Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF91 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:2.2099,.1363,.7219;1.9988,.9122,.1583;3.1273,.2532,.9883;-1.5514,.4992,-1.2561;-1.9353,-.5693,.5269;1.8004,-1.1756,-.5811;1.309,2.1414,-.9043;1.9136,2.6575,-1.4465;-.8504,2.5795,.9486;-.1158,2.6399,.3172;.8298,1.5449,-1.5227;-.5395,1.9095,1.5925;-1.6758,-1.2446,1.2075;-2.4895,-1.4777,1.666;-2.217,.6726,-.5641;-1.8266,1.4075,-.046;1.4185,-1.7047,-1.3042;.7875,-2.3128,-.859;-.063,.2631,-2.2992;-.0494,.2477,-3.2612;.468,-.5215,-1.9983;-.3882,-3.303,-.0109;-.8972,-2.596,.4429;-.9786,-3.6238,-.6992;.0887,.4911,2.5475;.893,.3482,2.0157;-.5427,-.1607,2.19; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211488/Gau-34778.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211488/" 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 CONF91 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 R30 R31 1 1 1 1 2 4 4 5 5 6 7 7 7 9 9 9 11 12 13 13 13 15 17 17 18 19 19 22 22 25 25 2 3 6 26 7 15 19 13 15 17 8 10 11 10 12 16 19 25 14 23 27 16 18 21 22 20 21 23 24 26 27 0.982 0.9624 1.8939 1.8582 1.7652 0.9756 1.8328 0.9933 1.6769 0.974 0.9622 1.9418 0.9839 0.9705 0.9799 1.8209 1.7444 1.8217 0.9626 1.7369 1.8505 0.9803 0.9829 1.6689 1.7556 0.9622 0.994 0.9823 0.9619 0.9747 0.9753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 6 2 2 2 8 8 10 10 10 12 7 5 5 5 14 14 23 4 4 5 6 6 18 4 4 4 11 11 20 18 18 23 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 6 26 6 26 26 8 10 11 10 11 11 12 16 16 9 14 23 27 23 27 27 5 16 16 18 21 21 11 20 21 20 21 21 23 24 24 26 27 27 105.5299 96.08 99.0429 118.7293 117.9719 113.8792 117.8514 94.9814 98.4215 132.6785 106.0801 101.1653 103.295 95.1942 95.0991 161.5562 105.6727 110.1485 97.2131 113.589 113.985 114.5198 102.4278 103.6754 98.305 104.568 98.4529 105.1554 93.8785 125.6343 111.2962 116.7185 99.8929 106.4009 99.4503 104.6806 104.6293 96.4698 96.0225 103.6683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 15 13 1 7 9 9 17 17 13 1 13 1 15 13 1 7 9 9 17 17 13 1 13 2 4 5 6 11 12 16 18 21 23 26 27 2 4 5 6 11 12 16 18 21 23 26 27 7 19 15 17 19 25 15 22 19 22 25 25 7 19 15 17 19 25 15 22 19 22 25 25 5 10 1 4 6 2 6 4 2 1 4 6 5 10 1 4 6 2 6 4 2 1 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.8423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.2461 174.0115 166.6732 170.2161 173.1988 170.18 176.7688 171.9851 174.8127 169.0066 173.0487 182.9732 174.2364 182.9911 177.1506 171.1843 186.8238 177.9351 182.2169 181.8358 181.3828 181.4305 171.7495 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 3 3 6 6 6 26 26 26 2 2 3 3 26 26 2 2 3 3 6 6 2 2 2 8 8 8 10 10 10 10 10 12 12 10 10 16 16 14 14 23 23 27 27 5 5 14 14 27 27 5 5 14 14 23 23 5 5 5 16 16 16 2 8 11 12 16 6 6 6 18 18 18 6 6 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 7 7 7 9 9 17 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 15 15 15 15 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 19 19 19 19 19 19 10 10 10 10 10 19 19 19 19 19 19 22 22 22 22 8 10 11 8 10 11 8 10 11 18 21 18 21 18 21 12 27 12 27 12 27 4 20 21 4 20 21 4 20 21 4 5 4 5 26 27 26 27 4 16 4 16 4 16 18 24 18 24 18 24 12 26 12 26 12 26 11 20 21 11 20 21 9 9 9 7 7 4 11 20 4 11 20 23 24 23 24 25.1725 -120.9129 137.5638 -97.0861 116.8285 15.3052 148.7365 2.651 -98.8723 -128.4014 -22.7756 121.3699 -133.0044 -27.6491 77.9767 3.1235 99.4058 115.7052 -148.0125 -96.0207 0.2616 93.6545 -132.0003 -18.0322 -144.9703 -10.6251 103.343 -1.5601 132.7852 -113.2468 6.4592 109.8408 -97.0324 6.3492 -2.5512 -106.6153 92.8275 -11.2366 -150.3366 104.2668 -24.7954 -130.1919 93.02 -12.3766 52.2021 -55.0966 171.225 63.9263 -54.9184 -162.2171 10.8087 -85.8951 -99.0481 164.2481 125.0155 28.3116 -99.7408 134.1172 1.0032 0.0455 -126.0965 100.7895 -45.3338 178.7558 54.2825 46.2064 -50.2925 -77.3335 18.6935 139.8921 29.4634 125.4905 -113.311 54.3488 161.9643 -47.8328 59.7827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 614.5284591551 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= 2.30D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 26 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00146 0.00225 0.00333 0.00344 0.00456 0.00544 0.00591 0.00663 0.00774 0.00912 0.01090 0.01198 0.01643 0.01725 0.01875 0.02299 0.02535 0.02920 0.03324 0.03502 0.03618 0.03773 0.03946 0.04077 0.04313 0.04383 0.04541 0.04584 0.04761 0.04842 0.05020 0.05138 0.05243 0.05407 0.05505 0.05594 0.05670 0.05874 0.05926 0.06056 0.06203 0.06336 0.06399 0.06575 0.06634 0.06918 0.07191 0.07233 0.07512 0.07598 0.07689 0.08141 0.08203 0.09499 0.09975 0.12089 0.38007 0.40338 0.41543 0.45691 0.46925 0.48001 0.48451 0.49103 0.49653 0.50031 0.50499 0.52077 0.53752 0.54939 0.54984 0.55005 0.55055 0.61916 -6.76337181e-08 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 R30 R31 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1.85755 1.82384 3.47911 3.47798 3.40024 1.85044 3.44876 1.87152 3.28466 1.84969 1.82355 3.52791 1.85910 1.84526 1.85383 3.48997 3.37595 3.50078 1.82414 3.32893 3.49882 1.85467 1.85603 3.26615 3.40147 1.82334 1.87273 1.85974 1.82380 1.84895 1.84863 1.85247 1.73745 1.80073 2.08801 2.10211 1.82700 2.10069 1.58670 1.74639 2.25641 1.85831 1.84340 1.81188 1.62449 1.65760 2.88428 1.85239 1.92810 1.69763 2.02981 2.04480 1.88035 1.82156 1.81413 1.71582 1.83999 1.72015 1.85099 1.59128 2.16648 1.91841 2.11770 1.76405 1.86086 1.74919 1.91380 1.83594 1.63105 1.69617 1.82972 2.90275 3.00162 3.00210 2.96109 2.93080 3.02375 2.96356 3.08471 2.97768 3.00276 3.00027 3.08956 3.20983 3.06807 3.18653 3.04771 2.95448 3.27673 3.10411 3.14741 3.19487 3.12963 3.23580 2.98949 0.33806 -2.09459 2.34561 -1.84670 2.00383 0.16084 2.59719 0.16453 -1.67846 -2.22344 -0.35233 2.08245 -2.32962 -0.38723 1.48388 -0.01179 1.67693 2.02402 -2.57044 -1.80361 -0.11489 1.66536 -2.30059 -0.25217 -2.42893 -0.11170 1.93673 0.07288 2.39011 -1.84465 0.15154 1.99078 -1.66161 0.17764 -0.00221 -1.83507 1.62314 -0.20973 -2.64889 1.78678 -0.37977 -2.22728 1.53823 -0.30928 0.87895 -1.09732 3.02009 1.04381 -0.93222 -2.90849 0.23916 -1.39990 -1.69668 2.94744 2.21526 0.57620 -1.83901 2.18659 -0.07255 -0.08290 -2.34048 1.68356 -1.02975 2.95367 0.72799 0.95949 -0.71410 -1.30011 0.32282 2.54472 0.58013 2.20306 -1.85822 0.96490 2.88166 -0.83425 1.08251 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 -0.00000 0.00000 0.00001 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 -0.00000 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 0.00000 0.00000 -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 0.00000 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00004 0.00011 0.00008 0.00002 -0.00024 -0.00006 0.00013 0.00002 0.00004 0.00010 0.00016 0.00014 0.00023 -0.00019 0.00012 0.00007 -0.00012 -0.00015 -0.00005 -0.00015 0.00011 0.00014 0.00019 0.00004 0.00010 -0.00007 0.00008 -0.00015 0.00044 -0.00007 0.00003 0.00020 -0.00031 -0.00021 0.00048 -0.00003 0.00007 -0.00001 0.00010 -0.00029 -0.00019 0.00011 0.00021 0.00020 0.00030 0.00029 0.00039 -0.00018 -0.00007 0.00031 0.00030 0.00028 -0.00024 -0.00025 -0.00028 0.00005 0.00004 0.00002 0.00018 0.00030 0.00018 0.00030 -0.00055 -0.00058 -0.00018 -0.00021 -0.00020 -0.00014 -0.00010 -0.00005 -0.00030 -0.00025 -0.00032 -0.00069 -0.00007 -0.00044 -0.00016 -0.00053 0.00025 0.00015 0.00023 0.00012 0.00031 0.00020 -0.00001 0.00018 0.00020 -0.00023 -0.00004 -0.00002 0.00006 -0.00007 -0.00018 0.00023 0.00014 -0.00038 -0.00016 -0.00029 -0.00042 -0.00019 -0.00033 0.00027 0.00045 0.00051 0.00069 0.00002 0.00001 0.00020 0.00008 -0.00009 0.00000 0.00005 -0.00001 0.00004 -0.00000 0.00001 -0.00017 0.00000 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0.00010 0.00007 -0.00005 -0.00005 -0.00001 -0.00001 -0.00004 -0.00004 0.00007 -0.00004 0.00008 -0.00003 0.00008 -0.00003 -0.00007 -0.00025 -0.00016 -0.00034 -0.00016 -0.00034 -0.00007 0.00004 0.00003 -0.00001 0.00009 0.00008 0.00053 0.00063 0.00042 -0.00052 -0.00045 0.00001 -0.00005 -0.00010 -0.00000 -0.00007 -0.00011 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00013 0.00016 0.00008 0.00001 -0.00006 0.00001 -0.00005 0.00000 0.00001 0.00021 0.00002 0.00001 -0.00001 -0.00011 0.00009 0.00019 -0.00000 0.00014 0.00022 0.00003 0.00002 0.00004 -0.00009 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00048 -0.00001 0.00001 0.00006 -0.00039 -0.00042 0.00027 -0.00041 0.00049 -0.00006 -0.00006 0.00004 0.00045 -0.00009 -0.00066 0.00012 0.00002 -0.00009 0.00001 0.00011 -0.00018 0.00021 -0.00004 -0.00016 0.00004 -0.00037 0.00016 0.00006 0.00006 -0.00001 -0.00030 0.00027 -0.00002 -0.00008 0.00042 0.00007 0.00026 0.00008 0.00003 -0.00003 0.00001 -0.00002 0.00012 0.00018 0.00025 0.00019 0.00024 0.00009 -0.00014 -0.00019 0.00013 0.00014 -0.00019 0.00002 -0.00012 0.00012 0.00020 0.00033 0.00001 0.00008 -0.00021 0.00035 -0.00001 0.00061 -0.00007 -0.00004 0.00037 -0.00031 -0.00027 0.00071 0.00003 0.00006 0.00026 0.00033 -0.00005 0.00002 0.00034 0.00041 0.00018 0.00026 0.00009 0.00017 -0.00022 -0.00014 0.00020 0.00014 0.00020 -0.00055 -0.00062 -0.00056 -0.00002 -0.00009 -0.00003 0.00027 0.00049 0.00021 0.00042 -0.00050 -0.00056 -0.00008 -0.00015 -0.00025 -0.00019 -0.00011 -0.00006 -0.00034 -0.00029 -0.00025 -0.00074 0.00001 -0.00048 -0.00007 -0.00055 0.00018 -0.00011 0.00007 -0.00022 0.00015 -0.00014 -0.00008 0.00022 0.00022 -0.00024 0.00006 0.00006 0.00059 0.00055 0.00024 -0.00028 -0.00031 -0.00037 -0.00021 -0.00039 -0.00042 -0.00026 -0.00044 0.00023 0.00044 0.00051 0.00072 1.85757 1.82385 3.47924 3.47814 3.40032 1.85045 3.44870 1.87153 3.28462 1.84970 1.82356 3.52812 1.85912 1.84527 1.85382 3.48986 3.37604 3.50097 1.82413 3.32908 3.49904 1.85470 1.85605 3.26619 3.40137 1.82335 1.87274 1.85974 1.82380 1.84896 1.84862 1.85245 1.73794 1.80072 2.08801 2.10217 1.82661 2.10027 1.58697 1.74598 2.25690 1.85825 1.84334 1.81192 1.62494 1.65751 2.88362 1.85251 1.92813 1.69754 2.02982 2.04491 1.88017 1.82177 1.81409 1.71565 1.84003 1.71979 1.85115 1.59134 2.16654 1.91840 2.11740 1.76432 1.86084 1.74911 1.91422 1.83601 1.63131 1.69625 1.82975 2.90272 3.00162 3.00208 2.96121 2.93098 3.02400 2.96376 3.08495 2.97777 3.00262 3.00008 3.08969 3.20996 3.06788 3.18655 3.04759 2.95460 3.27693 3.10444 3.14742 3.19494 3.12942 3.23615 2.98948 0.33867 -2.09466 2.34557 -1.84633 2.00352 0.16057 2.59790 0.16456 -1.67839 -2.22318 -0.35200 2.08241 -2.32960 -0.38689 1.48429 -0.01161 1.67719 2.02412 -2.57027 -1.80382 -0.11503 1.66556 -2.30045 -0.25197 -2.42948 -0.11231 1.93617 0.07286 2.39003 -1.84467 0.15180 1.99127 -1.66140 0.17806 -0.00271 -1.83564 1.62306 -0.20987 -2.64914 1.78659 -0.37988 -2.22734 1.53789 -0.30957 0.87870 -1.09806 3.02009 1.04334 -0.93229 -2.90905 0.23935 -1.40000 -1.69661 2.94722 2.21541 0.57605 -1.83909 2.18681 -0.07233 -0.08314 -2.34042 1.68362 -1.02916 2.95423 0.72823 0.95921 -0.71441 -1.30049 0.32261 2.54433 0.57971 2.20280 -1.85866 0.96513 2.88210 -0.83374 1.08322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001618 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.381191e-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 R30 R31 1 1 1 1 2 4 4 5 5 6 7 7 7 9 9 9 11 12 13 13 13 15 17 17 18 19 19 22 22 25 25 2 3 6 26 7 15 19 13 15 17 8 10 11 10 12 16 19 25 14 23 27 16 18 21 22 20 21 23 24 26 27 0.983 0.9651 1.8411 1.8405 1.7993 0.9792 1.825 0.9904 1.7382 0.9788 0.965 1.8669 0.9838 0.9765 0.981 1.8468 1.7865 1.8525 0.9653 1.7616 1.8515 0.9815 0.9822 1.7284 1.8 0.9649 0.991 0.9841 0.9651 0.9784 0.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 6 2 2 2 8 8 10 10 10 12 7 5 5 5 14 14 23 4 4 5 6 6 18 4 4 4 11 11 20 18 18 23 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 6 26 6 26 26 8 10 11 10 11 11 12 16 16 9 14 23 27 23 27 27 5 16 16 18 21 21 11 20 21 20 21 21 23 24 24 26 27 27 106.1386 99.5486 103.174 119.6339 120.442 104.6796 120.3608 90.9114 100.0605 129.2825 106.4732 105.619 103.8131 93.0765 94.9733 165.2571 106.1342 110.4722 97.267 116.2993 117.1584 107.7359 104.3677 103.9417 98.3091 105.4235 98.5576 106.0538 91.1737 124.1304 109.917 121.3352 101.0726 106.6194 100.221 109.6527 105.1916 93.4523 97.1836 104.8353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 15 13 1 7 9 9 17 17 13 1 13 1 15 13 1 7 9 9 17 17 13 1 2 4 5 6 11 12 16 18 21 23 26 27 2 4 5 6 11 12 16 18 21 23 26 7 19 15 17 19 25 15 22 19 22 25 25 7 19 15 17 19 25 15 22 19 22 25 5 10 1 4 6 2 6 4 2 1 4 6 5 10 1 4 6 2 6 4 2 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.3152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.9799 172.0079 169.6579 167.9223 173.2479 169.7997 176.7406 170.6086 172.0455 171.9025 177.0187 183.9095 175.7874 182.5748 174.6209 169.279 187.7429 177.8524 180.3333 183.0523 179.3147 185.3978 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3 3 3 6 6 6 26 26 26 2 2 3 3 26 26 2 2 3 3 6 6 2 2 2 8 8 8 10 10 10 10 10 12 12 10 10 16 16 14 14 23 23 27 27 5 5 14 14 27 27 5 5 14 14 23 23 5 5 5 16 16 16 2 8 11 12 16 6 6 6 18 18 18 6 6 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 7 7 7 9 9 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 15 15 15 15 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 19 19 19 19 19 19 10 10 10 10 10 19 19 19 19 19 19 22 22 22 8 10 11 8 10 11 8 10 11 18 21 18 21 18 21 12 27 12 27 12 27 4 20 21 4 20 21 4 20 21 4 5 4 5 26 27 26 27 4 16 4 16 4 16 18 24 18 24 18 24 12 26 12 26 12 26 11 20 21 11 20 21 9 9 9 7 7 4 11 20 4 11 20 23 24 23 19.3697 -120.0113 134.3933 -105.8082 114.8108 9.2154 148.8079 9.427 -96.1684 -127.3937 -20.1869 119.3159 -133.4773 -22.1867 85.0201 -0.6754 96.081 115.968 -147.2755 -103.3391 -6.5826 95.4179 -131.8141 -14.4481 -139.1676 -6.3997 110.9664 4.1756 136.9435 -105.6905 8.6823 114.0634 -95.2032 10.1778 -0.1264 -105.1419 92.9991 -12.0164 -151.7704 102.3751 -21.7592 -127.6137 88.1341 -17.7203 50.3602 -62.8718 173.0382 59.8061 -53.4122 -166.6443 13.703 -80.2082 -97.2128 168.8759 126.925 33.0137 -105.3677 125.2825 -4.157 -4.7497 -134.0995 96.461 -59.0006 169.2331 41.7105 54.975 -40.9149 -74.491 18.4962 145.8019 33.2388 126.2261 -106.4682 55.2847 165.1069 -47.7991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263509266 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:2.2099,.1363,.722;1.9988,.9122,.1583;3.1273,.2532,.9883;-1.5514,.4992,-1.2561;-1.9353,-.5693,.5269;1.8004,-1.1756,-.5811;1.309,2.1414,-.9043;1.9136,2.6575,-1.4465;-.8504,2.5795,.9486;-.1158,2.6399,.3172;.8298,1.5449,-1.5227;-.5395,1.9095,1.5925;-1.6758,-1.2446,1.2075;-2.4895,-1.4777,1.666;-2.217,.6726,-.5641;-1.8266,1.4075,-.046;1.4185,-1.7047,-1.3042;.7875,-2.3128,-.859;-.063,.2631,-2.2992;-.0494,.2476,-3.2612;.468,-.5215,-1.9983;-.3882,-3.3031,-.0109;-.8972,-2.596,.4429;-.9786,-3.6238,-.6992;.0887,.4911,2.5475;.893,.3482,2.0157;-.5427,-.1607,2.19; 0.000000 0.981965 0.000000 0.962377 1.548053 0.000000 4.265173 3.843823 5.194955 0.000000 4.209371 4.219956 5.149692 2.113797 0.000000 1.893869 2.223724 2.503013 3.807278 3.943490 0.000000 2.734370 1.765201 3.233102 3.317058 4.463450 3.368795 0.000000 3.338625 2.372508 3.630627 4.086661 5.396386 3.931190 0.962212 0.000000 3.922478 3.394444 4.608105 3.111206 3.357088 4.844330 2.878879 3.658178 0.000000 3.441046 2.735301 4.082155 3.019753 3.695114 4.363164 1.941819 2.688807 0.970490 0.000000 2.987849 2.143042 3.640274 2.614333 4.039393 3.038063 0.983867 1.555080 3.162372 2.340631 0.000000 3.385462 3.081333 4.068617 3.335706 3.037766 4.440453 3.115250 3.976569 0.979882 1.529508 3.422327 0.000000 4.152265 4.388078 5.035983 3.020847 0.993265 3.909988 4.983391 5.929083 3.920748 4.279695 4.638247 3.374538 0.000000 5.057718 5.303724 5.916379 3.650586 1.558796 4.852242 5.842382 6.795219 4.434226 4.940493 5.506516 3.909039 0.962639 0.000000 4.641024 4.283958 5.580955 0.975623 1.676935 4.422205 3.834855 4.666938 2.791470 3.010349 3.311001 2.999119 2.665958 3.109938 0.000000 4.301077 3.862762 5.190674 1.537873 2.061066 4.484909 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0.5804107 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= 315 314 314 314 315 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= 2.52D-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 -1.91232461e-01 -2.45513653e+00 -7.77324457e-01 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 -0.001552829 -0.002247612 0.000434279 -0.000614480 0.001906762 -0.001313934 0.002794456 -0.000138656 0.001065581 0.002146182 -0.000373131 -0.002506244 -0.000197642 0.000141084 -0.000123793 0.001430611 0.002070533 0.002604446 -0.001711282 0.000836667 0.002898443 0.001797377 0.001750506 -0.001156773 -0.002598958 0.001640472 0.000521323 0.003244354 0.000249515 -0.002851293 -0.000995486 -0.000831049 -0.001415234 0.000582674 -0.001270940 0.002007941 0.001619899 -0.000323089 0.001099161 -0.002200378 -0.001020407 0.001581568 -0.002557890 -0.000066073 -0.000406376 0.000434049 0.001897449 0.000894379 0.001297748 -0.001199568 -0.001778474 -0.000485732 -0.001176132 0.000911295 -0.001515464 0.000762990 0.001240861 -0.000391564 0.000100796 -0.002728766 0.000123810 -0.000271661 -0.000399030 0.002515215 -0.001624203 0.000481606 -0.001441505 0.002169510 0.001349387 -0.001973140 -0.002002114 -0.002244429 -0.000534767 0.001734332 0.002532933 0.003082021 -0.000416013 -0.001758833 -0.002297279 -0.002299969 -0.000940024 0.003244354 0.001624059 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330170434282 -688.330170839550 -0.000000405268 -688.330170838889 0.000000000661 -688.330170844606 -0.000000005717 -688.330170844698 -0.000000000091 -688.330170845 5 6.859634252618e+02 -2.849359090099e+03 8.640507169022e+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) PT8849.700S Sat Oct 1 10:19:09 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 -0.735860 0.411888 0.337498 0.387389 0.433268 0.348941 -0.752038 0.353129 -0.755721 0.359248 0.405563 0.392189 -0.774103 0.334100 -0.769610 0.384025 -0.757791 0.421844 -0.780146 0.346945 0.421876 -0.751768 0.430340 0.314565 -0.762945 0.375911 0.381264 -0.00000 -19.13182 -19.13118 -19.12907 -19.12905 -19.12224 -19.11398 -19.11317 -19.11227 -19.11157 -1.03044 -1.02273 -1.01825 -1.01417 -1.00984 -1.00369 -0.99861 -0.99348 -0.98780 -0.55211 -0.53890 -0.53788 -0.53330 -0.53150 -0.52436 -0.52196 -0.52101 -0.51977 -0.44044 -0.42582 -0.41949 -0.41755 -0.39754 -0.39116 -0.38640 -0.38464 -0.36838 -0.33394 -0.32948 -0.32755 -0.32560 -0.32256 -0.31831 -0.31607 -0.31518 -0.31042 0.00453 0.03796 0.05034 0.05330 0.07477 0.08355 0.09298 0.10234 0.10521 0.12138 0.12362 0.13366 0.13761 0.14278 0.14916 0.15075 0.15382 0.16857 0.18071 0.18407 0.18674 0.19738 0.20136 0.20351 0.21760 0.22383 0.22781 0.23227 0.23930 0.24616 0.24876 0.25620 0.26046 0.26286 0.26491 0.27212 0.27407 0.28120 0.28623 0.28948 0.29156 0.29649 0.30350 0.31803 0.32989 0.34484 0.36971 0.44432 0.44974 0.45667 0.46522 0.46986 0.49783 0.50499 0.51374 0.52936 0.53416 0.54265 0.55761 0.56404 0.57331 0.57690 0.58727 0.59355 0.61291 0.62077 0.62951 0.64379 0.65338 0.66563 0.67599 0.68691 0.92718 0.93426 0.95917 0.96851 0.97407 0.99261 1.00284 1.00592 1.02111 1.02423 1.03733 1.04441 1.05021 1.05947 1.06346 1.07236 1.07708 1.08083 1.08587 1.09654 1.10248 1.11254 1.12032 1.12415 1.13537 1.14035 1.16689 1.19557 1.23914 1.25407 1.27002 1.27644 1.28563 1.29129 1.30839 1.32990 1.33266 1.34710 1.35774 1.37052 1.37744 1.39232 1.40297 1.41266 1.42328 1.44963 1.45176 1.46703 1.47431 1.49632 1.49766 1.52493 1.53576 1.54967 1.56656 1.56918 1.59827 1.60870 1.63234 1.64500 1.68295 1.70033 1.71222 1.72106 1.73006 1.74606 1.75864 1.78253 1.79526 1.82100 1.82489 1.84708 2.02470 2.03465 2.04272 2.04692 2.05533 2.21068 2.24430 2.26121 2.27326 2.30784 2.31387 2.34476 2.36710 2.36865 2.37587 2.41674 2.43908 2.46467 2.55192 2.55982 2.57200 2.57601 2.60703 2.67469 2.69075 2.69813 2.70840 2.71349 2.73236 2.74994 2.77404 2.79088 2.80890 2.81494 2.82822 2.87446 3.06278 3.07554 3.08582 3.09028 3.09398 3.10515 3.10606 3.12037 3.12598 3.13777 3.14382 3.15290 3.15860 3.17400 3.17994 3.18875 3.19899 3.21609 3.28260 3.29538 3.31252 3.31923 3.33251 3.34778 3.35190 3.35257 3.40045 3.68348 3.69832 3.70797 3.71345 3.71808 3.72519 3.74743 3.75525 3.79803 3.89805 3.90820 3.91792 3.92291 3.93533 3.94057 3.94329 3.94903 3.96144 5.00374 5.01701 5.02144 5.03210 5.04222 5.04652 5.05494 5.06048 5.08638 5.34648 5.37842 5.41358 5.41742 5.43447 5.46635 5.48112 5.50717 5.51627 5.64935 5.65502 5.66251 5.67544 5.67992 5.71253 5.73856 5.74863 5.76731 49.87993 49.90467 49.91641 49.92035 49.92163 49.92848 49.93340 49.95240 49.97541 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 -0.724622 0.395211 0.342669 0.392730 0.417976 0.367301 -0.743194 0.359616 -0.769959 0.375145 0.392549 0.387059 -0.755635 0.336286 -0.772509 0.376284 -0.772194 0.415411 -0.765169 0.352915 0.406759 -0.747676 0.419445 0.317307 -0.780542 0.385446 0.391392 -0.00000 2.02427627e-01 -2.44179774e+00 -8.89735253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5145 -6.2064 -2.2615 6.6256 -57.3687 -62.3231 -61.6798 -25.7724 12.6217 1.0287 3.0885 -1.8659 -1.2226 -25.7724 12.6217 1.0287 0.3502 -5.5693 15.8991 -6.0833 -32.8175 -29.6551 7.4670 -59.0089 -26.6316 -3.3935 -1108.9668 -879.6714 -637.2885 -174.0754 132.9708 -188.3633 10.9599 42.9137 -2.6159 -320.1273 -296.5766 -245.4959 10.0187 26.6244 -36.6091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3301708 9.66E-9 1.096E-5 6.995853,-6.998702,0.002849,18.9941927,-1.8703733,-6.8237923 C01 [X(H18O9)] 1.0900976 -0.10728 -2.3654091 0.000009928 -0.000000720 0.000007797 -0.000009542 0.000015746 -0.000002270 -0.000000807 0.000017649 -0.000006256 -0.000003716 0.000000636 0.000001883 0.000002742 -0.000020221 0.000010171 -0.000006523 -0.000008140 -0.000010397 -0.000014734 0.000010313 0.000013029 -0.000001343 -0.000008945 -0.000012160 0.000021400 -0.000031477 0.000021023 -0.000009335 0.000026926 -0.000027642 0.000000831 0.000007604 -0.000000857 -0.000025763 0.000013457 -0.000013628 -0.000015568 0.000014534 0.000004165 0.000009152 -0.000003536 0.000002000 0.000006079 -0.000006555 0.000002359 -0.000009045 -0.000007064 -0.000003502 0.000001245 0.000011987 0.000000825 -0.000002261 0.000001632 0.000008959 0.000003969 -0.000006214 -0.000004178 -0.000001044 -0.000001251 0.000002003 0.000001198 -0.000014865 0.000004433 0.000002169 -0.000000977 -0.000000985 0.000023980 -0.000003192 -0.000005475 0.000009151 -0.000004115 0.000010845 0.000009502 0.000005709 -0.000013947 -0.000005027 -0.000009903 0.000013579 0.000003363 0.000000980 -0.000001776 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:2.2528,.2262,.6902;2.0399,1.0089,.135;3.1739,.3304,.9589;-1.4949,.5419,-1.2875;-2.0232,-.5787,.5263;1.7933,-1.1153,-.484;1.2675,2.2223,-.946;1.81,2.83,-1.4633;-.7466,2.5531,1.003;-.0222,2.5999,.3499;.8278,1.6231,-1.5906;-.461,1.8454,1.6193;-1.8103,-1.2668,1.206;-2.6391,-1.459,1.6619;-2.1721,.7316,-.6061;-1.766,1.4383,-.0595;1.4411,-1.6871,-1.1961;.8073,-2.2938,-.7546;-.0416,.2628,-2.3555;-.0845,.1709,-3.3151;.4807,-.5097,-2.0199;-.423,-3.3293,.0541;-.9937,-2.6378,.4599;-.9767,-3.7554,-.6117;.1162,.3282,2.512;.9089,.2259,1.9477;-.5405,-.292,2.1363; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF91 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:2.2528,.2262,.6902;2.0399,1.0089,.135;3.1739,.3304,.9589;-1.4949,.5419,-1.2875;-2.0232,-.5787,.5263;1.7933,-1.1153,-.484;1.2675,2.2223,-.946;1.81,2.83,-1.4633;-.7466,2.5531,1.003;-.0222,2.5999,.3499;.8278,1.6231,-1.5906;-.461,1.8454,1.6193;-1.8103,-1.2668,1.206;-2.6391,-1.459,1.6619;-2.1721,.7316,-.6061;-1.766,1.4383,-.0595;1.4411,-1.6871,-1.1961;.8073,-2.2938,-.7546;-.0416,.2628,-2.3555;-.0845,.1709,-3.3151;.4807,-.5097,-2.0199;-.423,-3.3293,.0541;-.9937,-2.6378,.4599;-.9767,-3.7554,-.6117;.1162,.3282,2.512;.9089,.2259,1.9477;-.5405,-.292,2.1363; Optimization 9Agua-solo CONF91 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/CONF91/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 R30 R31 1 1 1 1 2 4 4 5 5 6 7 7 7 9 9 9 11 12 13 13 13 15 17 17 18 19 19 22 22 25 25 2 3 6 26 7 15 19 13 15 17 8 10 11 10 12 16 19 25 14 23 27 16 18 21 22 20 21 23 24 26 27 0.983 0.9651 1.8411 1.8405 1.7993 0.9792 1.825 0.9904 1.7382 0.9788 0.965 1.8669 0.9838 0.9765 0.981 1.8468 1.7865 1.8525 0.9653 1.7616 1.8515 0.9815 0.9822 1.7284 1.8 0.9649 0.991 0.9841 0.9651 0.9784 0.9783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 6 2 2 2 8 8 10 10 10 12 7 5 5 5 14 14 23 4 4 5 6 6 18 4 4 4 11 11 20 18 18 23 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 10 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 6 26 6 26 26 8 10 11 10 11 11 12 16 16 9 14 23 27 23 27 27 5 16 16 18 21 21 11 20 21 20 21 21 23 24 24 26 27 27 106.1386 99.5486 103.174 119.6339 120.442 104.6796 120.3608 90.9114 100.0605 129.2825 106.4732 105.619 103.8131 93.0765 94.9733 165.2571 106.1342 110.4722 97.267 116.2993 117.1584 107.7359 104.3677 103.9417 98.3091 105.4235 98.5576 106.0538 91.1737 124.1304 109.917 121.3352 101.0726 106.6194 100.221 109.6527 105.1916 93.4523 97.1836 104.8353 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 15 13 1 7 9 9 17 17 13 1 13 1 15 13 1 7 9 9 17 17 13 1 13 2 4 5 6 11 12 16 18 21 23 26 27 2 4 5 6 11 12 16 18 21 23 26 27 7 19 15 17 19 25 15 22 19 22 25 25 7 19 15 17 19 25 15 22 19 22 25 25 5 10 1 4 6 2 6 4 2 1 4 6 5 10 1 4 6 2 6 4 2 1 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.3152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9799 172.0079 169.6579 167.9223 173.2479 169.7997 176.7406 170.6086 172.0455 171.9025 177.0187 183.9095 175.7874 182.5748 174.6209 169.279 187.7429 177.8524 180.3333 183.0523 179.3147 185.3978 171.285 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 3 3 6 6 6 26 26 26 2 2 3 3 26 26 2 2 3 3 6 6 2 2 2 8 8 8 10 10 10 10 10 12 12 10 10 16 16 14 14 23 23 27 27 5 5 14 14 27 27 5 5 14 14 23 23 5 5 5 16 16 16 2 8 11 12 16 6 6 6 18 18 18 6 6 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 7 7 7 9 9 17 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 15 15 15 15 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 19 19 19 19 19 19 10 10 10 10 10 19 19 19 19 19 19 22 22 22 22 8 10 11 8 10 11 8 10 11 18 21 18 21 18 21 12 27 12 27 12 27 4 20 21 4 20 21 4 20 21 4 5 4 5 26 27 26 27 4 16 4 16 4 16 18 24 18 24 18 24 12 26 12 26 12 26 11 20 21 11 20 21 9 9 9 7 7 4 11 20 4 11 20 23 24 23 24 19.3697 -120.0113 134.3933 -105.8082 114.8108 9.2154 148.8079 9.427 -96.1684 -127.3937 -20.1869 119.3159 -133.4773 -22.1867 85.0201 -0.6754 96.081 115.968 -147.2755 -103.3391 -6.5826 95.4179 -131.8141 -14.4481 -139.1676 -6.3997 110.9664 4.1756 136.9435 -105.6905 8.6823 114.0634 -95.2032 10.1778 -0.1264 -105.1419 92.9991 -12.0164 -151.7704 102.3751 -21.7592 -127.6137 88.1341 -17.7203 50.3602 -62.8718 173.0382 59.8061 -53.4122 -166.6443 13.703 -80.2082 -97.2128 168.8759 126.925 33.0137 -105.3677 125.2825 -4.157 -4.7497 -134.0995 96.461 -59.0006 169.2331 41.7105 54.975 -40.9149 -74.491 18.4962 145.8019 33.2388 126.2261 -106.4682 55.2847 165.1069 -47.7991 62.0231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00038 0.00084 0.00089 0.00113 0.00143 0.00169 0.00193 0.00221 0.00255 0.00316 0.00346 0.00367 0.00416 0.00431 0.00487 0.00500 0.00521 0.00581 0.00614 0.00644 0.00744 0.00805 0.00839 0.00861 0.00890 0.00926 0.00979 0.01042 0.01058 0.01092 0.01151 0.01188 0.01202 0.01256 0.01287 0.01335 0.01348 0.01407 0.01452 0.01489 0.01522 0.01583 0.01678 0.01701 0.01776 0.01931 0.02039 0.03868 0.04121 0.04214 0.04305 0.04563 0.04632 0.04725 0.05381 0.06326 0.32052 0.34475 0.35927 0.41047 0.42144 0.43143 0.43661 0.44275 0.44751 0.45350 0.45549 0.47135 0.47792 0.52659 0.52686 0.52697 0.52833 0.52872 Angle between quadratic step and forces= 71.19 degrees. 1 2 3 0.00153659 0.00000236 0.00000000 0.00000528 0.00000104 0.00000104 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 R30 R31 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1.85755 1.82384 3.47911 3.47798 3.40024 1.85044 3.44876 1.87152 3.28466 1.84969 1.82355 3.52791 1.85910 1.84526 1.85383 3.48997 3.37595 3.50078 1.82414 3.32893 3.49882 1.85467 1.85603 3.26615 3.40147 1.82334 1.87273 1.85974 1.82380 1.84895 1.84863 1.85247 1.73745 1.80073 2.08801 2.10211 1.82700 2.10069 1.58670 1.74639 2.25641 1.85831 1.84340 1.81188 1.62449 1.65760 2.88428 1.85239 1.92810 1.69763 2.02981 2.04480 1.88035 1.82156 1.81413 1.71582 1.83999 1.72015 1.85099 1.59128 2.16648 1.91841 2.11770 1.76405 1.86086 1.74919 1.91380 1.83594 1.63105 1.69617 1.82972 2.90275 3.00162 3.00210 2.96109 2.93080 3.02375 2.96356 3.08471 2.97768 3.00276 3.00027 3.08956 3.20983 3.06807 3.18653 3.04771 2.95448 3.27673 3.10411 3.14741 3.19487 3.12963 3.23580 2.98949 0.33806 -2.09459 2.34561 -1.84670 2.00383 0.16084 2.59719 0.16453 -1.67846 -2.22344 -0.35233 2.08245 -2.32962 -0.38723 1.48388 -0.01179 1.67693 2.02402 -2.57044 -1.80361 -0.11489 1.66536 -2.30059 -0.25217 -2.42893 -0.11170 1.93673 0.07288 2.39011 -1.84465 0.15154 1.99078 -1.66161 0.17764 -0.00221 -1.83507 1.62314 -0.20973 -2.64889 1.78678 -0.37977 -2.22728 1.53823 -0.30928 0.87895 -1.09732 3.02009 1.04381 -0.93222 -2.90849 0.23916 -1.39990 -1.69668 2.94744 2.21526 0.57620 -1.83901 2.18659 -0.07255 -0.08290 -2.34048 1.68356 -1.02975 2.95367 0.72799 0.95949 -0.71410 -1.30011 0.32282 2.54472 0.58013 2.20306 -1.85822 0.96490 2.88166 -0.83425 1.08251 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 -0.00000 0.00000 0.00001 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 -0.00000 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 0.00000 0.00000 -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 0.00000 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00000 0.00041 0.00024 -0.00017 -0.00000 -0.00001 -0.00007 0.00032 -0.00005 0.00001 0.00054 0.00001 -0.00004 -0.00002 0.00039 0.00003 -0.00043 -0.00002 0.00042 -0.00027 -0.00003 0.00002 -0.00078 -0.00052 -0.00001 0.00005 -0.00006 -0.00001 -0.00005 -0.00000 -0.00011 0.00059 -0.00069 0.00143 0.00062 -0.00201 -0.00252 0.00072 -0.00103 0.00256 -0.00020 -0.00022 0.00023 0.00050 -0.00059 -0.00161 0.00012 0.00107 -0.00001 0.00100 0.00062 -0.00274 0.00037 -0.00005 0.00018 -0.00001 -0.00010 0.00122 0.00008 0.00006 -0.00041 -0.00045 0.00080 0.00004 -0.00030 0.00136 0.00005 0.00094 0.00017 0.00025 0.00124 0.00007 -0.00045 -0.00034 0.00049 0.00116 -0.00025 0.00072 -0.00013 0.00006 -0.00024 0.00106 0.00030 -0.00026 0.00037 0.00005 0.00028 -0.00032 0.00018 0.00057 -0.00029 -0.00029 0.00153 -0.00006 0.00311 0.00066 0.00077 0.00137 -0.00108 -0.00097 0.00332 0.00087 0.00098 0.00070 0.00190 -0.00010 0.00110 -0.00023 0.00097 -0.00070 -0.00052 -0.00150 -0.00132 -0.00059 -0.00041 0.00050 0.00035 0.00088 -0.00318 -0.00333 -0.00280 -0.00011 -0.00026 0.00027 0.00166 0.00206 0.00143 0.00183 -0.00042 -0.00081 0.00004 -0.00035 -0.00109 -0.00110 0.00130 0.00129 -0.00165 -0.00166 -0.00268 -0.00420 -0.00079 -0.00231 -0.00187 -0.00338 0.00080 -0.00024 0.00056 -0.00048 0.00144 0.00040 -0.00050 -0.00004 0.00036 -0.00027 0.00019 0.00060 0.00538 0.00641 0.00450 -0.00568 -0.00522 -0.00165 -0.00138 -0.00153 -0.00146 -0.00119 -0.00134 0.00315 0.00362 0.00276 0.00323 0.00006 -0.00000 0.00041 0.00024 -0.00017 -0.00000 -0.00001 -0.00007 0.00032 -0.00005 0.00001 0.00054 0.00001 -0.00004 -0.00002 0.00039 0.00003 -0.00043 -0.00002 0.00042 -0.00027 -0.00003 0.00002 -0.00078 -0.00052 -0.00001 0.00005 -0.00006 -0.00001 -0.00005 -0.00000 -0.00011 0.00059 -0.00069 0.00143 0.00062 -0.00201 -0.00252 0.00072 -0.00103 0.00257 -0.00021 -0.00022 0.00023 0.00050 -0.00059 -0.00161 0.00012 0.00107 -0.00001 0.00100 0.00062 -0.00274 0.00037 -0.00005 0.00018 -0.00001 -0.00010 0.00122 0.00008 0.00006 -0.00041 -0.00045 0.00080 0.00004 -0.00030 0.00136 0.00005 0.00094 0.00017 0.00025 0.00124 0.00007 -0.00045 -0.00034 0.00049 0.00116 -0.00025 0.00072 -0.00013 0.00005 -0.00024 0.00106 0.00030 -0.00026 0.00038 0.00005 0.00028 -0.00032 0.00018 0.00057 -0.00029 -0.00029 0.00154 -0.00006 0.00311 0.00066 0.00077 0.00137 -0.00108 -0.00097 0.00332 0.00087 0.00098 0.00070 0.00190 -0.00010 0.00110 -0.00023 0.00097 -0.00070 -0.00052 -0.00150 -0.00132 -0.00059 -0.00041 0.00050 0.00035 0.00088 -0.00318 -0.00333 -0.00280 -0.00011 -0.00026 0.00026 0.00167 0.00207 0.00143 0.00183 -0.00041 -0.00080 0.00004 -0.00035 -0.00109 -0.00110 0.00130 0.00129 -0.00165 -0.00166 -0.00268 -0.00420 -0.00079 -0.00231 -0.00186 -0.00338 0.00080 -0.00024 0.00056 -0.00048 0.00144 0.00040 -0.00050 -0.00004 0.00036 -0.00027 0.00019 0.00060 0.00538 0.00641 0.00449 -0.00568 -0.00522 -0.00165 -0.00138 -0.00153 -0.00146 -0.00119 -0.00135 0.00315 0.00362 0.00276 0.00323 1.85761 1.82384 3.47952 3.47822 3.40007 1.85044 3.44875 1.87144 3.28499 1.84964 1.82356 3.52845 1.85911 1.84522 1.85381 3.49036 3.37598 3.50035 1.82412 3.32936 3.49855 1.85464 1.85605 3.26537 3.40094 1.82333 1.87278 1.85968 1.82379 1.84890 1.84863 1.85236 1.73804 1.80004 2.08944 2.10273 1.82499 2.09817 1.58743 1.74535 2.25897 1.85810 1.84318 1.81211 1.62499 1.65701 2.88267 1.85251 1.92917 1.69762 2.03080 2.04542 1.87761 1.82193 1.81408 1.71600 1.83998 1.72006 1.85221 1.59136 2.16655 1.91800 2.11725 1.76485 1.86090 1.74889 1.91516 1.83599 1.63199 1.69635 1.82997 2.90399 3.00168 3.00166 2.96074 2.93129 3.02491 2.96331 3.08542 2.97756 3.00282 3.00002 3.09062 3.21012 3.06781 3.18691 3.04776 2.95476 3.27641 3.10429 3.14798 3.19458 3.12934 3.23734 2.98942 0.34117 -2.09393 2.34638 -1.84533 2.00275 0.15987 2.60051 0.16540 -1.67747 -2.22274 -0.35043 2.08235 -2.32852 -0.38746 1.48485 -0.01249 1.67641 2.02253 -2.57176 -1.80419 -0.11530 1.66586 -2.30024 -0.25129 -2.43211 -0.11503 1.93392 0.07277 2.38985 -1.84438 0.15320 1.99285 -1.66018 0.17947 -0.00262 -1.83588 1.62318 -0.21008 -2.64998 1.78568 -0.37847 -2.22599 1.53658 -0.31094 0.87627 -1.10152 3.01930 1.04151 -0.93408 -2.91187 0.23996 -1.40014 -1.69612 2.94696 2.21670 0.57660 -1.83952 2.18655 -0.07219 -0.08317 -2.34028 1.68416 -1.02438 2.96008 0.73248 0.95381 -0.71932 -1.30176 0.32144 2.54319 0.57866 2.20187 -1.85957 0.96805 2.88528 -0.83149 1.08574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.008880 0.001537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.729808e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.0308586678 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) -0.0260042283 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982972 0.000000 0.965136 1.557282 0.000000 4.249260 3.838764 5.185423 0.000000 4.354186 4.379743 5.293733 2.196540 0.000000 1.841063 2.226242 2.465396 3.768832 3.984276 0.000000 2.762729 1.799329 3.292766 3.251342 4.565321 3.410243 0.000000 3.407899 2.433926 3.738361 4.023485 5.501925 4.065070 0.964980 0.000000 3.809077 3.301916 4.506977 3.138692 3.415438 4.703170 2.822171 3.563096 0.000000 3.305464 2.613374 3.966925 3.014221 3.760163 4.218346 1.866889 2.587991 0.976469 0.000000 3.030496 2.196337 3.697952 2.579866 4.178188 3.107331 0.983796 1.561232 3.173363 2.332835 0.000000 3.293891 3.026095 3.992944 3.349336 3.084100 4.274541 3.116194 3.953427 0.981005 1.540545 3.466098 0.000000 4.359305 4.598843 5.239672 3.096526 0.990365 3.983069 5.126185 6.084021 3.970438 4.345303 4.809539 3.417210 0.000000 5.264501 5.505905 6.122712 3.743267 1.563305 4.936542 5.967848 6.925126 4.484766 5.004474 5.665470 3.957970 0.965291 0.000000 4.638453 4.285619 5.584751 0.979210 1.738170 4.376056 3.764109 4.582029 2.817669 3.004464 3.280730 3.020143 2.721765 3.187575 0.000000 4.264022 3.834939 5.164000 1.544408 2.116020 4.401103 3.256174 4.085982 1.846813 2.134896 3.017644 2.164997 2.986784 3.481371 0.981450 0.000000 2.806717 3.065712 3.423022 3.687333 4.024483 0.978815 3.921236 4.539973 5.253698 4.786408 3.389524 4.901328 4.064241 4.986807 4.387766 4.620081 0.000000 3.244515 3.635656 3.927210 3.691248 3.548834 1.560157 4.543523 5.268836 5.384824 5.084917 4.005145 4.937308 3.427901 4.291190 4.248703 4.586246 0.982170 0.000000 3.813420 3.330452 4.618378 1.825006 3.597215 2.961182 2.745962 3.288595 4.125829 3.575209 1.786475 4.298880 4.260574 5.084457 2.796277 3.102809 2.710066 3.133658 0.000000 4.637725 4.137432 5.376771 2.497521 4.367644 3.632556 3.413056 3.753535 4.975844 4.397302 2.432134 5.224385 5.048271 5.826883 3.465608 3.877188 3.204587 3.664163 0.964868 0.000000 3.320655 3.062812 4.102758 2.354774 3.571739 2.109222 3.039126 3.637347 4.474924 3.941906 2.203091 4.435916 4.028414 4.918336 3.252134 3.561663 1.728370 2.211516 0.991006 1.568448 0.000000 4.495106 4.989194 5.210571 4.234940 3.217056 3.178558 5.888833 6.724986 5.967249 5.950110 5.366130 5.406401 2.739600 3.315757 4.470494 4.954430 2.781110 1.799978 4.342185 4.869961 3.614978 0.000000 4.335346 4.754638 5.140847 3.662710 2.303132 3.313061 5.541731 6.438684 5.225140 5.328235 5.067332 4.661287 1.761596 2.354105 3.725283 4.181043 3.094262 2.199340 4.152947 4.792275 3.585012 0.984130 0.000000 5.289443 5.688262 6.032325 4.380905 3.532981 3.828804 6.393915 7.201326 6.516006 6.498207 5.757019 6.050892 3.192534 3.634057 4.643481 5.282324 3.235043 2.310812 4.479026 4.849753 3.826491 0.965113 1.548463 0.000000 2.809695 3.132731 3.429539 4.132488 3.056533 3.724566 4.107432 4.993121 2.823455 3.139192 4.360511 1.852533 2.821486 3.392416 3.888614 3.374497 4.423418 4.245327 4.870526 5.832628 4.623092 4.439521 3.773599 5.256235 0.000000 1.840468 2.275564 2.473619 4.042916 3.356381 2.914477 3.533877 4.385087 3.008277 3.009378 3.805056 2.146507 3.189398 3.938178 4.033670 3.557265 3.718365 3.696118 4.407167 5.356038 4.057917 4.242539 3.746228 5.094822 0.978425 0.000000 3.187751 3.515023 3.945880 3.650835 2.207430 3.604160 4.369312 5.313054 3.069470 3.438449 4.407820 2.200477 1.851494 2.447731 3.351185 3.052390 4.120353 3.765700 4.553343 5.489898 4.285297 3.684353 2.918631 4.442639 0.978253 1.550623 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:.6983,-1.0166,2.0169;1.4293,-1.1284,1.3693;.9968,-1.4357,2.8334;.2295,.1903,-2.0303;-1.03,1.6421,-.967;-.6788,-1.7721,1.0564;2.4706,-1.1566,-.0979;3.1975,-1.7874,-.168;2.2926,1.6589,-.1761;2.5169,.7093,-.1372;1.8068,-1.4194,-.7747;1.6492,1.7777,.5548;-1.6722,1.859,-.2449;-2.0559,2.7142,-.4751;.2454,1.1692,-2.0491;1.0092,1.4043,-1.4795;-1.2945,-2.1377,.3892;-2.0386,-1.4983,.3423;.3092,-1.6081,-1.7302;.2365,-2.2762,-2.4226;-.3372,-1.8613,-1.023;-3.3431,-.2666,.1974;-2.8069,.532,-.0106;-3.8629,-.4363,-.5979;.2737,1.752,1.7954;.3653,.7928,1.9651;-.4661,1.8243,1.1595; 0.7960608 0.6538282 0.5804107 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= 2.52D-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 -688.330170844727 -688.330170845 1 6.859634215902e+02 -2.849359094810e+03 8.640507252853e+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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 3.92D+01 1.19D+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 1.29D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.48D-02 1.18D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.23D-05 5.91D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 7.01D-08 2.46D-05. 46 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 8.26D-11 8.10D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.46D-14 2.85D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 5.07D-17 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 456 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.782 -0.943 98.101 -0.160 0.707 97.953 93.759 -1.403 91.572 0.583 0.925 90.948 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3714.900S Sat Oct 1 10:27:07 2022 -19.13182 -19.13117 -19.12907 -19.12905 -19.12224 -19.11398 -19.11317 -19.11227 -19.11157 -1.03044 -1.02273 -1.01825 -1.01417 -1.00984 -1.00369 -0.99861 -0.99348 -0.98780 -0.55211 -0.53890 -0.53788 -0.53330 -0.53150 -0.52437 -0.52196 -0.52101 -0.51977 -0.44044 -0.42582 -0.41949 -0.41755 -0.39754 -0.39116 -0.38640 -0.38464 -0.36838 -0.33394 -0.32948 -0.32755 -0.32560 -0.32256 -0.31831 -0.31607 -0.31518 -0.31042 0.00453 0.03796 0.05034 0.05330 0.07477 0.08355 0.09298 0.10234 0.10521 0.12138 0.12362 0.13366 0.13761 0.14278 0.14916 0.15075 0.15382 0.16857 0.18071 0.18407 0.18674 0.19738 0.20136 0.20351 0.21760 0.22383 0.22781 0.23227 0.23930 0.24616 0.24876 0.25620 0.26046 0.26286 0.26491 0.27212 0.27407 0.28120 0.28623 0.28948 0.29156 0.29649 0.30350 0.31803 0.32989 0.34484 0.36971 0.44432 0.44974 0.45667 0.46522 0.46986 0.49783 0.50499 0.51374 0.52936 0.53416 0.54265 0.55761 0.56404 0.57331 0.57690 0.58727 0.59355 0.61292 0.62077 0.62951 0.64379 0.65338 0.66563 0.67599 0.68691 0.92718 0.93426 0.95917 0.96851 0.97407 0.99261 1.00284 1.00592 1.02111 1.02423 1.03733 1.04441 1.05021 1.05947 1.06346 1.07236 1.07708 1.08083 1.08587 1.09654 1.10248 1.11254 1.12032 1.12415 1.13537 1.14035 1.16689 1.19557 1.23914 1.25407 1.27002 1.27644 1.28563 1.29129 1.30839 1.32990 1.33266 1.34710 1.35774 1.37052 1.37744 1.39232 1.40297 1.41266 1.42328 1.44963 1.45176 1.46703 1.47431 1.49632 1.49766 1.52493 1.53576 1.54967 1.56656 1.56918 1.59827 1.60870 1.63234 1.64500 1.68295 1.70033 1.71222 1.72106 1.73006 1.74606 1.75864 1.78253 1.79526 1.82100 1.82489 1.84708 2.02470 2.03465 2.04272 2.04692 2.05533 2.21068 2.24430 2.26121 2.27326 2.30784 2.31387 2.34476 2.36710 2.36865 2.37587 2.41674 2.43908 2.46467 2.55192 2.55982 2.57200 2.57601 2.60703 2.67469 2.69075 2.69813 2.70840 2.71349 2.73236 2.74994 2.77404 2.79088 2.80890 2.81494 2.82822 2.87446 3.06278 3.07554 3.08582 3.09028 3.09398 3.10515 3.10606 3.12037 3.12598 3.13777 3.14382 3.15290 3.15860 3.17400 3.17994 3.18875 3.19899 3.21609 3.28260 3.29538 3.31252 3.31923 3.33251 3.34778 3.35190 3.35257 3.40045 3.68348 3.69832 3.70797 3.71345 3.71808 3.72519 3.74743 3.75525 3.79802 3.89805 3.90820 3.91792 3.92291 3.93533 3.94057 3.94329 3.94903 3.96144 5.00374 5.01702 5.02144 5.03210 5.04221 5.04652 5.05494 5.06048 5.08638 5.34648 5.37842 5.41358 5.41742 5.43447 5.46635 5.48112 5.50717 5.51627 5.64935 5.65502 5.66251 5.67544 5.67993 5.71253 5.73856 5.74863 5.76731 49.87993 49.90467 49.91640 49.92035 49.92163 49.92848 49.93340 49.95240 49.97541 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 -0.724621 0.395211 0.342668 0.392730 0.417975 0.367301 -0.743193 0.359615 -0.769959 0.375145 0.392549 0.387059 -0.755635 0.336286 -0.772510 0.376284 -0.772195 0.415411 -0.765167 0.352914 0.406758 -0.747676 0.419446 0.317307 -0.780543 0.385447 0.391392 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 0.013258 0.008971 -0.007754 -0.001373 -0.003496 0.010517 -0.005495 -0.010924 -0.003704 -0.00000 2.02427806e-01 -2.44179708e+00 -8.89736342e-01 1.01781649e+02 -9.43443315e-01 9.81010576e+01 -1.60132515e-01 7.06850319e-01 9.79534736e+01 -13.7121 -10.3962 0.0009 0.0012 0.0015 4.5354 29.8965 48.5717 54.6485 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 29.6555 48.4275 54.4671 62.8445 64.5647 65.8284 76.1115 99.9810 170.6483 175.8474 184.0725 188.0413 194.1206 198.9411 203.0758 205.0004 211.8313 218.9342 227.9211 240.4506 250.1782 257.1929 260.0292 267.9787 268.9328 279.9802 402.1291 406.6889 460.3974 468.2994 480.5316 496.9719 539.5856 551.6793 570.3169 591.3296 611.4797 653.7719 684.5296 688.8259 705.7663 720.7657 728.9783 754.1076 768.4777 805.5654 885.9459 924.6065 1600.9465 1601.5299 1604.6424 1612.1425 1624.0401 1633.1882 1642.5368 1651.8871 1657.0061 3246.7015 3267.4181 3399.3012 3403.3520 3443.0136 3444.5892 3460.5026 3486.0521 3521.5992 3529.6506 3539.7978 3559.7390 3584.0793 3827.9184 3829.9554 3831.3628 3835.0195 3837.6778 5.3800 6.0784 5.9183 6.6584 6.8399 6.8446 6.7641 7.6968 3.9621 3.6140 4.1832 4.5598 3.2396 4.5534 4.5682 5.1344 4.8877 4.0263 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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:2.2528,.2262,.6902;2.0399,1.0089,.135;3.1739,.3304,.9589;-1.4949,.5419,-1.2875;-2.0232,-.5787,.5263;1.7933,-1.1153,-.484;1.2675,2.2223,-.946;1.81,2.83,-1.4633;-.7466,2.5531,1.003;-.0222,2.5999,.3499;.8278,1.6231,-1.5906;-.461,1.8454,1.6193;-1.8103,-1.2668,1.206;-2.6391,-1.459,1.6619;-2.1721,.7316,-.6061;-1.766,1.4383,-.0595;1.4411,-1.6871,-1.1961;.8073,-2.2938,-.7546;-.0416,.2628,-2.3555;-.0845,.1709,-3.3151;.4807,-.5097,-2.0199;-.423,-3.3293,.0541;-.9937,-2.6378,.4599;-.9767,-3.7554,-.6117;.1162,.3282,2.512;.9089,.2259,1.9477;-.5405,-.292,2.1363; 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:2.2528,.2262,.6902;2.0399,1.0089,.135;3.1739,.3304,.9589;-1.4949,.5419,-1.2875;-2.0232,-.5787,.5263;1.7933,-1.1153,-.484;1.2675,2.2223,-.946;1.81,2.83,-1.4633;-.7466,2.5531,1.003;-.0222,2.5999,.3499;.8278,1.6231,-1.5906;-.461,1.8454,1.6193;-1.8103,-1.2668,1.206;-2.6391,-1.459,1.6619;-2.1721,.7316,-.6061;-1.766,1.4383,-.0595;1.4411,-1.6871,-1.1961;.8073,-2.2938,-.7546;-.0416,.2628,-2.3555;-.0845,.1709,-3.3151;.4807,-.5097,-2.0199;-.423,-3.3293,.0541;-.9937,-2.6378,.4599;-.9767,-3.7554,-.6117;.1162,.3282,2.512;.9089,.2259,1.9477;-.5405,-.292,2.1363; 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 CONF91 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 45 611.0308586678 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) -0.0260042283 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982972 0.000000 0.965136 1.557282 0.000000 4.249260 3.838764 5.185423 0.000000 4.354186 4.379743 5.293733 2.196540 0.000000 1.841063 2.226242 2.465396 3.768832 3.984276 0.000000 2.762729 1.799329 3.292766 3.251342 4.565321 3.410243 0.000000 3.407899 2.433926 3.738361 4.023485 5.501925 4.065070 0.964980 0.000000 3.809077 3.301916 4.506977 3.138692 3.415438 4.703170 2.822171 3.563096 0.000000 3.305464 2.613374 3.966925 3.014221 3.760163 4.218346 1.866889 2.587991 0.976469 0.000000 3.030496 2.196337 3.697952 2.579866 4.178188 3.107331 0.983796 1.561232 3.173363 2.332835 0.000000 3.293891 3.026095 3.992944 3.349336 3.084100 4.274541 3.116194 3.953427 0.981005 1.540545 3.466098 0.000000 4.359305 4.598843 5.239672 3.096526 0.990365 3.983069 5.126185 6.084021 3.970438 4.345303 4.809539 3.417210 0.000000 5.264501 5.505905 6.122712 3.743267 1.563305 4.936542 5.967848 6.925126 4.484766 5.004474 5.665470 3.957970 0.965291 0.000000 4.638453 4.285619 5.584751 0.979210 1.738170 4.376056 3.764109 4.582029 2.817669 3.004464 3.280730 3.020143 2.721765 3.187575 0.000000 4.264022 3.834939 5.164000 1.544408 2.116020 4.401103 3.256174 4.085982 1.846813 2.134896 3.017644 2.164997 2.986784 3.481371 0.981450 0.000000 2.806717 3.065712 3.423022 3.687333 4.024483 0.978815 3.921236 4.539973 5.253698 4.786408 3.389524 4.901328 4.064241 4.986807 4.387766 4.620081 0.000000 3.244515 3.635656 3.927210 3.691248 3.548834 1.560157 4.543523 5.268836 5.384824 5.084917 4.005145 4.937308 3.427901 4.291190 4.248703 4.586246 0.982170 0.000000 3.813420 3.330452 4.618378 1.825006 3.597215 2.961182 2.745962 3.288595 4.125829 3.575209 1.786475 4.298880 4.260574 5.084457 2.796277 3.102809 2.710066 3.133658 0.000000 4.637725 4.137432 5.376771 2.497521 4.367644 3.632556 3.413056 3.753535 4.975844 4.397302 2.432134 5.224385 5.048271 5.826883 3.465608 3.877188 3.204587 3.664163 0.964868 0.000000 3.320655 3.062812 4.102758 2.354774 3.571739 2.109222 3.039126 3.637347 4.474924 3.941906 2.203091 4.435916 4.028414 4.918336 3.252134 3.561663 1.728370 2.211516 0.991006 1.568448 0.000000 4.495106 4.989194 5.210571 4.234940 3.217056 3.178558 5.888833 6.724986 5.967249 5.950110 5.366130 5.406401 2.739600 3.315757 4.470494 4.954430 2.781110 1.799978 4.342185 4.869961 3.614978 0.000000 4.335346 4.754638 5.140847 3.662710 2.303132 3.313061 5.541731 6.438684 5.225140 5.328235 5.067332 4.661287 1.761596 2.354105 3.725283 4.181043 3.094262 2.199340 4.152947 4.792275 3.585012 0.984130 0.000000 5.289443 5.688262 6.032325 4.380905 3.532981 3.828804 6.393915 7.201326 6.516006 6.498207 5.757019 6.050892 3.192534 3.634057 4.643481 5.282324 3.235043 2.310812 4.479026 4.849753 3.826491 0.965113 1.548463 0.000000 2.809695 3.132731 3.429539 4.132488 3.056533 3.724566 4.107432 4.993121 2.823455 3.139192 4.360511 1.852533 2.821486 3.392416 3.888614 3.374497 4.423418 4.245327 4.870526 5.832628 4.623092 4.439521 3.773599 5.256235 0.000000 1.840468 2.275564 2.473619 4.042916 3.356381 2.914477 3.533877 4.385087 3.008277 3.009378 3.805056 2.146507 3.189398 3.938178 4.033670 3.557265 3.718365 3.696118 4.407167 5.356038 4.057917 4.242539 3.746228 5.094822 0.978425 0.000000 3.187751 3.515023 3.945880 3.650835 2.207430 3.604160 4.369312 5.313054 3.069470 3.438449 4.407820 2.200477 1.851494 2.447731 3.351185 3.052390 4.120353 3.765700 4.553343 5.489898 4.285297 3.684353 2.918631 4.442639 0.978253 1.550623 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:.6983,-1.0166,2.0169;1.4293,-1.1284,1.3693;.9968,-1.4357,2.8334;.2295,.1903,-2.0303;-1.03,1.6421,-.967;-.6788,-1.7721,1.0564;2.4706,-1.1566,-.0979;3.1975,-1.7874,-.168;2.2926,1.6589,-.1761;2.5169,.7093,-.1372;1.8068,-1.4194,-.7747;1.6492,1.7777,.5548;-1.6722,1.859,-.2449;-2.0559,2.7142,-.4751;.2454,1.1692,-2.0491;1.0092,1.4043,-1.4795;-1.2945,-2.1377,.3892;-2.0386,-1.4983,.3423;.3092,-1.6081,-1.7302;.2365,-2.2762,-2.4226;-.3372,-1.8613,-1.023;-3.3431,-.2666,.1974;-2.8069,.532,-.0106;-3.8629,-.4363,-.5979;.2737,1.752,1.7954;.3653,.7928,1.9651;-.4661,1.8243,1.1595; 0.7960608 0.6538282 0.5804107 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= 2.52D-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 -688.330170844686 -688.330170844719 -0.000000000033 -688.330170845 2 6.859634240328e+02 -2.849359100862e+03 8.640507288941e+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. PT95.900S Sat Oct 1 10:27:20 2022 -19.13182 -19.13118 -19.12907 -19.12905 -19.12224 -19.11398 -19.11317 -19.11227 -19.11157 -1.03044 -1.02273 -1.01825 -1.01417 -1.00984 -1.00369 -0.99861 -0.99348 -0.98780 -0.55211 -0.53890 -0.53788 -0.53330 -0.53150 -0.52436 -0.52196 -0.52101 -0.51977 -0.44044 -0.42582 -0.41949 -0.41755 -0.39754 -0.39116 -0.38640 -0.38464 -0.36838 -0.33394 -0.32948 -0.32755 -0.32560 -0.32256 -0.31831 -0.31607 -0.31518 -0.31042 0.00453 0.03796 0.05034 0.05330 0.07477 0.08355 0.09298 0.10234 0.10521 0.12138 0.12362 0.13366 0.13761 0.14278 0.14916 0.15075 0.15382 0.16857 0.18071 0.18407 0.18674 0.19738 0.20136 0.20351 0.21760 0.22383 0.22781 0.23227 0.23930 0.24616 0.24876 0.25620 0.26046 0.26286 0.26491 0.27212 0.27407 0.28120 0.28623 0.28948 0.29156 0.29649 0.30350 0.31803 0.32989 0.34484 0.36971 0.44432 0.44974 0.45667 0.46522 0.46986 0.49783 0.50499 0.51374 0.52936 0.53416 0.54265 0.55761 0.56404 0.57331 0.57690 0.58727 0.59355 0.61291 0.62077 0.62951 0.64379 0.65338 0.66563 0.67599 0.68691 0.92718 0.93426 0.95917 0.96851 0.97407 0.99261 1.00284 1.00592 1.02111 1.02423 1.03733 1.04441 1.05021 1.05947 1.06346 1.07236 1.07708 1.08083 1.08587 1.09654 1.10248 1.11254 1.12032 1.12415 1.13537 1.14035 1.16689 1.19557 1.23914 1.25407 1.27002 1.27644 1.28563 1.29129 1.30839 1.32990 1.33266 1.34710 1.35774 1.37052 1.37744 1.39232 1.40297 1.41266 1.42328 1.44963 1.45176 1.46703 1.47431 1.49632 1.49766 1.52493 1.53576 1.54967 1.56656 1.56918 1.59827 1.60870 1.63234 1.64500 1.68295 1.70033 1.71222 1.72106 1.73006 1.74606 1.75864 1.78253 1.79526 1.82100 1.82489 1.84708 2.02470 2.03465 2.04272 2.04692 2.05533 2.21068 2.24430 2.26121 2.27326 2.30784 2.31387 2.34476 2.36710 2.36865 2.37587 2.41674 2.43908 2.46467 2.55192 2.55982 2.57200 2.57601 2.60703 2.67469 2.69075 2.69813 2.70840 2.71349 2.73236 2.74994 2.77404 2.79088 2.80890 2.81494 2.82822 2.87446 3.06278 3.07554 3.08582 3.09028 3.09398 3.10515 3.10606 3.12037 3.12598 3.13777 3.14382 3.15290 3.15860 3.17400 3.17994 3.18875 3.19899 3.21609 3.28260 3.29538 3.31252 3.31923 3.33251 3.34778 3.35190 3.35257 3.40045 3.68348 3.69832 3.70797 3.71345 3.71808 3.72519 3.74743 3.75525 3.79803 3.89805 3.90820 3.91792 3.92291 3.93533 3.94057 3.94329 3.94903 3.96144 5.00374 5.01701 5.02144 5.03210 5.04222 5.04652 5.05494 5.06048 5.08638 5.34648 5.37842 5.41358 5.41742 5.43447 5.46635 5.48112 5.50717 5.51627 5.64935 5.65502 5.66251 5.67544 5.67992 5.71253 5.73856 5.74863 5.76731 49.87993 49.90467 49.91640 49.92035 49.92163 49.92848 49.93340 49.95240 49.97541 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 -0.724622 0.395211 0.342669 0.392730 0.417975 0.367301 -0.743194 0.359616 -0.769959 0.375145 0.392549 0.387059 -0.755635 0.336286 -0.772510 0.376284 -0.772194 0.415411 -0.765168 0.352915 0.406758 -0.747676 0.419446 0.317307 -0.780542 0.385447 0.391392 -0.00000 0.5145 -6.2064 -2.2615 6.6256 -57.3687 -62.3231 -61.6798 -25.7724 12.6217 1.0287 3.0885 -1.8659 -1.2226 -25.7724 12.6217 1.0287 0.3502 -5.5692 15.8991 -6.0833 -32.8175 -29.6551 7.4670 -59.0089 -26.6316 -3.3935 -1108.9669 -879.6715 -637.2885 -174.0754 132.9708 -188.3633 10.9599 42.9137 -2.6159 -320.1273 -296.5766 -245.4960 10.0187 26.6244 -36.6091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF91 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3301708 RMSD=7.936e-09 Dipole=1.0900971,-0.1072796,-2.3654092 Quadrupole=6.9958542,-6.9987004,0.0028462,18.9941934,-1.8703715,-6.8237961 PG=C01 [X(H18O9)] 0 2.2527913927 0.2261796746 0.6902352962 0 2.0398718144 1.0088847308 0.1350127142 0 3.1738912794 0.3304323902 0.9589235282 0 -1.4948680096 0.5418972435 -1.2875371705 0 -2.0232192303 -0.5786755362 0.5262842546 0 1.793301986 -1.1153096638 -0.483983742 0 1.2675092206 2.2223296994 -0.9460021528 0 1.8100018606 2.8299877245 -1.463342261 0 -0.7466254696 2.5531453536 1.002964882 0 -0.022188062 2.5999391315 0.3499014805 0 0.8278247444 1.6230946879 -1.5905553025 0 -0.4609726874 1.8454316409 1.6193362566 0 -1.810289647 -1.2667724067 1.2059941659 0 -2.6391437814 -1.459002652 1.661883163 0 -2.1720535345 0.7315533006 -0.6061391951 0 -1.7659818535 1.4383150071 -0.0594782707 0 1.4410747277 -1.6870715337 -1.1960955478 0 0.8073494809 -2.2937745306 -0.7545511517 0 -0.0415613283 0.2627816285 -2.3555447213 0 -0.0845193497 0.1708625298 -3.3150631664 0 0.4806752422 -0.509686431 -2.0199038948 0 -0.4230215695 -3.3292778791 0.0540538435 0 -0.9936947766 -2.6378237949 0.459930569 0 -0.9767408616 -3.7554404922 -0.6116961791 0 0.1161590972 0.3282067001 2.511987362 0 0.90892309 0.2258565854 1.9477491763 0 -0.5404664304 -0.2919914646 2.1362536298 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:2.2528,.2262,.6902;2.0399,1.0089,.135;3.1739,.3304,.9589;-1.4949,.5419,-1.2875;-2.0232,-.5787,.5263;1.7933,-1.1153,-.484;1.2675,2.2223,-.946;1.81,2.83,-1.4633;-.7466,2.5531,1.003;-.0222,2.5999,.3499;.8278,1.6231,-1.5906;-.461,1.8454,1.6193;-1.8103,-1.2668,1.206;-2.6391,-1.459,1.6619;-2.1721,.7316,-.6061;-1.766,1.4383,-.0595;1.4411,-1.6871,-1.1961;.8073,-2.2938,-.7546;-.0416,.2628,-2.3555;-.0845,.1709,-3.3151;.4807,-.5097,-2.0199;-.423,-3.3293,.0541;-.9937,-2.6378,.4599;-.9767,-3.7554,-.6117;.1162,.3282,2.512;.9089,.2259,1.9477;-.5405,-.292,2.1363; 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 CONF91 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 45 611.0308586678 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) -0.0260042283 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982972 0.000000 0.965136 1.557282 0.000000 4.249260 3.838764 5.185423 0.000000 4.354186 4.379743 5.293733 2.196540 0.000000 1.841063 2.226242 2.465396 3.768832 3.984276 0.000000 2.762729 1.799329 3.292766 3.251342 4.565321 3.410243 0.000000 3.407899 2.433926 3.738361 4.023485 5.501925 4.065070 0.964980 0.000000 3.809077 3.301916 4.506977 3.138692 3.415438 4.703170 2.822171 3.563096 0.000000 3.305464 2.613374 3.966925 3.014221 3.760163 4.218346 1.866889 2.587991 0.976469 0.000000 3.030496 2.196337 3.697952 2.579866 4.178188 3.107331 0.983796 1.561232 3.173363 2.332835 0.000000 3.293891 3.026095 3.992944 3.349336 3.084100 4.274541 3.116194 3.953427 0.981005 1.540545 3.466098 0.000000 4.359305 4.598843 5.239672 3.096526 0.990365 3.983069 5.126185 6.084021 3.970438 4.345303 4.809539 3.417210 0.000000 5.264501 5.505905 6.122712 3.743267 1.563305 4.936542 5.967848 6.925126 4.484766 5.004474 5.665470 3.957970 0.965291 0.000000 4.638453 4.285619 5.584751 0.979210 1.738170 4.376056 3.764109 4.582029 2.817669 3.004464 3.280730 3.020143 2.721765 3.187575 0.000000 4.264022 3.834939 5.164000 1.544408 2.116020 4.401103 3.256174 4.085982 1.846813 2.134896 3.017644 2.164997 2.986784 3.481371 0.981450 0.000000 2.806717 3.065712 3.423022 3.687333 4.024483 0.978815 3.921236 4.539973 5.253698 4.786408 3.389524 4.901328 4.064241 4.986807 4.387766 4.620081 0.000000 3.244515 3.635656 3.927210 3.691248 3.548834 1.560157 4.543523 5.268836 5.384824 5.084917 4.005145 4.937308 3.427901 4.291190 4.248703 4.586246 0.982170 0.000000 3.813420 3.330452 4.618378 1.825006 3.597215 2.961182 2.745962 3.288595 4.125829 3.575209 1.786475 4.298880 4.260574 5.084457 2.796277 3.102809 2.710066 3.133658 0.000000 4.637725 4.137432 5.376771 2.497521 4.367644 3.632556 3.413056 3.753535 4.975844 4.397302 2.432134 5.224385 5.048271 5.826883 3.465608 3.877188 3.204587 3.664163 0.964868 0.000000 3.320655 3.062812 4.102758 2.354774 3.571739 2.109222 3.039126 3.637347 4.474924 3.941906 2.203091 4.435916 4.028414 4.918336 3.252134 3.561663 1.728370 2.211516 0.991006 1.568448 0.000000 4.495106 4.989194 5.210571 4.234940 3.217056 3.178558 5.888833 6.724986 5.967249 5.950110 5.366130 5.406401 2.739600 3.315757 4.470494 4.954430 2.781110 1.799978 4.342185 4.869961 3.614978 0.000000 4.335346 4.754638 5.140847 3.662710 2.303132 3.313061 5.541731 6.438684 5.225140 5.328235 5.067332 4.661287 1.761596 2.354105 3.725283 4.181043 3.094262 2.199340 4.152947 4.792275 3.585012 0.984130 0.000000 5.289443 5.688262 6.032325 4.380905 3.532981 3.828804 6.393915 7.201326 6.516006 6.498207 5.757019 6.050892 3.192534 3.634057 4.643481 5.282324 3.235043 2.310812 4.479026 4.849753 3.826491 0.965113 1.548463 0.000000 2.809695 3.132731 3.429539 4.132488 3.056533 3.724566 4.107432 4.993121 2.823455 3.139192 4.360511 1.852533 2.821486 3.392416 3.888614 3.374497 4.423418 4.245327 4.870526 5.832628 4.623092 4.439521 3.773599 5.256235 0.000000 1.840468 2.275564 2.473619 4.042916 3.356381 2.914477 3.533877 4.385087 3.008277 3.009378 3.805056 2.146507 3.189398 3.938178 4.033670 3.557265 3.718365 3.696118 4.407167 5.356038 4.057917 4.242539 3.746228 5.094822 0.978425 0.000000 3.187751 3.515023 3.945880 3.650835 2.207430 3.604160 4.369312 5.313054 3.069470 3.438449 4.407820 2.200477 1.851494 2.447731 3.351185 3.052390 4.120353 3.765700 4.553343 5.489898 4.285297 3.684353 2.918631 4.442639 0.978253 1.550623 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:.6983,-1.0166,2.0169;1.4293,-1.1284,1.3693;.9968,-1.4357,2.8334;.2295,.1903,-2.0303;-1.03,1.6421,-.967;-.6788,-1.7721,1.0564;2.4706,-1.1566,-.0979;3.1975,-1.7874,-.168;2.2926,1.6589,-.1761;2.5169,.7093,-.1372;1.8068,-1.4194,-.7747;1.6492,1.7777,.5548;-1.6722,1.859,-.2449;-2.0559,2.7142,-.4751;.2454,1.1692,-2.0491;1.0092,1.4043,-1.4795;-1.2945,-2.1377,.3892;-2.0386,-1.4983,.3423;.3092,-1.6081,-1.7302;.2365,-2.2762,-2.4226;-.3372,-1.8613,-1.023;-3.3431,-.2666,.1974;-2.8069,.532,-.0106;-3.8629,-.4363,-.5979;.2737,1.752,1.7954;.3653,.7928,1.9651;-.4661,1.8243,1.1595; 0.7960608 0.6538282 0.5804107 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= 2.52D-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 -688.330170844686 -688.330170844712 -0.000000000026 -688.330170845 2 6.859634240328e+02 -2.849359100862e+03 8.640507288941e+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 7.7490 160.00 0.0171 0.000 45 46 0.68818 -688.045400242 2 Singlet-A 7.8537 157.87 0.0254 0.000 43 46 0.68166 44 46 -0.10414 3 Singlet-A 7.8667 157.61 0.0661 0.000 43 46 0.10361 44 46 0.67819 4 Singlet-A 7.9301 156.35 0.0323 0.000 42 46 0.68664 5 Singlet-A 8.0135 154.72 0.0166 0.000 40 46 0.26712 41 46 0.62021 6 Singlet-A 8.0759 153.52 0.1586 0.000 40 46 0.61040 41 46 -0.25185 41 47 -0.14691 7 Singlet-A 8.1153 152.78 0.0065 0.000 38 46 -0.20903 39 46 0.63608 8 Singlet-A 8.1797 151.58 0.1396 0.000 38 46 0.63944 39 46 0.19422 9 Singlet-A 8.2899 149.56 0.1321 0.000 37 46 0.66739 37 47 -0.14335 10 Singlet-A 8.7691 141.39 0.0035 0.000 45 47 0.68516 11 Singlet-A 8.8357 140.32 0.0096 0.000 41 46 -0.14591 41 47 0.17956 43 47 0.60235 44 47 0.11164 12 Singlet-A 8.8897 139.47 0.0043 0.000 43 47 -0.13347 44 47 0.66567 45 49 0.10796 13 Singlet-A 8.9529 138.49 0.0064 0.000 41 47 -0.34600 42 47 0.50789 43 47 0.23512 14 Singlet-A 8.9849 137.99 0.0209 0.000 36 46 0.10105 40 47 -0.13035 41 47 0.47275 42 47 0.40664 43 47 -0.15974 15 Singlet-A 9.0346 137.23 0.0295 0.000 39 47 -0.11398 40 47 0.14366 42 47 0.15411 44 48 -0.10383 45 48 0.56258 45 49 -0.24543 16 Singlet-A 9.0617 136.82 0.0149 0.000 39 46 0.14915 39 47 -0.16122 40 47 0.55346 45 48 -0.14789 45 49 0.17336 17 Singlet-A 9.0971 136.29 0.0120 0.000 38 47 0.15166 39 47 0.37650 40 46 0.10828 44 48 -0.13140 44 49 0.11571 45 48 0.24152 45 49 0.38283 18 Singlet-A 9.1078 136.13 0.0570 0.000 38 47 0.10492 39 47 0.39310 40 46 0.10347 40 47 0.15377 43 48 0.13178 44 48 0.19286 44 49 -0.14279 45 48 -0.10925 45 49 -0.36300 19 Singlet-A 9.1544 135.44 0.0150 0.000 36 46 -0.11619 38 47 -0.21204 40 48 0.14254 43 48 0.60744 20 Singlet-A 9.1678 135.24 0.0083 0.000 36 46 0.11758 37 47 -0.15501 37 48 0.10703 38 46 0.12850 38 47 0.38057 39 47 -0.14596 39 48 -0.11100 40 48 -0.26496 40 49 -0.10498 41 48 -0.18326 41 49 -0.10783 43 48 0.21236 44 49 -0.11835 PT3114.600S Sat Oct 1 10:33:52 2022 -19.13182 -19.13118 -19.12907 -19.12905 -19.12224 -19.11398 -19.11317 -19.11227 -19.11157 -1.03044 -1.02273 -1.01825 -1.01417 -1.00984 -1.00369 -0.99861 -0.99348 -0.98780 -0.55211 -0.53890 -0.53788 -0.53330 -0.53150 -0.52436 -0.52196 -0.52101 -0.51977 -0.44044 -0.42582 -0.41949 -0.41755 -0.39754 -0.39116 -0.38640 -0.38464 -0.36838 -0.33394 -0.32948 -0.32755 -0.32560 -0.32256 -0.31831 -0.31607 -0.31518 -0.31042 0.00453 0.03796 0.05034 0.05330 0.07477 0.08355 0.09298 0.10234 0.10521 0.12138 0.12362 0.13366 0.13761 0.14278 0.14916 0.15075 0.15382 0.16857 0.18071 0.18407 0.18674 0.19738 0.20136 0.20351 0.21760 0.22383 0.22781 0.23227 0.23930 0.24616 0.24876 0.25620 0.26046 0.26286 0.26491 0.27212 0.27407 0.28120 0.28623 0.28948 0.29156 0.29649 0.30350 0.31803 0.32989 0.34484 0.36971 0.44432 0.44974 0.45667 0.46522 0.46986 0.49783 0.50499 0.51374 0.52936 0.53416 0.54265 0.55761 0.56404 0.57331 0.57690 0.58727 0.59355 0.61291 0.62077 0.62951 0.64379 0.65338 0.66563 0.67599 0.68691 0.92718 0.93426 0.95917 0.96851 0.97407 0.99261 1.00284 1.00592 1.02111 1.02423 1.03733 1.04441 1.05021 1.05947 1.06346 1.07236 1.07708 1.08083 1.08587 1.09654 1.10248 1.11254 1.12032 1.12415 1.13537 1.14035 1.16689 1.19557 1.23914 1.25407 1.27002 1.27644 1.28563 1.29129 1.30839 1.32990 1.33266 1.34710 1.35774 1.37052 1.37744 1.39232 1.40297 1.41266 1.42328 1.44963 1.45176 1.46703 1.47431 1.49632 1.49766 1.52493 1.53576 1.54967 1.56656 1.56918 1.59827 1.60870 1.63234 1.64500 1.68295 1.70033 1.71222 1.72106 1.73006 1.74606 1.75864 1.78253 1.79526 1.82100 1.82489 1.84708 2.02470 2.03465 2.04272 2.04692 2.05533 2.21068 2.24430 2.26121 2.27326 2.30784 2.31387 2.34476 2.36710 2.36865 2.37587 2.41674 2.43908 2.46467 2.55192 2.55982 2.57200 2.57601 2.60703 2.67469 2.69075 2.69813 2.70840 2.71349 2.73236 2.74994 2.77404 2.79088 2.80890 2.81494 2.82822 2.87446 3.06278 3.07554 3.08582 3.09028 3.09398 3.10515 3.10606 3.12037 3.12598 3.13777 3.14382 3.15290 3.15860 3.17400 3.17994 3.18875 3.19899 3.21609 3.28260 3.29538 3.31252 3.31923 3.33251 3.34778 3.35190 3.35257 3.40045 3.68348 3.69832 3.70797 3.71345 3.71808 3.72519 3.74743 3.75525 3.79803 3.89805 3.90820 3.91792 3.92291 3.93533 3.94057 3.94329 3.94903 3.96144 5.00374 5.01701 5.02144 5.03210 5.04222 5.04652 5.05494 5.06048 5.08638 5.34648 5.37842 5.41358 5.41742 5.43447 5.46635 5.48112 5.50717 5.51627 5.64935 5.65502 5.66251 5.67544 5.67992 5.71253 5.73856 5.74863 5.76731 49.87993 49.90467 49.91640 49.92035 49.92163 49.92848 49.93340 49.95240 49.97541 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 -0.724622 0.395211 0.342669 0.392730 0.417975 0.367301 -0.743194 0.359616 -0.769959 0.375145 0.392549 0.387059 -0.755635 0.336286 -0.772510 0.376284 -0.772194 0.415411 -0.765168 0.352915 0.406758 -0.747676 0.419446 0.317307 -0.780542 0.385447 0.391392 -0.00000 0.5145 -6.2064 -2.2615 6.6256 -57.3687 -62.3231 -61.6798 -25.7724 12.6217 1.0287 3.0885 -1.8659 -1.2226 -25.7724 12.6217 1.0287 0.3502 -5.5692 15.8991 -6.0833 -32.8175 -29.6551 7.4670 -59.0089 -26.6316 -3.3935 -1108.9669 -879.6715 -637.2885 -174.0754 132.9708 -188.3633 10.9599 42.9137 -2.6159 -320.1273 -296.5766 -245.4960 10.0187 26.6244 -36.6091 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF91 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3301708 RMSD=7.936e-09 PG=C01 [X(H18O9)] 0 2.2527913927 0.2261796746 0.6902352962 0 2.0398718144 1.0088847308 0.1350127142 0 3.1738912794 0.3304323902 0.9589235282 0 -1.4948680096 0.5418972435 -1.2875371705 0 -2.0232192303 -0.5786755362 0.5262842546 0 1.793301986 -1.1153096638 -0.483983742 0 1.2675092206 2.2223296994 -0.9460021528 0 1.8100018606 2.8299877245 -1.463342261 0 -0.7466254696 2.5531453536 1.002964882 0 -0.022188062 2.5999391315 0.3499014805 0 0.8278247444 1.6230946879 -1.5905553025 0 -0.4609726874 1.8454316409 1.6193362566 0 -1.810289647 -1.2667724067 1.2059941659 0 -2.6391437814 -1.459002652 1.661883163 0 -2.1720535345 0.7315533006 -0.6061391951 0 -1.7659818535 1.4383150071 -0.0594782707 0 1.4410747277 -1.6870715337 -1.1960955478 0 0.8073494809 -2.2937745306 -0.7545511517 0 -0.0415613283 0.2627816285 -2.3555447213 0 -0.0845193497 0.1708625298 -3.3150631664 0 0.4806752422 -0.509686431 -2.0199038948 0 -0.4230215695 -3.3292778791 0.0540538435 0 -0.9936947766 -2.6378237949 0.459930569 0 -0.9767408616 -3.7554404922 -0.6116961791 0 0.1161590972 0.3282067001 2.511987362 0 0.90892309 0.2258565854 1.9477491763 0 -0.5404664304 -0.2919914646 2.1362536298 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:2.2528,.2262,.6902;2.0399,1.0089,.135;3.1739,.3304,.9589;-1.4949,.5419,-1.2875;-2.0232,-.5787,.5263;1.7933,-1.1153,-.484;1.2675,2.2223,-.946;1.81,2.83,-1.4633;-.7466,2.5531,1.003;-.0222,2.5999,.3499;.8278,1.6231,-1.5906;-.461,1.8454,1.6193;-1.8103,-1.2668,1.206;-2.6391,-1.459,1.6619;-2.1721,.7316,-.6061;-1.766,1.4383,-.0595;1.4411,-1.6871,-1.1961;.8073,-2.2938,-.7546;-.0416,.2628,-2.3555;-.0845,.1709,-3.3151;.4807,-.5097,-2.0199;-.423,-3.3293,.0541;-.9937,-2.6378,.4599;-.9767,-3.7554,-.6117;.1162,.3282,2.512;.9089,.2259,1.9477;-.5405,-.292,2.1363; 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 CONF91 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 45 611.0308586678 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) -0.0260042283 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982972 0.000000 0.965136 1.557282 0.000000 4.249260 3.838764 5.185423 0.000000 4.354186 4.379743 5.293733 2.196540 0.000000 1.841063 2.226242 2.465396 3.768832 3.984276 0.000000 2.762729 1.799329 3.292766 3.251342 4.565321 3.410243 0.000000 3.407899 2.433926 3.738361 4.023485 5.501925 4.065070 0.964980 0.000000 3.809077 3.301916 4.506977 3.138692 3.415438 4.703170 2.822171 3.563096 0.000000 3.305464 2.613374 3.966925 3.014221 3.760163 4.218346 1.866889 2.587991 0.976469 0.000000 3.030496 2.196337 3.697952 2.579866 4.178188 3.107331 0.983796 1.561232 3.173363 2.332835 0.000000 3.293891 3.026095 3.992944 3.349336 3.084100 4.274541 3.116194 3.953427 0.981005 1.540545 3.466098 0.000000 4.359305 4.598843 5.239672 3.096526 0.990365 3.983069 5.126185 6.084021 3.970438 4.345303 4.809539 3.417210 0.000000 5.264501 5.505905 6.122712 3.743267 1.563305 4.936542 5.967848 6.925126 4.484766 5.004474 5.665470 3.957970 0.965291 0.000000 4.638453 4.285619 5.584751 0.979210 1.738170 4.376056 3.764109 4.582029 2.817669 3.004464 3.280730 3.020143 2.721765 3.187575 0.000000 4.264022 3.834939 5.164000 1.544408 2.116020 4.401103 3.256174 4.085982 1.846813 2.134896 3.017644 2.164997 2.986784 3.481371 0.981450 0.000000 2.806717 3.065712 3.423022 3.687333 4.024483 0.978815 3.921236 4.539973 5.253698 4.786408 3.389524 4.901328 4.064241 4.986807 4.387766 4.620081 0.000000 3.244515 3.635656 3.927210 3.691248 3.548834 1.560157 4.543523 5.268836 5.384824 5.084917 4.005145 4.937308 3.427901 4.291190 4.248703 4.586246 0.982170 0.000000 3.813420 3.330452 4.618378 1.825006 3.597215 2.961182 2.745962 3.288595 4.125829 3.575209 1.786475 4.298880 4.260574 5.084457 2.796277 3.102809 2.710066 3.133658 0.000000 4.637725 4.137432 5.376771 2.497521 4.367644 3.632556 3.413056 3.753535 4.975844 4.397302 2.432134 5.224385 5.048271 5.826883 3.465608 3.877188 3.204587 3.664163 0.964868 0.000000 3.320655 3.062812 4.102758 2.354774 3.571739 2.109222 3.039126 3.637347 4.474924 3.941906 2.203091 4.435916 4.028414 4.918336 3.252134 3.561663 1.728370 2.211516 0.991006 1.568448 0.000000 4.495106 4.989194 5.210571 4.234940 3.217056 3.178558 5.888833 6.724986 5.967249 5.950110 5.366130 5.406401 2.739600 3.315757 4.470494 4.954430 2.781110 1.799978 4.342185 4.869961 3.614978 0.000000 4.335346 4.754638 5.140847 3.662710 2.303132 3.313061 5.541731 6.438684 5.225140 5.328235 5.067332 4.661287 1.761596 2.354105 3.725283 4.181043 3.094262 2.199340 4.152947 4.792275 3.585012 0.984130 0.000000 5.289443 5.688262 6.032325 4.380905 3.532981 3.828804 6.393915 7.201326 6.516006 6.498207 5.757019 6.050892 3.192534 3.634057 4.643481 5.282324 3.235043 2.310812 4.479026 4.849753 3.826491 0.965113 1.548463 0.000000 2.809695 3.132731 3.429539 4.132488 3.056533 3.724566 4.107432 4.993121 2.823455 3.139192 4.360511 1.852533 2.821486 3.392416 3.888614 3.374497 4.423418 4.245327 4.870526 5.832628 4.623092 4.439521 3.773599 5.256235 0.000000 1.840468 2.275564 2.473619 4.042916 3.356381 2.914477 3.533877 4.385087 3.008277 3.009378 3.805056 2.146507 3.189398 3.938178 4.033670 3.557265 3.718365 3.696118 4.407167 5.356038 4.057917 4.242539 3.746228 5.094822 0.978425 0.000000 3.187751 3.515023 3.945880 3.650835 2.207430 3.604160 4.369312 5.313054 3.069470 3.438449 4.407820 2.200477 1.851494 2.447731 3.351185 3.052390 4.120353 3.765700 4.553343 5.489898 4.285297 3.684353 2.918631 4.442639 0.978253 1.550623 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:.6983,-1.0166,2.0169;1.4293,-1.1284,1.3693;.9968,-1.4357,2.8334;.2295,.1903,-2.0303;-1.03,1.6421,-.967;-.6788,-1.7721,1.0564;2.4706,-1.1566,-.0979;3.1975,-1.7874,-.168;2.2926,1.6589,-.1761;2.5169,.7093,-.1372;1.8068,-1.4194,-.7747;1.6492,1.7777,.5548;-1.6722,1.859,-.2449;-2.0559,2.7142,-.4751;.2454,1.1692,-2.0491;1.0092,1.4043,-1.4795;-1.2945,-2.1377,.3892;-2.0386,-1.4983,.3423;.3092,-1.6081,-1.7302;.2365,-2.2762,-2.4226;-.3372,-1.8613,-1.023;-3.3431,-.2666,.1974;-2.8069,.532,-.0106;-3.8629,-.4363,-.5979;.2737,1.752,1.7954;.3653,.7928,1.9651;-.4661,1.8243,1.1595; 0.7960608 0.6538282 0.5804107 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= 567 561 561 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337257181578 -688.354293284603 -0.017036103025 -688.354367324424 -0.000074039821 -688.354380913629 -0.000013589205 -688.354388121381 -0.000007207752 -688.354388179789 -0.000000058409 -688.354388188673 -0.000000008883 -688.354388189086 -0.000000000414 -688.354388189 8 6.859024103583e+02 -2.849556539687e+03 8.642849640496e+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. PT926.100S Sat Oct 1 10:35:49 2022 -19.13160 -19.13091 -19.12876 -19.12865 -19.12209 -19.11377 -19.11301 -19.11210 -19.11152 -1.02954 -1.02179 -1.01737 -1.01319 -1.00884 -1.00256 -0.99750 -0.99243 -0.98664 -0.55112 -0.53783 -0.53683 -0.53228 -0.53045 -0.52332 -0.52086 -0.51993 -0.51858 -0.44044 -0.42588 -0.41953 -0.41769 -0.39773 -0.39137 -0.38654 -0.38475 -0.36863 -0.33419 -0.32967 -0.32770 -0.32579 -0.32280 -0.31848 -0.31633 -0.31543 -0.31064 0.00337 0.03618 0.04844 0.05201 0.07280 0.08193 0.09132 0.10110 0.10450 0.12046 0.12264 0.13195 0.13627 0.14108 0.14742 0.14939 0.15250 0.16714 0.17828 0.18236 0.18461 0.19426 0.19842 0.20074 0.21441 0.21991 0.22200 0.22898 0.23553 0.24183 0.24605 0.25123 0.25684 0.25885 0.26240 0.27040 0.27106 0.27841 0.28403 0.28464 0.28693 0.29295 0.29976 0.31242 0.31423 0.33279 0.35282 0.41536 0.43418 0.44244 0.44560 0.45328 0.46516 0.47895 0.48506 0.49545 0.50265 0.51006 0.51336 0.51890 0.52059 0.53525 0.54003 0.54522 0.55849 0.56142 0.56595 0.57217 0.58884 0.59532 0.60500 0.60975 0.62834 0.64458 0.65200 0.65710 0.66845 0.67873 0.68654 0.69976 0.70479 0.71964 0.73196 0.73757 0.75729 0.78013 0.79261 0.80341 0.81627 0.83234 0.83346 0.84269 0.84894 0.86025 0.87018 0.87115 0.87807 0.88229 0.89210 0.89395 0.90149 0.90727 0.91293 0.91594 0.92362 0.93441 0.94163 0.95141 0.95553 0.96472 0.97390 0.97910 0.98454 0.99565 1.00964 1.01421 1.02076 1.02533 1.03327 1.03979 1.04178 1.05092 1.05627 1.06626 1.07257 1.08614 1.09436 1.09918 1.10145 1.11698 1.12259 1.13018 1.14321 1.14518 1.16651 1.17833 1.18744 1.19162 1.20604 1.21465 1.22150 1.22927 1.23745 1.25918 1.26904 1.28086 1.29078 1.30113 1.30789 1.32305 1.32951 1.33237 1.34487 1.34769 1.36844 1.38671 1.39490 1.40695 1.42584 1.43598 1.44696 1.46522 1.48311 1.49291 1.50174 1.51952 1.52685 1.54497 1.55122 1.55612 1.56849 1.58136 1.58843 1.59732 1.59952 1.62252 1.64002 1.67056 1.69660 1.71664 1.72842 1.74822 1.75730 1.79194 1.80116 1.81860 1.84526 1.89131 1.91574 1.94590 1.99982 2.03321 2.04507 2.08475 2.11740 2.13862 2.16119 2.19953 2.20902 2.22330 2.22662 2.24571 2.26265 2.28594 2.32660 2.35003 2.36335 2.69390 2.70654 2.73323 2.74291 2.75044 2.76027 2.77163 2.78008 2.79752 2.82316 2.84039 2.85989 2.87310 2.89658 2.94178 2.95594 2.98493 3.02127 3.09336 3.10774 3.11309 3.14491 3.18452 3.18896 3.19693 3.21854 3.22378 3.23935 3.24717 3.25763 3.26131 3.28008 3.31668 3.33094 3.33118 3.36224 3.36904 3.38026 3.38366 3.39569 3.40548 3.40926 3.42119 3.43356 3.45050 3.45229 3.46824 3.47260 3.47801 3.48831 3.50332 3.50486 3.51195 3.51906 3.53736 3.54463 3.54987 3.56099 3.57648 3.58919 3.59195 3.61739 3.64327 3.78669 3.79023 3.83598 3.84286 3.86298 3.87615 3.94121 3.95865 3.97940 4.01924 4.03281 4.04383 4.07260 4.07575 4.12007 4.14402 4.15567 4.15886 4.17290 4.18706 4.19556 4.19821 4.22010 4.22557 4.24030 4.25826 4.29230 4.31384 4.32878 4.34779 4.36334 4.37618 4.38962 4.40554 4.41771 4.43311 4.63669 4.64375 4.64875 4.65124 4.65760 4.73009 4.74832 4.76414 4.77510 4.84213 4.84986 4.85519 4.86892 4.88497 4.89403 4.89769 4.89826 4.90543 5.03444 5.03676 5.04088 5.04806 5.06012 5.14225 5.15226 5.17568 5.18916 5.19108 5.20029 5.21526 5.23040 5.23797 5.24829 5.25567 5.26689 5.26766 5.27391 5.28861 5.29508 5.30469 5.32549 5.33516 5.34365 5.35013 5.36324 5.37072 5.38082 5.38609 5.39428 5.39684 5.41261 5.42554 5.43586 5.44205 5.44713 5.44929 5.45865 5.46378 5.48133 5.51079 5.55402 5.56164 5.57620 5.57994 5.58708 5.59274 5.59862 5.60779 5.61031 5.61925 5.62480 5.63136 5.65852 5.67781 5.68379 5.70281 5.71912 5.74427 5.75080 5.76197 5.78085 5.79167 5.79692 5.82312 5.86371 5.88271 5.90828 5.91254 5.94424 5.95906 6.93506 6.94773 6.95935 6.98083 6.98312 6.98743 6.99569 7.00215 7.01138 7.02638 7.03665 7.05549 7.06022 7.07815 7.11009 7.11792 7.13585 7.18600 14.36643 14.36923 14.37591 14.37848 14.38093 14.38636 14.38727 14.39209 14.39575 14.40006 14.40188 14.40744 14.41635 14.41916 14.43182 14.43670 14.44365 14.45524 14.46525 14.47087 14.47485 14.48225 14.48246 14.48952 14.49903 14.50891 14.52281 14.66995 14.67381 14.67787 14.68210 14.68923 14.69580 14.70665 14.71385 14.72505 15.04918 15.05512 15.06138 15.06656 15.06728 15.07422 15.08064 15.08696 15.08998 50.00864 50.01597 50.03008 50.03949 50.04595 50.06893 50.08116 50.08487 50.10403 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 -0.733691 0.439632 0.303906 0.420036 0.486289 0.427406 -0.723354 0.314897 -0.822101 0.383415 0.430074 0.414939 -0.776997 0.296798 -0.854990 0.419096 -0.882516 0.460361 -0.778978 0.312975 0.483712 -0.808926 0.496346 0.296277 -0.855924 0.428614 0.422704 -0.00000 0.5069 -6.0012 -2.1781 6.4043 -56.8049 -61.3253 -60.9136 -24.8499 12.1393 1.0218 2.8764 -1.6440 -1.2324 -24.8499 12.1393 1.0218 0.6779 -4.6223 15.4318 -5.8728 -32.1483 -28.5182 7.2788 -57.2016 -25.9867 -3.3798 -1099.6498 -868.8736 -629.3726 -167.1097 127.0739 -181.1081 11.7163 42.6544 -2.5726 -315.9605 -295.9483 -241.6577 9.1280 25.8132 -35.4976 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF91 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3543882 RMSD=7.347e-09 Dipole=1.0572179,-0.1005911,-2.2849067 Quadrupole=6.7478287,-6.8120838,0.0642551,18.2781324,-1.8810817,-6.5744102 PG=C01 [X(H18O9)] 0 2.2527913927 0.2261796746 0.6902352962 0 2.0398718144 1.0088847308 0.1350127142 0 3.1738912794 0.3304323902 0.9589235282 0 -1.4948680096 0.5418972435 -1.2875371705 0 -2.0232192303 -0.5786755362 0.5262842546 0 1.793301986 -1.1153096638 -0.483983742 0 1.2675092206 2.2223296994 -0.9460021528 0 1.8100018606 2.8299877245 -1.463342261 0 -0.7466254696 2.5531453536 1.002964882 0 -0.022188062 2.5999391315 0.3499014805 0 0.8278247444 1.6230946879 -1.5905553025 0 -0.4609726874 1.8454316409 1.6193362566 0 -1.810289647 -1.2667724067 1.2059941659 0 -2.6391437814 -1.459002652 1.661883163 0 -2.1720535345 0.7315533006 -0.6061391951 0 -1.7659818535 1.4383150071 -0.0594782707 0 1.4410747277 -1.6870715337 -1.1960955478 0 0.8073494809 -2.2937745306 -0.7545511517 0 -0.0415613283 0.2627816285 -2.3555447213 0 -0.0845193497 0.1708625298 -3.3150631664 0 0.4806752422 -0.509686431 -2.0199038948 0 -0.4230215695 -3.3292778791 0.0540538435 0 -0.9936947766 -2.6378237949 0.459930569 0 -0.9767408616 -3.7554404922 -0.6116961791 0 0.1161590972 0.3282067001 2.511987362 0 0.90892309 0.2258565854 1.9477491763 0 -0.5404664304 -0.2919914646 2.1362536298