Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization 9Agua-solo CONF235 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9599,2.5319,.099;-1.6515,1.9117,-.2108;-.8735,3.1725,-.6127;-2.2723,-.0593,-1.2722;-.6988,-1.2637,1.0154;-.9125,-1.5832,-1.2849;.7919,.2399,-3.0247;1.4342,-.4395,-3.2502;1.131,.8479,-.3842;1.8522,.9217,.2812;1.0317,.5085,-2.1142;.4353,1.4962,-.1355;.0938,-1.5348,.5054;.4496,-.686,.1575;-2.7322,.5905,-.6821;-3.6087,.728,-1.0545;-1.3472,-1.2299,-2.0765;-.6355,-.7127,-2.5109;3.0265,.7807,1.5709;2.7973,-.1336,1.8521;2.6636,1.3422,2.2632;2.2342,-1.7667,2.2183;1.4351,-1.7664,1.6474;2.8552,-2.3433,1.7616;-2.1881,-.5658,1.7624;-2.5132,-.1628,.9323;-1.8041,.1737,2.2431; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211534/Gau-800.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211534/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-solo CONF235 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 -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 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 7 7 7 9 9 9 9 10 13 13 15 15 17 19 19 20 22 22 25 25 2 3 12 15 15 17 13 25 17 8 11 18 10 11 12 14 19 14 23 16 26 18 20 21 22 23 24 26 27 0.9792 0.9615 1.7534 1.7708 0.9909 1.695 0.9807 1.8064 0.9697 0.9617 0.9791 1.7913 0.9841 1.7658 0.9829 1.7636 1.7499 0.984 1.7768 0.9622 1.7949 0.9812 0.9837 0.9624 1.7658 0.9821 0.9626 0.9784 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A30 A31 A32 A33 2 2 3 8 8 11 10 10 10 11 11 12 5 5 14 2 2 2 4 4 16 4 4 6 10 10 20 20 20 23 5 5 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 12 12 11 18 18 11 12 14 12 14 14 14 23 23 4 16 26 16 26 26 6 18 18 20 21 21 23 24 24 26 27 27 104.5483 98.3721 102.8892 104.3729 102.9343 94.2636 135.9006 107.3445 98.0902 109.5642 96.4326 102.8572 103.7449 108.176 93.8274 111.3735 123.524 89.9589 106.6233 101.7588 121.2808 96.2517 103.9966 103.1931 97.4231 103.3031 104.4035 97.9658 104.4723 104.4323 94.7108 100.0486 103.8878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 15 13 9 7 1 9 7 19 13 15 1 15 13 9 7 1 9 7 19 13 15 2 4 5 10 11 12 14 18 20 23 26 2 4 5 10 11 12 14 18 20 23 26 15 17 25 19 9 9 13 17 22 22 25 15 17 25 19 9 9 13 17 22 22 25 7 5 1 23 4 4 4 1 2 10 9 7 5 1 23 4 4 4 1 2 10 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.0325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.4556 172.1114 169.8058 168.1596 171.4141 182.3654 174.4858 173.8803 171.144 167.7284 171.9215 181.0408 175.8948 180.7381 177.2366 176.0985 181.9199 188.2179 177.2757 180.9998 181.982 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 2 3 3 3 3 3 3 12 12 12 8 8 8 18 18 18 8 8 11 11 10 10 11 11 12 12 11 11 12 12 14 14 5 5 14 14 14 14 23 23 2 2 16 16 26 26 2 2 4 4 16 16 10 10 21 21 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 9 9 9 9 9 9 15 15 15 15 15 15 9 9 9 9 9 9 17 17 17 17 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 25 25 25 25 17 17 17 17 17 17 25 25 25 25 25 25 22 22 22 22 10 11 14 10 11 14 4 16 26 4 16 26 10 12 14 10 12 14 4 6 4 6 5 23 5 23 5 23 20 21 20 21 20 21 20 24 20 24 26 27 26 27 6 18 6 18 6 18 5 27 5 27 5 27 23 24 23 24 -144.2213 59.1144 -40.4716 109.5997 -47.0646 -146.6506 80.1984 -49.7907 -178.0948 -24.5933 -154.5824 77.1135 34.8424 -176.1461 -71.5754 137.3265 -73.662 30.9086 164.1052 65.997 59.133 -38.9752 101.4313 -7.8213 -120.333 130.4144 -8.23 -117.4826 -93.3786 160.7744 112.0691 6.2222 7.8927 -97.9542 -95.8608 158.4919 8.9471 -96.7002 56.8177 -47.6027 154.6736 50.2531 75.436 -29.0296 -144.5103 111.024 -16.9397 -121.4053 -83.8662 15.9029 27.3886 127.1577 145.6722 -114.5587 -9.5943 96.9831 95.1105 -158.3121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 596.2528206470 27 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= 306 RedAO= T EigKep= 2.10D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 25 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00168 0.00247 0.00255 0.00310 0.00351 0.00373 0.00464 0.00547 0.00584 0.00799 0.00907 0.01139 0.01243 0.01325 0.01469 0.01717 0.02106 0.02233 0.03453 0.03659 0.03718 0.03970 0.04035 0.04165 0.04653 0.04727 0.04910 0.05075 0.05101 0.05171 0.05364 0.05534 0.05590 0.05828 0.06077 0.06210 0.06348 0.06502 0.06701 0.06763 0.06857 0.07208 0.07368 0.07412 0.07612 0.07839 0.08069 0.08198 0.08423 0.08681 0.08994 0.09729 0.10894 0.11819 0.12288 0.21887 0.44115 0.46803 0.47855 0.48411 0.48948 0.49515 0.49898 0.50310 0.50620 0.50912 0.52660 0.54820 0.55013 0.55032 0.55071 0.55096 0.55187 0.63653 -1.08669399e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 1.85474 1.82365 3.37901 3.39014 1.86789 3.32153 1.85586 3.44460 1.84522 1.82358 1.85570 3.46790 1.85594 3.36703 1.85719 3.38113 3.40171 1.86160 3.40110 1.82310 3.42113 1.85405 1.85985 1.82368 3.38774 1.85973 1.82375 1.85332 1.82411 1.83543 1.75529 1.91783 1.83477 1.91710 1.64710 2.35439 1.87908 1.73594 1.94303 1.64897 1.76517 1.81866 1.84243 1.62347 1.95483 2.16296 1.48843 1.86509 1.78393 2.16281 1.67449 1.82511 1.80142 1.70718 1.93856 1.83701 1.75357 1.93844 1.83675 1.66018 1.86853 1.83066 3.09506 2.94201 3.04210 2.94273 2.93118 2.95676 3.16932 3.00303 3.02483 2.97421 2.96376 2.99162 3.17584 3.04634 3.06930 3.14007 3.13858 3.16566 3.27227 3.05708 3.09655 3.26448 -2.58046 0.91056 -0.77742 1.79753 -0.99463 -2.68261 1.67586 -0.62800 -2.85475 -0.31362 -2.61748 1.43896 0.42628 3.05800 -1.43756 2.35014 -1.30133 0.48630 2.98216 1.27799 1.12454 -0.57963 1.78184 -0.07739 -2.11068 2.31326 -0.13928 -1.99852 -1.72840 2.66011 1.78397 -0.11070 -0.01295 -1.90762 -1.79708 2.49452 0.02944 -1.96214 0.95536 -0.90259 2.65310 0.79515 1.20488 -0.61362 -2.59962 1.86507 -0.31171 -2.13021 -1.42812 0.43904 0.51785 2.38501 2.59563 -1.82040 0.04788 1.96352 2.02416 -2.34338 0.00002 0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -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 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 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 -0.00001 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 -0.00000 -0.00001 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00020 -0.00002 -0.00105 -0.00293 -0.00006 0.00094 0.00004 -0.00107 0.00011 -0.00001 0.00008 0.00205 -0.00002 -0.00114 0.00009 -0.00140 0.00045 0.00014 0.00019 0.00001 -0.00087 -0.00012 0.00011 0.00000 -0.00176 -0.00001 -0.00001 0.00005 -0.00003 0.00019 -0.00047 0.00137 -0.00003 -0.00238 -0.00003 -0.00056 0.00007 0.00097 -0.00072 0.00076 0.00064 0.00036 -0.00251 -0.00108 0.00025 -0.00205 0.00516 -0.00005 0.00006 -0.00257 -0.00156 -0.00004 -0.00007 -0.00114 -0.00152 -0.00007 0.00083 0.00043 0.00004 -0.00082 0.00352 0.00015 -0.00004 -0.00005 0.00131 -0.00025 0.00026 0.00020 0.00012 -0.00097 0.00035 -0.00002 -0.00096 -0.00097 -0.00046 -0.00122 0.00005 -0.00024 0.00008 -0.00148 0.00082 0.00029 -0.00052 -0.00015 0.00004 0.00235 0.00141 -0.00034 0.00197 0.00103 -0.00176 0.00000 0.00000 -0.00311 -0.00135 -0.00135 0.00431 0.00131 0.00217 0.00174 -0.00127 -0.00040 -0.00219 -0.00030 -0.00171 0.00018 -0.00078 0.00194 -0.00094 0.00179 -0.00141 0.00131 -0.00313 -0.00213 -0.00031 0.00068 -0.00136 -0.00036 -0.00294 -0.00390 -0.00305 -0.00401 -0.00154 -0.00198 -0.00266 -0.00311 0.00197 0.00247 -0.00041 0.00009 -0.00358 -0.00308 0.00228 0.00561 0.00314 0.00647 0.00172 0.00505 0.00247 0.00312 0.00044 0.00109 -0.00020 0.00004 0.00063 0.00307 0.00006 -0.00085 -0.00002 0.00083 -0.00010 0.00003 -0.00005 -0.00185 0.00005 0.00122 -0.00005 0.00129 -0.00076 -0.00010 -0.00032 -0.00001 0.00089 0.00010 -0.00011 -0.00001 0.00167 0.00002 0.00001 -0.00003 0.00004 -0.00021 0.00060 -0.00165 -0.00013 0.00274 0.00011 0.00065 0.00000 -0.00111 0.00086 -0.00081 -0.00117 -0.00035 0.00266 0.00107 -0.00038 0.00230 -0.00543 0.00003 -0.00020 0.00280 0.00138 -0.00002 0.00001 0.00115 0.00171 0.00013 -0.00102 -0.00059 -0.00002 0.00085 -0.00393 -0.00020 -0.00049 0.00008 -0.00102 0.00007 -0.00042 0.00041 -0.00038 0.00077 0.00014 -0.00014 0.00098 0.00135 0.00022 0.00114 -0.00039 0.00074 -0.00029 0.00133 -0.00038 -0.00056 0.00055 0.00021 0.00035 -0.00227 -0.00128 0.00072 -0.00191 -0.00091 0.00151 -0.00008 -0.00041 0.00328 0.00169 0.00136 -0.00472 -0.00111 -0.00252 -0.00169 0.00191 0.00050 0.00246 0.00085 0.00212 0.00052 0.00067 -0.00225 0.00087 -0.00205 0.00135 -0.00157 0.00327 0.00215 -0.00051 -0.00163 0.00117 0.00005 0.00313 0.00439 0.00324 0.00450 0.00158 0.00210 0.00280 0.00332 -0.00286 -0.00325 -0.00024 -0.00063 0.00302 0.00263 -0.00208 -0.00583 -0.00309 -0.00684 -0.00174 -0.00549 -0.00244 -0.00320 -0.00007 -0.00083 0.00000 0.00001 -0.00042 0.00014 0.00000 0.00009 0.00001 -0.00023 0.00000 0.00002 0.00002 0.00021 0.00002 0.00008 0.00005 -0.00010 -0.00031 0.00004 -0.00013 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00009 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00013 -0.00027 -0.00015 0.00036 0.00008 0.00010 0.00008 -0.00013 0.00014 -0.00005 -0.00053 0.00001 0.00014 -0.00001 -0.00013 0.00025 -0.00027 -0.00002 -0.00014 0.00022 -0.00018 -0.00006 -0.00006 0.00001 0.00019 0.00006 -0.00019 -0.00016 0.00002 0.00004 -0.00041 -0.00005 -0.00053 0.00003 0.00028 -0.00018 -0.00016 0.00061 -0.00026 -0.00020 0.00049 -0.00015 0.00003 0.00038 -0.00024 -0.00008 -0.00034 0.00049 -0.00021 -0.00015 0.00044 -0.00027 0.00002 0.00006 0.00040 0.00008 0.00014 0.00038 0.00006 0.00012 -0.00025 -0.00008 -0.00041 0.00017 0.00034 0.00001 -0.00041 0.00019 -0.00035 0.00005 0.00065 0.00010 0.00027 0.00056 0.00042 0.00071 -0.00011 -0.00031 -0.00007 -0.00026 -0.00006 -0.00026 0.00013 0.00001 -0.00083 -0.00095 -0.00019 -0.00031 0.00019 0.00049 0.00019 0.00049 0.00004 0.00011 0.00015 0.00022 -0.00090 -0.00079 -0.00065 -0.00054 -0.00055 -0.00044 0.00020 -0.00022 0.00004 -0.00038 -0.00002 -0.00044 0.00004 -0.00008 0.00038 0.00026 1.85474 1.82366 3.37858 3.39028 1.86789 3.32161 1.85587 3.44437 1.84523 1.82360 1.85572 3.46810 1.85597 3.36710 1.85724 3.38103 3.40140 1.86164 3.40098 1.82310 3.42114 1.85403 1.85986 1.82368 3.38765 1.85975 1.82375 1.85333 1.82413 1.83541 1.75542 1.91755 1.83462 1.91747 1.64718 2.35448 1.87916 1.73581 1.94317 1.64892 1.76465 1.81868 1.84258 1.62346 1.95470 2.16321 1.48816 1.86507 1.78379 2.16303 1.67431 1.82505 1.80136 1.70719 1.93875 1.83707 1.75339 1.93828 1.83677 1.66022 1.86812 1.83061 3.09453 2.94203 3.04238 2.94256 2.93102 2.95737 3.16905 3.00283 3.02532 2.97406 2.96379 2.99200 3.17560 3.04626 3.06896 3.14056 3.13836 3.16551 3.27271 3.05681 3.09657 3.26455 -2.58006 0.91064 -0.77728 1.79791 -0.99457 -2.68249 1.67561 -0.62808 -2.85515 -0.31345 -2.61714 1.43897 0.42587 3.05819 -1.43791 2.35019 -1.30068 0.48640 2.98243 1.27855 1.12496 -0.57892 1.78173 -0.07771 -2.11075 2.31300 -0.13934 -1.99878 -1.72827 2.66012 1.78314 -0.11165 -0.01314 -1.90793 -1.79689 2.49501 0.02964 -1.96165 0.95540 -0.90248 2.65325 0.79537 1.20399 -0.61440 -2.60027 1.86452 -0.31226 -2.13065 -1.42792 0.43881 0.51790 2.38463 2.59561 -1.82084 0.04791 1.96344 2.02454 -2.34312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.001000 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.433242e-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 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 7 7 7 9 9 9 9 10 13 13 15 15 17 19 19 20 22 22 25 25 2 3 12 15 15 17 13 25 17 8 11 18 10 11 12 14 19 14 23 16 26 18 20 21 22 23 24 26 27 0.9815 0.965 1.7881 1.794 0.9884 1.7577 0.9821 1.8228 0.9765 0.965 0.982 1.8351 0.9821 1.7818 0.9828 1.7892 1.8001 0.9851 1.7998 0.9647 1.8104 0.9811 0.9842 0.9651 1.7927 0.9841 0.9651 0.9807 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A30 A31 A32 A33 2 2 3 8 8 11 10 10 10 11 11 12 5 5 14 2 2 2 4 4 16 4 4 6 10 10 20 20 20 23 5 5 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 12 12 11 18 18 11 12 14 12 14 14 14 23 23 4 16 26 16 26 26 6 18 18 20 21 21 23 24 24 26 27 27 105.1626 100.5706 109.8833 105.1247 109.842 94.3717 134.8963 107.6636 99.4621 111.3277 94.4793 101.1371 104.2018 105.5636 93.018 112.0034 123.9285 85.281 106.8618 102.2116 123.9199 95.9413 104.5713 103.2138 97.8145 111.0715 105.2527 100.4723 111.0645 105.2382 95.1214 107.059 104.889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 15 13 9 7 1 9 7 19 13 15 1 15 13 9 7 1 9 7 19 13 2 4 5 10 11 12 14 18 20 23 26 2 4 5 10 11 12 14 18 20 23 15 17 25 19 9 9 13 17 22 22 25 15 17 25 19 9 9 13 17 22 22 7 5 1 23 4 4 4 1 2 10 9 7 5 1 23 4 4 4 1 2 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.3341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.5645 174.2995 168.6063 167.9443 169.4099 181.5884 172.0609 173.3099 170.4096 169.8111 171.4072 181.962 174.5421 175.858 179.9127 179.8271 181.379 187.487 175.1578 177.419 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 2 2 3 3 3 3 3 3 12 12 12 8 8 8 18 18 18 8 8 11 11 10 10 11 11 12 12 11 11 12 12 14 14 5 5 14 14 14 14 23 23 2 2 16 16 26 26 2 2 4 4 16 16 10 10 21 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 9 9 9 9 9 9 15 15 15 15 15 15 9 9 9 9 9 9 17 17 17 17 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 25 25 25 25 17 17 17 17 17 17 25 25 25 25 25 25 22 22 22 10 11 14 10 11 14 4 16 26 4 16 26 10 12 14 10 12 14 4 6 4 6 5 23 5 23 5 23 20 21 20 21 20 21 20 24 20 24 26 27 26 27 6 18 6 18 6 18 5 27 5 27 5 27 23 24 23 -147.8494 52.1715 -44.5428 102.991 -56.9881 -153.7023 96.0194 -35.9819 -163.565 -17.9691 -149.9704 82.4465 24.4241 175.2102 -82.3661 134.6532 -74.5606 27.8631 170.8652 73.2234 64.4316 -33.2102 102.0921 -4.4344 -120.9332 132.5403 -7.9803 -114.5068 -99.0302 152.4133 102.214 -6.3425 -0.7421 -109.2987 -102.9649 142.9256 1.687 -112.4225 54.7381 -51.7148 152.0116 45.5586 69.0347 -35.1576 -148.9473 106.8604 -17.8596 -122.0519 -81.8252 25.1549 29.6708 136.6509 148.7187 -104.3012 2.7433 112.5014 115.9759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0252783440 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9599,2.5319,.099;-1.6515,1.9117,-.2108;-.8735,3.1725,-.6127;-2.2723,-.0593,-1.2722;-.6988,-1.2637,1.0154;-.9125,-1.5831,-1.2849;.7919,.2398,-3.0247;1.4342,-.4395,-3.2502;1.131,.8479,-.3842;1.8522,.9217,.2812;1.0317,.5085,-2.1142;.4353,1.4962,-.1355;.0938,-1.5348,.5054;.4496,-.686,.1575;-2.7322,.5905,-.6821;-3.6087,.728,-1.0545;-1.3472,-1.2299,-2.0765;-.6355,-.7127,-2.5109;3.0265,.7807,1.5709;2.7973,-.1336,1.8521;2.6636,1.3422,2.2632;2.2342,-1.7667,2.2183;1.4351,-1.7664,1.6474;2.8552,-2.3433,1.7616;-2.1881,-.5658,1.7624;-2.5132,-.1628,.9323;-1.8041,.1737,2.2431; 0.000000 0.979249 0.000000 0.961468 1.535043 0.000000 3.211935 2.323049 3.582683 0.000000 3.913335 3.534727 4.728746 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5.173432 4.321115 5.853330 0.978360 0.000000 3.297089 3.010909 4.244344 3.553935 2.189696 4.040795 5.873065 6.406130 3.996509 4.216310 5.209594 3.524485 3.088756 3.188722 3.097045 3.799719 4.564783 4.975042 4.914803 4.628183 4.618048 4.480412 3.822486 5.317519 0.961868 1.527784 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 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0.5391700 0.4795350 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.28D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -5.47106165e-01 3.48082937e-01 1.11216632e+00 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000828299 0.000030996 0.002978542 -0.002341673 -0.002269633 -0.000545703 0.000373800 0.003469858 -0.002260609 -0.000406028 -0.000197908 -0.000687694 -0.000987912 -0.000453429 0.000283480 0.001812497 -0.001850303 0.003802182 -0.002034098 0.001563175 -0.002274083 0.002654053 -0.002369270 -0.001990277 0.000900267 -0.000527211 -0.001160638 -0.000036712 0.000387315 -0.000273106 0.000590529 0.000968034 0.003520909 -0.000294922 0.000701576 -0.000076093 -0.000195807 -0.002023620 -0.000832203 0.000652267 0.000995229 -0.000987161 0.000534607 0.000367959 0.001688535 -0.002386017 0.000705466 -0.000858889 -0.002175129 -0.000828999 -0.002049052 0.001142580 0.000748015 -0.001253047 0.002030273 0.000252558 -0.001233171 -0.000146535 -0.001675387 0.000551290 -0.000333622 0.002585820 0.002410017 0.000964345 0.000923636 0.002276845 -0.002890877 -0.000079422 -0.001800469 0.002208861 -0.002330605 -0.000496464 -0.000688440 -0.003011062 0.000784547 -0.000917953 0.001315530 -0.002638797 0.001143348 0.002601682 0.003121107 0.003802182 0.001665700 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.324488713961 -688.324508302526 -0.000019588564 -688.324508291420 0.000000011105 -688.324508545414 -0.000000253994 -688.324508552114 -0.000000006700 -688.324508552547 -0.000000000433 -688.324508552632 -0.000000000085 -688.324508553 7 6.859548802463e+02 -2.809245328660e+03 8.440157438834e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT9336.300S Sat Oct 1 20:48:57 2022 Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.739394 0.425140 0.318057 0.427529 0.434714 0.346429 -0.724490 0.311800 -0.882941 0.452167 0.404089 0.434522 -0.867382 0.428286 -0.787289 0.348683 -0.748150 0.408041 -0.720207 0.421934 0.305538 -0.741752 0.430755 0.312497 -0.692988 0.392869 0.301544 -0.00000 -19.13056 -19.12484 -19.12445 -19.12366 -19.12320 -19.12286 -19.11738 -19.11684 -19.11626 -1.02821 -1.02071 -1.01556 -1.01413 -1.01038 -1.00668 -1.00238 -0.99765 -0.98913 -0.54619 -0.54104 -0.53541 -0.53245 -0.52944 -0.52760 -0.52568 -0.52265 -0.51820 -0.43035 -0.42779 -0.41848 -0.40838 -0.40367 -0.40041 -0.38835 -0.38481 -0.37204 -0.33044 -0.32655 -0.32463 -0.32364 -0.32285 -0.32217 -0.32020 -0.31665 -0.31441 0.00416 0.03490 0.04485 0.05339 0.06818 0.07522 0.09063 0.09986 0.10833 0.11750 0.12447 0.12739 0.13673 0.14450 0.14968 0.15569 0.15951 0.16136 0.16852 0.17295 0.18072 0.18793 0.19345 0.19820 0.20379 0.21435 0.21601 0.22229 0.22823 0.23579 0.24529 0.24784 0.25747 0.26047 0.26436 0.26934 0.27061 0.27332 0.28271 0.28603 0.28946 0.29376 0.30618 0.31110 0.35005 0.36166 0.36849 0.37091 0.39228 0.41424 0.44681 0.46779 0.47837 0.49722 0.50217 0.51461 0.52405 0.53187 0.54007 0.54909 0.55364 0.56187 0.58635 0.59346 0.60535 0.61471 0.63089 0.63988 0.65332 0.67696 0.68485 0.69249 0.91441 0.93286 0.94320 0.96640 0.96982 0.97141 0.98540 0.99453 1.00322 1.00832 1.01883 1.03081 1.04957 1.05587 1.06640 1.06706 1.07481 1.07623 1.08446 1.08910 1.09632 1.09985 1.10968 1.11674 1.13478 1.15601 1.17854 1.24062 1.25469 1.26451 1.27000 1.27891 1.28746 1.29374 1.29677 1.30674 1.31526 1.32609 1.35613 1.36043 1.37155 1.37303 1.38750 1.40036 1.40954 1.41347 1.43306 1.44495 1.46708 1.50152 1.50337 1.53332 1.55638 1.56872 1.57852 1.58910 1.59960 1.60837 1.61928 1.63055 1.64357 1.67857 1.69589 1.71993 1.73132 1.74706 1.76434 1.77497 1.77910 1.78814 1.81773 1.88019 2.02058 2.02878 2.03164 2.03307 2.03999 2.05615 2.21300 2.24637 2.26280 2.28768 2.29541 2.31538 2.34730 2.35533 2.37054 2.41763 2.45172 2.49286 2.55224 2.57454 2.57928 2.58902 2.61445 2.61586 2.68660 2.69640 2.70726 2.72080 2.72773 2.74842 2.75341 2.78786 2.80096 2.83184 2.84038 2.86362 3.07077 3.07615 3.08279 3.08720 3.09120 3.09639 3.10005 3.11519 3.12221 3.12931 3.13752 3.14747 3.15048 3.16131 3.17053 3.17686 3.20362 3.20789 3.29046 3.29768 3.31060 3.32239 3.32864 3.33449 3.33912 3.36744 3.37907 3.67158 3.69264 3.70717 3.71217 3.72446 3.73284 3.74177 3.76939 3.81449 3.89336 3.90476 3.90573 3.91663 3.92916 3.93813 3.94370 3.95357 3.96757 4.99587 5.00143 5.00545 5.01114 5.02138 5.02539 5.03746 5.09641 5.19164 5.34168 5.37160 5.37994 5.39419 5.41790 5.43021 5.46533 5.47781 5.51310 5.63298 5.64869 5.66039 5.66788 5.67838 5.68687 5.72953 5.73587 5.77494 49.86887 49.87906 49.88737 49.89498 49.90209 49.92338 49.94199 49.95486 49.98012 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.740831 0.412102 0.326332 0.410204 0.435601 0.356821 -0.736232 0.317926 -0.864010 0.451389 0.405936 0.424939 -0.846888 0.419746 -0.765177 0.353129 -0.756762 0.400751 -0.730306 0.417444 0.313957 -0.745670 0.425362 0.320073 -0.695484 0.387465 0.302185 -0.00000 -2.43347410e-01 1.24067163e-01 1.49121292e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6185 0.3153 3.7903 3.8533 -53.4168 -71.8130 -56.6011 3.1017 -11.9062 -7.0568 7.1935 -11.2027 4.0092 3.1017 -11.9062 -7.0568 -49.3753 23.0714 32.4531 5.0459 -26.7495 23.3866 29.0707 13.9091 -0.5325 -12.5051 -1352.7335 -991.3772 -604.7980 33.5071 -127.8445 28.6629 -130.5467 -77.3221 41.6906 -518.3247 -276.5115 -228.5051 -11.5804 -15.6194 -18.2597 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3245086 3.386E-9 1.696E-5 3.7948196,2.1487432,-5.9435628,-11.2991097,2.2504104,2.1737618 C01 [X(H18O9)] -0.1600137 1.4973515 0.175102 0.000019668 -0.000004191 0.000014231 -0.000022357 -0.000019276 -0.000000302 0.000018586 0.000016725 -0.000013805 0.000007143 -0.000001608 0.000011886 -0.000001257 0.000015137 0.000017903 -0.000005150 0.000012038 0.000017731 -0.000040958 0.000003624 -0.000022632 0.000024319 -0.000010870 -0.000002222 0.000030388 -0.000001462 -0.000040476 0.000016606 -0.000010094 0.000007669 0.000030660 0.000005596 0.000033111 -0.000030219 -0.000003887 0.000009640 -0.000002687 -0.000019788 -0.000009932 -0.000008354 0.000017089 0.000009767 0.000000836 0.000039373 0.000022949 -0.000009666 0.000006076 -0.000010176 -0.000005319 -0.000011700 -0.000026545 -0.000016173 -0.000005215 -0.000003661 0.000005635 0.000008450 -0.000005800 -0.000019155 -0.000040381 -0.000000768 0.000012320 -0.000001733 0.000000045 0.000004628 0.000005201 0.000018795 -0.000023963 0.000002097 -0.000016530 0.000008853 -0.000013448 -0.000005760 -0.000007778 -0.000029171 0.000003602 -0.000001255 0.000020235 -0.000019479 0.000014650 0.000021184 0.000010760 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0102,2.4653,.194;-1.6943,1.8683,-.1787;-1.0339,3.2541,-.3615;-2.3395,-.0834,-1.3184;-.7129,-1.237,.9653;-.8799,-1.5872,-1.2395;.7992,.2409,-3.0649;1.514,-.3244,-3.3824;1.1703,.8879,-.4182;1.9044,.9626,.2299;1.0589,.4943,-2.1524;.4701,1.5233,-.1503;.0795,-1.5091,.4529;.4568,-.6611,.1228;-2.7999,.5708,-.7378;-3.6656,.7335,-1.1313;-1.3178,-1.3033,-2.0648;-.6186,-.7917,-2.5252;3.2051,.7246,1.4514;2.8821,-.1259,1.8268;3.1279,1.3647,2.1695;2.1352,-1.6829,2.308;1.3886,-1.7284,1.6684;2.7077,-2.4265,2.0829;-2.2458,-.5997,1.7181;-2.5563,-.1405,.909;-1.9912,.1082,2.3229; Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization 9Agua-solo CONF235 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0102,2.4653,.194;-1.6943,1.8683,-.1787;-1.0339,3.2541,-.3615;-2.3395,-.0834,-1.3184;-.7129,-1.237,.9653;-.8799,-1.5872,-1.2395;.7992,.2409,-3.0649;1.514,-.3244,-3.3824;1.1703,.8879,-.4182;1.9044,.9626,.2299;1.0589,.4943,-2.1524;.4701,1.5233,-.1503;.0795,-1.5091,.4529;.4568,-.6611,.1228;-2.7999,.5708,-.7378;-3.6656,.7335,-1.1313;-1.3178,-1.3033,-2.0648;-.6186,-.7917,-2.5252;3.2051,.7246,1.4514;2.8821,-.1259,1.8268;3.1279,1.3647,2.1695;2.1352,-1.6829,2.308;1.3886,-1.7284,1.6684;2.7077,-2.4265,2.0829;-2.2458,-.5997,1.7181;-2.5563,-.1405,.909;-1.9912,.1082,2.3229; Optimization 9Agua-solo CONF235 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 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/9H2O/9Agua-solo/water/CONF235/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 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 7 7 7 9 9 9 9 10 13 13 15 15 17 19 19 20 22 22 25 25 2 3 12 15 15 17 13 25 17 8 11 18 10 11 12 14 19 14 23 16 26 18 20 21 22 23 24 26 27 0.9815 0.965 1.7881 1.794 0.9884 1.7577 0.9821 1.8228 0.9765 0.965 0.982 1.8351 0.9821 1.7818 0.9828 1.7892 1.8001 0.9851 1.7998 0.9647 1.8104 0.9811 0.9842 0.9651 1.7927 0.9841 0.9651 0.9807 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A30 A31 A32 A33 2 2 3 8 8 11 10 10 10 11 11 12 5 5 14 2 2 2 4 4 16 4 4 6 10 10 20 20 20 23 5 5 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 12 12 11 18 18 11 12 14 12 14 14 14 23 23 4 16 26 16 26 26 6 18 18 20 21 21 23 24 24 26 27 27 105.1626 100.5706 109.8833 105.1247 109.842 94.3717 134.8963 107.6636 99.4621 111.3277 94.4793 101.1371 104.2018 105.5636 93.018 112.0034 123.9285 85.281 106.8618 102.2116 123.9199 95.9413 104.5713 103.2138 97.8145 111.0715 105.2527 100.4723 111.0645 105.2382 95.1214 107.059 104.889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 15 13 9 7 1 9 7 19 13 15 1 15 13 9 7 1 9 7 19 13 15 2 4 5 10 11 12 14 18 20 23 26 2 4 5 10 11 12 14 18 20 23 26 15 17 25 19 9 9 13 17 22 22 25 15 17 25 19 9 9 13 17 22 22 25 7 5 1 23 4 4 4 1 2 10 9 7 5 1 23 4 4 4 1 2 10 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.3341 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.5645 174.2995 168.6063 167.9443 169.4099 181.5884 172.0609 173.3099 170.4096 169.8111 171.4072 181.962 174.5421 175.858 179.9127 179.8271 181.379 187.487 175.1578 177.419 187.0412 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 2 3 3 3 3 3 3 12 12 12 8 8 8 18 18 18 8 8 11 11 10 10 11 11 12 12 11 11 12 12 14 14 5 5 14 14 14 14 23 23 2 2 16 16 26 26 2 2 4 4 16 16 10 10 21 21 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 9 9 9 9 9 9 15 15 15 15 15 15 9 9 9 9 9 9 17 17 17 17 13 13 13 13 13 13 19 19 19 19 19 19 22 22 22 22 25 25 25 25 17 17 17 17 17 17 25 25 25 25 25 25 22 22 22 22 10 11 14 10 11 14 4 16 26 4 16 26 10 12 14 10 12 14 4 6 4 6 5 23 5 23 5 23 20 21 20 21 20 21 20 24 20 24 26 27 26 27 6 18 6 18 6 18 5 27 5 27 5 27 23 24 23 24 -147.8494 52.1715 -44.5428 102.991 -56.9881 -153.7023 96.0194 -35.9819 -163.565 -17.9691 -149.9704 82.4465 24.4241 175.2102 -82.3661 134.6532 -74.5606 27.8631 170.8652 73.2234 64.4316 -33.2102 102.0921 -4.4344 -120.9332 132.5403 -7.9803 -114.5068 -99.0302 152.4133 102.214 -6.3425 -0.7421 -109.2987 -102.9649 142.9256 1.687 -112.4225 54.7381 -51.7148 152.0116 45.5586 69.0347 -35.1576 -148.9473 106.8604 -17.8596 -122.0519 -81.8252 25.1549 29.6708 136.6509 148.7187 -104.3012 2.7433 112.5014 115.9759 -134.266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00063 0.00087 0.00121 0.00141 0.00144 0.00181 0.00213 0.00233 0.00290 0.00354 0.00412 0.00456 0.00506 0.00507 0.00579 0.00626 0.00679 0.00730 0.00777 0.00906 0.00950 0.00973 0.01020 0.01078 0.01137 0.01175 0.01208 0.01234 0.01260 0.01336 0.01352 0.01466 0.01510 0.01552 0.01598 0.01637 0.01723 0.01785 0.01818 0.01875 0.01951 0.02009 0.02046 0.02114 0.03160 0.03229 0.04308 0.04425 0.05269 0.05321 0.05658 0.06081 0.06295 0.06568 0.06742 0.11540 0.38814 0.41966 0.42970 0.43534 0.44285 0.45030 0.45599 0.45979 0.46098 0.46244 0.46557 0.47370 0.52632 0.52676 0.52683 0.52689 0.52753 0.52854 Angle between quadratic step and forces= 68.81 degrees. 1 2 3 0.00134004 0.00000188 0.00000000 0.00000155 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 1.85474 1.82365 3.37901 3.39014 1.86789 3.32153 1.85586 3.44460 1.84522 1.82358 1.85570 3.46790 1.85594 3.36703 1.85719 3.38113 3.40171 1.86160 3.40110 1.82310 3.42113 1.85405 1.85985 1.82368 3.38774 1.85973 1.82375 1.85332 1.82411 1.83543 1.75529 1.91783 1.83477 1.91710 1.64710 2.35439 1.87908 1.73594 1.94303 1.64897 1.76517 1.81866 1.84243 1.62347 1.95483 2.16296 1.48843 1.86509 1.78393 2.16281 1.67449 1.82511 1.80142 1.70718 1.93856 1.83701 1.75357 1.93844 1.83675 1.66018 1.86853 1.83066 3.09506 2.94201 3.04210 2.94273 2.93118 2.95676 3.16932 3.00303 3.02483 2.97421 2.96376 2.99162 3.17584 3.04634 3.06930 3.14007 3.13858 3.16566 3.27227 3.05708 3.09655 3.26448 -2.58046 0.91056 -0.77742 1.79753 -0.99463 -2.68261 1.67586 -0.62800 -2.85475 -0.31362 -2.61748 1.43896 0.42628 3.05800 -1.43756 2.35014 -1.30133 0.48630 2.98216 1.27799 1.12454 -0.57963 1.78184 -0.07739 -2.11068 2.31326 -0.13928 -1.99852 -1.72840 2.66011 1.78397 -0.11070 -0.01295 -1.90762 -1.79708 2.49452 0.02944 -1.96214 0.95536 -0.90259 2.65310 0.79515 1.20488 -0.61362 -2.59962 1.86507 -0.31171 -2.13021 -1.42812 0.43904 0.51785 2.38501 2.59563 -1.82040 0.04788 1.96352 2.02416 -2.34338 0.00002 0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -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 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 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 -0.00001 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 -0.00000 -0.00001 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 -0.00074 -0.00074 -0.00001 0.00086 0.00007 -0.00080 0.00006 0.00004 0.00006 0.00070 0.00004 -0.00042 0.00011 0.00085 -0.00039 -0.00001 -0.00046 0.00003 0.00008 -0.00004 0.00012 0.00000 -0.00088 0.00008 0.00003 0.00004 0.00005 0.00000 0.00142 -0.00179 -0.00002 0.00234 0.00114 0.00207 0.00005 -0.00087 -0.00054 0.00009 -0.00296 0.00014 -0.00075 0.00027 -0.00102 0.00112 -0.00067 -0.00009 -0.00052 0.00082 -0.00081 0.00007 -0.00002 0.00019 0.00129 0.00013 -0.00066 -0.00150 -0.00000 0.00017 -0.00103 -0.00005 -0.00036 0.00044 0.00100 0.00021 -0.00091 0.00125 0.00005 -0.00058 0.00075 0.00017 -0.00016 0.00034 -0.00008 -0.00065 -0.00034 0.00070 -0.00098 -0.00043 0.00005 -0.00020 -0.00015 0.00002 0.00203 -0.00059 0.00003 0.00178 -0.00084 -0.00022 -0.00064 -0.00020 -0.00132 0.00082 0.00126 0.00015 -0.00478 -0.00114 -0.00438 -0.00186 0.00179 -0.00145 0.00222 0.00315 0.00154 0.00247 -0.00159 -0.00093 0.00033 0.00098 -0.00075 -0.00010 0.00073 0.00015 -0.00303 -0.00361 0.00050 -0.00008 0.00031 0.00221 0.00050 0.00240 0.00052 0.00059 0.00104 0.00111 -0.00134 -0.00114 -0.00111 -0.00091 -0.00046 -0.00026 0.00145 0.00039 0.00035 -0.00071 0.00018 -0.00088 -0.00044 -0.00117 0.00123 0.00050 0.00007 0.00004 -0.00074 -0.00074 -0.00001 0.00086 0.00007 -0.00080 0.00006 0.00004 0.00006 0.00070 0.00004 -0.00042 0.00011 0.00085 -0.00039 -0.00001 -0.00046 0.00003 0.00008 -0.00004 0.00012 0.00000 -0.00088 0.00008 0.00003 0.00004 0.00005 0.00000 0.00142 -0.00179 -0.00003 0.00234 0.00114 0.00206 0.00005 -0.00087 -0.00054 0.00009 -0.00296 0.00014 -0.00075 0.00027 -0.00102 0.00112 -0.00067 -0.00009 -0.00052 0.00082 -0.00081 0.00007 -0.00002 0.00019 0.00129 0.00013 -0.00066 -0.00150 -0.00000 0.00017 -0.00103 -0.00005 -0.00036 0.00044 0.00100 0.00021 -0.00091 0.00125 0.00005 -0.00058 0.00075 0.00017 -0.00016 0.00034 -0.00008 -0.00065 -0.00034 0.00070 -0.00098 -0.00043 0.00005 -0.00020 -0.00015 0.00002 0.00203 -0.00059 0.00003 0.00178 -0.00084 -0.00022 -0.00065 -0.00020 -0.00132 0.00082 0.00126 0.00015 -0.00478 -0.00114 -0.00438 -0.00186 0.00179 -0.00145 0.00222 0.00315 0.00154 0.00247 -0.00159 -0.00093 0.00033 0.00098 -0.00075 -0.00010 0.00074 0.00015 -0.00303 -0.00361 0.00050 -0.00008 0.00031 0.00221 0.00050 0.00240 0.00052 0.00059 0.00104 0.00111 -0.00134 -0.00114 -0.00111 -0.00091 -0.00046 -0.00026 0.00145 0.00039 0.00035 -0.00071 0.00018 -0.00088 -0.00044 -0.00116 0.00123 0.00050 1.85482 1.82369 3.37826 3.38940 1.86787 3.32239 1.85593 3.44380 1.84529 1.82362 1.85576 3.46860 1.85599 3.36661 1.85730 3.38198 3.40132 1.86159 3.40064 1.82313 3.42121 1.85401 1.85997 1.82368 3.38686 1.85982 1.82378 1.85335 1.82416 1.83544 1.75671 1.91603 1.83475 1.91944 1.64823 2.35645 1.87913 1.73507 1.94249 1.64906 1.76222 1.81881 1.84168 1.62374 1.95381 2.16408 1.48776 1.86500 1.78341 2.16363 1.67368 1.82518 1.80140 1.70737 1.93985 1.83713 1.75291 1.93694 1.83675 1.66036 1.86750 1.83061 3.09471 2.94244 3.04310 2.94294 2.93027 2.95801 3.16936 3.00245 3.02558 2.97438 2.96360 2.99196 3.17576 3.04568 3.06897 3.14076 3.13759 3.16523 3.27232 3.05688 3.09639 3.26450 -2.57843 0.90998 -0.77739 1.79931 -0.99547 -2.68283 1.67521 -0.62820 -2.85606 -0.31280 -2.61622 1.43911 0.42150 3.05686 -1.44194 2.34828 -1.29954 0.48485 2.98438 1.28114 1.12608 -0.57716 1.78026 -0.07833 -2.11035 2.31425 -0.14003 -1.99862 -1.72767 2.66027 1.78094 -0.11431 -0.01246 -1.90771 -1.79677 2.49674 0.02994 -1.95974 0.95588 -0.90201 2.65415 0.79626 1.20354 -0.61476 -2.60073 1.86415 -0.31217 -2.13047 -1.42667 0.43942 0.51820 2.38430 2.59581 -1.82128 0.04744 1.96236 2.02539 -2.34288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.005858 0.001341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.472625e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 590.9642745254 27 27 27 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) -0.0245714173 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981488 0.000000 0.965032 1.545990 0.000000 3.248099 2.350350 3.709332 0.000000 3.793538 3.451793 4.694024 3.031774 0.000000 4.300542 3.705242 4.922665 2.097185 2.238620 0.000000 4.340794 4.146840 4.443885 3.606575 4.551155 3.081112 0.000000 5.190792 5.036315 5.331308 4.378122 4.969289 3.452118 0.964997 0.000000 2.760050 3.037206 3.234304 3.751347 3.158480 3.317183 2.749751 3.220821 0.000000 3.279432 3.733372 3.772860 4.637050 3.497086 4.051261 3.549363 3.854483 0.982124 0.000000 3.697571 3.655659 3.899230 3.546684 3.982045 2.987436 0.981996 1.545976 1.781754 2.570889 0.000000 1.788093 2.191915 2.302675 3.440921 3.203658 3.561455 3.201262 3.866541 0.982783 1.586246 2.326854 0.000000 4.129295 3.866830 4.958986 3.319905 0.982078 1.946962 3.994429 4.262694 2.773908 3.080516 3.429356 3.116428 0.000000 3.454265 3.334065 4.217313 3.198423 1.552302 2.121309 3.330482 3.676545 1.789219 2.177988 2.621813 2.201470 0.985117 0.000000 2.767742 1.793987 3.234267 0.988442 3.244153 2.931785 4.298629 5.138597 3.995692 4.818805 4.110709 3.456235 3.746364 3.586711 0.000000 3.436068 2.466002 3.724497 1.568742 4.122771 3.627390 4.890466 5.745898 4.890674 5.738534 4.839596 4.323246 4.643844 4.529019 0.964742 0.000000 4.404489 3.709224 4.873614 1.757677 3.090554 0.976451 2.804737 3.273124 3.701797 4.558802 2.981256 3.853820 2.886786 2.889108 2.733172 3.245427 0.000000 4.260903 3.706556 4.606774 2.218050 3.519996 1.534287 1.835131 2.345444 3.234247 4.127166 2.146336 3.490656 3.141809 2.860954 3.132001 3.681550 0.981123 0.000000 4.730749 5.288583 5.258693 6.250348 4.408504 5.410351 5.139939 5.227345 2.768107 1.800109 4.200738 3.268524 3.969355 3.352400 6.393457 7.340082 6.077197 5.721240 0.000000 4.952855 5.379794 5.616774 6.095810 3.860151 5.068498 5.329309 5.389456 2.999693 2.165824 4.420682 3.527933 3.413994 3.012017 6.272791 7.236117 5.845483 5.624731 0.984192 0.000000 4.715815 5.387212 5.224677 6.644956 4.792835 6.033021 5.838243 6.023373 3.279665 2.328277 4.870053 3.531396 4.527534 3.927871 6.650006 7.579342 6.694195 6.381741 0.965051 1.549095 0.000000 5.618797 5.784440 6.445448 5.977597 3.180126 4.656626 5.861212 5.883155 3.869439 3.372049 5.078735 4.369841 2.774397 2.938754 6.221858 7.163596 5.584633 5.633553 2.770349 1.792715 3.208228 0.000000 5.051349 5.084541 5.900414 5.052293 2.269845 3.690750 5.160382 5.243755 3.353641 3.094683 4.432542 3.837316 1.799787 2.096755 5.349790 6.280505 4.630532 4.742595 3.060081 2.196288 3.583817 0.984129 0.000000 6.428180 6.552710 7.228035 6.521749 3.790055 4.961189 6.103868 5.976024 4.427725 3.945273 5.402515 5.059161 3.225817 3.467768 6.875650 7.806170 5.888071 5.913646 3.252063 2.321399 3.815399 0.965085 1.548922 0.000000 3.639258 3.161176 4.543737 3.081441 1.822806 3.404123 5.731984 6.342420 4.294960 4.677585 5.205641 3.920972 2.799056 3.138894 2.776450 3.451431 3.958086 4.548609 5.615762 5.150854 5.739307 4.551262 3.805950 5.292190 0.000000 3.113218 2.441617 3.931352 2.238644 2.145605 3.085367 5.215097 5.917541 4.087416 4.645008 4.779683 3.612408 3.004776 3.157197 1.810383 2.481428 3.424887 3.996575 5.851142 5.515286 6.013734 5.132822 4.319762 5.857766 0.980733 0.000000 3.324229 3.073077 4.244876 3.662843 2.299285 4.098740 6.068922 6.709902 4.256350 4.504007 5.429561 3.765186 3.224946 3.380045 3.199339 3.889198 4.658051 5.118319 5.304735 4.904016 5.273282 4.498332 3.901857 5.344325 0.965279 1.542755 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0737,-.1322,2.4494;-1.7652,-.3372,1.7838;-1.4872,.4908,3.0594;-2.6422,-.2177,-.3936;.0707,-1.4681,-.9116;-1.1691,.1477,-1.8409;-.9436,2.9574,-.5968;-.4301,3.4652,-1.2368;.6586,1.1626,.7346;1.605,1.0482,.9709;-.284,2.4164,-.1105;.1222,.7192,1.4286;.5095,-.6918,-1.323;.5436,-.0226,-.6009;-2.8162,-.7815,.3994;-3.7729,-.8884,.4622;-2.0053,.6487,-1.784;-1.7224,1.517,-1.4254;3.369,.6993,1.0527;3.4047,.0219,.3396;3.5919,.2261,1.8637;3.2315,-1.1345,-1.0193;2.2751,-1.0269,-1.225;3.6967,-.8198,-1.8041;-.9167,-2.7506,-.0733;-1.6602,-2.1532,.1551;-.4818,-2.938,.7678; 0.7955622 0.5391700 0.4795350 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= 306 RedAO= T EigKep= 2.28D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.324508552633 -688.324508553 1 6.859548681667e+02 -2.809245332515e+03 8.440157598177e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. 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= 46971 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.87D+01 1.28D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.26D+00 1.37D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.24D-02 1.36D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.79D-05 5.55D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.53D-08 1.67D-05. 46 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.76D-11 6.85D-07. 5 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.09D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.49D-15 Solved reduced A of dimension 456 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.076 0.258 97.475 0.267 -0.373 96.898 93.901 -0.182 89.765 0.189 -0.905 90.725 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3732.300S Sat Oct 1 20:56:46 2022 -19.13056 -19.12484 -19.12445 -19.12366 -19.12320 -19.12286 -19.11738 -19.11684 -19.11626 -1.02821 -1.02070 -1.01556 -1.01413 -1.01038 -1.00668 -1.00238 -0.99765 -0.98913 -0.54619 -0.54104 -0.53541 -0.53245 -0.52944 -0.52760 -0.52568 -0.52265 -0.51820 -0.43035 -0.42779 -0.41848 -0.40838 -0.40367 -0.40041 -0.38835 -0.38481 -0.37204 -0.33044 -0.32655 -0.32463 -0.32364 -0.32285 -0.32217 -0.32020 -0.31665 -0.31441 0.00416 0.03490 0.04485 0.05339 0.06818 0.07522 0.09063 0.09986 0.10833 0.11750 0.12447 0.12739 0.13673 0.14450 0.14968 0.15569 0.15951 0.16136 0.16852 0.17295 0.18072 0.18793 0.19345 0.19820 0.20379 0.21435 0.21601 0.22229 0.22823 0.23579 0.24529 0.24784 0.25747 0.26047 0.26436 0.26934 0.27061 0.27332 0.28271 0.28603 0.28946 0.29376 0.30618 0.31110 0.35005 0.36166 0.36849 0.37091 0.39228 0.41424 0.44681 0.46779 0.47837 0.49722 0.50217 0.51461 0.52405 0.53187 0.54007 0.54909 0.55364 0.56187 0.58635 0.59346 0.60535 0.61471 0.63089 0.63988 0.65332 0.67696 0.68485 0.69249 0.91441 0.93286 0.94320 0.96640 0.96982 0.97141 0.98540 0.99453 1.00322 1.00832 1.01883 1.03081 1.04957 1.05587 1.06640 1.06706 1.07481 1.07623 1.08446 1.08910 1.09632 1.09985 1.10968 1.11674 1.13478 1.15601 1.17854 1.24062 1.25469 1.26451 1.27000 1.27891 1.28746 1.29374 1.29677 1.30674 1.31526 1.32609 1.35613 1.36043 1.37155 1.37303 1.38750 1.40036 1.40954 1.41347 1.43306 1.44495 1.46708 1.50152 1.50337 1.53332 1.55638 1.56872 1.57852 1.58910 1.59960 1.60837 1.61928 1.63055 1.64357 1.67857 1.69589 1.71993 1.73132 1.74706 1.76434 1.77497 1.77910 1.78814 1.81773 1.88019 2.02058 2.02878 2.03164 2.03307 2.04000 2.05615 2.21300 2.24637 2.26280 2.28768 2.29541 2.31538 2.34730 2.35533 2.37054 2.41763 2.45172 2.49286 2.55224 2.57454 2.57928 2.58902 2.61445 2.61586 2.68660 2.69640 2.70726 2.72080 2.72773 2.74842 2.75341 2.78786 2.80096 2.83184 2.84038 2.86362 3.07077 3.07615 3.08279 3.08720 3.09120 3.09639 3.10005 3.11519 3.12221 3.12931 3.13752 3.14747 3.15048 3.16131 3.17053 3.17686 3.20362 3.20789 3.29046 3.29768 3.31060 3.32239 3.32864 3.33449 3.33912 3.36744 3.37907 3.67158 3.69264 3.70717 3.71217 3.72446 3.73284 3.74177 3.76939 3.81449 3.89336 3.90476 3.90573 3.91663 3.92916 3.93813 3.94370 3.95357 3.96757 4.99587 5.00143 5.00545 5.01114 5.02138 5.02539 5.03746 5.09641 5.19164 5.34168 5.37160 5.37994 5.39419 5.41790 5.43021 5.46533 5.47781 5.51310 5.63298 5.64869 5.66039 5.66788 5.67838 5.68687 5.72953 5.73587 5.77494 49.86887 49.87906 49.88737 49.89498 49.90209 49.92338 49.94199 49.95486 49.98012 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.740831 0.412102 0.326332 0.410204 0.435601 0.356821 -0.736232 0.317926 -0.864010 0.451389 0.405936 0.424939 -0.846887 0.419745 -0.765176 0.353129 -0.756763 0.400751 -0.730306 0.417444 0.313956 -0.745670 0.425362 0.320073 -0.695484 0.387465 0.302185 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O -0.002397 -0.012370 0.012318 0.008459 -0.001844 0.000809 0.001094 -0.000235 -0.005834 -0.00000 -2.43347042e-01 1.24066942e-01 1.49121296e+00 1.01075620e+02 2.57925033e-01 9.74747397e+01 2.66996010e-01 -3.72666943e-01 9.68979882e+01 -4.8384 -0.0009 -0.0004 0.0005 8.7650 15.2472 30.1045 35.8175 42.2703 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6573 35.7641 42.1711 49.2360 56.5254 63.7448 69.5900 73.5366 83.1443 141.8370 154.3638 182.6357 191.4922 197.8858 209.9058 212.0374 218.3251 229.4663 232.5308 235.2232 241.8841 247.9803 251.4949 259.0818 273.5817 282.8581 294.2449 389.8021 394.7617 419.2520 426.6638 441.7826 458.2943 501.9312 574.1135 599.5007 614.1648 636.6337 677.4459 697.9493 713.9851 734.1385 744.4918 781.9808 799.5873 827.6861 866.8457 934.0392 1598.5320 1601.7202 1609.9917 1613.5441 1614.4921 1618.8517 1627.9429 1656.1407 1664.8739 3304.0321 3345.2999 3392.5507 3401.9956 3430.4852 3442.9535 3459.3290 3476.6858 3480.1941 3504.3698 3509.9117 3590.5414 3827.8655 3828.8662 3829.8811 3830.4709 3832.6246 3836.5741 5.0676 5.2144 5.3458 5.5655 5.6654 6.7885 6.4647 5.6412 7.5299 6.4588 6.5768 3.1122 4.7305 5.0267 4.6205 5.8314 5.5800 1.1980 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3245086 2.538E-9 1.695E-5 0.220358 0.2435367 -688.0809719 -688.0800277 -688.1562823 3.7948175,2.1487448,-5.9435624,-11.2991108,2.2504077,2.1737614 C01 [X(H18O9)] -0.1600135 1.4973514 0.1751024 -1.0917568 -0.0157717 0.0873909 -0.0046445 -0.9986251 -0.1596016 0.065126 -0.1867291 -0.7329744 0.6204009 0.2673525 0.0786966 0.282406 0.6778711 0.1552489 0.0736421 0.1507232 0.4258111 0.3835326 0.0293101 -0.0597475 -0.0071987 0.3713748 0.0412171 -0.0408914 0.0787353 0.3416109 0.6322752 -0.3138681 -0.2528429 -0.3053171 0.7282251 0.2043725 -0.2448237 0.1971739 0.5064512 0.809261 -0.1435077 -0.2074287 -0.1185842 0.404954 0.061224 -0.2282984 0.0807675 0.5279418 0.4204534 -0.0115907 0.1320397 -0.0420619 0.4226928 -0.0295391 0.1829309 -0.0055817 0.7392823 -0.8183346 -0.2309166 0.0899632 -0.2084696 -0.9062611 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0102,2.4653,.194;-1.6943,1.8683,-.1787;-1.0339,3.2541,-.3615;-2.3395,-.0834,-1.3184;-.7129,-1.237,.9653;-.8799,-1.5872,-1.2395;.7992,.2409,-3.0649;1.514,-.3244,-3.3824;1.1703,.8879,-.4182;1.9044,.9626,.2299;1.0589,.4943,-2.1524;.4701,1.5233,-.1503;.0795,-1.5091,.4529;.4568,-.6611,.1228;-2.7999,.5708,-.7378;-3.6656,.7335,-1.1313;-1.3178,-1.3033,-2.0648;-.6186,-.7917,-2.5252;3.2051,.7246,1.4514;2.8821,-.1259,1.8268;3.1279,1.3647,2.1695;2.1352,-1.6829,2.308;1.3886,-1.7284,1.6684;2.7077,-2.4265,2.0829;-2.2458,-.5997,1.7181;-2.5563,-.1405,.909;-1.9912,.1082,2.3229; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0102,2.4653,.194;-1.6943,1.8683,-.1787;-1.0339,3.2541,-.3615;-2.3395,-.0834,-1.3184;-.7129,-1.237,.9653;-.8799,-1.5872,-1.2395;.7992,.2409,-3.0649;1.514,-.3244,-3.3824;1.1703,.8879,-.4182;1.9044,.9626,.2299;1.0589,.4943,-2.1524;.4701,1.5233,-.1503;.0795,-1.5091,.4529;.4568,-.6611,.1228;-2.7999,.5708,-.7378;-3.6656,.7335,-1.1313;-1.3178,-1.3033,-2.0648;-.6186,-.7917,-2.5252;3.2051,.7246,1.4514;2.8821,-.1259,1.8268;3.1279,1.3647,2.1695;2.1352,-1.6829,2.308;1.3886,-1.7284,1.6684;2.7077,-2.4265,2.0829;-2.2458,-.5997,1.7181;-2.5563,-.1405,.909;-1.9912,.1082,2.3229; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-solo CONF235 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 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 315 A 306 A 306 468 315 45 45 590.9642745254 27 27 27 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) -0.0245714173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981488 0.000000 0.965032 1.545990 0.000000 3.248099 2.350350 3.709332 0.000000 3.793538 3.451793 4.694024 3.031774 0.000000 4.300542 3.705242 4.922665 2.097185 2.238620 0.000000 4.340794 4.146840 4.443885 3.606575 4.551155 3.081112 0.000000 5.190792 5.036315 5.331308 4.378122 4.969289 3.452118 0.964997 0.000000 2.760050 3.037206 3.234304 3.751347 3.158480 3.317183 2.749751 3.220821 0.000000 3.279432 3.733372 3.772860 4.637050 3.497086 4.051261 3.549363 3.854483 0.982124 0.000000 3.697571 3.655659 3.899230 3.546684 3.982045 2.987436 0.981996 1.545976 1.781754 2.570889 0.000000 1.788093 2.191915 2.302675 3.440921 3.203658 3.561455 3.201262 3.866541 0.982783 1.586246 2.326854 0.000000 4.129295 3.866830 4.958986 3.319905 0.982078 1.946962 3.994429 4.262694 2.773908 3.080516 3.429356 3.116428 0.000000 3.454265 3.334065 4.217313 3.198423 1.552302 2.121309 3.330482 3.676545 1.789219 2.177988 2.621813 2.201470 0.985117 0.000000 2.767742 1.793987 3.234267 0.988442 3.244153 2.931785 4.298629 5.138597 3.995692 4.818805 4.110709 3.456235 3.746364 3.586711 0.000000 3.436068 2.466002 3.724497 1.568742 4.122771 3.627390 4.890466 5.745898 4.890674 5.738534 4.839596 4.323246 4.643844 4.529019 0.964742 0.000000 4.404489 3.709224 4.873614 1.757677 3.090554 0.976451 2.804737 3.273124 3.701797 4.558802 2.981256 3.853820 2.886786 2.889108 2.733172 3.245427 0.000000 4.260903 3.706556 4.606774 2.218050 3.519996 1.534287 1.835131 2.345444 3.234247 4.127166 2.146336 3.490656 3.141809 2.860954 3.132001 3.681550 0.981123 0.000000 4.730749 5.288583 5.258693 6.250348 4.408504 5.410351 5.139939 5.227345 2.768107 1.800109 4.200738 3.268524 3.969355 3.352400 6.393457 7.340082 6.077197 5.721240 0.000000 4.952855 5.379794 5.616774 6.095810 3.860151 5.068498 5.329309 5.389456 2.999693 2.165824 4.420682 3.527933 3.413994 3.012017 6.272791 7.236117 5.845483 5.624731 0.984192 0.000000 4.715815 5.387212 5.224677 6.644956 4.792835 6.033021 5.838243 6.023373 3.279665 2.328277 4.870053 3.531396 4.527534 3.927871 6.650006 7.579342 6.694195 6.381741 0.965051 1.549095 0.000000 5.618797 5.784440 6.445448 5.977597 3.180126 4.656626 5.861212 5.883155 3.869439 3.372049 5.078735 4.369841 2.774397 2.938754 6.221858 7.163596 5.584633 5.633553 2.770349 1.792715 3.208228 0.000000 5.051349 5.084541 5.900414 5.052293 2.269845 3.690750 5.160382 5.243755 3.353641 3.094683 4.432542 3.837316 1.799787 2.096755 5.349790 6.280505 4.630532 4.742595 3.060081 2.196288 3.583817 0.984129 0.000000 6.428180 6.552710 7.228035 6.521749 3.790055 4.961189 6.103868 5.976024 4.427725 3.945273 5.402515 5.059161 3.225817 3.467768 6.875650 7.806170 5.888071 5.913646 3.252063 2.321399 3.815399 0.965085 1.548922 0.000000 3.639258 3.161176 4.543737 3.081441 1.822806 3.404123 5.731984 6.342420 4.294960 4.677585 5.205641 3.920972 2.799056 3.138894 2.776450 3.451431 3.958086 4.548609 5.615762 5.150854 5.739307 4.551262 3.805950 5.292190 0.000000 3.113218 2.441617 3.931352 2.238644 2.145605 3.085367 5.215097 5.917541 4.087416 4.645008 4.779683 3.612408 3.004776 3.157197 1.810383 2.481428 3.424887 3.996575 5.851142 5.515286 6.013734 5.132822 4.319762 5.857766 0.980733 0.000000 3.324229 3.073077 4.244876 3.662843 2.299285 4.098740 6.068922 6.709902 4.256350 4.504007 5.429561 3.765186 3.224946 3.380045 3.199339 3.889198 4.658051 5.118319 5.304735 4.904016 5.273282 4.498332 3.901857 5.344325 0.965279 1.542755 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0737,-.1322,2.4494;-1.7652,-.3372,1.7838;-1.4872,.4908,3.0594;-2.6422,-.2177,-.3936;.0707,-1.4681,-.9116;-1.1691,.1477,-1.8409;-.9436,2.9574,-.5968;-.4301,3.4652,-1.2368;.6586,1.1626,.7346;1.605,1.0482,.9709;-.284,2.4164,-.1105;.1222,.7192,1.4286;.5095,-.6918,-1.323;.5436,-.0226,-.6009;-2.8162,-.7815,.3994;-3.7729,-.8884,.4622;-2.0053,.6487,-1.784;-1.7224,1.517,-1.4254;3.369,.6993,1.0527;3.4047,.0219,.3396;3.5919,.2261,1.8637;3.2315,-1.1345,-1.0193;2.2751,-1.0269,-1.225;3.6967,-.8198,-1.8041;-.9167,-2.7506,-.0733;-1.6602,-2.1532,.1551;-.4818,-2.938,.7678; 0.7955622 0.5391700 0.4795350 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= 306 RedAO= T EigKep= 2.28D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.324508552612 -688.324508553 1 6.859548858757e+02 -2.809245337089e+03 8.440157466826e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT66.400S Sat Oct 1 20:56:55 2022 -19.13056 -19.12484 -19.12445 -19.12366 -19.12320 -19.12286 -19.11738 -19.11684 -19.11626 -1.02821 -1.02071 -1.01556 -1.01413 -1.01038 -1.00668 -1.00238 -0.99765 -0.98913 -0.54619 -0.54104 -0.53541 -0.53245 -0.52944 -0.52760 -0.52568 -0.52265 -0.51820 -0.43035 -0.42779 -0.41848 -0.40838 -0.40367 -0.40041 -0.38835 -0.38481 -0.37204 -0.33044 -0.32655 -0.32463 -0.32364 -0.32285 -0.32217 -0.32020 -0.31665 -0.31441 0.00416 0.03490 0.04485 0.05339 0.06818 0.07522 0.09063 0.09986 0.10833 0.11750 0.12447 0.12739 0.13673 0.14450 0.14968 0.15569 0.15951 0.16136 0.16852 0.17295 0.18072 0.18793 0.19345 0.19820 0.20379 0.21435 0.21601 0.22229 0.22823 0.23579 0.24529 0.24784 0.25747 0.26047 0.26436 0.26934 0.27061 0.27332 0.28271 0.28603 0.28946 0.29376 0.30618 0.31110 0.35005 0.36166 0.36849 0.37091 0.39228 0.41424 0.44681 0.46779 0.47837 0.49722 0.50217 0.51461 0.52405 0.53187 0.54007 0.54909 0.55364 0.56187 0.58635 0.59346 0.60535 0.61471 0.63089 0.63988 0.65332 0.67696 0.68485 0.69249 0.91441 0.93286 0.94320 0.96640 0.96982 0.97141 0.98540 0.99453 1.00322 1.00832 1.01883 1.03081 1.04957 1.05587 1.06640 1.06706 1.07481 1.07623 1.08446 1.08910 1.09632 1.09985 1.10968 1.11674 1.13478 1.15601 1.17854 1.24062 1.25469 1.26451 1.27000 1.27891 1.28746 1.29374 1.29677 1.30674 1.31526 1.32609 1.35613 1.36043 1.37155 1.37303 1.38750 1.40036 1.40954 1.41347 1.43306 1.44495 1.46708 1.50152 1.50337 1.53332 1.55638 1.56872 1.57852 1.58910 1.59960 1.60837 1.61928 1.63055 1.64357 1.67857 1.69589 1.71993 1.73132 1.74706 1.76434 1.77497 1.77910 1.78814 1.81773 1.88019 2.02058 2.02878 2.03164 2.03307 2.03999 2.05615 2.21300 2.24637 2.26280 2.28768 2.29541 2.31538 2.34730 2.35533 2.37054 2.41763 2.45172 2.49286 2.55224 2.57454 2.57928 2.58902 2.61445 2.61586 2.68660 2.69640 2.70726 2.72080 2.72773 2.74842 2.75341 2.78786 2.80096 2.83184 2.84038 2.86362 3.07077 3.07615 3.08279 3.08720 3.09120 3.09639 3.10005 3.11519 3.12221 3.12931 3.13752 3.14747 3.15048 3.16131 3.17053 3.17686 3.20362 3.20789 3.29046 3.29768 3.31060 3.32239 3.32864 3.33449 3.33912 3.36744 3.37907 3.67158 3.69264 3.70717 3.71217 3.72446 3.73284 3.74177 3.76939 3.81449 3.89336 3.90476 3.90573 3.91663 3.92916 3.93813 3.94370 3.95357 3.96757 4.99587 5.00143 5.00545 5.01114 5.02138 5.02539 5.03746 5.09641 5.19164 5.34168 5.37160 5.37994 5.39419 5.41790 5.43021 5.46533 5.47781 5.51310 5.63298 5.64869 5.66039 5.66788 5.67838 5.68687 5.72953 5.73587 5.77494 49.86887 49.87906 49.88737 49.89498 49.90209 49.92338 49.94199 49.95486 49.98012 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.740831 0.412102 0.326332 0.410204 0.435601 0.356821 -0.736232 0.317926 -0.864010 0.451389 0.405936 0.424939 -0.846888 0.419746 -0.765177 0.353129 -0.756762 0.400751 -0.730306 0.417444 0.313956 -0.745670 0.425362 0.320073 -0.695484 0.387465 0.302185 -0.00000 -0.6185 0.3153 3.7903 3.8533 -53.4168 -71.8130 -56.6011 3.1017 -11.9062 -7.0568 7.1935 -11.2027 4.0092 3.1017 -11.9062 -7.0568 -49.3753 23.0714 32.4531 5.0459 -26.7495 23.3866 29.0707 13.9091 -0.5325 -12.5051 -1352.7334 -991.3771 -604.7980 33.5072 -127.8446 28.6629 -130.5467 -77.3221 41.6906 -518.3247 -276.5115 -228.5051 -11.5804 -15.6194 -18.2597 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF235water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3245086 RMSD=3.455e-09 Dipole=-0.160014,1.4973514,0.1751018 Quadrupole=3.7948205,2.1487425,-5.9435629,-11.2991083,2.2504113,2.1737624 PG=C01 [X(H18O9)] 0 -1.0102425409 2.4653492661 0.1939582212 0 -1.6943208894 1.8682937147 -0.1787082528 0 -1.0339123985 3.25412387 -0.3615249446 0 -2.3395258569 -0.0833902342 -1.3183518992 0 -0.7129019461 -1.2370307733 0.9652555019 0 -0.8798557211 -1.5871626931 -1.2395017202 0 0.7992279918 0.2409086816 -3.0649019487 0 1.5140167814 -0.3243539641 -3.3823516705 0 1.1703112287 0.8879238892 -0.418243996 0 1.9044133372 0.9626307006 0.2298915051 0 1.0589478173 0.4942864532 -2.1523993495 0 0.4700911402 1.5233281024 -0.1502583851 0 0.079512753 -1.5091273461 0.4528883819 0 0.4567820583 -0.6611054036 0.1227638247 0 -2.7999391816 0.5708338728 -0.7378099965 0 -3.6656419994 0.7335356345 -1.1312739627 0 -1.3177706128 -1.3033293428 -2.0648047924 0 -0.6185814783 -0.7916720296 -2.5251791572 0 3.2050595742 0.7246409999 1.4513959063 0 2.8820741693 -0.1258800964 1.8268004772 0 3.1279392304 1.3646839356 2.1695334313 0 2.1351580295 -1.682929215 2.3079879088 0 1.3886099413 -1.7284239936 1.6683741047 0 2.70770259 -2.4265113297 2.0828942079 0 -2.2457851067 -0.5997279828 1.7180750214 0 -2.5562967393 -0.140510193 0.9090399235 0 -1.9911698271 0.1082125846 2.3228508863 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0102,2.4653,.194;-1.6943,1.8683,-.1787;-1.0339,3.2541,-.3615;-2.3395,-.0834,-1.3184;-.7129,-1.237,.9653;-.8799,-1.5872,-1.2395;.7992,.2409,-3.0649;1.514,-.3244,-3.3824;1.1703,.8879,-.4182;1.9044,.9626,.2299;1.0589,.4943,-2.1524;.4701,1.5233,-.1503;.0795,-1.5091,.4529;.4568,-.6611,.1228;-2.7999,.5708,-.7378;-3.6656,.7335,-1.1313;-1.3178,-1.3033,-2.0648;-.6186,-.7917,-2.5252;3.2051,.7246,1.4514;2.8821,-.1259,1.8268;3.1279,1.3647,2.1695;2.1352,-1.6829,2.308;1.3886,-1.7284,1.6684;2.7077,-2.4265,2.0829;-2.2458,-.5997,1.7181;-2.5563,-.1405,.909;-1.9912,.1082,2.3229; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-solo CONF235 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 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 315 A 306 A 306 468 315 45 45 590.9642745254 27 27 27 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) -0.0245714173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981488 0.000000 0.965032 1.545990 0.000000 3.248099 2.350350 3.709332 0.000000 3.793538 3.451793 4.694024 3.031774 0.000000 4.300542 3.705242 4.922665 2.097185 2.238620 0.000000 4.340794 4.146840 4.443885 3.606575 4.551155 3.081112 0.000000 5.190792 5.036315 5.331308 4.378122 4.969289 3.452118 0.964997 0.000000 2.760050 3.037206 3.234304 3.751347 3.158480 3.317183 2.749751 3.220821 0.000000 3.279432 3.733372 3.772860 4.637050 3.497086 4.051261 3.549363 3.854483 0.982124 0.000000 3.697571 3.655659 3.899230 3.546684 3.982045 2.987436 0.981996 1.545976 1.781754 2.570889 0.000000 1.788093 2.191915 2.302675 3.440921 3.203658 3.561455 3.201262 3.866541 0.982783 1.586246 2.326854 0.000000 4.129295 3.866830 4.958986 3.319905 0.982078 1.946962 3.994429 4.262694 2.773908 3.080516 3.429356 3.116428 0.000000 3.454265 3.334065 4.217313 3.198423 1.552302 2.121309 3.330482 3.676545 1.789219 2.177988 2.621813 2.201470 0.985117 0.000000 2.767742 1.793987 3.234267 0.988442 3.244153 2.931785 4.298629 5.138597 3.995692 4.818805 4.110709 3.456235 3.746364 3.586711 0.000000 3.436068 2.466002 3.724497 1.568742 4.122771 3.627390 4.890466 5.745898 4.890674 5.738534 4.839596 4.323246 4.643844 4.529019 0.964742 0.000000 4.404489 3.709224 4.873614 1.757677 3.090554 0.976451 2.804737 3.273124 3.701797 4.558802 2.981256 3.853820 2.886786 2.889108 2.733172 3.245427 0.000000 4.260903 3.706556 4.606774 2.218050 3.519996 1.534287 1.835131 2.345444 3.234247 4.127166 2.146336 3.490656 3.141809 2.860954 3.132001 3.681550 0.981123 0.000000 4.730749 5.288583 5.258693 6.250348 4.408504 5.410351 5.139939 5.227345 2.768107 1.800109 4.200738 3.268524 3.969355 3.352400 6.393457 7.340082 6.077197 5.721240 0.000000 4.952855 5.379794 5.616774 6.095810 3.860151 5.068498 5.329309 5.389456 2.999693 2.165824 4.420682 3.527933 3.413994 3.012017 6.272791 7.236117 5.845483 5.624731 0.984192 0.000000 4.715815 5.387212 5.224677 6.644956 4.792835 6.033021 5.838243 6.023373 3.279665 2.328277 4.870053 3.531396 4.527534 3.927871 6.650006 7.579342 6.694195 6.381741 0.965051 1.549095 0.000000 5.618797 5.784440 6.445448 5.977597 3.180126 4.656626 5.861212 5.883155 3.869439 3.372049 5.078735 4.369841 2.774397 2.938754 6.221858 7.163596 5.584633 5.633553 2.770349 1.792715 3.208228 0.000000 5.051349 5.084541 5.900414 5.052293 2.269845 3.690750 5.160382 5.243755 3.353641 3.094683 4.432542 3.837316 1.799787 2.096755 5.349790 6.280505 4.630532 4.742595 3.060081 2.196288 3.583817 0.984129 0.000000 6.428180 6.552710 7.228035 6.521749 3.790055 4.961189 6.103868 5.976024 4.427725 3.945273 5.402515 5.059161 3.225817 3.467768 6.875650 7.806170 5.888071 5.913646 3.252063 2.321399 3.815399 0.965085 1.548922 0.000000 3.639258 3.161176 4.543737 3.081441 1.822806 3.404123 5.731984 6.342420 4.294960 4.677585 5.205641 3.920972 2.799056 3.138894 2.776450 3.451431 3.958086 4.548609 5.615762 5.150854 5.739307 4.551262 3.805950 5.292190 0.000000 3.113218 2.441617 3.931352 2.238644 2.145605 3.085367 5.215097 5.917541 4.087416 4.645008 4.779683 3.612408 3.004776 3.157197 1.810383 2.481428 3.424887 3.996575 5.851142 5.515286 6.013734 5.132822 4.319762 5.857766 0.980733 0.000000 3.324229 3.073077 4.244876 3.662843 2.299285 4.098740 6.068922 6.709902 4.256350 4.504007 5.429561 3.765186 3.224946 3.380045 3.199339 3.889198 4.658051 5.118319 5.304735 4.904016 5.273282 4.498332 3.901857 5.344325 0.965279 1.542755 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0737,-.1322,2.4494;-1.7652,-.3372,1.7838;-1.4872,.4908,3.0594;-2.6422,-.2177,-.3936;.0707,-1.4681,-.9116;-1.1691,.1477,-1.8409;-.9436,2.9574,-.5968;-.4301,3.4652,-1.2368;.6586,1.1626,.7346;1.605,1.0482,.9709;-.284,2.4164,-.1105;.1222,.7192,1.4286;.5095,-.6918,-1.323;.5436,-.0226,-.6009;-2.8162,-.7815,.3994;-3.7729,-.8884,.4622;-2.0053,.6487,-1.784;-1.7224,1.517,-1.4254;3.369,.6993,1.0527;3.4047,.0219,.3396;3.5919,.2261,1.8637;3.2315,-1.1345,-1.0193;2.2751,-1.0269,-1.225;3.6967,-.8198,-1.8041;-.9167,-2.7506,-.0733;-1.6602,-2.1532,.1551;-.4818,-2.938,.7678; 0.7955622 0.5391700 0.4795350 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= 306 RedAO= T EigKep= 2.28D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.324508552612 -688.324508553 1 6.859548858757e+02 -2.809245337089e+03 8.440157466826e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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 7.7821 159.32 0.0195 0.000 44 46 -0.17376 45 46 0.66478 -688.038520257 2 Singlet-A 7.8724 157.49 0.0865 0.000 44 46 0.65881 45 46 0.17893 3 Singlet-A 7.9634 155.69 0.0276 0.000 40 46 0.14609 41 46 0.17730 42 46 0.57315 42 48 -0.14093 43 46 -0.24534 4 Singlet-A 7.9738 155.49 0.0117 0.000 39 46 0.14422 40 46 -0.20058 41 46 0.11329 42 46 0.26563 43 46 0.55960 5 Singlet-A 8.0189 154.62 0.1060 0.000 39 46 0.40769 39 47 -0.10886 40 46 -0.35286 41 46 -0.31541 42 46 0.11825 43 46 -0.22359 6 Singlet-A 8.0499 154.02 0.0868 0.000 39 46 0.14210 40 46 -0.27711 41 46 0.55044 42 46 -0.15639 43 46 -0.14411 43 47 -0.11166 7 Singlet-A 8.0952 153.16 0.0531 0.000 38 46 -0.10556 39 46 0.46872 39 47 0.11237 40 46 0.41712 40 47 0.19429 8 Singlet-A 8.1281 152.54 0.0573 0.000 37 46 -0.18599 38 46 0.62179 42 46 -0.10466 43 47 0.12070 9 Singlet-A 8.1972 151.25 0.2029 0.000 37 46 0.63673 37 47 -0.16246 38 46 0.17155 10 Singlet-A 8.7580 141.57 0.0020 0.000 43 46 0.12817 43 47 -0.24666 44 47 -0.23079 45 47 0.55405 11 Singlet-A 8.8401 140.25 0.0276 0.000 41 46 0.11339 41 47 -0.23575 43 47 0.13634 44 47 0.48874 45 47 0.33182 12 Singlet-A 8.8720 139.75 0.0136 0.000 38 46 0.10375 38 48 -0.13804 43 46 -0.13431 43 48 0.27956 44 48 -0.34922 45 48 0.37917 13 Singlet-A 8.8806 139.61 0.0570 0.000 39 46 -0.15620 39 47 0.29079 40 46 -0.18532 40 47 0.43178 42 47 -0.15319 43 47 0.17390 45 47 0.18869 14 Singlet-A 8.9043 139.24 0.0029 0.000 38 46 0.13132 38 47 -0.30518 41 47 0.21102 43 47 -0.36000 44 47 0.38224 15 Singlet-A 8.9962 137.82 0.0001 0.000 39 47 -0.13878 40 47 0.21271 42 46 0.13985 42 47 0.44959 42 48 0.18891 44 48 0.22154 45 48 0.26079 16 Singlet-A 9.0074 137.65 0.0089 0.000 39 46 0.10504 39 47 0.45195 39 49 -0.10040 40 47 -0.30088 44 48 0.18365 45 48 0.24583 17 Singlet-A 9.0181 137.48 0.0117 0.000 39 47 -0.13354 40 47 0.10562 41 47 -0.27830 42 47 -0.32229 42 48 -0.16771 43 47 -0.15024 44 48 0.28426 45 48 0.32642 18 Singlet-A 9.0405 137.14 0.0337 0.000 39 47 -0.20181 40 47 -0.16629 41 47 0.42712 42 47 -0.19241 43 47 0.30543 44 48 0.10458 45 48 0.21944 19 Singlet-A 9.1192 135.96 0.0065 0.000 37 46 0.15854 37 47 0.39751 37 50 0.16815 38 47 -0.36935 42 47 0.11411 42 48 -0.11405 43 47 0.16869 44 48 -0.10752 20 Singlet-A 9.1269 135.84 0.0312 0.000 37 47 0.11184 38 47 -0.14586 38 48 -0.17535 41 48 0.13430 42 47 -0.14076 42 48 0.34453 42 50 -0.11630 43 48 0.31728 44 48 0.24419 45 48 -0.18542 PT3261.100S Sat Oct 1 21:03:43 2022 -19.13056 -19.12484 -19.12445 -19.12366 -19.12320 -19.12286 -19.11738 -19.11684 -19.11626 -1.02821 -1.02071 -1.01556 -1.01413 -1.01038 -1.00668 -1.00238 -0.99765 -0.98913 -0.54619 -0.54104 -0.53541 -0.53245 -0.52944 -0.52760 -0.52568 -0.52265 -0.51820 -0.43035 -0.42779 -0.41848 -0.40838 -0.40367 -0.40041 -0.38835 -0.38481 -0.37204 -0.33044 -0.32655 -0.32463 -0.32364 -0.32285 -0.32217 -0.32020 -0.31665 -0.31441 0.00416 0.03490 0.04485 0.05339 0.06818 0.07522 0.09063 0.09986 0.10833 0.11750 0.12447 0.12739 0.13673 0.14450 0.14968 0.15569 0.15951 0.16136 0.16852 0.17295 0.18072 0.18793 0.19345 0.19820 0.20379 0.21435 0.21601 0.22229 0.22823 0.23579 0.24529 0.24784 0.25747 0.26047 0.26436 0.26934 0.27061 0.27332 0.28271 0.28603 0.28946 0.29376 0.30618 0.31110 0.35005 0.36166 0.36849 0.37091 0.39228 0.41424 0.44681 0.46779 0.47837 0.49722 0.50217 0.51461 0.52405 0.53187 0.54007 0.54909 0.55364 0.56187 0.58635 0.59346 0.60535 0.61471 0.63089 0.63988 0.65332 0.67696 0.68485 0.69249 0.91441 0.93286 0.94320 0.96640 0.96982 0.97141 0.98540 0.99453 1.00322 1.00832 1.01883 1.03081 1.04957 1.05587 1.06640 1.06706 1.07481 1.07623 1.08446 1.08910 1.09632 1.09985 1.10968 1.11674 1.13478 1.15601 1.17854 1.24062 1.25469 1.26451 1.27000 1.27891 1.28746 1.29374 1.29677 1.30674 1.31526 1.32609 1.35613 1.36043 1.37155 1.37303 1.38750 1.40036 1.40954 1.41347 1.43306 1.44495 1.46708 1.50152 1.50337 1.53332 1.55638 1.56872 1.57852 1.58910 1.59960 1.60837 1.61928 1.63055 1.64357 1.67857 1.69589 1.71993 1.73132 1.74706 1.76434 1.77497 1.77910 1.78814 1.81773 1.88019 2.02058 2.02878 2.03164 2.03307 2.03999 2.05615 2.21300 2.24637 2.26280 2.28768 2.29541 2.31538 2.34730 2.35533 2.37054 2.41763 2.45172 2.49286 2.55224 2.57454 2.57928 2.58902 2.61445 2.61586 2.68660 2.69640 2.70726 2.72080 2.72773 2.74842 2.75341 2.78786 2.80096 2.83184 2.84038 2.86362 3.07077 3.07615 3.08279 3.08720 3.09120 3.09639 3.10005 3.11519 3.12221 3.12931 3.13752 3.14747 3.15048 3.16131 3.17053 3.17686 3.20362 3.20789 3.29046 3.29768 3.31060 3.32239 3.32864 3.33449 3.33912 3.36744 3.37907 3.67158 3.69264 3.70717 3.71217 3.72446 3.73284 3.74177 3.76939 3.81449 3.89336 3.90476 3.90573 3.91663 3.92916 3.93813 3.94370 3.95357 3.96757 4.99587 5.00143 5.00545 5.01114 5.02138 5.02539 5.03746 5.09641 5.19164 5.34168 5.37160 5.37994 5.39419 5.41790 5.43021 5.46533 5.47781 5.51310 5.63298 5.64869 5.66039 5.66788 5.67838 5.68687 5.72953 5.73587 5.77494 49.86887 49.87906 49.88737 49.89498 49.90209 49.92338 49.94199 49.95486 49.98012 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.740831 0.412102 0.326332 0.410204 0.435601 0.356821 -0.736232 0.317926 -0.864010 0.451389 0.405936 0.424939 -0.846888 0.419746 -0.765177 0.353129 -0.756762 0.400751 -0.730306 0.417444 0.313956 -0.745670 0.425362 0.320073 -0.695484 0.387465 0.302185 0.00000 -0.6185 0.3153 3.7903 3.8533 -53.4168 -71.8130 -56.6011 3.1017 -11.9062 -7.0568 7.1935 -11.2027 4.0092 3.1017 -11.9062 -7.0568 -49.3753 23.0714 32.4531 5.0459 -26.7495 23.3866 29.0707 13.9091 -0.5325 -12.5051 -1352.7334 -991.3771 -604.7980 33.5072 -127.8446 28.6629 -130.5467 -77.3221 41.6906 -518.3247 -276.5115 -228.5051 -11.5804 -15.6194 -18.2597 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 01-Oct-2022 0 Electronicspectrum 9Agua-solo CONF235 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3245086 RMSD=3.455e-09 PG=C01 [X(H18O9)] 0 -1.0102425409 2.4653492661 0.1939582212 0 -1.6943208894 1.8682937147 -0.1787082528 0 -1.0339123985 3.25412387 -0.3615249446 0 -2.3395258569 -0.0833902342 -1.3183518992 0 -0.7129019461 -1.2370307733 0.9652555019 0 -0.8798557211 -1.5871626931 -1.2395017202 0 0.7992279918 0.2409086816 -3.0649019487 0 1.5140167814 -0.3243539641 -3.3823516705 0 1.1703112287 0.8879238892 -0.418243996 0 1.9044133372 0.9626307006 0.2298915051 0 1.0589478173 0.4942864532 -2.1523993495 0 0.4700911402 1.5233281024 -0.1502583851 0 0.079512753 -1.5091273461 0.4528883819 0 0.4567820583 -0.6611054036 0.1227638247 0 -2.7999391816 0.5708338728 -0.7378099965 0 -3.6656419994 0.7335356345 -1.1312739627 0 -1.3177706128 -1.3033293428 -2.0648047924 0 -0.6185814783 -0.7916720296 -2.5251791572 0 3.2050595742 0.7246409999 1.4513959063 0 2.8820741693 -0.1258800964 1.8268004772 0 3.1279392304 1.3646839356 2.1695334313 0 2.1351580295 -1.682929215 2.3079879088 0 1.3886099413 -1.7284239936 1.6683741047 0 2.70770259 -2.4265113297 2.0828942079 0 -2.2457851067 -0.5997279828 1.7180750214 0 -2.5562967393 -0.140510193 0.9090399235 0 -1.9911698271 0.1082125846 2.3228508863 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0102,2.4653,.194;-1.6943,1.8683,-.1787;-1.0339,3.2541,-.3615;-2.3395,-.0834,-1.3184;-.7129,-1.237,.9653;-.8799,-1.5872,-1.2395;.7992,.2409,-3.0649;1.514,-.3244,-3.3824;1.1703,.8879,-.4182;1.9044,.9626,.2299;1.0589,.4943,-2.1524;.4701,1.5233,-.1503;.0795,-1.5091,.4529;.4568,-.6611,.1228;-2.7999,.5708,-.7378;-3.6656,.7335,-1.1313;-1.3178,-1.3033,-2.0648;-.6186,-.7917,-2.5252;3.2051,.7246,1.4514;2.8821,-.1259,1.8268;3.1279,1.3647,2.1695;2.1352,-1.6829,2.308;1.3886,-1.7284,1.6684;2.7077,-2.4265,2.0829;-2.2458,-.5997,1.7181;-2.5563,-.1405,.909;-1.9912,.1082,2.3229; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-solo CONF235 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 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 567 A 513 A 513 720 567 45 45 590.9642745254 27 27 27 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) -0.0245714173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981488 0.000000 0.965032 1.545990 0.000000 3.248099 2.350350 3.709332 0.000000 3.793538 3.451793 4.694024 3.031774 0.000000 4.300542 3.705242 4.922665 2.097185 2.238620 0.000000 4.340794 4.146840 4.443885 3.606575 4.551155 3.081112 0.000000 5.190792 5.036315 5.331308 4.378122 4.969289 3.452118 0.964997 0.000000 2.760050 3.037206 3.234304 3.751347 3.158480 3.317183 2.749751 3.220821 0.000000 3.279432 3.733372 3.772860 4.637050 3.497086 4.051261 3.549363 3.854483 0.982124 0.000000 3.697571 3.655659 3.899230 3.546684 3.982045 2.987436 0.981996 1.545976 1.781754 2.570889 0.000000 1.788093 2.191915 2.302675 3.440921 3.203658 3.561455 3.201262 3.866541 0.982783 1.586246 2.326854 0.000000 4.129295 3.866830 4.958986 3.319905 0.982078 1.946962 3.994429 4.262694 2.773908 3.080516 3.429356 3.116428 0.000000 3.454265 3.334065 4.217313 3.198423 1.552302 2.121309 3.330482 3.676545 1.789219 2.177988 2.621813 2.201470 0.985117 0.000000 2.767742 1.793987 3.234267 0.988442 3.244153 2.931785 4.298629 5.138597 3.995692 4.818805 4.110709 3.456235 3.746364 3.586711 0.000000 3.436068 2.466002 3.724497 1.568742 4.122771 3.627390 4.890466 5.745898 4.890674 5.738534 4.839596 4.323246 4.643844 4.529019 0.964742 0.000000 4.404489 3.709224 4.873614 1.757677 3.090554 0.976451 2.804737 3.273124 3.701797 4.558802 2.981256 3.853820 2.886786 2.889108 2.733172 3.245427 0.000000 4.260903 3.706556 4.606774 2.218050 3.519996 1.534287 1.835131 2.345444 3.234247 4.127166 2.146336 3.490656 3.141809 2.860954 3.132001 3.681550 0.981123 0.000000 4.730749 5.288583 5.258693 6.250348 4.408504 5.410351 5.139939 5.227345 2.768107 1.800109 4.200738 3.268524 3.969355 3.352400 6.393457 7.340082 6.077197 5.721240 0.000000 4.952855 5.379794 5.616774 6.095810 3.860151 5.068498 5.329309 5.389456 2.999693 2.165824 4.420682 3.527933 3.413994 3.012017 6.272791 7.236117 5.845483 5.624731 0.984192 0.000000 4.715815 5.387212 5.224677 6.644956 4.792835 6.033021 5.838243 6.023373 3.279665 2.328277 4.870053 3.531396 4.527534 3.927871 6.650006 7.579342 6.694195 6.381741 0.965051 1.549095 0.000000 5.618797 5.784440 6.445448 5.977597 3.180126 4.656626 5.861212 5.883155 3.869439 3.372049 5.078735 4.369841 2.774397 2.938754 6.221858 7.163596 5.584633 5.633553 2.770349 1.792715 3.208228 0.000000 5.051349 5.084541 5.900414 5.052293 2.269845 3.690750 5.160382 5.243755 3.353641 3.094683 4.432542 3.837316 1.799787 2.096755 5.349790 6.280505 4.630532 4.742595 3.060081 2.196288 3.583817 0.984129 0.000000 6.428180 6.552710 7.228035 6.521749 3.790055 4.961189 6.103868 5.976024 4.427725 3.945273 5.402515 5.059161 3.225817 3.467768 6.875650 7.806170 5.888071 5.913646 3.252063 2.321399 3.815399 0.965085 1.548922 0.000000 3.639258 3.161176 4.543737 3.081441 1.822806 3.404123 5.731984 6.342420 4.294960 4.677585 5.205641 3.920972 2.799056 3.138894 2.776450 3.451431 3.958086 4.548609 5.615762 5.150854 5.739307 4.551262 3.805950 5.292190 0.000000 3.113218 2.441617 3.931352 2.238644 2.145605 3.085367 5.215097 5.917541 4.087416 4.645008 4.779683 3.612408 3.004776 3.157197 1.810383 2.481428 3.424887 3.996575 5.851142 5.515286 6.013734 5.132822 4.319762 5.857766 0.980733 0.000000 3.324229 3.073077 4.244876 3.662843 2.299285 4.098740 6.068922 6.709902 4.256350 4.504007 5.429561 3.765186 3.224946 3.380045 3.199339 3.889198 4.658051 5.118319 5.304735 4.904016 5.273282 4.498332 3.901857 5.344325 0.965279 1.542755 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0737,-.1322,2.4494;-1.7652,-.3372,1.7838;-1.4872,.4908,3.0594;-2.6422,-.2177,-.3936;.0707,-1.4681,-.9116;-1.1691,.1477,-1.8409;-.9436,2.9574,-.5968;-.4301,3.4652,-1.2368;.6586,1.1626,.7346;1.605,1.0482,.9709;-.284,2.4164,-.1105;.1222,.7192,1.4286;.5095,-.6918,-1.323;.5436,-.0226,-.6009;-2.8162,-.7815,.3994;-3.7729,-.8884,.4622;-2.0053,.6487,-1.784;-1.7224,1.517,-1.4254;3.369,.6993,1.0527;3.4047,.0219,.3396;3.5919,.2261,1.8637;3.2315,-1.1345,-1.0193;2.2751,-1.0269,-1.225;3.6967,-.8198,-1.8041;-.9167,-2.7506,-.0733;-1.6602,-2.1532,.1551;-.4818,-2.938,.7678; 0.7955622 0.5391700 0.4795350 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= 513 RedAO= T EigKep= 1.45D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.331510998050 -688.349164235468 -0.017653237418 -688.349243524289 -0.000079288821 -688.349258964500 -0.000015440211 -688.349267372763 -0.000008408262 -688.349267427549 -0.000000054786 -688.349267451630 -0.000000024081 -688.349267451812 -0.000000000182 -688.349267452 8 6.858917794841e+02 -2.809434156990e+03 8.442429140765e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT951.400S Sat Oct 1 21:05:43 2022 -19.13024 -19.12463 -19.12428 -19.12343 -19.12297 -19.12274 -19.11704 -19.11662 -19.11589 -1.02720 -1.01968 -1.01448 -1.01303 -1.00930 -1.00553 -1.00121 -0.99656 -0.98794 -0.54512 -0.53994 -0.53423 -0.53138 -0.52827 -0.52640 -0.52453 -0.52144 -0.51700 -0.43031 -0.42775 -0.41860 -0.40860 -0.40383 -0.40066 -0.38859 -0.38490 -0.37225 -0.33066 -0.32676 -0.32489 -0.32387 -0.32303 -0.32242 -0.32039 -0.31680 -0.31446 0.00327 0.03332 0.04352 0.05192 0.06632 0.07313 0.08930 0.09911 0.10741 0.11625 0.12310 0.12614 0.13566 0.14330 0.14827 0.15448 0.15807 0.15974 0.16665 0.17108 0.17872 0.18521 0.19174 0.19544 0.20143 0.21101 0.21360 0.21874 0.22500 0.23171 0.24215 0.24300 0.25337 0.25799 0.25947 0.26397 0.26671 0.26995 0.27944 0.28229 0.28715 0.28985 0.30046 0.30203 0.33163 0.34337 0.34844 0.35511 0.37656 0.40200 0.43255 0.44133 0.46257 0.47005 0.48156 0.48827 0.49181 0.49779 0.50591 0.51446 0.52164 0.53337 0.53745 0.54771 0.55290 0.56668 0.57118 0.58007 0.59070 0.60375 0.62274 0.62329 0.62948 0.64065 0.64667 0.65737 0.68205 0.68926 0.70427 0.70515 0.71835 0.72863 0.73068 0.74604 0.74901 0.75650 0.76643 0.77217 0.77753 0.78917 0.80941 0.82033 0.82325 0.82906 0.84400 0.85422 0.86072 0.86344 0.87656 0.88082 0.88780 0.89571 0.90203 0.91310 0.92214 0.93262 0.93697 0.94633 0.95413 0.95854 0.97568 0.98173 0.99453 0.99951 1.00386 1.00926 1.01253 1.02156 1.02828 1.03349 1.04272 1.05554 1.05914 1.06768 1.06979 1.07485 1.08342 1.09009 1.09726 1.10441 1.11434 1.12206 1.12629 1.13351 1.15412 1.15851 1.16797 1.17141 1.18717 1.19258 1.20614 1.21909 1.23264 1.23446 1.24353 1.24985 1.25824 1.27834 1.28092 1.29995 1.31891 1.32546 1.33402 1.34406 1.35473 1.37446 1.38085 1.38314 1.38939 1.40037 1.42985 1.44788 1.45947 1.47314 1.48569 1.50082 1.51887 1.52740 1.53132 1.53914 1.56901 1.57063 1.58295 1.59100 1.59873 1.60278 1.61439 1.64024 1.64592 1.65937 1.68837 1.71003 1.73798 1.78075 1.78290 1.81817 1.83140 1.85943 1.87294 1.89580 1.91376 1.95710 1.98975 2.03358 2.07627 2.09310 2.14828 2.15333 2.18732 2.20417 2.22451 2.26829 2.29704 2.30226 2.33880 2.35709 2.36817 2.70126 2.70481 2.72063 2.72480 2.73951 2.74346 2.75507 2.76582 2.77343 2.78346 2.80990 2.83713 2.85323 2.87123 2.94736 2.97696 2.98250 3.01340 3.10602 3.11952 3.12861 3.13988 3.15440 3.16144 3.17684 3.19067 3.21497 3.21952 3.24510 3.25739 3.27026 3.27555 3.29615 3.30194 3.31940 3.32048 3.33913 3.34654 3.35661 3.38020 3.38871 3.39995 3.41436 3.41837 3.44384 3.44549 3.46119 3.46769 3.47633 3.48876 3.49490 3.49787 3.50764 3.52107 3.53487 3.54268 3.54843 3.57187 3.58669 3.59548 3.62426 3.65776 3.76967 3.77739 3.78787 3.80160 3.81262 3.83044 3.85456 3.93138 3.94702 3.99100 4.01455 4.02147 4.02636 4.03980 4.04350 4.06231 4.12684 4.14135 4.14387 4.17525 4.18115 4.18892 4.20602 4.21081 4.22945 4.24693 4.27588 4.29746 4.30911 4.31445 4.33541 4.33590 4.34071 4.36315 4.40320 4.42245 4.46598 4.63287 4.63722 4.64374 4.64977 4.65327 4.66118 4.74422 4.76058 4.80955 4.81359 4.84515 4.85653 4.87981 4.88080 4.89818 4.90419 4.93352 4.95224 5.02241 5.02669 5.03114 5.03968 5.04521 5.05102 5.06254 5.14266 5.14590 5.15377 5.15757 5.17144 5.19813 5.20772 5.21465 5.23386 5.26167 5.26704 5.27547 5.27925 5.29825 5.30301 5.31480 5.31634 5.32604 5.33351 5.34587 5.34956 5.35807 5.36740 5.37440 5.38315 5.38855 5.39774 5.40274 5.41547 5.42723 5.45474 5.45532 5.47008 5.48025 5.48811 5.51878 5.54649 5.56624 5.58153 5.58568 5.59065 5.59184 5.59753 5.60689 5.61397 5.62153 5.64779 5.65780 5.66753 5.67955 5.68683 5.73034 5.73918 5.74281 5.74396 5.79215 5.80082 5.80257 5.81209 5.85961 5.87655 5.90767 5.92687 5.96016 5.96342 6.92688 6.94094 6.95339 6.97082 6.97405 6.98804 6.99175 6.99763 7.00378 7.01587 7.02725 7.03106 7.04443 7.06273 7.08050 7.09816 7.12716 7.17160 14.35827 14.36403 14.36543 14.37177 14.37287 14.37999 14.38447 14.38615 14.38907 14.39163 14.39444 14.39640 14.40499 14.41012 14.41948 14.42863 14.43585 14.44382 14.45293 14.45894 14.46561 14.46810 14.47689 14.48435 14.50422 14.51639 14.57304 14.67229 14.67291 14.67559 14.67951 14.68555 14.68656 14.69448 14.73063 14.80078 15.06034 15.06113 15.06604 15.06842 15.07177 15.07566 15.07723 15.08417 15.08772 50.00221 50.00635 50.01145 50.01524 50.02381 50.04999 50.06860 50.08122 50.11920 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.792501 0.470694 0.299029 0.462048 0.461270 0.367571 -0.782626 0.291679 -0.894585 0.468120 0.469944 0.455983 -0.966042 0.527297 -0.760050 0.309446 -0.793892 0.420547 -0.772032 0.486643 0.286239 -0.802990 0.505082 0.297491 -0.735417 0.437492 0.283559 -0.00000 -0.6454 0.2689 3.6373 3.7039 -52.7362 -70.6843 -56.1425 2.9097 -11.3109 -6.7350 7.1181 -10.8300 3.7118 2.9097 -11.3109 -6.7350 -48.4043 22.1566 31.6293 4.8431 -25.5088 22.1734 28.2181 13.3629 -1.0352 -12.0764 -1342.6454 -978.7290 -600.2027 32.7274 -123.2693 25.2695 -126.2468 -73.3525 40.8020 -509.7867 -275.6631 -227.6565 -10.7287 -13.8745 -17.9461 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF235 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3492675 RMSD=7.845e-09 Dipole=-0.177885,1.4365361,0.1681758 Quadrupole=3.6911282,1.9618209,-5.6529492,-10.789738,2.2989505,2.0685491 PG=C01 [X(H18O9)] 0 -1.0102425409 2.4653492661 0.1939582212 0 -1.6943208894 1.8682937147 -0.1787082528 0 -1.0339123985 3.25412387 -0.3615249446 0 -2.3395258569 -0.0833902342 -1.3183518992 0 -0.7129019461 -1.2370307733 0.9652555019 0 -0.8798557211 -1.5871626931 -1.2395017202 0 0.7992279918 0.2409086816 -3.0649019487 0 1.5140167814 -0.3243539641 -3.3823516705 0 1.1703112287 0.8879238892 -0.418243996 0 1.9044133372 0.9626307006 0.2298915051 0 1.0589478173 0.4942864532 -2.1523993495 0 0.4700911402 1.5233281024 -0.1502583851 0 0.079512753 -1.5091273461 0.4528883819 0 0.4567820583 -0.6611054036 0.1227638247 0 -2.7999391816 0.5708338728 -0.7378099965 0 -3.6656419994 0.7335356345 -1.1312739627 0 -1.3177706128 -1.3033293428 -2.0648047924 0 -0.6185814783 -0.7916720296 -2.5251791572 0 3.2050595742 0.7246409999 1.4513959063 0 2.8820741693 -0.1258800964 1.8268004772 0 3.1279392304 1.3646839356 2.1695334313 0 2.1351580295 -1.682929215 2.3079879088 0 1.3886099413 -1.7284239936 1.6683741047 0 2.70770259 -2.4265113297 2.0828942079 0 -2.2457851067 -0.5997279828 1.7180750214 0 -2.5562967393 -0.140510193 0.9090399235 0 -1.9911698271 0.1082125846 2.3228508863