.017059 0.003346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.016690e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.2596390825 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0142231606 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983064 0.000000 0.965300 1.545374 0.000000 3.233642 2.531716 3.186798 0.000000 3.373843 2.416950 3.760001 2.666391 0.000000 3.167872 3.559932 3.777072 4.838332 5.446383 0.000000 4.098804 3.827220 4.411438 3.086035 4.736873 3.198543 0.000000 4.973831 4.769354 5.251555 3.923573 5.668332 3.626977 0.964852 0.000000 4.349118 3.652025 4.997823 3.355679 3.259682 4.186216 2.760616 3.416766 0.000000 5.186072 4.419744 5.766346 3.667525 3.609491 5.091321 3.229068 3.747188 0.965164 0.000000 3.509771 3.448971 3.868919 3.358381 4.820354 2.263530 0.987925 1.564444 3.123736 3.800665 0.000000 4.174318 3.597239 4.732993 3.070916 3.712346 3.696461 1.790125 2.442062 0.982795 1.547873 2.256583 0.000000 2.756183 1.775073 3.153708 1.917908 0.964728 4.645496 3.822412 4.767699 2.742823 3.228948 3.881592 2.987704 0.000000 3.222527 2.315870 3.769110 2.251968 1.564230 4.379509 3.336643 4.237478 1.770545 2.288281 3.500755 2.153366 0.985846 0.000000 3.755681 3.231225 3.582984 0.973380 3.634577 4.974662 2.832966 3.519520 3.802898 4.049183 3.208745 3.297259 2.862285 3.055515 0.000000 3.731918 3.285989 3.724024 1.526982 3.933855 4.296770 1.869374 2.549027 3.302239 3.615879 2.327981 2.611076 3.051652 2.975050 0.976080 0.000000 2.749981 3.158838 3.174433 4.176234 5.175193 0.965208 2.722768 3.215622 4.160915 5.026174 1.743028 3.546886 4.300975 4.150665 4.210370 3.566848 0.000000 1.764973 2.248985 2.257157 3.665343 4.433534 1.549833 3.036430 3.737134 4.036210 4.930435 2.177354 3.569047 3.603857 3.629506 3.868769 3.415570 0.986120 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.653,1.7116,-.2589;.6726,1.7507,-.319;1.8614,2.0332,.6271;-1.0343,.9198,1.356;-1.6058,2.4149,-.7766;2.4508,-1.1875,-1.256;-.1281,-1.902,.4959;-.0979,-2.8382,.7274;-1.7093,-.7699,-1.4635;-2.6365,-1.0003,-1.3267;.7819,-1.6574,.1991;-1.2141,-1.2768,-.7826;-1.0993,1.6844,-.4018;-1.3971,.8672,-.866;-.9094,.3008,2.0967;-.6424,-.526,1.652;2.2899,-.9626,-.3313;2.0872,.0024,-.3319; 1.5275748 1.3970589 1.1419622 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.02D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877178001604 -458.877178002 1 4.572892670135e+02 -1.673727732774e+03 4.633078964029e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.54D+01 1.58D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.18D+00 1.94D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.31D-02 2.06D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.69D-05 6.54D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.99D-08 2.30D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 6.61D-11 7.50D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 4.91D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.877 -0.459 66.813 0.862 0.209 61.252 59.639 -0.896 62.464 1.004 -0.034 57.257 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1424.600S Fri Sep 30 02:56:11 2022 -19.12886 -19.12839 -19.12528 -19.12418 -19.12391 -19.10644 -1.02744 -1.01835 -1.01605 -1.00478 -1.00109 -0.99185 -0.54560 -0.53983 -0.53188 -0.53102 -0.52696 -0.51456 -0.43585 -0.42828 -0.39984 -0.39551 -0.38881 -0.36837 -0.33055 -0.32903 -0.32536 -0.32370 -0.32144 -0.30938 0.00851 0.04962 0.05005 0.06991 0.08490 0.09643 0.11842 0.12248 0.12666 0.14466 0.14862 0.15475 0.16385 0.16690 0.17849 0.18508 0.19091 0.20252 0.21347 0.21790 0.22442 0.24205 0.24446 0.24999 0.25530 0.27055 0.27416 0.28372 0.28898 0.29270 0.32465 0.36247 0.38052 0.40955 0.42854 0.45367 0.49992 0.51851 0.52770 0.53064 0.55045 0.56243 0.58348 0.58850 0.61436 0.63345 0.63669 0.65239 0.92790 0.92935 0.95298 0.96589 0.97906 0.98915 1.01006 1.02799 1.03895 1.04678 1.05003 1.06080 1.07327 1.08211 1.09020 1.09573 1.10460 1.11033 1.22131 1.23750 1.24899 1.26105 1.27923 1.28265 1.30173 1.33148 1.34456 1.34952 1.36805 1.38621 1.40838 1.41477 1.44352 1.47407 1.51797 1.53171 1.53638 1.58819 1.60501 1.62120 1.63229 1.65183 1.69254 1.70966 1.73707 1.78074 1.83272 1.84344 2.01602 2.02475 2.03095 2.04685 2.06314 2.19237 2.25306 2.29399 2.31522 2.35709 2.37118 2.38879 2.51418 2.53698 2.55585 2.59214 2.59891 2.61799 2.70152 2.70812 2.72525 2.75823 2.77378 2.84660 3.07036 3.07717 3.09477 3.10234 3.11032 3.11495 3.13233 3.13897 3.15087 3.16248 3.16858 3.18367 3.29698 3.30913 3.31622 3.32193 3.33436 3.38394 3.67164 3.69104 3.70265 3.71316 3.72690 3.73227 3.88868 3.89894 3.90970 3.92021 3.93725 3.94761 4.95809 4.99417 5.00347 5.01300 5.01732 5.02780 5.34411 5.38308 5.39323 5.40594 5.44960 5.47875 5.64013 5.64809 5.66196 5.66771 5.67425 5.73441 49.86626 49.87694 49.89211 49.90930 49.92888 49.94987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.724988 0.416214 0.308520 0.356474 0.351910 0.312454 -0.766317 0.346850 -0.726668 0.319818 0.425703 0.409667 -0.755556 0.405002 -0.742901 0.376096 -0.732521 0.420242 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.000253 0.006236 0.002817 0.001356 -0.010332 0.000175 0.00000 -7.77589127e-01 -5.82225495e-01 -1.42224260e+00 6.48773459e+01 -4.58891962e-01 6.68132155e+01 8.62158717e-01 2.08573578e-01 6.12517348e+01 -17.8250 -9.6531 -0.0011 -0.0010 0.0012 6.4858 14.7062 37.7093 46.8384 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.2372 37.2851 46.4310 56.3512 83.0077 137.3285 177.4383 192.9894 203.2885 205.5196 219.0895 237.4718 250.0129 256.2222 264.4191 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0.441542e+08 7.644972 17.603198 0.555947e+06 5.745034 13.228429 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9764 -1.4799 -3.6150 4.3777 -37.4240 -26.2288 -53.1304 -1.7297 5.6171 -0.7807 1.5038 12.6990 -14.2027 -1.7297 5.6171 -0.7807 -39.1110 -15.9622 -28.7249 -15.6322 0.4497 -20.7966 20.9803 -4.0573 6.7852 18.9803 -543.5825 -356.3505 -432.2904 20.6678 34.4010 -33.2268 -20.7373 15.6265 -19.5828 -154.4222 -143.1326 -125.3413 27.6533 23.8077 -11.4479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.877178 8.896E-10 1.597E-5 0.1446144 0.1595482 -458.7176298 -458.7166856 -458.7731662 -0.4560447,-3.4102852,3.8663299,9.0011646,-0.4595119,-5.0744844 C01 [X(H12O6)] 1.5856421 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0.000007888 -0.000010535 0.000002978 0.000001072 -0.000008810 0.000002372 0.000004861 0.000002919 -0.000001251 -0.000000230 -0.000019057 -0.000004250 0.000014605 -0.000002327 0.000015079 0.000005763 -0.000018297 0.000000753 -0.000026454 0.000002649 -0.000021729 -0.000002648 -0.000010556 0.000013884 -0.000009395 0.000043465 -0.000000596 0.000014574 -0.000001917 0.000003890 0.000008636 -0.000044536 0.000011242 -0.000007266 0.000030480 -0.000011233 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4359,-1.8112,-.8439;-1.1674,-1.562,.0684;-2.3254,-1.4512,-.949;-1.3542,.6979,1.1944;-.7004,-1.5673,2.4398;.9828,-.96,-2.7043;.889,1.5629,-.7404;1.3396,2.3039,-1.1633;1.9216,-.0262,1.267;2.2168,.5145,2.01;.7012,.9054,-1.4534;1.6519,.6147,.5724;-.6095,-1.0072,1.6596;.3354,-.7286,1.6209;-1.4963,1.5709,.788;-.704,1.6872,.2299;.2252,-.3928,-2.5147;-.3624,-.9324,-1.935; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4359,-1.8112,-.8439;-1.1674,-1.562,.0684;-2.3254,-1.4512,-.949;-1.3542,.6979,1.1944;-.7004,-1.5673,2.4398;.9828,-.96,-2.7043;.889,1.5629,-.7404;1.3396,2.3039,-1.1633;1.9216,-.0262,1.267;2.2168,.5145,2.01;.7012,.9054,-1.4534;1.6519,.6147,.5724;-.6095,-1.0072,1.6596;.3354,-.7286,1.6209;-1.4963,1.5709,.788;-.704,1.6872,.2299;.2252,-.3928,-2.5147;-.3624,-.9324,-1.935; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.2596390825 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0142231606 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983064 0.000000 0.965300 1.545374 0.000000 3.233642 2.531716 3.186798 0.000000 3.373843 2.416950 3.760001 2.666391 0.000000 3.167872 3.559932 3.777072 4.838332 5.446383 0.000000 4.098804 3.827220 4.411438 3.086035 4.736873 3.198543 0.000000 4.973831 4.769354 5.251555 3.923573 5.668332 3.626977 0.964852 0.000000 4.349118 3.652025 4.997823 3.355679 3.259682 4.186216 2.760616 3.416766 0.000000 5.186072 4.419744 5.766346 3.667525 3.609491 5.091321 3.229068 3.747188 0.965164 0.000000 3.509771 3.448971 3.868919 3.358381 4.820354 2.263530 0.987925 1.564444 3.123736 3.800665 0.000000 4.174318 3.597239 4.732993 3.070916 3.712346 3.696461 1.790125 2.442062 0.982795 1.547873 2.256583 0.000000 2.756183 1.775073 3.153708 1.917908 0.964728 4.645496 3.822412 4.767699 2.742823 3.228948 3.881592 2.987704 0.000000 3.222527 2.315870 3.769110 2.251968 1.564230 4.379509 3.336643 4.237478 1.770545 2.288281 3.500755 2.153366 0.985846 0.000000 3.755681 3.231225 3.582984 0.973380 3.634577 4.974662 2.832966 3.519520 3.802898 4.049183 3.208745 3.297259 2.862285 3.055515 0.000000 3.731918 3.285989 3.724024 1.526982 3.933855 4.296770 1.869374 2.549027 3.302239 3.615879 2.327981 2.611076 3.051652 2.975050 0.976080 0.000000 2.749981 3.158838 3.174433 4.176234 5.175193 0.965208 2.722768 3.215622 4.160915 5.026174 1.743028 3.546886 4.300975 4.150665 4.210370 3.566848 0.000000 1.764973 2.248985 2.257157 3.665343 4.433534 1.549833 3.036430 3.737134 4.036210 4.930435 2.177354 3.569047 3.603857 3.629506 3.868769 3.415570 0.986120 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.653,1.7116,-.2589;.6726,1.7507,-.319;1.8614,2.0332,.6271;-1.0343,.9198,1.356;-1.6058,2.4149,-.7766;2.4508,-1.1875,-1.256;-.1281,-1.902,.4959;-.0979,-2.8382,.7274;-1.7093,-.7699,-1.4635;-2.6365,-1.0003,-1.3267;.7819,-1.6574,.1991;-1.2141,-1.2768,-.7826;-1.0993,1.6844,-.4018;-1.3971,.8672,-.866;-.9094,.3008,2.0967;-.6424,-.526,1.652;2.2899,-.9626,-.3313;2.0872,.0024,-.3319; 1.5275748 1.3970589 1.1419622 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.02D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877178001602 -458.877178002 1 4.572892723505e+02 -1.673727734206e+03 4.633078924971e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT41.800S Fri Sep 30 02:56:16 2022 -19.12886 -19.12839 -19.12528 -19.12418 -19.12391 -19.10644 -1.02744 -1.01835 -1.01605 -1.00478 -1.00109 -0.99185 -0.54560 -0.53983 -0.53188 -0.53102 -0.52696 -0.51456 -0.43585 -0.42828 -0.39984 -0.39551 -0.38881 -0.36837 -0.33055 -0.32903 -0.32536 -0.32370 -0.32144 -0.30938 0.00851 0.04962 0.05005 0.06991 0.08490 0.09643 0.11842 0.12248 0.12666 0.14466 0.14862 0.15475 0.16385 0.16690 0.17849 0.18508 0.19091 0.20252 0.21347 0.21790 0.22442 0.24205 0.24446 0.24999 0.25530 0.27055 0.27416 0.28372 0.28898 0.29270 0.32465 0.36247 0.38052 0.40955 0.42854 0.45367 0.49992 0.51851 0.52770 0.53064 0.55045 0.56243 0.58348 0.58850 0.61436 0.63345 0.63669 0.65239 0.92790 0.92935 0.95298 0.96589 0.97906 0.98915 1.01006 1.02799 1.03895 1.04678 1.05003 1.06080 1.07327 1.08211 1.09020 1.09573 1.10460 1.11033 1.22131 1.23750 1.24899 1.26105 1.27923 1.28265 1.30173 1.33148 1.34456 1.34952 1.36805 1.38621 1.40838 1.41477 1.44352 1.47407 1.51797 1.53171 1.53638 1.58819 1.60501 1.62120 1.63229 1.65183 1.69254 1.70966 1.73707 1.78074 1.83272 1.84344 2.01602 2.02475 2.03095 2.04685 2.06314 2.19237 2.25306 2.29399 2.31522 2.35709 2.37118 2.38879 2.51418 2.53698 2.55585 2.59214 2.59891 2.61799 2.70152 2.70812 2.72525 2.75823 2.77378 2.84660 3.07036 3.07717 3.09477 3.10234 3.11032 3.11495 3.13233 3.13897 3.15087 3.16248 3.16858 3.18367 3.29698 3.30913 3.31622 3.32193 3.33436 3.38394 3.67164 3.69104 3.70265 3.71316 3.72690 3.73227 3.88868 3.89894 3.90970 3.92021 3.93725 3.94761 4.95809 4.99417 5.00347 5.01300 5.01732 5.02780 5.34411 5.38308 5.39323 5.40594 5.44960 5.47875 5.64013 5.64809 5.66196 5.66771 5.67425 5.73441 49.86626 49.87694 49.89211 49.90930 49.92888 49.94987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.724988 0.416214 0.308520 0.356474 0.351910 0.312454 -0.766318 0.346850 -0.726668 0.319818 0.425703 0.409667 -0.755556 0.405002 -0.742901 0.376096 -0.732521 0.420242 0.00000 -1.9764 -1.4799 -3.6150 4.3777 -37.4240 -26.2287 -53.1304 -1.7297 5.6171 -0.7807 1.5038 12.6990 -14.2027 -1.7297 5.6171 -0.7807 -39.1110 -15.9622 -28.7249 -15.6322 0.4497 -20.7967 20.9803 -4.0573 6.7852 18.9803 -543.5824 -356.3504 -432.2904 20.6678 34.4010 -33.2268 -20.7373 15.6265 -19.5828 -154.4222 -143.1326 -125.3413 27.6533 23.8077 -11.4479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.877178 RMSD=1.344e-09 Dipole=1.5856422,-0.3933904,0.5453333 Quadrupole=-0.4560448,-3.4102852,3.86633,9.0011646,-0.4595119,-5.0744843 PG=C01 [X(H12O6)] 0 -1.435885441 -1.8111738385 -0.8439018956 0 -1.1673931506 -1.561962982 0.0683592631 0 -2.3253830336 -1.4512336116 -0.9489797581 0 -1.3542178533 0.6978598199 1.1943627806 0 -0.7003937046 -1.5673442069 2.4397571422 0 0.9827665801 -0.9599960829 -2.7042870061 0 0.8890019655 1.5629003492 -0.7403929373 0 1.339570068 2.3038989682 -1.1632990949 0 1.9216140416 -0.0261787393 1.2669791334 0 2.2167502943 0.514487833 2.0100242625 0 0.7012346801 0.9053853854 -1.4534233702 0 1.6518988898 0.6146587398 0.5723806134 0 -0.6094907925 -1.0072352484 1.6595554764 0 0.3353631723 -0.7285775075 1.6209200039 0 -1.4962828357 1.5708844067 0.7880213034 0 -0.7039798646 1.6871703447 0.2299299899 0 0.2251718337 -0.39279034 -2.5146726727 0 -0.3624047628 -0.9324355626 -1.9350433714 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4359,-1.8112,-.8439;-1.1674,-1.562,.0684;-2.3254,-1.4512,-.949;-1.3542,.6979,1.1944;-.7004,-1.5673,2.4398;.9828,-.96,-2.7043;.889,1.5629,-.7404;1.3396,2.3039,-1.1633;1.9216,-.0262,1.267;2.2168,.5145,2.01;.7012,.9054,-1.4534;1.6519,.6147,.5724;-.6095,-1.0072,1.6596;.3354,-.7286,1.6209;-1.4963,1.5709,.788;-.704,1.6872,.2299;.2252,-.3928,-2.5147;-.3624,-.9324,-1.935; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.2596390825 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0142231606 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983064 0.000000 0.965300 1.545374 0.000000 3.233642 2.531716 3.186798 0.000000 3.373843 2.416950 3.760001 2.666391 0.000000 3.167872 3.559932 3.777072 4.838332 5.446383 0.000000 4.098804 3.827220 4.411438 3.086035 4.736873 3.198543 0.000000 4.973831 4.769354 5.251555 3.923573 5.668332 3.626977 0.964852 0.000000 4.349118 3.652025 4.997823 3.355679 3.259682 4.186216 2.760616 3.416766 0.000000 5.186072 4.419744 5.766346 3.667525 3.609491 5.091321 3.229068 3.747188 0.965164 0.000000 3.509771 3.448971 3.868919 3.358381 4.820354 2.263530 0.987925 1.564444 3.123736 3.800665 0.000000 4.174318 3.597239 4.732993 3.070916 3.712346 3.696461 1.790125 2.442062 0.982795 1.547873 2.256583 0.000000 2.756183 1.775073 3.153708 1.917908 0.964728 4.645496 3.822412 4.767699 2.742823 3.228948 3.881592 2.987704 0.000000 3.222527 2.315870 3.769110 2.251968 1.564230 4.379509 3.336643 4.237478 1.770545 2.288281 3.500755 2.153366 0.985846 0.000000 3.755681 3.231225 3.582984 0.973380 3.634577 4.974662 2.832966 3.519520 3.802898 4.049183 3.208745 3.297259 2.862285 3.055515 0.000000 3.731918 3.285989 3.724024 1.526982 3.933855 4.296770 1.869374 2.549027 3.302239 3.615879 2.327981 2.611076 3.051652 2.975050 0.976080 0.000000 2.749981 3.158838 3.174433 4.176234 5.175193 0.965208 2.722768 3.215622 4.160915 5.026174 1.743028 3.546886 4.300975 4.150665 4.210370 3.566848 0.000000 1.764973 2.248985 2.257157 3.665343 4.433534 1.549833 3.036430 3.737134 4.036210 4.930435 2.177354 3.569047 3.603857 3.629506 3.868769 3.415570 0.986120 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.653,1.7116,-.2589;.6726,1.7507,-.319;1.8614,2.0332,.6271;-1.0343,.9198,1.356;-1.6058,2.4149,-.7766;2.4508,-1.1875,-1.256;-.1281,-1.902,.4959;-.0979,-2.8382,.7274;-1.7093,-.7699,-1.4635;-2.6365,-1.0003,-1.3267;.7819,-1.6574,.1991;-1.2141,-1.2768,-.7826;-1.0993,1.6844,-.4018;-1.3971,.8672,-.866;-.9094,.3008,2.0967;-.6424,-.526,1.652;2.2899,-.9626,-.3313;2.0872,.0024,-.3319; 1.5275748 1.3970589 1.1419622 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.02D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877178001602 -458.877178002 1 4.572892723505e+02 -1.673727734206e+03 4.633078924971e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 7.7273 160.45 0.0249 0.000 30 31 0.69351 -458.593205675 2 Singlet-A 7.9962 155.05 0.0312 0.000 28 31 0.13535 28 33 -0.11180 29 31 0.66696 3 Singlet-A 8.0614 153.80 0.0292 0.000 27 31 -0.15616 28 31 0.64990 29 31 -0.12983 29 33 -0.10427 4 Singlet-A 8.1087 152.90 0.0696 0.000 27 31 0.65855 27 33 0.11121 28 31 0.15527 5 Singlet-A 8.2019 151.17 0.1279 0.000 25 32 0.11796 26 31 0.67583 6 Singlet-A 8.2736 149.86 0.1590 0.000 25 31 0.68043 26 32 0.11845 7 Singlet-A 8.9444 138.62 0.0014 0.000 30 32 0.65463 30 33 -0.22609 8 Singlet-A 9.0624 136.81 0.0047 0.000 24 31 0.10717 27 33 0.12518 30 32 0.22541 30 33 0.62728 9 Singlet-A 9.1498 135.50 0.0237 0.000 24 31 0.25248 25 33 0.11362 28 31 0.14849 28 33 0.20980 28 34 -0.13858 29 32 0.24062 29 33 0.47312 10 Singlet-A 9.1768 135.11 0.0166 0.000 24 31 0.11699 26 32 -0.11178 27 31 -0.12537 27 33 0.14779 28 32 -0.24420 28 33 -0.21549 29 32 0.42734 29 33 -0.24622 11 Singlet-A 9.2094 134.63 0.0115 0.000 25 32 -0.12585 27 32 -0.14633 27 33 0.18403 28 32 0.24950 28 33 0.42912 29 31 0.11671 29 32 0.16504 29 33 -0.25699 29 34 -0.10659 12 Singlet-A 9.2288 134.34 0.0362 0.000 24 31 -0.30285 25 32 -0.16824 27 32 0.24010 27 33 -0.23418 28 32 0.26967 29 32 0.31391 29 33 0.10857 30 33 0.16059 13 Singlet-A 9.2809 133.59 0.0276 0.000 25 31 -0.15241 25 33 -0.17956 26 32 0.43420 27 32 -0.24121 28 32 0.19688 28 33 -0.24111 28 35 0.11965 29 34 0.11478 14 Singlet-A 9.3204 133.02 0.0032 0.000 24 31 0.40294 25 32 -0.27650 26 31 0.11942 26 32 -0.18387 26 33 0.16187 27 32 -0.11750 27 33 -0.33919 28 32 0.10299 15 Singlet-A 9.3437 132.69 0.0162 0.000 26 32 0.10498 28 32 -0.10411 30 34 0.62713 30 36 -0.17318 16 Singlet-A 9.3901 132.04 0.0283 0.000 24 31 0.11909 26 32 -0.24367 27 32 0.15690 27 33 0.38368 28 32 0.37036 28 33 -0.20666 29 32 -0.10134 30 34 0.16281 17 Singlet-A 9.4039 131.84 0.0354 0.000 25 32 -0.18083 26 32 0.26072 26 33 0.20850 27 32 0.46701 27 34 0.10420 28 33 0.10614 29 32 -0.21969 29 33 -0.10496 30 34 -0.10785 18 Singlet-A 9.4472 131.24 0.0055 0.000 24 31 0.28688 25 32 0.42791 26 32 0.12265 26 33 -0.14849 27 32 0.18367 27 33 -0.15606 28 32 0.21802 29 32 0.13368 29 33 -0.19382 19 Singlet-A 9.4881 130.67 0.0065 0.000 25 32 -0.22801 25 33 0.46990 26 32 0.18083 26 33 -0.35524 28 33 -0.12739 20 Singlet-A 9.5056 130.43 0.0264 0.000 24 31 -0.14705 25 32 0.18450 25 33 0.39699 26 33 0.46618 27 32 -0.11797 28 34 -0.10944 PT1102.400S Fri Sep 30 02:58:35 2022 -19.12886 -19.12839 -19.12528 -19.12418 -19.12391 -19.10644 -1.02744 -1.01835 -1.01605 -1.00478 -1.00109 -0.99185 -0.54560 -0.53983 -0.53188 -0.53102 -0.52696 -0.51456 -0.43585 -0.42828 -0.39984 -0.39551 -0.38881 -0.36837 -0.33055 -0.32903 -0.32536 -0.32370 -0.32144 -0.30938 0.00851 0.04962 0.05005 0.06991 0.08490 0.09643 0.11842 0.12248 0.12666 0.14466 0.14862 0.15475 0.16385 0.16690 0.17849 0.18508 0.19091 0.20252 0.21347 0.21790 0.22442 0.24205 0.24446 0.24999 0.25530 0.27055 0.27416 0.28372 0.28898 0.29270 0.32465 0.36247 0.38052 0.40955 0.42854 0.45367 0.49992 0.51851 0.52770 0.53064 0.55045 0.56243 0.58348 0.58850 0.61436 0.63345 0.63669 0.65239 0.92790 0.92935 0.95298 0.96589 0.97906 0.98915 1.01006 1.02799 1.03895 1.04678 1.05003 1.06080 1.07327 1.08211 1.09020 1.09573 1.10460 1.11033 1.22131 1.23750 1.24899 1.26105 1.27923 1.28265 1.30173 1.33148 1.34456 1.34952 1.36805 1.38621 1.40838 1.41477 1.44352 1.47407 1.51797 1.53171 1.53638 1.58819 1.60501 1.62120 1.63229 1.65183 1.69254 1.70966 1.73707 1.78074 1.83272 1.84344 2.01602 2.02475 2.03095 2.04685 2.06314 2.19237 2.25306 2.29399 2.31522 2.35709 2.37118 2.38879 2.51418 2.53698 2.55585 2.59214 2.59891 2.61799 2.70152 2.70812 2.72525 2.75823 2.77378 2.84660 3.07036 3.07717 3.09477 3.10234 3.11032 3.11495 3.13233 3.13897 3.15087 3.16248 3.16858 3.18367 3.29698 3.30913 3.31622 3.32193 3.33436 3.38394 3.67164 3.69104 3.70265 3.71316 3.72690 3.73227 3.88868 3.89894 3.90970 3.92021 3.93725 3.94761 4.95809 4.99417 5.00347 5.01300 5.01732 5.02780 5.34411 5.38308 5.39323 5.40594 5.44960 5.47875 5.64013 5.64809 5.66196 5.66771 5.67425 5.73441 49.86626 49.87694 49.89211 49.90930 49.92888 49.94987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.724988 0.416214 0.308520 0.356474 0.351910 0.312454 -0.766318 0.346850 -0.726668 0.319818 0.425703 0.409667 -0.755556 0.405002 -0.742901 0.376096 -0.732521 0.420242 0.00000 -1.9764 -1.4799 -3.6150 4.3777 -37.4240 -26.2287 -53.1304 -1.7297 5.6171 -0.7807 1.5038 12.6990 -14.2027 -1.7297 5.6171 -0.7807 -39.1110 -15.9622 -28.7249 -15.6322 0.4497 -20.7967 20.9803 -4.0573 6.7852 18.9803 -543.5824 -356.3504 -432.2904 20.6678 34.4010 -33.2268 -20.7373 15.6265 -19.5828 -154.4222 -143.1326 -125.3413 27.6533 23.8077 -11.4479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.877178 RMSD=1.344e-09 PG=C01 [X(H12O6)] 0 -1.435885441 -1.8111738385 -0.8439018956 0 -1.1673931506 -1.561962982 0.0683592631 0 -2.3253830336 -1.4512336116 -0.9489797581 0 -1.3542178533 0.6978598199 1.1943627806 0 -0.7003937046 -1.5673442069 2.4397571422 0 0.9827665801 -0.9599960829 -2.7042870061 0 0.8890019655 1.5629003492 -0.7403929373 0 1.339570068 2.3038989682 -1.1632990949 0 1.9216140416 -0.0261787393 1.2669791334 0 2.2167502943 0.514487833 2.0100242625 0 0.7012346801 0.9053853854 -1.4534233702 0 1.6518988898 0.6146587398 0.5723806134 0 -0.6094907925 -1.0072352484 1.6595554764 0 0.3353631723 -0.7285775075 1.6209200039 0 -1.4962828357 1.5708844067 0.7880213034 0 -0.7039798646 1.6871703447 0.2299299899 0 0.2251718337 -0.39279034 -2.5146726727 0 -0.3624047628 -0.9324355626 -1.9350433714 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.4359,-1.8112,-.8439;-1.1674,-1.562,.0684;-2.3254,-1.4512,-.949;-1.3542,.6979,1.1944;-.7004,-1.5673,2.4398;.9828,-.96,-2.7043;.889,1.5629,-.7404;1.3396,2.3039,-1.1633;1.9216,-.0262,1.267;2.2168,.5145,2.01;.7012,.9054,-1.4534;1.6519,.6147,.5724;-.6095,-1.0072,1.6596;.3354,-.7286,1.6209;-1.4963,1.5709,.788;-.704,1.6872,.2299;.2252,-.3928,-2.5147;-.3624,-.9324,-1.935; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF40 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 294.2596390825 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0142231606 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983064 0.000000 0.965300 1.545374 0.000000 3.233642 2.531716 3.186798 0.000000 3.373843 2.416950 3.760001 2.666391 0.000000 3.167872 3.559932 3.777072 4.838332 5.446383 0.000000 4.098804 3.827220 4.411438 3.086035 4.736873 3.198543 0.000000 4.973831 4.769354 5.251555 3.923573 5.668332 3.626977 0.964852 0.000000 4.349118 3.652025 4.997823 3.355679 3.259682 4.186216 2.760616 3.416766 0.000000 5.186072 4.419744 5.766346 3.667525 3.609491 5.091321 3.229068 3.747188 0.965164 0.000000 3.509771 3.448971 3.868919 3.358381 4.820354 2.263530 0.987925 1.564444 3.123736 3.800665 0.000000 4.174318 3.597239 4.732993 3.070916 3.712346 3.696461 1.790125 2.442062 0.982795 1.547873 2.256583 0.000000 2.756183 1.775073 3.153708 1.917908 0.964728 4.645496 3.822412 4.767699 2.742823 3.228948 3.881592 2.987704 0.000000 3.222527 2.315870 3.769110 2.251968 1.564230 4.379509 3.336643 4.237478 1.770545 2.288281 3.500755 2.153366 0.985846 0.000000 3.755681 3.231225 3.582984 0.973380 3.634577 4.974662 2.832966 3.519520 3.802898 4.049183 3.208745 3.297259 2.862285 3.055515 0.000000 3.731918 3.285989 3.724024 1.526982 3.933855 4.296770 1.869374 2.549027 3.302239 3.615879 2.327981 2.611076 3.051652 2.975050 0.976080 0.000000 2.749981 3.158838 3.174433 4.176234 5.175193 0.965208 2.722768 3.215622 4.160915 5.026174 1.743028 3.546886 4.300975 4.150665 4.210370 3.566848 0.000000 1.764973 2.248985 2.257157 3.665343 4.433534 1.549833 3.036430 3.737134 4.036210 4.930435 2.177354 3.569047 3.603857 3.629506 3.868769 3.415570 0.986120 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.653,1.7116,-.2589;.6726,1.7507,-.319;1.8614,2.0332,.6271;-1.0343,.9198,1.356;-1.6058,2.4149,-.7766;2.4508,-1.1875,-1.256;-.1281,-1.902,.4959;-.0979,-2.8382,.7274;-1.7093,-.7699,-1.4635;-2.6365,-1.0003,-1.3267;.7819,-1.6574,.1991;-1.2141,-1.2768,-.7826;-1.0993,1.6844,-.4018;-1.3971,.8672,-.866;-.9094,.3008,2.0967;-.6424,-.526,1.652;2.2899,-.9626,-.3313;2.0872,.0024,-.3319; 1.5275748 1.3970589 1.1419622 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 342 RedAO= T EigKep= 2.56D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.881984668993 -458.893151949440 -0.011167280447 -458.893202186749 -0.000050237309 -458.893211298454 -0.000009111705 -458.893216919432 -0.000005620978 -458.893216956275 -0.000000036843 -458.893216973273 -0.000000016998 -458.893216973410 -0.000000000137 -458.893216973 8 4.572488252654e+02 -1.673830852536e+03 4.634354189408e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT402.400S Fri Sep 30 02:59:26 2022 -19.12857 -19.12813 -19.12511 -19.12402 -19.12369 -19.10667 -1.02653 -1.01747 -1.01503 -1.00378 -1.00004 -0.99090 -0.54455 -0.53879 -0.53075 -0.52996 -0.52590 -0.51361 -0.43596 -0.42833 -0.40014 -0.39562 -0.38906 -0.36869 -0.33088 -0.32933 -0.32563 -0.32395 -0.32171 -0.30999 0.00733 0.04752 0.04854 0.06803 0.08302 0.09457 0.11752 0.12141 0.12580 0.14361 0.14736 0.15341 0.16217 0.16502 0.17661 0.18266 0.18850 0.19894 0.21150 0.21606 0.22042 0.23847 0.24048 0.24614 0.25145 0.26606 0.27159 0.28135 0.28603 0.29043 0.31618 0.34674 0.36753 0.39583 0.41292 0.43853 0.48047 0.49111 0.49967 0.50203 0.51681 0.52309 0.53710 0.54950 0.55272 0.57077 0.58760 0.59551 0.61223 0.62760 0.63873 0.66535 0.66621 0.67838 0.70394 0.71701 0.73562 0.74740 0.77754 0.78509 0.79698 0.81284 0.82583 0.83778 0.84863 0.85918 0.86538 0.88302 0.88361 0.89570 0.91408 0.93163 0.93719 0.94358 0.95589 0.96405 0.96900 0.98502 0.99777 1.01779 1.02700 1.04459 1.04871 1.05412 1.06251 1.07289 1.08237 1.09732 1.10939 1.11373 1.13337 1.13513 1.13842 1.18294 1.20486 1.20617 1.23102 1.24309 1.25552 1.26105 1.28685 1.30310 1.30956 1.32294 1.33432 1.35461 1.36146 1.38231 1.39432 1.42555 1.46587 1.49389 1.49968 1.52057 1.53612 1.55504 1.56799 1.57437 1.58993 1.59754 1.61330 1.65087 1.66595 1.71388 1.74172 1.80561 1.85548 1.87693 1.88288 1.99904 2.04106 2.06553 2.12922 2.20407 2.21305 2.23611 2.26016 2.32440 2.65691 2.68585 2.69710 2.72966 2.73297 2.75910 2.78502 2.79507 2.84657 2.87735 2.94308 2.97757 3.07356 3.11521 3.12530 3.14303 3.15816 3.18865 3.19543 3.22629 3.25209 3.26699 3.27546 3.29357 3.31999 3.34308 3.36605 3.37981 3.39782 3.41429 3.43420 3.45211 3.45544 3.45821 3.48058 3.48825 3.50834 3.51829 3.52949 3.54296 3.57110 3.59752 3.78776 3.80172 3.80599 3.85807 3.86384 3.98198 4.01465 4.02417 4.03884 4.04651 4.05361 4.09220 4.14564 4.15485 4.16985 4.17354 4.20402 4.23649 4.29846 4.31465 4.33514 4.37314 4.38178 4.41213 4.62358 4.63482 4.63920 4.64451 4.65540 4.76122 4.82853 4.84114 4.85022 4.85415 4.87197 4.89780 5.00598 5.02271 5.04952 5.05514 5.06829 5.12879 5.13844 5.15391 5.17456 5.19446 5.21583 5.24847 5.26722 5.27540 5.29044 5.29806 5.30697 5.34259 5.35367 5.36095 5.37210 5.39395 5.40630 5.41226 5.43000 5.44700 5.45229 5.46489 5.47869 5.50102 5.53868 5.57096 5.57691 5.58501 5.59728 5.59882 5.61187 5.64943 5.67783 5.68533 5.72883 5.75967 5.78379 5.78586 5.79374 5.83745 5.87919 5.91455 6.92449 6.93387 6.97240 6.98459 6.99806 7.00168 7.01413 7.03083 7.04422 7.06299 7.10477 7.14622 14.34582 14.35118 14.36787 14.37641 14.37794 14.38371 14.39031 14.39665 14.39961 14.41458 14.42328 14.43090 14.45000 14.45353 14.46926 14.48287 14.48846 14.49363 14.64945 14.66509 14.66680 14.67073 14.67871 14.68595 15.05987 15.06220 15.06558 15.06743 15.07442 15.10689 50.00147 50.00678 50.01887 50.02140 50.04723 50.06019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.767309 0.466738 0.289343 0.376584 0.307575 0.292695 -0.752315 0.304176 -0.775777 0.292753 0.477156 0.471823 -0.730092 0.449735 -0.815977 0.408926 -0.795866 0.499832 -0.00000 -1.8598 -1.4232 -3.5075 4.2175 -37.1448 -26.2226 -52.1162 -1.7788 5.4616 -0.8250 1.3498 12.2719 -13.6217 -1.7788 5.4616 -0.8250 -37.3817 -15.5761 -27.3146 -15.0775 0.4732 -20.3035 20.0117 -3.7624 6.8322 18.3882 -540.5456 -357.0280 -422.0356 19.8591 34.2370 -33.3615 -21.4963 14.2816 -18.1328 -153.0727 -141.3899 -124.6815 26.7082 22.7877 -11.1351 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.893217 RMSD=7.806e-09 Dipole=1.5293471,-0.3921638,0.510427 Quadrupole=-0.4748971,-3.2619533,3.7368505,8.6265248,-0.4695468,-4.9968806 PG=C01 [X(H12O6)] 0 -1.435885441 -1.8111738385 -0.8439018956 0 -1.1673931506 -1.561962982 0.0683592631 0 -2.3253830336 -1.4512336116 -0.9489797581 0 -1.3542178533 0.6978598199 1.1943627806 0 -0.7003937046 -1.5673442069 2.4397571422 0 0.9827665801 -0.9599960829 -2.7042870061 0 0.8890019655 1.5629003492 -0.7403929373 0 1.339570068 2.3038989682 -1.1632990949 0 1.9216140416 -0.0261787393 1.2669791334 0 2.2167502943 0.514487833 2.0100242625 0 0.7012346801 0.9053853854 -1.4534233702 0 1.6518988898 0.6146587398 0.5723806134 0 -0.6094907925 -1.0072352484 1.6595554764 0 0.3353631723 -0.7285775075 1.6209200039 0 -1.4962828357 1.5708844067 0.7880213034 0 -0.7039798646 1.6871703447 0.2299299899 0 0.2251718337 -0.39279034 -2.5146726727 0 -0.3624047628 -0.9324355626 -1.9350433714