Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF111 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:.5814,-2.0919,-.4254;.7376,-1.7974,-1.3485;-.3648,-1.9006,-.2686;-1.2128,-1.7097,3.0998;1.3501,-.9623,.5081;.7356,-.1812,-2.7373;-1.6804,1.2892,-.2081;-.9924,1.3718,-.8968;.3635,1.4145,-2.0953;1.1133,1.6805,-1.5053;-1.1959,1.3663,.6423;.296,2.1086,-2.7599;1.7693,-.2453,1.058;2.441,-.674,1.597;-1.9153,-1.1027,2.8486;-2.0468,-1.2711,1.8942;.9216,-1.1136,-2.9779;.1209,-1.4112,-3.4198;2.3225,1.9937,-.3653;2.2273,1.1711,.1639;1.9251,2.6753,.1859;-2.0236,-1.3298,.0965;-1.9582,-.3567,-.0968;-2.7896,-1.6521,-.3897;-.3481,1.1549,2.219;.4405,.6923,1.8771;-.914,.4287,2.5442; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211502/Gau-21265.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211502/" 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 CONF111 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 1 1 1 2 3 4 5 6 6 7 7 7 8 9 9 10 11 13 13 13 15 15 16 17 19 19 22 22 25 25 2 3 5 17 22 15 13 9 17 8 11 23 9 10 12 19 25 14 20 26 16 27 22 18 20 21 23 24 26 27 0.9814 0.9779 1.6548 1.7766 1.7918 0.9618 0.996 1.7598 0.9807 0.977 0.9819 1.6728 1.8101 0.9904 0.9634 1.6911 1.8025 0.9621 1.7364 1.8209 0.978 1.8549 1.7988 0.9618 0.9828 0.9625 0.9943 0.9629 0.9761 0.9764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 6 6 6 8 8 10 5 5 5 14 14 20 4 4 16 2 2 6 10 10 20 3 3 3 16 16 23 11 11 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 5 5 11 23 23 8 10 12 10 12 12 14 20 26 20 26 26 16 27 27 6 18 18 20 21 21 16 23 24 23 24 24 26 27 27 104.253 104.5816 103.0306 104.8552 104.3032 95.8318 112.2428 107.5018 114.6143 100.3107 114.9128 105.6945 106.4013 114.4498 108.1766 117.8925 119.1352 90.2338 104.1465 99.7651 93.1287 96.968 102.4794 104.4221 97.9706 102.8258 104.1488 103.0623 102.1954 121.8001 99.395 120.356 106.3609 97.4281 96.0803 103.4422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 9 7 9 7 15 13 7 13 15 1 1 1 9 7 9 7 15 13 7 13 15 2 3 5 6 8 10 11 16 20 23 26 27 2 3 5 6 8 10 11 16 20 23 26 27 17 22 13 17 9 19 25 22 19 22 25 25 17 22 13 17 9 19 25 22 19 22 25 25 7 6 4 3 1 1 1 13 6 2 4 1 7 6 4 3 1 1 1 13 6 2 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.0424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.158 179.1813 172.7989 175.4222 173.8399 171.0796 169.6223 175.3154 178.1403 178.0486 169.3923 179.6422 187.7455 183.2689 181.7732 181.9999 183.3318 186.9922 185.5096 171.4465 170.467 187.5069 177.0191 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 2 2 2 3 3 3 3 3 5 5 2 2 2 5 5 5 11 11 11 23 23 23 8 8 8 11 11 11 8 8 23 23 8 8 10 10 12 12 6 6 8 8 12 12 5 5 14 14 26 26 5 5 14 14 20 20 4 4 4 27 27 27 4 4 16 16 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 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 17 17 17 17 22 22 22 22 22 22 9 9 9 9 9 9 22 22 22 22 22 22 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 22 22 22 22 22 22 25 25 25 25 14 20 26 14 20 26 6 18 6 18 16 23 24 16 23 24 6 10 12 6 10 12 3 16 24 3 16 24 26 27 26 27 2 18 2 18 2 18 20 21 20 21 20 21 10 21 10 21 10 21 11 27 11 27 11 27 3 23 24 3 23 24 11 26 11 26 -120.8645 12.1651 109.8127 130.8625 -96.1079 1.5397 64.1275 -41.8291 -42.2724 -148.229 -158.3064 -56.3741 61.2566 -50.9143 51.0179 168.6487 102.8952 -10.1519 -123.1217 3.9424 -109.1047 137.9254 31.5096 135.6816 -98.7958 -74.5366 29.6353 155.158 -32.4074 -136.2465 72.0672 -31.7719 -41.0684 62.5143 66.9025 170.4852 -174.9918 -71.4091 -53.514 -159.3971 62.1807 -43.7025 -177.9799 76.1369 25.7485 129.5269 153.8722 -102.3494 -83.0401 20.7383 -50.573 46.2754 -171.5894 -74.741 64.9885 161.8368 -24.18 -127.9777 117.3072 74.8448 -28.9529 -143.6679 130.5414 32.7871 26.262 -71.4923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 607.7400541558 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= 1.96D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 21 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00164 0.00249 0.00263 0.00315 0.00375 0.00392 0.00433 0.00482 0.00581 0.00645 0.00876 0.00913 0.01205 0.01313 0.01731 0.02755 0.03006 0.03208 0.03381 0.03917 0.04012 0.04063 0.04228 0.04316 0.04446 0.04570 0.04744 0.04784 0.05014 0.05132 0.05295 0.05448 0.05567 0.05750 0.05921 0.06028 0.06121 0.06170 0.06265 0.06345 0.06469 0.06598 0.06728 0.06934 0.06977 0.07107 0.07223 0.07452 0.07729 0.08042 0.08210 0.08508 0.09345 0.09772 0.09889 0.10499 0.42141 0.43150 0.44906 0.47736 0.48171 0.48541 0.49019 0.49855 0.49898 0.50039 0.51027 0.53118 0.54784 0.54882 0.54995 0.55064 0.55098 0.64017 -2.61218505e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 1.85581 1.85111 3.24419 3.41052 3.44083 1.82358 1.87488 3.36603 1.85775 1.85056 1.85671 3.28525 3.45369 1.86851 1.82415 3.28737 3.45859 1.82338 3.33118 3.44199 1.85475 3.49290 3.40912 1.82384 1.85990 1.82411 1.87155 1.82376 1.85044 1.85105 1.82457 1.83548 1.83038 1.83505 1.88946 1.66576 1.88386 1.84159 2.04079 1.76344 2.04944 1.85125 1.85910 1.96356 1.85562 2.07052 2.10536 1.59543 1.83596 1.91897 1.64233 1.73129 1.90499 1.83390 1.76447 1.89964 1.83434 1.83009 1.73605 2.10823 1.74210 2.11533 1.85756 1.70969 1.68206 1.81746 3.07070 3.07875 3.12073 3.02515 3.07815 2.99709 3.01107 2.99933 3.04591 3.09831 3.13795 3.00819 3.09927 3.26513 3.23081 3.22833 3.17668 3.17458 3.27113 3.29809 3.08805 2.93533 3.27909 3.03321 -2.12241 0.19763 1.88863 2.25558 -1.70757 -0.01657 1.08831 -0.81578 -0.81389 -2.71798 -2.71131 -0.93023 1.07449 -0.81507 0.96600 2.97072 1.78265 -0.13478 -2.13848 0.03861 -1.87882 2.40066 0.55629 2.39703 -1.67343 -1.30181 0.53893 2.75165 -0.60943 -2.43627 1.28816 -0.53868 -0.65870 1.29379 1.19209 -3.13861 -3.03599 -1.08351 -1.01397 -2.92282 0.91392 -0.99493 3.07375 1.16490 0.52793 2.48384 2.71475 -1.61253 -1.35318 0.60273 -0.88154 0.81756 -2.99389 -1.29480 1.09890 2.79799 -0.74426 -2.51274 1.77166 1.17403 -0.59446 -2.59324 2.40894 0.69359 0.54822 -1.16712 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00004 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00003 -0.00003 0.00040 0.00008 0.00019 -0.00004 -0.00007 0.00026 -0.00006 -0.00004 -0.00003 0.00049 0.00010 -0.00003 -0.00002 -0.00003 0.00021 -0.00003 0.00047 0.00044 -0.00002 -0.00025 -0.00015 -0.00003 -0.00006 -0.00003 -0.00007 -0.00001 -0.00007 -0.00002 0.00010 -0.00020 -0.00047 0.00004 -0.00010 -0.00021 -0.00005 -0.00006 -0.00004 0.00012 -0.00005 0.00011 0.00009 -0.00013 0.00013 0.00010 0.00001 -0.00025 0.00015 -0.00015 -0.00031 -0.00026 -0.00027 0.00013 -0.00024 0.00007 0.00009 0.00010 -0.00021 0.00006 0.00007 -0.00010 0.00006 -0.00029 0.00007 0.00011 0.00037 0.00029 -0.00013 0.00029 0.00030 -0.00016 0.00015 0.00040 0.00031 -0.00006 -0.00039 0.00048 -0.00012 -0.00061 0.00007 0.00022 0.00007 0.00018 0.00005 0.00010 0.00038 -0.00010 -0.00013 -0.00017 -0.00003 0.00013 -0.00016 0.00010 0.00027 -0.00003 -0.00098 -0.00100 -0.00051 -0.00054 0.00034 0.00044 0.00045 0.00014 0.00023 0.00025 -0.00028 -0.00027 -0.00043 -0.00010 -0.00009 -0.00025 -0.00015 -0.00008 -0.00012 -0.00009 -0.00002 -0.00006 0.00058 0.00048 0.00043 0.00032 0.00045 0.00017 0.00056 0.00028 0.00055 0.00027 -0.00009 -0.00008 -0.00016 -0.00015 -0.00013 -0.00012 -0.00002 0.00011 0.00002 0.00014 -0.00011 0.00002 -0.00008 -0.00006 -0.00023 -0.00020 -0.00024 -0.00021 -0.00030 -0.00013 -0.00018 -0.00049 -0.00032 -0.00036 0.00034 0.00060 0.00026 0.00051 0.00001 -0.00001 0.00019 -0.00019 -0.00006 -0.00001 -0.00002 -0.00029 0.00001 0.00001 -0.00000 0.00026 -0.00047 -0.00004 -0.00001 0.00015 -0.00019 -0.00001 -0.00025 0.00007 0.00000 -0.00028 -0.00018 -0.00001 0.00001 -0.00001 -0.00005 -0.00001 -0.00002 0.00001 0.00002 -0.00019 -0.00040 0.00001 -0.00013 0.00015 0.00010 -0.00001 -0.00013 0.00016 -0.00012 0.00005 0.00001 -0.00009 0.00011 0.00008 0.00001 -0.00012 -0.00004 -0.00021 -0.00016 -0.00004 -0.00033 -0.00002 0.00003 0.00010 -0.00000 0.00021 -0.00010 -0.00006 0.00016 -0.00021 0.00004 -0.00028 0.00013 -0.00003 0.00010 0.00015 -0.00007 -0.00005 -0.00006 0.00009 0.00002 0.00009 -0.00020 0.00017 -0.00018 0.00002 0.00027 -0.00016 -0.00026 0.00002 0.00014 0.00021 0.00021 -0.00026 -0.00005 -0.00036 -0.00024 0.00007 -0.00032 -0.00030 -0.00035 -0.00018 -0.00015 -0.00020 -0.00018 -0.00006 0.00027 0.00040 0.00042 0.00062 0.00061 0.00013 0.00033 0.00033 0.00025 0.00019 0.00009 0.00015 0.00009 -0.00002 -0.00012 0.00008 -0.00013 -0.00014 0.00006 -0.00015 0.00006 0.00010 -0.00005 -0.00000 -0.00027 -0.00066 -0.00007 -0.00046 -0.00008 -0.00047 -0.00014 -0.00016 0.00001 -0.00001 -0.00007 -0.00009 -0.00000 0.00009 -0.00002 0.00007 -0.00004 0.00005 0.00019 0.00028 0.00014 0.00023 0.00010 0.00020 0.00031 0.00031 0.00016 0.00006 0.00006 -0.00009 -0.00031 -0.00006 -0.00018 0.00007 -0.00002 -0.00004 0.00058 -0.00011 0.00013 -0.00005 -0.00009 -0.00004 -0.00005 -0.00003 -0.00003 0.00075 -0.00037 -0.00006 -0.00003 0.00012 0.00002 -0.00004 0.00022 0.00050 -0.00002 -0.00053 -0.00033 -0.00004 -0.00005 -0.00004 -0.00012 -0.00002 -0.00009 -0.00001 0.00012 -0.00039 -0.00087 0.00005 -0.00023 -0.00005 0.00005 -0.00007 -0.00017 0.00028 -0.00017 0.00017 0.00011 -0.00022 0.00024 0.00018 0.00002 -0.00037 0.00012 -0.00037 -0.00047 -0.00030 -0.00060 0.00011 -0.00021 0.00017 0.00009 0.00031 -0.00031 0.00000 0.00022 -0.00031 0.00010 -0.00057 0.00020 0.00009 0.00047 0.00044 -0.00020 0.00025 0.00024 -0.00007 0.00017 0.00050 0.00011 0.00011 -0.00058 0.00050 0.00015 -0.00077 -0.00019 0.00025 0.00021 0.00040 0.00027 -0.00016 0.00034 -0.00045 -0.00037 -0.00010 -0.00036 -0.00016 -0.00051 -0.00008 0.00012 -0.00023 -0.00116 -0.00106 -0.00024 -0.00014 0.00076 0.00105 0.00106 0.00027 0.00056 0.00057 -0.00003 -0.00008 -0.00034 0.00005 -0.00001 -0.00027 -0.00027 0.00001 -0.00025 -0.00023 0.00004 -0.00021 0.00064 0.00058 0.00038 0.00032 0.00017 -0.00049 0.00049 -0.00018 0.00047 -0.00020 -0.00023 -0.00023 -0.00015 -0.00016 -0.00021 -0.00021 -0.00002 0.00019 -0.00001 0.00021 -0.00015 0.00006 0.00011 0.00022 -0.00009 0.00002 -0.00013 -0.00002 0.00001 0.00018 -0.00002 -0.00043 -0.00026 -0.00045 0.00002 0.00053 0.00007 0.00058 1.85579 1.85107 3.24477 3.41041 3.44096 1.82353 1.87479 3.36599 1.85770 1.85053 1.85667 3.28601 3.45332 1.86844 1.82412 3.28749 3.45861 1.82334 3.33140 3.44249 1.85473 3.49238 3.40879 1.82380 1.85985 1.82407 1.87144 1.82374 1.85035 1.85104 1.82469 1.83509 1.82951 1.83510 1.88923 1.66571 1.88391 1.84152 2.04062 1.76372 2.04928 1.85142 1.85920 1.96334 1.85585 2.07070 2.10537 1.59506 1.83608 1.91860 1.64186 1.73099 1.90439 1.83401 1.76426 1.89982 1.83443 1.83040 1.73574 2.10823 1.74232 2.11503 1.85766 1.70912 1.68226 1.81755 3.07117 3.07919 3.12053 3.02540 3.07839 2.99702 3.01124 2.99982 3.04602 3.09841 3.13737 3.00868 3.09941 3.26436 3.23062 3.22858 3.17689 3.17498 3.27139 3.29793 3.08839 2.93487 3.27872 3.03311 -2.12277 0.19746 1.88812 2.25551 -1.70745 -0.01679 1.08715 -0.81684 -0.81413 -2.71812 -2.71054 -0.92918 1.07555 -0.81480 0.96656 2.97130 1.78263 -0.13487 -2.13883 0.03866 -1.87883 2.40039 0.55602 2.39704 -1.67368 -1.30205 0.53897 2.75144 -0.60879 -2.43570 1.28855 -0.53836 -0.65852 1.29330 1.19258 -3.13879 -3.03552 -1.08370 -1.01420 -2.92306 0.91376 -0.99509 3.07354 1.16468 0.52791 2.48403 2.71474 -1.61232 -1.35333 0.60279 -0.88143 0.81778 -2.99398 -1.29477 1.09876 2.79797 -0.74425 -2.51257 1.77164 1.17360 -0.59472 -2.59369 2.40896 0.69412 0.54830 -1.16654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.001408 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.294421e-07 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 1 1 1 2 3 4 5 6 6 7 7 7 8 9 9 10 11 13 13 13 15 15 16 17 19 19 22 22 25 25 2 3 5 17 22 15 13 9 17 8 11 23 9 10 12 19 25 14 20 26 16 27 22 18 20 21 23 24 26 27 0.9821 0.9796 1.7168 1.8048 1.8208 0.965 0.9921 1.7812 0.9831 0.9793 0.9825 1.7385 1.8276 0.9888 0.9653 1.7396 1.8302 0.9649 1.7628 1.8214 0.9815 1.8484 1.804 0.9651 0.9842 0.9653 0.9904 0.9651 0.9792 0.9795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 6 6 6 8 8 10 5 5 5 14 14 20 4 4 16 2 2 6 10 10 20 3 3 3 16 16 23 11 11 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 5 5 11 23 23 8 10 12 10 12 12 14 20 26 20 26 26 16 27 27 6 18 18 20 21 21 16 23 24 23 24 24 26 27 27 104.5402 105.1651 104.8729 105.1404 108.2581 95.4412 107.9374 105.5152 116.9289 101.0374 117.4245 106.069 106.5184 112.5037 106.319 118.6318 120.6282 91.4113 105.1929 109.9489 94.0984 99.1958 109.1479 105.0747 101.0967 108.8415 105.1 104.8563 99.4683 120.7925 99.815 121.1997 106.4303 97.9581 96.375 104.1328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 1 9 7 9 7 15 13 7 13 15 1 1 1 9 7 9 7 15 13 7 13 2 3 5 6 8 10 11 16 20 23 26 27 2 3 5 6 8 10 11 16 20 23 26 17 22 13 17 9 19 25 22 19 22 25 25 17 22 13 17 9 19 25 22 19 22 25 7 6 4 3 1 1 1 13 6 2 4 1 7 6 4 3 1 1 1 13 6 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.3994 178.8045 173.3282 176.3651 171.7208 172.5218 171.8489 174.5178 177.5198 179.7912 172.3563 177.5749 187.078 185.112 184.9699 182.0101 181.8901 187.4219 188.9664 176.9325 168.1819 187.8782 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 2 2 2 3 3 3 3 3 5 5 2 2 2 5 5 5 11 11 11 23 23 23 8 8 8 11 11 11 8 8 23 23 8 8 10 10 12 12 6 6 8 8 12 12 5 5 14 14 26 26 5 5 14 14 20 20 4 4 4 27 27 27 4 4 16 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 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 17 17 17 17 22 22 22 22 22 22 9 9 9 9 9 9 22 22 22 22 22 22 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 22 22 22 22 22 22 25 25 25 14 20 26 14 20 26 6 18 6 18 16 23 24 16 23 24 6 10 12 6 10 12 3 16 24 3 16 24 26 27 26 27 2 18 2 18 2 18 20 21 20 21 20 21 10 21 10 21 10 21 11 27 11 27 11 27 3 23 24 3 23 24 11 26 11 -121.605 11.3231 108.2105 129.2354 -97.8365 -0.9491 62.3557 -46.7408 -46.6323 -155.7288 -155.3464 -53.2985 61.5639 -46.7003 55.3476 170.21 102.1384 -7.7225 -122.5261 2.2123 -107.6485 137.5478 31.8733 137.3399 -95.8804 -74.5883 30.8783 157.658 -34.918 -139.5882 73.8064 -30.8639 -37.7406 74.1286 68.3016 -179.8292 -173.9495 -62.0804 -58.0964 -167.4654 52.3635 -57.0055 176.1127 66.7437 30.2481 142.3134 155.5437 -92.391 -77.5313 34.5339 -50.5084 46.8425 -171.5373 -74.1864 62.9622 160.3131 -42.6429 -143.9697 101.5086 67.2668 -34.0599 -148.5817 138.0221 39.7398 31.411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0258615929 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:.5813,-2.0919,-.4254;.7376,-1.7974,-1.3485;-.3648,-1.9006,-.2686;-1.2128,-1.7097,3.0998;1.3501,-.9623,.5081;.7356,-.1812,-2.7373;-1.6804,1.2892,-.2081;-.9924,1.3718,-.8968;.3635,1.4145,-2.0953;1.1133,1.6805,-1.5053;-1.1959,1.3663,.6423;.296,2.1087,-2.7599;1.7693,-.2453,1.058;2.441,-.674,1.597;-1.9153,-1.1027,2.8486;-2.0468,-1.2711,1.8942;.9216,-1.1136,-2.9778;.1209,-1.4112,-3.4198;2.3225,1.9937,-.3653;2.2272,1.1711,.1639;1.9251,2.6753,.1859;-2.0236,-1.3298,.0966;-1.9582,-.3567,-.0968;-2.7896,-1.6521,-.3897;-.3481,1.1549,2.219;.4405,.6923,1.8771;-.914,.4287,2.5442; 0.000000 0.981391 0.000000 0.977934 1.546630 0.000000 3.973939 4.857853 3.478737 0.000000 1.654844 2.125882 2.103482 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3.681809 5.511838 3.333045 3.985822 5.379426 5.500411 3.040964 6.210628 4.039044 4.537098 0.978028 0.000000 2.754565 1.776603 3.100679 6.469052 3.515435 0.980707 4.496128 3.764453 2.735240 3.164139 4.872313 3.289618 4.214279 4.840596 6.480405 5.707275 0.000000 3.105052 2.195399 3.225729 6.661284 4.140134 1.535133 4.566377 3.917912 3.130162 3.769434 5.094082 3.585483 4.911884 5.576272 6.598031 5.740816 0.961772 0.000000 4.441511 4.225001 4.732453 6.182204 3.232027 3.588123 4.067459 3.414301 2.676895 1.691090 3.713165 3.139052 2.710119 3.313833 6.154310 5.903791 4.294533 5.076443 0.000000 3.701776 3.649376 4.042374 5.362079 2.332162 3.531354 3.927120 3.395790 2.938805 2.070387 3.461900 3.627259 1.736430 2.346052 5.434926 5.217818 4.098156 4.893637 0.982758 0.000000 4.990528 4.875367 5.137004 6.129033 3.696816 4.256677 3.882803 3.373839 3.038368 2.123372 3.414966 3.413531 3.052013 3.670922 6.009329 5.853920 5.037036 5.740690 0.962453 1.534452 0.000000 2.763815 3.151312 1.791815 3.133868 3.418517 4.118622 2.658904 3.057615 4.246611 4.633316 2.872677 5.036135 4.060302 4.755422 2.763528 1.798756 4.262945 4.119470 5.490635 4.932382 5.625013 0.000000 3.093228 3.302968 2.225319 3.550271 3.417239 3.776174 1.672823 2.135521 3.538545 3.945590 2.023898 4.272126 3.903800 4.724690 3.038718 2.192751 4.143248 4.059185 4.890824 4.463144 4.934805 0.994337 0.000000 3.399659 3.658049 2.440480 3.829661 4.291739 4.483474 3.148689 3.554021 4.717521 5.251931 3.565942 5.411247 4.985762 5.680044 3.398954 2.431695 4.556449 4.208354 6.278955 5.783180 6.425378 0.962850 1.566894 0.000000 4.289323 4.756182 3.940091 3.119211 3.208343 5.246324 2.771994 3.189090 4.380230 4.035068 1.802550 5.110091 2.791350 3.392764 2.819506 2.979404 5.810758 6.212927 3.809674 3.294806 3.407658 3.672311 3.200005 4.543725 0.000000 3.615722 4.085510 3.460624 3.161947 2.332244 4.705636 3.033654 3.195281 4.038265 3.587450 2.157972 4.850626 1.820912 2.438712 3.117031 3.168946 5.202267 5.708280 3.203701 2.521252 2.999407 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0.5035692 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.12D-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 -9.72852850e-01 -8.16230257e-01 1.67262524e-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 0.001282105 -0.002097114 0.000372888 0.000514855 0.000141491 -0.001305681 -0.002652615 0.000091534 0.000700815 0.002169086 -0.002593061 0.002055485 0.000382688 -0.000118242 0.000259248 -0.000601731 0.003204716 0.000922976 -0.002169367 0.001259704 0.000266579 0.001883484 0.000597819 -0.002421301 -0.001019859 -0.000810074 -0.000459679 0.000543147 0.000050045 -0.000067088 0.000466016 0.000264979 0.001375734 -0.000517763 0.001370462 -0.001670566 -0.000340630 0.001725100 0.000099477 0.001948297 -0.001218817 0.001667924 -0.001634986 0.002272711 0.002121773 -0.000443433 -0.000523927 -0.003533602 0.002969767 -0.001572385 0.000093704 -0.002471891 -0.001795363 -0.002461611 0.002013003 0.000276775 -0.001711779 -0.000528305 -0.002244836 0.001405146 -0.000534092 0.003138513 0.001838781 0.000405159 -0.000496655 0.001396193 -0.000685194 -0.000356441 -0.000346425 -0.001474428 -0.001106572 -0.001066874 -0.000528881 0.003353290 0.000625179 0.002808933 -0.001230120 -0.001278425 -0.001783365 -0.001583530 0.001121128 0.003533602 0.001559784 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.327368273998 -688.327369537883 -0.000001263885 -688.327369535880 0.000000002003 -688.327369554578 -0.000000018698 -688.327369554908 -0.000000000331 -688.327369554971 -0.000000000062 -688.327369555 6 6.859631174581e+02 -2.826592171703e+03 8.527771843461e+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) PT7431.600S Sat Oct 1 13:28:01 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 -0.792345 0.410511 0.398087 0.304446 0.413917 0.407666 -0.777635 0.394472 -0.773406 0.446692 0.383201 0.338847 -0.772515 0.339639 -0.694520 0.388442 -0.720345 0.306800 -0.711518 0.413115 0.305595 -0.760705 0.414567 0.336813 -0.788851 0.398910 0.390121 -0.00000 -19.13006 -19.12883 -19.12827 -19.12499 -19.12290 -19.12283 -19.11289 -19.11264 -19.11084 -1.02843 -1.02227 -1.01890 -1.01306 -1.00890 -1.00581 -0.99960 -0.99271 -0.98896 -0.54476 -0.54281 -0.53734 -0.53179 -0.52981 -0.52870 -0.52434 -0.52047 -0.51845 -0.43333 -0.42719 -0.42695 -0.40419 -0.40285 -0.39546 -0.38769 -0.38360 -0.37053 -0.33141 -0.32706 -0.32646 -0.32386 -0.32099 -0.32071 -0.31803 -0.31705 -0.31123 0.00368 0.03561 0.04341 0.05611 0.07124 0.08165 0.08420 0.10387 0.10683 0.11834 0.12938 0.13263 0.13943 0.14071 0.14570 0.15254 0.15369 0.16400 0.16930 0.17322 0.18673 0.18931 0.20263 0.20895 0.21215 0.21616 0.21850 0.22388 0.22977 0.23675 0.24746 0.24937 0.25983 0.26367 0.27181 0.27368 0.27602 0.27783 0.28515 0.28872 0.29430 0.29714 0.30022 0.30785 0.32458 0.34519 0.37444 0.39970 0.41005 0.45489 0.45994 0.46587 0.47061 0.49942 0.50749 0.51156 0.52564 0.54533 0.55368 0.56255 0.57169 0.57586 0.58601 0.59322 0.60241 0.61403 0.62808 0.64496 0.64942 0.65398 0.67889 0.69502 0.92461 0.94577 0.96858 0.97067 0.98001 0.98447 0.99857 1.00816 1.01328 1.01797 1.03889 1.04406 1.04904 1.05658 1.06323 1.07148 1.07747 1.08423 1.09518 1.09872 1.10007 1.11086 1.11869 1.12199 1.13644 1.15188 1.16568 1.22084 1.23579 1.24689 1.26960 1.27429 1.28303 1.28993 1.29530 1.31562 1.32393 1.32901 1.35056 1.35438 1.36857 1.37175 1.38049 1.39582 1.40439 1.42187 1.44785 1.46160 1.46630 1.48137 1.49095 1.52359 1.53358 1.55192 1.58577 1.59207 1.60654 1.62373 1.62881 1.64203 1.66159 1.67392 1.68619 1.71868 1.74508 1.74966 1.76617 1.77345 1.78213 1.80528 1.81797 1.85797 2.01636 2.02583 2.03277 2.04129 2.04967 2.05110 2.24124 2.26152 2.27184 2.30254 2.31498 2.32559 2.34489 2.35876 2.37483 2.39479 2.43328 2.46398 2.56581 2.57090 2.58340 2.58985 2.61029 2.62299 2.68052 2.69279 2.70618 2.72166 2.73613 2.75804 2.77094 2.77704 2.79026 2.81145 2.83162 2.86552 3.06933 3.06992 3.08043 3.08854 3.09660 3.10021 3.10171 3.11510 3.12017 3.12417 3.14502 3.15124 3.15826 3.16376 3.16997 3.19110 3.19585 3.20675 3.29294 3.30882 3.31202 3.31624 3.32549 3.32695 3.33713 3.34946 3.36547 3.67754 3.69183 3.70296 3.71268 3.71451 3.73331 3.74884 3.76080 3.77465 3.90395 3.90614 3.90864 3.91662 3.92850 3.93325 3.94103 3.94964 3.95858 4.99992 5.01056 5.01180 5.03507 5.03986 5.04760 5.05374 5.06391 5.07035 5.34443 5.37612 5.39993 5.40234 5.43623 5.44951 5.47362 5.47896 5.50359 5.64929 5.65116 5.65783 5.67073 5.67562 5.67861 5.73485 5.74690 5.76325 49.87525 49.88113 49.88917 49.91160 49.91891 49.92905 49.93572 49.95277 49.97537 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 -0.783612 0.407933 0.391678 0.314420 0.397269 0.405891 -0.764481 0.388871 -0.751546 0.432256 0.371557 0.338258 -0.749305 0.338389 -0.717465 0.391529 -0.732752 0.314359 -0.729477 0.419250 0.312339 -0.731568 0.395053 0.336070 -0.786318 0.393344 0.398059 0.00000 -9.00185228e-01 -8.76723756e-01 -9.85208858e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2880 -2.2284 -0.0250 3.1940 -69.4758 -51.5568 -61.4445 -7.8963 -21.9351 -12.3683 -8.6501 9.2689 -0.6188 -7.8963 -21.9351 -12.3683 -19.5228 -39.8744 -24.5053 -14.8237 -26.5119 12.0597 -9.0233 21.6335 20.0813 -9.4138 -1740.3389 -681.7578 -572.0101 -25.4561 -260.8441 -51.1661 -61.4413 -78.5067 -78.0910 -397.7535 -279.4124 -233.8267 -16.1224 -32.9267 -16.2601 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3273696 7.689E-9 1.913E-5 -5.2073015,2.0444252,3.1628763,9.3556317,15.2293747,-9.4551275 C01[X(H18O9)] 0.1300501 -0.3855438 -1.1889146 -0.000021019 -0.000052636 -0.000043503 0.000004374 0.000018283 -0.000010517 0.000018631 0.000026814 0.000001399 -0.000000550 0.000006023 -0.000012360 0.000003154 0.000044113 -0.000002591 -0.000000726 0.000017553 -0.000001444 0.000012554 0.000012624 0.000020976 0.000005229 -0.000003508 -0.000019770 0.000004536 0.000011104 0.000053936 -0.000018578 -0.000017275 -0.000037660 0.000016824 0.000009740 0.000001103 -0.000014018 -0.000007186 0.000007723 0.000021075 -0.000020160 0.000007031 -0.000013896 0.000004812 -0.000012008 0.000012336 -0.000019282 0.000004654 -0.000003928 -0.000002225 -0.000003786 -0.000007047 0.000019347 -0.000008686 0.000002782 0.000006354 0.000022174 -0.000030490 0.000020049 0.000016573 -0.000004570 -0.000008855 0.000005211 0.000016505 -0.000014353 0.000000280 0.000005544 0.000042370 0.000013746 0.000008717 -0.000058729 -0.000017055 0.000008009 -0.000009341 0.000018905 -0.000005376 -0.000020954 0.000006461 -0.000024251 0.000015495 -0.000017751 0.000004178 -0.000020178 0.000006957 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:.5888,-2.0868,-.4279;.7132,-1.7695,-1.3489;-.3606,-1.934,-.2413;-1.5367,-1.7531,3.3169;1.4194,-.9501,.5546;.6955,-.1152,-2.782;-1.6777,1.2375,-.2265;-1.004,1.363,-.9261;.332,1.5153,-2.1638;1.098,1.7562,-1.5869;-1.1847,1.3088,.6203;.2555,2.223,-2.8158;1.8346,-.2337,1.1012;2.5247,-.6552,1.6276;-2.0305,-1.0374,2.8985;-2.1003,-1.2915,1.953;.927,-1.0479,-2.9893;.2194,-1.3597,-3.5669;2.3945,1.9618,-.4453;2.2507,1.1882,.146;2.2082,2.7347,.1021;-2.063,-1.4234,.1542;-2.0049,-.4639,-.0843;-2.8129,-1.7817,-.3364;-.3375,1.1148,2.231;.4638,.6538,1.908;-.9085,.3938,2.5681; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF111 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:.5888,-2.0868,-.4279;.7132,-1.7695,-1.3489;-.3606,-1.934,-.2413;-1.5367,-1.7531,3.3169;1.4194,-.9501,.5546;.6955,-.1152,-2.782;-1.6777,1.2375,-.2265;-1.004,1.363,-.9261;.332,1.5153,-2.1638;1.098,1.7562,-1.5869;-1.1847,1.3088,.6203;.2555,2.223,-2.8158;1.8346,-.2337,1.1012;2.5247,-.6552,1.6276;-2.0305,-1.0374,2.8985;-2.1003,-1.2915,1.953;.927,-1.0479,-2.9893;.2194,-1.3597,-3.5669;2.3945,1.9618,-.4453;2.2507,1.1882,.146;2.2082,2.7347,.1021;-2.063,-1.4234,.1542;-2.0049,-.4639,-.0843;-2.8129,-1.7817,-.3364;-.3375,1.1148,2.231;.4638,.6538,1.908;-.9085,.3938,2.5681; Optimization 9Agua-solo CONF111 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/CONF111/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 1 1 1 2 3 4 5 6 6 7 7 7 8 9 9 10 11 13 13 13 15 15 16 17 19 19 22 22 25 25 2 3 5 17 22 15 13 9 17 8 11 23 9 10 12 19 25 14 20 26 16 27 22 18 20 21 23 24 26 27 0.9821 0.9796 1.7168 1.8048 1.8208 0.965 0.9921 1.7812 0.9831 0.9793 0.9825 1.7385 1.8276 0.9888 0.9653 1.7396 1.8302 0.9649 1.7628 1.8214 0.9815 1.8484 1.804 0.9651 0.9842 0.9653 0.9904 0.9651 0.9792 0.9795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 6 6 6 8 8 10 5 5 5 14 14 20 4 4 16 2 2 6 10 10 20 3 3 3 16 16 23 11 11 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 5 5 11 23 23 8 10 12 10 12 12 14 20 26 20 26 26 16 27 27 6 18 18 20 21 21 16 23 24 23 24 24 26 27 27 104.5402 105.1651 104.8729 105.1404 108.2581 95.4412 107.9374 105.5152 116.9289 101.0374 117.4245 106.069 106.5184 112.5037 106.319 118.6318 120.6282 91.4113 105.1929 109.9489 94.0984 99.1958 109.1479 105.0747 101.0967 108.8415 105.1 104.8563 99.4683 120.7925 99.815 121.1997 106.4303 97.9581 96.375 104.1328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 9 7 9 7 15 13 7 13 15 1 1 1 9 7 9 7 15 13 7 13 15 2 3 5 6 8 10 11 16 20 23 26 27 2 3 5 6 8 10 11 16 20 23 26 27 17 22 13 17 9 19 25 22 19 22 25 25 17 22 13 17 9 19 25 22 19 22 25 25 7 6 4 3 1 1 1 13 6 2 4 1 7 6 4 3 1 1 1 13 6 2 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.9384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3994 178.8045 173.3282 176.3651 171.7208 172.5218 171.8489 174.5178 177.5198 179.7912 172.3563 177.5749 187.078 185.112 184.9699 182.0101 181.8901 187.4219 188.9664 176.9325 168.1819 187.8782 173.7901 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 2 2 2 3 3 3 3 3 5 5 2 2 2 5 5 5 11 11 11 23 23 23 8 8 8 11 11 11 8 8 23 23 8 8 10 10 12 12 6 6 8 8 12 12 5 5 14 14 26 26 5 5 14 14 20 20 4 4 4 27 27 27 4 4 16 16 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 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 17 17 17 17 22 22 22 22 22 22 9 9 9 9 9 9 22 22 22 22 22 22 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 22 22 22 22 22 22 25 25 25 25 14 20 26 14 20 26 6 18 6 18 16 23 24 16 23 24 6 10 12 6 10 12 3 16 24 3 16 24 26 27 26 27 2 18 2 18 2 18 20 21 20 21 20 21 10 21 10 21 10 21 11 27 11 27 11 27 3 23 24 3 23 24 11 26 11 26 -121.605 11.3231 108.2105 129.2354 -97.8365 -0.9491 62.3557 -46.7408 -46.6323 -155.7288 -155.3464 -53.2985 61.5639 -46.7003 55.3476 170.21 102.1384 -7.7225 -122.5261 2.2123 -107.6485 137.5478 31.8733 137.3399 -95.8804 -74.5883 30.8783 157.658 -34.918 -139.5882 73.8064 -30.8639 -37.7406 74.1286 68.3016 -179.8292 -173.9495 -62.0804 -58.0964 -167.4654 52.3635 -57.0055 176.1127 66.7437 30.2481 142.3134 155.5437 -92.391 -77.5313 34.5339 -50.5084 46.8425 -171.5373 -74.1864 62.9622 160.3131 -42.6429 -143.9697 101.5086 67.2668 -34.0599 -148.5817 138.0221 39.7398 31.411 -66.8713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00063 0.00081 0.00120 0.00134 0.00166 0.00203 0.00218 0.00239 0.00292 0.00329 0.00339 0.00418 0.00439 0.00468 0.00507 0.00548 0.00575 0.00627 0.00649 0.00713 0.00834 0.00881 0.00935 0.00977 0.00988 0.01077 0.01112 0.01133 0.01199 0.01245 0.01291 0.01308 0.01325 0.01362 0.01412 0.01445 0.01480 0.01520 0.01574 0.01619 0.01692 0.01769 0.01859 0.01931 0.01952 0.02020 0.02044 0.04085 0.04301 0.04311 0.04566 0.04714 0.05389 0.05512 0.06120 0.06208 0.37167 0.37583 0.39577 0.43029 0.43321 0.43913 0.44277 0.45036 0.45141 0.45254 0.45795 0.47331 0.52661 0.52664 0.52668 0.52683 0.52718 0.52727 Angle between quadratic step and forces= 69.75 degrees. 1 2 3 0.00405437 0.00001089 0.00000000 0.00000728 0.00000208 0.00000208 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 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 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 1.85581 1.85111 3.24419 3.41052 3.44083 1.82358 1.87488 3.36603 1.85775 1.85056 1.85671 3.28525 3.45369 1.86851 1.82415 3.28737 3.45859 1.82338 3.33118 3.44199 1.85475 3.49290 3.40912 1.82384 1.85990 1.82411 1.87155 1.82376 1.85044 1.85105 1.82457 1.83548 1.83038 1.83505 1.88946 1.66576 1.88386 1.84159 2.04079 1.76344 2.04944 1.85125 1.85910 1.96356 1.85562 2.07052 2.10536 1.59543 1.83596 1.91897 1.64233 1.73129 1.90499 1.83390 1.76447 1.89964 1.83434 1.83009 1.73605 2.10823 1.74210 2.11533 1.85756 1.70969 1.68206 1.81746 3.07070 3.07875 3.12073 3.02515 3.07815 2.99709 3.01107 2.99933 3.04591 3.09831 3.13795 3.00819 3.09927 3.26513 3.23081 3.22833 3.17668 3.17458 3.27113 3.29809 3.08805 2.93533 3.27909 3.03321 -2.12241 0.19763 1.88863 2.25558 -1.70757 -0.01657 1.08831 -0.81578 -0.81389 -2.71798 -2.71131 -0.93023 1.07449 -0.81507 0.96600 2.97072 1.78265 -0.13478 -2.13848 0.03861 -1.87882 2.40066 0.55629 2.39703 -1.67343 -1.30181 0.53893 2.75165 -0.60943 -2.43627 1.28816 -0.53868 -0.65870 1.29379 1.19209 -3.13861 -3.03599 -1.08351 -1.01397 -2.92282 0.91392 -0.99493 3.07375 1.16490 0.52793 2.48384 2.71475 -1.61253 -1.35318 0.60273 -0.88154 0.81756 -2.99389 -1.29480 1.09890 2.79799 -0.74426 -2.51274 1.77166 1.17403 -0.59446 -2.59324 2.40894 0.69359 0.54822 -1.16712 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00004 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00168 -0.00077 -0.00018 -0.00005 -0.00014 -0.00162 0.00007 0.00010 -0.00003 0.00108 -0.00286 -0.00008 -0.00002 -0.00020 -0.00014 -0.00003 -0.00086 0.00040 0.00010 -0.00105 -0.00071 -0.00003 0.00005 -0.00005 -0.00013 0.00000 -0.00005 0.00004 0.00015 -0.00015 -0.00482 0.00000 0.00087 -0.00015 -0.00121 -0.00010 -0.00054 0.00220 -0.00007 0.00025 -0.00014 -0.00180 0.00311 -0.00027 -0.00120 0.00056 0.00010 -0.00050 -0.00087 0.00018 -0.00400 -0.00004 0.00034 0.00246 0.00007 0.00749 -0.00053 -0.00214 0.00006 -0.00444 -0.00003 -0.00219 0.00021 0.00011 0.00111 0.00101 -0.00058 0.00009 0.00039 -0.00074 -0.00104 0.00076 -0.00035 0.00154 0.00069 -0.00013 0.00148 0.00025 -0.00085 -0.00025 0.00069 0.00046 0.00061 0.00089 -0.00003 -0.00103 -0.00186 -0.00035 -0.00501 -0.00683 -0.00525 -0.00350 -0.00532 -0.00374 -0.00046 0.00048 0.00444 0.00538 0.00529 0.00658 0.00558 0.00373 0.00502 0.00402 0.00496 0.00458 0.00299 0.00486 0.00449 0.00289 -0.00532 0.00224 -0.00317 -0.00532 0.00224 -0.00317 -0.00359 -0.00347 -0.00296 -0.00284 -0.00314 -0.00745 -0.00112 -0.00543 -0.00117 -0.00548 -0.00276 -0.00361 -0.00360 -0.00444 -0.00235 -0.00320 0.00527 0.00807 0.00312 0.00593 0.00195 0.00476 0.00291 0.00290 0.00098 0.00097 0.00167 0.00166 -0.00170 -0.00234 -0.00025 -0.00244 -0.00308 -0.00099 0.00372 0.00597 0.00402 0.00628 0.00006 -0.00000 0.00168 -0.00077 -0.00018 -0.00005 -0.00014 -0.00162 0.00007 0.00010 -0.00003 0.00108 -0.00286 -0.00008 -0.00002 -0.00020 -0.00014 -0.00003 -0.00085 0.00040 0.00010 -0.00105 -0.00071 -0.00003 0.00005 -0.00005 -0.00013 0.00000 -0.00005 0.00004 0.00015 -0.00015 -0.00482 0.00000 0.00087 -0.00015 -0.00121 -0.00010 -0.00054 0.00220 -0.00008 0.00025 -0.00014 -0.00181 0.00311 -0.00027 -0.00120 0.00056 0.00011 -0.00051 -0.00087 0.00018 -0.00400 -0.00004 0.00034 0.00246 0.00007 0.00749 -0.00054 -0.00214 0.00006 -0.00444 -0.00003 -0.00219 0.00021 0.00011 0.00111 0.00100 -0.00058 0.00009 0.00039 -0.00074 -0.00104 0.00076 -0.00035 0.00153 0.00069 -0.00014 0.00148 0.00025 -0.00084 -0.00025 0.00069 0.00046 0.00061 0.00089 -0.00004 -0.00103 -0.00186 -0.00034 -0.00501 -0.00683 -0.00525 -0.00350 -0.00532 -0.00374 -0.00046 0.00048 0.00444 0.00539 0.00529 0.00658 0.00558 0.00373 0.00501 0.00401 0.00496 0.00459 0.00299 0.00486 0.00449 0.00289 -0.00532 0.00224 -0.00317 -0.00532 0.00224 -0.00317 -0.00359 -0.00347 -0.00296 -0.00284 -0.00314 -0.00745 -0.00112 -0.00543 -0.00117 -0.00548 -0.00276 -0.00361 -0.00360 -0.00445 -0.00235 -0.00320 0.00526 0.00807 0.00312 0.00593 0.00195 0.00476 0.00291 0.00290 0.00098 0.00097 0.00167 0.00165 -0.00170 -0.00234 -0.00025 -0.00244 -0.00308 -0.00100 0.00372 0.00598 0.00402 0.00628 1.85587 1.85111 3.24586 3.40976 3.44064 1.82353 1.87475 3.36441 1.85782 1.85067 1.85668 3.28634 3.45083 1.86843 1.82412 3.28718 3.45845 1.82335 3.33032 3.44239 1.85485 3.49186 3.40841 1.82381 1.85996 1.82407 1.87142 1.82376 1.85039 1.85109 1.82472 1.83532 1.82556 1.83505 1.89033 1.66561 1.88265 1.84149 2.04026 1.76563 2.04937 1.85150 1.85896 1.96175 1.85873 2.07025 2.10416 1.59599 1.83607 1.91847 1.64146 1.73147 1.90099 1.83386 1.76481 1.90211 1.83441 1.83758 1.73551 2.10609 1.74216 2.11090 1.85753 1.70750 1.68227 1.81757 3.07181 3.07975 3.12015 3.02524 3.07854 2.99635 3.01003 3.00009 3.04556 3.09984 3.13864 3.00804 3.10074 3.26538 3.22997 3.22808 3.17737 3.17504 3.27174 3.29897 3.08802 2.93430 3.27724 3.03287 -2.12742 0.19080 1.88338 2.25208 -1.71289 -0.02031 1.08785 -0.81530 -0.80945 -2.71259 -2.70601 -0.92365 1.08007 -0.81135 0.97101 2.97474 1.78761 -0.13020 -2.13550 0.04347 -1.87433 2.40355 0.55097 2.39927 -1.67660 -1.30713 0.54117 2.74848 -0.61303 -2.43975 1.28520 -0.54152 -0.66184 1.28634 1.19097 3.13915 -3.03716 -1.08898 -1.01674 -2.92643 0.91032 -0.99938 3.07139 1.16170 0.53319 2.49191 2.71788 -1.60660 -1.35122 0.60749 -0.87863 0.82045 -2.99291 -1.29383 1.10056 2.79964 -0.74596 -2.51508 1.77141 1.17158 -0.59754 -2.59424 2.41266 0.69957 0.55224 -1.16085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.012188 0.004053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.596407e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 599.5386662306 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) -0.0248165791 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982052 0.000000 0.979567 1.551453 0.000000 4.318887 5.180017 3.751920 0.000000 1.716751 2.189462 2.184050 4.124732 0.000000 3.072490 2.188773 3.298288 6.697943 3.514855 0.000000 4.028520 4.002374 3.434252 4.638993 3.871500 3.740697 0.000000 3.832273 3.597293 3.428330 5.291231 3.662807 2.918580 0.979276 0.000000 4.006743 3.405759 4.009173 6.649275 3.827602 1.781225 2.805219 1.827613 0.000000 4.046135 3.554677 4.190018 6.580598 3.466087 2.256693 3.134362 2.238252 0.988771 0.000000 3.971618 4.117756 3.455042 4.095209 3.447924 4.139899 0.982528 1.557867 3.177173 3.206639 0.000000 4.938331 4.278005 4.928338 7.525403 4.773157 2.379485 3.378289 2.428387 0.965297 1.561359 3.836262 0.000000 2.706274 3.101507 3.084197 4.310848 0.992145 4.048517 4.032826 3.836253 3.997081 3.424606 3.424358 4.885818 0.000000 3.165723 3.658224 3.667819 4.533637 1.568355 4.804320 4.967955 4.800631 4.888069 4.264158 4.316375 5.759893 0.964891 0.000000 4.361961 5.109249 3.667516 0.964996 4.171686 6.367845 3.881444 4.630641 6.142010 6.140859 3.377852 6.964833 4.337612 4.744560 0.000000 3.678629 4.364288 2.873023 1.546279 3.802635 5.623215 3.365297 4.066626 5.544570 5.661133 3.061999 6.375190 4.162626 4.679830 0.981493 0.000000 2.784659 1.804772 3.161415 6.807007 3.579320 0.983080 4.431780 3.714583 2.757760 3.139955 4.800244 3.343605 4.268336 4.901242 6.588817 5.800854 0.000000 3.243257 2.308973 3.424356 7.115223 4.312203 1.546432 4.637134 3.985458 3.201031 3.794918 5.159960 3.660721 5.066345 5.726535 6.853288 5.987947 0.965133 0.000000 4.433001 4.191166 4.775933 6.588537 3.229532 3.558141 4.141890 3.484172 2.721458 1.739604 3.791087 3.203496 2.743215 3.341026 6.305263 6.044712 4.205191 5.050477 0.000000 3.717076 3.653327 4.088674 5.748945 2.330352 3.562347 3.946331 3.431156 3.020468 2.157306 3.470032 3.717960 1.762783 2.380857 5.554998 5.324007 4.072137 4.939967 0.984219 0.000000 5.113745 4.962759 5.339891 6.670876 3.795434 4.327624 4.177369 3.641075 3.184582 2.245571 3.716710 3.548071 3.154269 3.730827 6.325809 6.180612 5.050405 5.846458 0.965280 1.547719 0.000000 2.794828 3.175947 1.820806 3.223136 3.537171 4.235833 2.715544 3.170588 4.443556 4.809731 2.907501 5.243358 4.183697 4.879320 2.771476 1.804028 4.354605 4.365833 5.629222 5.042668 5.961259 0.000000 3.078784 3.269857 2.211218 3.667339 3.517138 3.832962 1.738482 2.246787 3.701725 4.100581 2.076444 4.448620 4.024868 4.846001 3.037476 2.201027 4.168444 4.228339 5.036730 4.570797 5.293067 0.990384 0.000000 3.416578 3.668604 2.458846 3.869977 4.404295 4.589874 3.227458 3.675428 4.909132 5.419918 3.621792 5.621374 5.105083 5.797912 3.410393 2.447393 4.643553 4.450746 6.414203 5.890043 6.767730 0.965094 1.566195 0.000000 4.263515 4.715823 3.925306 3.292740 3.187558 5.264029 2.801943 3.236207 4.463506 4.128927 1.830207 5.200939 2.795084 3.418893 2.818464 2.995820 5.790280 6.328420 3.917077 3.324321 3.692864 3.705799 3.260821 4.594443 0.000000 3.603216 4.067280 3.463600 3.432277 2.305966 4.758307 3.079530 3.269519 4.164050 3.719099 2.191974 4.981973 1.821422 2.457506 3.172228 3.218865 5.205212 5.838598 3.313041 2.565763 3.261066 3.711593 3.363514 4.659019 0.979209 0.000000 4.167949 4.759596 3.689484 2.358980 3.358531 5.608573 3.018891 3.627381 5.018743 4.811050 2.169623 5.804080 3.173376 3.711085 1.848366 2.153856 6.027666 6.479678 4.738041 4.059357 4.612533 3.234561 2.995494 4.098312 0.979534 1.544907 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:-.1245,-1.4395,-1.6678;-.9971,-1.6758,-1.2842;.5198,-1.648,-.96;3.9162,-.0552,-1.0279;-.1279,.2742,-1.7698;-2.54,-1.3219,.2274;.4455,.0046,2.0495;-.5157,.0002,1.8621;-2.2797,.0072,1.3844;-2.3276,.8371,.849;.8077,.7453,1.5152;-2.931,.1064,2.0899;-.1253,1.2658,-1.7383;.0045,1.5688,-2.6451;3.6819,-.0046,-.0932;3.0505,-.7415,.054;-2.588,-1.9901,-.4921;-2.5552,-2.8442,-.0439;-2.2267,2.1918,-.2376;-1.4804,1.9151,-.8166;-1.897,2.9577,.2487;1.6605,-1.8216,.4486;1.1893,-1.2553,1.1105;1.7974,-2.6785,.8708;1.6346,1.8827,.3437;1.049,1.7331,-.4267;2.4113,1.3121,.168; 0.8668133 0.5762361 0.5035692 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= 2.12D-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 -688.327369554949 -688.327369555 1 6.859631136716e+02 -2.826592138680e+03 8.527771551094e+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= 3.87D+01 1.64D+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= 1.43D+00 1.74D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.24D-02 1.42D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.71D-05 6.41D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.17D-08 1.97D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.30D-11 5.48D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.25D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 459 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.269 0.081 100.886 -2.606 -0.581 96.050 91.917 0.158 93.658 -2.790 -0.905 90.086 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3510.800S Sat Oct 1 13:35:51 2022 -19.13006 -19.12883 -19.12827 -19.12499 -19.12290 -19.12283 -19.11289 -19.11264 -19.11084 -1.02843 -1.02227 -1.01890 -1.01306 -1.00890 -1.00581 -0.99960 -0.99271 -0.98896 -0.54476 -0.54281 -0.53734 -0.53179 -0.52981 -0.52870 -0.52434 -0.52047 -0.51845 -0.43333 -0.42719 -0.42695 -0.40419 -0.40285 -0.39546 -0.38769 -0.38360 -0.37053 -0.33141 -0.32706 -0.32646 -0.32386 -0.32099 -0.32071 -0.31803 -0.31705 -0.31123 0.00368 0.03561 0.04341 0.05611 0.07124 0.08165 0.08420 0.10387 0.10683 0.11834 0.12938 0.13263 0.13943 0.14071 0.14570 0.15254 0.15369 0.16400 0.16930 0.17322 0.18673 0.18931 0.20263 0.20895 0.21215 0.21616 0.21850 0.22388 0.22977 0.23675 0.24746 0.24937 0.25983 0.26367 0.27181 0.27368 0.27602 0.27783 0.28515 0.28872 0.29430 0.29714 0.30022 0.30785 0.32458 0.34519 0.37444 0.39970 0.41005 0.45489 0.45994 0.46587 0.47061 0.49942 0.50749 0.51156 0.52564 0.54533 0.55368 0.56255 0.57169 0.57586 0.58601 0.59322 0.60241 0.61403 0.62808 0.64496 0.64942 0.65398 0.67889 0.69502 0.92461 0.94577 0.96858 0.97067 0.98001 0.98447 0.99857 1.00816 1.01328 1.01797 1.03889 1.04406 1.04904 1.05658 1.06323 1.07148 1.07747 1.08423 1.09518 1.09872 1.10007 1.11086 1.11869 1.12199 1.13644 1.15188 1.16568 1.22084 1.23579 1.24689 1.26960 1.27429 1.28303 1.28993 1.29530 1.31562 1.32393 1.32901 1.35056 1.35438 1.36857 1.37175 1.38049 1.39582 1.40439 1.42187 1.44785 1.46160 1.46630 1.48137 1.49095 1.52359 1.53358 1.55192 1.58577 1.59207 1.60654 1.62373 1.62881 1.64203 1.66159 1.67392 1.68619 1.71868 1.74508 1.74966 1.76617 1.77345 1.78213 1.80528 1.81797 1.85797 2.01636 2.02583 2.03277 2.04129 2.04967 2.05110 2.24124 2.26152 2.27184 2.30254 2.31498 2.32559 2.34489 2.35876 2.37483 2.39479 2.43328 2.46398 2.56581 2.57090 2.58340 2.58985 2.61029 2.62299 2.68052 2.69279 2.70618 2.72166 2.73613 2.75804 2.77094 2.77704 2.79026 2.81145 2.83162 2.86552 3.06933 3.06992 3.08043 3.08854 3.09660 3.10021 3.10171 3.11510 3.12017 3.12417 3.14502 3.15124 3.15826 3.16376 3.16997 3.19110 3.19585 3.20675 3.29294 3.30882 3.31202 3.31624 3.32549 3.32695 3.33713 3.34946 3.36547 3.67754 3.69183 3.70296 3.71268 3.71451 3.73331 3.74884 3.76080 3.77465 3.90395 3.90614 3.90864 3.91662 3.92850 3.93325 3.94103 3.94964 3.95858 4.99992 5.01056 5.01180 5.03507 5.03986 5.04760 5.05374 5.06391 5.07035 5.34443 5.37612 5.39993 5.40234 5.43623 5.44951 5.47362 5.47896 5.50359 5.64929 5.65116 5.65783 5.67073 5.67562 5.67861 5.73485 5.74690 5.76325 49.87525 49.88113 49.88917 49.91160 49.91891 49.92905 49.93572 49.95277 49.97537 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 -0.783612 0.407933 0.391678 0.314420 0.397269 0.405891 -0.764481 0.388871 -0.751546 0.432256 0.371557 0.338257 -0.749305 0.338389 -0.717465 0.391529 -0.732752 0.314359 -0.729477 0.419250 0.312339 -0.731568 0.395053 0.336070 -0.786318 0.393344 0.398059 -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 0.015999 -0.004054 0.018968 -0.013647 -0.011516 -0.012503 0.002112 -0.000445 0.005086 -0.00000 -9.00185112e-01 -8.76723806e-01 -9.85193459e-03 1.00269130e+02 8.11898988e-02 1.00886473e+02 -2.60603753e+00 -5.81147660e-01 9.60497829e+01 -10.6723 -0.0012 -0.0006 -0.0004 4.3830 7.6598 29.0762 34.5968 45.5893 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 28.7668 33.8473 45.4842 53.4933 57.8361 63.5557 74.1046 79.1182 89.2457 176.2624 183.2777 189.8412 196.3864 203.0918 211.7756 215.4543 215.7411 219.2146 245.7904 248.1354 252.6689 258.1368 263.4819 281.2691 294.8973 303.8038 316.5392 361.5990 407.6530 427.6845 450.6419 457.5803 485.8845 533.8839 554.1006 572.5799 626.4766 648.9900 663.4390 694.6511 709.5127 756.2516 776.4900 779.4560 812.2270 815.6700 884.2417 890.5645 1595.5800 1599.5161 1607.7613 1614.1590 1619.7738 1627.5757 1644.8308 1649.7212 1653.1162 3222.2498 3268.1195 3299.6451 3413.0990 3423.2256 3434.9669 3456.4435 3468.1612 3507.4822 3517.3584 3524.2717 3534.5137 3828.0815 3829.0903 3829.3787 3830.3066 3831.4586 3831.4741 5.6480 5.2689 5.6221 4.9964 6.0383 6.3625 7.1152 6.7283 7.5574 5.8829 5.0273 3.7568 5.1913 5.8689 3.9864 4.6325 4.8216 4.0867 1.8025 1.3859 1.7731 4.1802 1.3646 3.4892 1.1210 1.2951 1.2068 1.0960 1.0412 1.0649 1.0733 1.0766 1.0910 1.0350 1.0325 1.0470 1.0456 1.0511 1.0540 1.0603 1.0402 1.0408 1.0442 1.0440 1.0377 1.0511 1.0315 1.0271 1.0780 1.0758 1.0736 1.0709 1.0729 1.0692 1.0713 1.0677 1.0660 1.0675 1.0667 1.0667 1.0647 1.0618 1.0631 1.0617 1.0626 1.0575 1.0699 1.0700 1.0825 1.0663 1.0668 1.0670 1.0673 1.0671 1.0669 0.0028 0.0036 0.0069 0.0084 0.0119 0.0151 0.0230 0.0248 0.0355 0.1077 0.0995 0.0798 0.1180 0.1426 0.1053 0.1267 0.1322 0.1157 0.0642 0.0503 0.0667 0.1641 0.0558 0.1626 0.0574 0.0704 0.0712 0.0844 0.1019 0.1148 0.1284 0.1328 0.1517 0.1738 0.1868 0.2022 0.2418 0.2608 0.2733 0.3015 0.3085 0.3507 0.3710 0.3737 0.4033 0.4120 0.4752 0.4800 1.6170 1.6217 1.6350 1.6439 1.6585 1.6687 1.7076 1.7120 1.7164 6.5305 6.7123 6.8428 7.3076 7.3311 7.3906 7.4729 7.5301 7.6650 7.7990 7.8303 7.9675 9.2064 9.2155 9.2191 9.2261 9.2299 9.2279 13.0577 4.7959 2.4066 2.6492 3.3627 4.8214 3.3569 9.8381 6.8272 9.6617 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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:.5888,-2.0868,-.4279;.7132,-1.7695,-1.3489;-.3606,-1.934,-.2413;-1.5367,-1.7531,3.3169;1.4194,-.9501,.5546;.6955,-.1152,-2.782;-1.6777,1.2375,-.2265;-1.004,1.363,-.9261;.332,1.5153,-2.1638;1.098,1.7562,-1.5869;-1.1847,1.3088,.6203;.2555,2.223,-2.8158;1.8346,-.2337,1.1012;2.5247,-.6552,1.6276;-2.0305,-1.0374,2.8985;-2.1003,-1.2915,1.953;.927,-1.0479,-2.9893;.2194,-1.3597,-3.5669;2.3945,1.9618,-.4453;2.2507,1.1882,.146;2.2082,2.7347,.1021;-2.063,-1.4234,.1542;-2.0049,-.4639,-.0843;-2.8129,-1.7817,-.3364;-.3375,1.1148,2.231;.4638,.6538,1.908;-.9085,.3938,2.5681; 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:.5888,-2.0868,-.4279;.7132,-1.7695,-1.3489;-.3606,-1.934,-.2413;-1.5367,-1.7531,3.3169;1.4194,-.9501,.5546;.6955,-.1152,-2.782;-1.6777,1.2375,-.2265;-1.004,1.363,-.9261;.332,1.5153,-2.1638;1.098,1.7562,-1.5869;-1.1847,1.3088,.6203;.2555,2.223,-2.8158;1.8346,-.2337,1.1012;2.5247,-.6552,1.6276;-2.0305,-1.0374,2.8985;-2.1003,-1.2915,1.953;.927,-1.0479,-2.9893;.2194,-1.3597,-3.5669;2.3945,1.9618,-.4453;2.2507,1.1882,.146;2.2082,2.7347,.1021;-2.063,-1.4234,.1542;-2.0049,-.4639,-.0843;-2.8129,-1.7817,-.3364;-.3375,1.1148,2.231;.4638,.6538,1.908;-.9085,.3938,2.5681; 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 CONF111 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 45 599.5386662306 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) -0.0248165791 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982052 0.000000 0.979567 1.551453 0.000000 4.318887 5.180017 3.751920 0.000000 1.716751 2.189462 2.184050 4.124732 0.000000 3.072490 2.188773 3.298288 6.697943 3.514855 0.000000 4.028520 4.002374 3.434252 4.638993 3.871500 3.740697 0.000000 3.832273 3.597293 3.428330 5.291231 3.662807 2.918580 0.979276 0.000000 4.006743 3.405759 4.009173 6.649275 3.827602 1.781225 2.805219 1.827613 0.000000 4.046135 3.554677 4.190018 6.580598 3.466087 2.256693 3.134362 2.238252 0.988771 0.000000 3.971618 4.117756 3.455042 4.095209 3.447924 4.139899 0.982528 1.557867 3.177173 3.206639 0.000000 4.938331 4.278005 4.928338 7.525403 4.773157 2.379485 3.378289 2.428387 0.965297 1.561359 3.836262 0.000000 2.706274 3.101507 3.084197 4.310848 0.992145 4.048517 4.032826 3.836253 3.997081 3.424606 3.424358 4.885818 0.000000 3.165723 3.658224 3.667819 4.533637 1.568355 4.804320 4.967955 4.800631 4.888069 4.264158 4.316375 5.759893 0.964891 0.000000 4.361961 5.109249 3.667516 0.964996 4.171686 6.367845 3.881444 4.630641 6.142010 6.140859 3.377852 6.964833 4.337612 4.744560 0.000000 3.678629 4.364288 2.873023 1.546279 3.802635 5.623215 3.365297 4.066626 5.544570 5.661133 3.061999 6.375190 4.162626 4.679830 0.981493 0.000000 2.784659 1.804772 3.161415 6.807007 3.579320 0.983080 4.431780 3.714583 2.757760 3.139955 4.800244 3.343605 4.268336 4.901242 6.588817 5.800854 0.000000 3.243257 2.308973 3.424356 7.115223 4.312203 1.546432 4.637134 3.985458 3.201031 3.794918 5.159960 3.660721 5.066345 5.726535 6.853288 5.987947 0.965133 0.000000 4.433001 4.191166 4.775933 6.588537 3.229532 3.558141 4.141890 3.484172 2.721458 1.739604 3.791087 3.203496 2.743215 3.341026 6.305263 6.044712 4.205191 5.050477 0.000000 3.717076 3.653327 4.088674 5.748945 2.330352 3.562347 3.946331 3.431156 3.020468 2.157306 3.470032 3.717960 1.762783 2.380857 5.554998 5.324007 4.072137 4.939967 0.984219 0.000000 5.113745 4.962759 5.339891 6.670876 3.795434 4.327624 4.177369 3.641075 3.184582 2.245571 3.716710 3.548071 3.154269 3.730827 6.325809 6.180612 5.050405 5.846458 0.965280 1.547719 0.000000 2.794828 3.175947 1.820806 3.223136 3.537171 4.235833 2.715544 3.170588 4.443556 4.809731 2.907501 5.243358 4.183697 4.879320 2.771476 1.804028 4.354605 4.365833 5.629222 5.042668 5.961259 0.000000 3.078784 3.269857 2.211218 3.667339 3.517138 3.832962 1.738482 2.246787 3.701725 4.100581 2.076444 4.448620 4.024868 4.846001 3.037476 2.201027 4.168444 4.228339 5.036730 4.570797 5.293067 0.990384 0.000000 3.416578 3.668604 2.458846 3.869977 4.404295 4.589874 3.227458 3.675428 4.909132 5.419918 3.621792 5.621374 5.105083 5.797912 3.410393 2.447393 4.643553 4.450746 6.414203 5.890043 6.767730 0.965094 1.566195 0.000000 4.263515 4.715823 3.925306 3.292740 3.187558 5.264029 2.801943 3.236207 4.463506 4.128927 1.830207 5.200939 2.795084 3.418893 2.818464 2.995820 5.790280 6.328420 3.917077 3.324321 3.692864 3.705799 3.260821 4.594443 0.000000 3.603216 4.067280 3.463600 3.432277 2.305966 4.758307 3.079530 3.269519 4.164050 3.719099 2.191974 4.981973 1.821422 2.457506 3.172228 3.218865 5.205212 5.838598 3.313041 2.565763 3.261066 3.711593 3.363514 4.659019 0.979209 0.000000 4.167949 4.759596 3.689484 2.358980 3.358531 5.608573 3.018891 3.627381 5.018743 4.811050 2.169623 5.804080 3.173376 3.711085 1.848366 2.153856 6.027666 6.479678 4.738041 4.059357 4.612533 3.234561 2.995494 4.098312 0.979534 1.544907 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:-.1245,-1.4395,-1.6678;-.9971,-1.6758,-1.2842;.5198,-1.648,-.96;3.9162,-.0552,-1.0279;-.1279,.2742,-1.7698;-2.54,-1.3219,.2274;.4455,.0046,2.0495;-.5157,.0002,1.8621;-2.2797,.0072,1.3844;-2.3276,.8371,.849;.8077,.7453,1.5152;-2.931,.1064,2.0899;-.1253,1.2658,-1.7383;.0045,1.5688,-2.6451;3.6819,-.0046,-.0932;3.0505,-.7415,.054;-2.588,-1.9901,-.4921;-2.5552,-2.8442,-.0439;-2.2267,2.1918,-.2376;-1.4804,1.9151,-.8166;-1.897,2.9577,.2487;1.6605,-1.8216,.4486;1.1893,-1.2553,1.1105;1.7974,-2.6785,.8708;1.6346,1.8827,.3437;1.049,1.7331,-.4267;2.4113,1.3121,.168; 0.8668133 0.5762361 0.5035692 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= 2.12D-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 -688.327369554953 -688.327369555 1 6.859631191146e+02 -2.826592140342e+03 8.527771513289e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT66.700S Sat Oct 1 13:35:59 2022 -19.13006 -19.12883 -19.12827 -19.12499 -19.12290 -19.12283 -19.11289 -19.11264 -19.11084 -1.02843 -1.02227 -1.01890 -1.01306 -1.00890 -1.00581 -0.99960 -0.99271 -0.98896 -0.54476 -0.54281 -0.53734 -0.53179 -0.52981 -0.52870 -0.52434 -0.52047 -0.51845 -0.43333 -0.42719 -0.42695 -0.40419 -0.40285 -0.39546 -0.38769 -0.38360 -0.37053 -0.33141 -0.32706 -0.32646 -0.32386 -0.32099 -0.32071 -0.31803 -0.31705 -0.31123 0.00368 0.03561 0.04341 0.05611 0.07124 0.08165 0.08420 0.10387 0.10683 0.11834 0.12938 0.13263 0.13943 0.14071 0.14570 0.15254 0.15369 0.16400 0.16930 0.17322 0.18673 0.18931 0.20263 0.20895 0.21215 0.21616 0.21850 0.22388 0.22977 0.23675 0.24746 0.24937 0.25983 0.26367 0.27181 0.27368 0.27602 0.27783 0.28515 0.28872 0.29430 0.29714 0.30022 0.30785 0.32458 0.34519 0.37444 0.39970 0.41005 0.45489 0.45994 0.46587 0.47061 0.49942 0.50749 0.51156 0.52564 0.54533 0.55368 0.56255 0.57169 0.57586 0.58601 0.59322 0.60241 0.61403 0.62808 0.64496 0.64942 0.65398 0.67889 0.69502 0.92461 0.94577 0.96858 0.97067 0.98001 0.98447 0.99857 1.00816 1.01328 1.01797 1.03889 1.04406 1.04904 1.05658 1.06323 1.07148 1.07747 1.08423 1.09518 1.09872 1.10007 1.11086 1.11869 1.12199 1.13644 1.15188 1.16568 1.22084 1.23579 1.24689 1.26960 1.27429 1.28303 1.28993 1.29530 1.31562 1.32393 1.32901 1.35056 1.35438 1.36857 1.37175 1.38049 1.39582 1.40439 1.42187 1.44785 1.46160 1.46630 1.48137 1.49095 1.52359 1.53358 1.55192 1.58577 1.59207 1.60654 1.62373 1.62881 1.64203 1.66159 1.67392 1.68619 1.71868 1.74508 1.74966 1.76617 1.77345 1.78213 1.80528 1.81797 1.85797 2.01636 2.02583 2.03277 2.04129 2.04967 2.05110 2.24124 2.26152 2.27184 2.30254 2.31498 2.32559 2.34489 2.35876 2.37483 2.39479 2.43328 2.46398 2.56581 2.57090 2.58340 2.58985 2.61029 2.62299 2.68052 2.69279 2.70618 2.72166 2.73613 2.75804 2.77094 2.77704 2.79026 2.81145 2.83162 2.86552 3.06933 3.06992 3.08043 3.08854 3.09660 3.10021 3.10171 3.11510 3.12017 3.12417 3.14502 3.15124 3.15826 3.16376 3.16997 3.19110 3.19585 3.20675 3.29294 3.30882 3.31202 3.31624 3.32549 3.32695 3.33713 3.34946 3.36547 3.67754 3.69183 3.70296 3.71268 3.71451 3.73331 3.74884 3.76080 3.77465 3.90395 3.90614 3.90864 3.91662 3.92850 3.93325 3.94103 3.94964 3.95858 4.99992 5.01056 5.01180 5.03507 5.03986 5.04760 5.05374 5.06391 5.07035 5.34443 5.37612 5.39993 5.40234 5.43623 5.44951 5.47362 5.47896 5.50359 5.64929 5.65116 5.65783 5.67073 5.67562 5.67861 5.73485 5.74690 5.76325 49.87525 49.88113 49.88917 49.91160 49.91891 49.92905 49.93572 49.95277 49.97537 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 -0.783612 0.407933 0.391678 0.314420 0.397269 0.405891 -0.764481 0.388871 -0.751546 0.432256 0.371557 0.338258 -0.749305 0.338389 -0.717465 0.391529 -0.732752 0.314359 -0.729477 0.419250 0.312339 -0.731568 0.395053 0.336070 -0.786318 0.393344 0.398059 -0.00000 -2.2880 -2.2284 -0.0250 3.1940 -69.4758 -51.5568 -61.4445 -7.8963 -21.9351 -12.3683 -8.6501 9.2689 -0.6188 -7.8963 -21.9351 -12.3683 -19.5228 -39.8744 -24.5053 -14.8237 -26.5119 12.0597 -9.0233 21.6335 20.0813 -9.4138 -1740.3389 -681.7578 -572.0101 -25.4561 -260.8441 -51.1661 -61.4413 -78.5067 -78.0910 -397.7534 -279.4124 -233.8267 -16.1224 -32.9267 -16.2601 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3273696 RMSD=1.505e-09 Dipole=0.1300503,-0.3855439,-1.1889146 Quadrupole=-5.2073018,2.0444254,3.1628764,9.355632,15.2293748,-9.4551278 PG=C01 [X(H18O9)] 0 0.5888240266 -2.0867742778 -0.427904584 0 0.7132200153 -1.7695299625 -1.348940913 0 -0.3606012029 -1.9340493459 -0.2413088432 0 -1.5366599893 -1.7531381788 3.3169300359 0 1.4194086738 -0.9501262299 0.5546398979 0 0.6955435895 -0.1152119659 -2.7819962823 0 -1.6777466464 1.2375431882 -0.2265395073 0 -1.0040348012 1.3629998025 -0.9260785844 0 0.3320088187 1.5152629656 -2.1638076493 0 1.0979890982 1.7562434087 -1.5868577132 0 -1.1846890423 1.3087542831 0.6203274153 0 0.2555302752 2.2229912125 -2.8157811198 0 1.8345631586 -0.233684649 1.1011841469 0 2.5246765361 -0.6552178257 1.6275568003 0 -2.0304900326 -1.0374275671 2.8984705989 0 -2.1002535443 -1.291539771 1.9530138756 0 0.9269770558 -1.0479030054 -2.9892957089 0 0.2194337453 -1.3596521526 -3.5669429144 0 2.3944593993 1.9617901726 -0.4453075953 0 2.250653986 1.1882287272 0.145970246 0 2.2082306594 2.7347431387 0.1020746305 0 -2.0630052364 -1.4234331735 0.1541998393 0 -2.0048705461 -0.4639465064 -0.0842666581 0 -2.8128781086 -1.7817083558 -0.3364479931 0 -0.3374705634 1.1147563755 2.2309930964 0 0.4638404782 0.6538364969 1.9080320275 0 -0.9085336594 0.3938467765 2.5681327955 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:.5888,-2.0868,-.4279;.7132,-1.7695,-1.3489;-.3606,-1.934,-.2413;-1.5367,-1.7531,3.3169;1.4194,-.9501,.5546;.6955,-.1152,-2.782;-1.6777,1.2375,-.2265;-1.004,1.363,-.9261;.332,1.5153,-2.1638;1.098,1.7562,-1.5869;-1.1847,1.3088,.6203;.2555,2.223,-2.8158;1.8346,-.2337,1.1012;2.5247,-.6552,1.6276;-2.0305,-1.0374,2.8985;-2.1003,-1.2915,1.953;.927,-1.0479,-2.9893;.2194,-1.3597,-3.5669;2.3945,1.9618,-.4453;2.2507,1.1882,.146;2.2082,2.7347,.1021;-2.063,-1.4234,.1542;-2.0049,-.4639,-.0843;-2.8129,-1.7817,-.3364;-.3375,1.1148,2.231;.4638,.6538,1.908;-.9085,.3938,2.5681; 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 CONF111 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 45 599.5386662306 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) -0.0248165791 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982052 0.000000 0.979567 1.551453 0.000000 4.318887 5.180017 3.751920 0.000000 1.716751 2.189462 2.184050 4.124732 0.000000 3.072490 2.188773 3.298288 6.697943 3.514855 0.000000 4.028520 4.002374 3.434252 4.638993 3.871500 3.740697 0.000000 3.832273 3.597293 3.428330 5.291231 3.662807 2.918580 0.979276 0.000000 4.006743 3.405759 4.009173 6.649275 3.827602 1.781225 2.805219 1.827613 0.000000 4.046135 3.554677 4.190018 6.580598 3.466087 2.256693 3.134362 2.238252 0.988771 0.000000 3.971618 4.117756 3.455042 4.095209 3.447924 4.139899 0.982528 1.557867 3.177173 3.206639 0.000000 4.938331 4.278005 4.928338 7.525403 4.773157 2.379485 3.378289 2.428387 0.965297 1.561359 3.836262 0.000000 2.706274 3.101507 3.084197 4.310848 0.992145 4.048517 4.032826 3.836253 3.997081 3.424606 3.424358 4.885818 0.000000 3.165723 3.658224 3.667819 4.533637 1.568355 4.804320 4.967955 4.800631 4.888069 4.264158 4.316375 5.759893 0.964891 0.000000 4.361961 5.109249 3.667516 0.964996 4.171686 6.367845 3.881444 4.630641 6.142010 6.140859 3.377852 6.964833 4.337612 4.744560 0.000000 3.678629 4.364288 2.873023 1.546279 3.802635 5.623215 3.365297 4.066626 5.544570 5.661133 3.061999 6.375190 4.162626 4.679830 0.981493 0.000000 2.784659 1.804772 3.161415 6.807007 3.579320 0.983080 4.431780 3.714583 2.757760 3.139955 4.800244 3.343605 4.268336 4.901242 6.588817 5.800854 0.000000 3.243257 2.308973 3.424356 7.115223 4.312203 1.546432 4.637134 3.985458 3.201031 3.794918 5.159960 3.660721 5.066345 5.726535 6.853288 5.987947 0.965133 0.000000 4.433001 4.191166 4.775933 6.588537 3.229532 3.558141 4.141890 3.484172 2.721458 1.739604 3.791087 3.203496 2.743215 3.341026 6.305263 6.044712 4.205191 5.050477 0.000000 3.717076 3.653327 4.088674 5.748945 2.330352 3.562347 3.946331 3.431156 3.020468 2.157306 3.470032 3.717960 1.762783 2.380857 5.554998 5.324007 4.072137 4.939967 0.984219 0.000000 5.113745 4.962759 5.339891 6.670876 3.795434 4.327624 4.177369 3.641075 3.184582 2.245571 3.716710 3.548071 3.154269 3.730827 6.325809 6.180612 5.050405 5.846458 0.965280 1.547719 0.000000 2.794828 3.175947 1.820806 3.223136 3.537171 4.235833 2.715544 3.170588 4.443556 4.809731 2.907501 5.243358 4.183697 4.879320 2.771476 1.804028 4.354605 4.365833 5.629222 5.042668 5.961259 0.000000 3.078784 3.269857 2.211218 3.667339 3.517138 3.832962 1.738482 2.246787 3.701725 4.100581 2.076444 4.448620 4.024868 4.846001 3.037476 2.201027 4.168444 4.228339 5.036730 4.570797 5.293067 0.990384 0.000000 3.416578 3.668604 2.458846 3.869977 4.404295 4.589874 3.227458 3.675428 4.909132 5.419918 3.621792 5.621374 5.105083 5.797912 3.410393 2.447393 4.643553 4.450746 6.414203 5.890043 6.767730 0.965094 1.566195 0.000000 4.263515 4.715823 3.925306 3.292740 3.187558 5.264029 2.801943 3.236207 4.463506 4.128927 1.830207 5.200939 2.795084 3.418893 2.818464 2.995820 5.790280 6.328420 3.917077 3.324321 3.692864 3.705799 3.260821 4.594443 0.000000 3.603216 4.067280 3.463600 3.432277 2.305966 4.758307 3.079530 3.269519 4.164050 3.719099 2.191974 4.981973 1.821422 2.457506 3.172228 3.218865 5.205212 5.838598 3.313041 2.565763 3.261066 3.711593 3.363514 4.659019 0.979209 0.000000 4.167949 4.759596 3.689484 2.358980 3.358531 5.608573 3.018891 3.627381 5.018743 4.811050 2.169623 5.804080 3.173376 3.711085 1.848366 2.153856 6.027666 6.479678 4.738041 4.059357 4.612533 3.234561 2.995494 4.098312 0.979534 1.544907 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:-.1245,-1.4395,-1.6678;-.9971,-1.6758,-1.2842;.5198,-1.648,-.96;3.9162,-.0552,-1.0279;-.1279,.2742,-1.7698;-2.54,-1.3219,.2274;.4455,.0046,2.0495;-.5157,.0002,1.8621;-2.2797,.0072,1.3844;-2.3276,.8371,.849;.8077,.7453,1.5152;-2.931,.1064,2.0899;-.1253,1.2658,-1.7383;.0045,1.5688,-2.6451;3.6819,-.0046,-.0932;3.0505,-.7415,.054;-2.588,-1.9901,-.4921;-2.5552,-2.8442,-.0439;-2.2267,2.1918,-.2376;-1.4804,1.9151,-.8166;-1.897,2.9577,.2487;1.6605,-1.8216,.4486;1.1893,-1.2553,1.1105;1.7974,-2.6785,.8708;1.6346,1.8827,.3437;1.049,1.7331,-.4267;2.4113,1.3121,.168; 0.8668133 0.5762361 0.5035692 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= 2.12D-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 -688.327369554952 -688.327369555 1 6.859631191146e+02 -2.826592140342e+03 8.527771513289e+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 7.7223 160.55 0.0404 0.000 45 46 0.68910 -688.043579027 2 Singlet-A 7.8580 157.78 0.0598 0.000 42 46 0.10837 43 46 0.21359 44 46 0.64436 3 Singlet-A 7.8755 157.43 0.0121 0.000 43 46 0.64610 44 46 -0.22888 4 Singlet-A 7.9550 155.86 0.0434 0.000 41 46 -0.42408 42 46 0.50776 42 48 0.10161 5 Singlet-A 7.9953 155.07 0.0702 0.000 39 46 -0.14195 41 46 0.47200 41 47 0.19205 42 46 0.41731 42 47 0.12648 6 Singlet-A 8.0077 154.83 0.0658 0.000 38 46 -0.10390 40 46 0.65120 40 47 -0.10874 7 Singlet-A 8.0791 153.46 0.0419 0.000 38 46 0.64564 39 46 0.17495 8 Singlet-A 8.0993 153.08 0.0259 0.000 38 46 -0.18572 39 46 0.63058 41 46 0.13163 9 Singlet-A 8.2339 150.58 0.2789 0.000 37 46 0.67028 39 47 0.12370 10 Singlet-A 8.6729 142.96 0.0066 0.000 45 47 0.68473 11 Singlet-A 8.8163 140.63 0.0228 0.000 41 46 -0.19742 41 47 0.46048 41 50 0.12507 42 46 -0.14805 42 47 0.37036 43 47 -0.12366 12 Singlet-A 8.8500 140.09 0.0058 0.000 43 47 0.33071 44 47 0.59809 13 Singlet-A 8.8763 139.68 0.0073 0.000 41 48 0.11227 42 47 0.10775 42 48 -0.16199 43 47 0.51502 43 48 -0.14196 44 47 -0.31597 44 48 0.10843 14 Singlet-A 8.9016 139.28 0.0026 0.000 41 47 -0.27868 41 48 0.15688 42 46 0.10658 42 47 0.22309 42 48 -0.18464 43 47 -0.22520 43 48 -0.17304 44 47 0.13921 45 48 0.39477 15 Singlet-A 8.9197 139.00 0.0036 0.000 41 47 0.12563 42 47 -0.24510 42 48 0.20286 43 48 0.13036 45 48 0.53942 16 Singlet-A 8.9966 137.81 0.0266 0.000 39 46 -0.10653 39 47 0.11628 40 46 0.15099 40 47 0.53233 40 48 0.25968 43 48 0.13050 17 Singlet-A 9.0192 137.47 0.0025 0.000 36 46 0.10711 43 48 -0.19660 44 48 0.61670 18 Singlet-A 9.0368 137.20 0.0325 0.000 37 46 -0.13454 39 47 0.54273 39 48 0.19450 40 46 -0.11017 43 48 -0.17769 44 48 -0.14785 19 Singlet-A 9.0863 136.45 0.0043 0.000 36 46 -0.11842 37 47 0.28275 38 47 -0.22593 39 46 -0.10395 40 47 -0.14025 40 48 0.24440 41 48 0.17893 42 47 -0.13450 42 48 -0.19034 43 48 0.27224 20 Singlet-A 9.0922 136.36 0.0121 0.000 39 47 0.12985 40 47 -0.13554 41 47 -0.26713 41 48 -0.10962 42 47 0.30737 42 48 0.15014 43 48 0.40558 44 48 0.20432 PT2845.400S Sat Oct 1 13:41:59 2022 -19.13006 -19.12883 -19.12827 -19.12499 -19.12290 -19.12283 -19.11289 -19.11264 -19.11084 -1.02843 -1.02227 -1.01890 -1.01306 -1.00890 -1.00581 -0.99960 -0.99271 -0.98896 -0.54476 -0.54281 -0.53734 -0.53179 -0.52981 -0.52870 -0.52434 -0.52047 -0.51845 -0.43333 -0.42719 -0.42695 -0.40419 -0.40285 -0.39546 -0.38769 -0.38360 -0.37053 -0.33141 -0.32706 -0.32646 -0.32386 -0.32099 -0.32071 -0.31803 -0.31705 -0.31123 0.00368 0.03561 0.04341 0.05611 0.07124 0.08165 0.08420 0.10387 0.10683 0.11834 0.12938 0.13263 0.13943 0.14071 0.14570 0.15254 0.15369 0.16400 0.16930 0.17322 0.18673 0.18931 0.20263 0.20895 0.21215 0.21616 0.21850 0.22388 0.22977 0.23675 0.24746 0.24937 0.25983 0.26367 0.27181 0.27368 0.27602 0.27783 0.28515 0.28872 0.29430 0.29714 0.30022 0.30785 0.32458 0.34519 0.37444 0.39970 0.41005 0.45489 0.45994 0.46587 0.47061 0.49942 0.50749 0.51156 0.52564 0.54533 0.55368 0.56255 0.57169 0.57586 0.58601 0.59322 0.60241 0.61403 0.62808 0.64496 0.64942 0.65398 0.67889 0.69502 0.92461 0.94577 0.96858 0.97067 0.98001 0.98447 0.99857 1.00816 1.01328 1.01797 1.03889 1.04406 1.04904 1.05658 1.06323 1.07148 1.07747 1.08423 1.09518 1.09872 1.10007 1.11086 1.11869 1.12199 1.13644 1.15188 1.16568 1.22084 1.23579 1.24689 1.26960 1.27429 1.28303 1.28993 1.29530 1.31562 1.32393 1.32901 1.35056 1.35438 1.36857 1.37175 1.38049 1.39582 1.40439 1.42187 1.44785 1.46160 1.46630 1.48137 1.49095 1.52359 1.53358 1.55192 1.58577 1.59207 1.60654 1.62373 1.62881 1.64203 1.66159 1.67392 1.68619 1.71868 1.74508 1.74966 1.76617 1.77345 1.78213 1.80528 1.81797 1.85797 2.01636 2.02583 2.03277 2.04129 2.04967 2.05110 2.24124 2.26152 2.27184 2.30254 2.31498 2.32559 2.34489 2.35876 2.37483 2.39479 2.43328 2.46398 2.56581 2.57090 2.58340 2.58985 2.61029 2.62299 2.68052 2.69279 2.70618 2.72166 2.73613 2.75804 2.77094 2.77704 2.79026 2.81145 2.83162 2.86552 3.06933 3.06992 3.08043 3.08854 3.09660 3.10021 3.10171 3.11510 3.12017 3.12417 3.14502 3.15124 3.15826 3.16376 3.16997 3.19110 3.19585 3.20675 3.29294 3.30882 3.31202 3.31624 3.32549 3.32695 3.33713 3.34946 3.36547 3.67754 3.69183 3.70296 3.71268 3.71451 3.73331 3.74884 3.76080 3.77465 3.90395 3.90614 3.90864 3.91662 3.92850 3.93325 3.94103 3.94964 3.95858 4.99992 5.01056 5.01180 5.03507 5.03986 5.04760 5.05374 5.06391 5.07035 5.34443 5.37612 5.39993 5.40234 5.43623 5.44951 5.47362 5.47896 5.50359 5.64929 5.65116 5.65783 5.67073 5.67562 5.67861 5.73485 5.74690 5.76325 49.87525 49.88113 49.88917 49.91160 49.91891 49.92905 49.93572 49.95277 49.97537 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 -0.783612 0.407933 0.391678 0.314420 0.397269 0.405891 -0.764481 0.388871 -0.751546 0.432256 0.371557 0.338258 -0.749305 0.338389 -0.717465 0.391529 -0.732752 0.314359 -0.729477 0.419250 0.312339 -0.731568 0.395053 0.336070 -0.786318 0.393344 0.398059 -0.00000 -2.2880 -2.2284 -0.0250 3.1940 -69.4758 -51.5568 -61.4445 -7.8963 -21.9351 -12.3683 -8.6501 9.2689 -0.6188 -7.8963 -21.9351 -12.3683 -19.5228 -39.8744 -24.5053 -14.8237 -26.5119 12.0597 -9.0233 21.6335 20.0813 -9.4138 -1740.3389 -681.7578 -572.0101 -25.4561 -260.8441 -51.1661 -61.4413 -78.5067 -78.0910 -397.7534 -279.4124 -233.8267 -16.1224 -32.9267 -16.2601 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3273696 RMSD=1.505e-09 PG=C01 [X(H18O9)] 0 0.5888240266 -2.0867742778 -0.427904584 0 0.7132200153 -1.7695299625 -1.348940913 0 -0.3606012029 -1.9340493459 -0.2413088432 0 -1.5366599893 -1.7531381788 3.3169300359 0 1.4194086738 -0.9501262299 0.5546398979 0 0.6955435895 -0.1152119659 -2.7819962823 0 -1.6777466464 1.2375431882 -0.2265395073 0 -1.0040348012 1.3629998025 -0.9260785844 0 0.3320088187 1.5152629656 -2.1638076493 0 1.0979890982 1.7562434087 -1.5868577132 0 -1.1846890423 1.3087542831 0.6203274153 0 0.2555302752 2.2229912125 -2.8157811198 0 1.8345631586 -0.233684649 1.1011841469 0 2.5246765361 -0.6552178257 1.6275568003 0 -2.0304900326 -1.0374275671 2.8984705989 0 -2.1002535443 -1.291539771 1.9530138756 0 0.9269770558 -1.0479030054 -2.9892957089 0 0.2194337453 -1.3596521526 -3.5669429144 0 2.3944593993 1.9617901726 -0.4453075953 0 2.250653986 1.1882287272 0.145970246 0 2.2082306594 2.7347431387 0.1020746305 0 -2.0630052364 -1.4234331735 0.1541998393 0 -2.0048705461 -0.4639465064 -0.0842666581 0 -2.8128781086 -1.7817083558 -0.3364479931 0 -0.3374705634 1.1147563755 2.2309930964 0 0.4638404782 0.6538364969 1.9080320275 0 -0.9085336594 0.3938467765 2.5681327955 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:.5888,-2.0868,-.4279;.7132,-1.7695,-1.3489;-.3606,-1.934,-.2413;-1.5367,-1.7531,3.3169;1.4194,-.9501,.5546;.6955,-.1152,-2.782;-1.6777,1.2375,-.2265;-1.004,1.363,-.9261;.332,1.5153,-2.1638;1.098,1.7562,-1.5869;-1.1847,1.3088,.6203;.2555,2.223,-2.8158;1.8346,-.2337,1.1012;2.5247,-.6552,1.6276;-2.0305,-1.0374,2.8985;-2.1003,-1.2915,1.953;.927,-1.0479,-2.9893;.2194,-1.3597,-3.5669;2.3945,1.9618,-.4453;2.2507,1.1882,.146;2.2082,2.7347,.1021;-2.063,-1.4234,.1542;-2.0049,-.4639,-.0843;-2.8129,-1.7817,-.3364;-.3375,1.1148,2.231;.4638,.6538,1.908;-.9085,.3938,2.5681; 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 CONF111 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 45 599.5386662306 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) -0.0248165791 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982052 0.000000 0.979567 1.551453 0.000000 4.318887 5.180017 3.751920 0.000000 1.716751 2.189462 2.184050 4.124732 0.000000 3.072490 2.188773 3.298288 6.697943 3.514855 0.000000 4.028520 4.002374 3.434252 4.638993 3.871500 3.740697 0.000000 3.832273 3.597293 3.428330 5.291231 3.662807 2.918580 0.979276 0.000000 4.006743 3.405759 4.009173 6.649275 3.827602 1.781225 2.805219 1.827613 0.000000 4.046135 3.554677 4.190018 6.580598 3.466087 2.256693 3.134362 2.238252 0.988771 0.000000 3.971618 4.117756 3.455042 4.095209 3.447924 4.139899 0.982528 1.557867 3.177173 3.206639 0.000000 4.938331 4.278005 4.928338 7.525403 4.773157 2.379485 3.378289 2.428387 0.965297 1.561359 3.836262 0.000000 2.706274 3.101507 3.084197 4.310848 0.992145 4.048517 4.032826 3.836253 3.997081 3.424606 3.424358 4.885818 0.000000 3.165723 3.658224 3.667819 4.533637 1.568355 4.804320 4.967955 4.800631 4.888069 4.264158 4.316375 5.759893 0.964891 0.000000 4.361961 5.109249 3.667516 0.964996 4.171686 6.367845 3.881444 4.630641 6.142010 6.140859 3.377852 6.964833 4.337612 4.744560 0.000000 3.678629 4.364288 2.873023 1.546279 3.802635 5.623215 3.365297 4.066626 5.544570 5.661133 3.061999 6.375190 4.162626 4.679830 0.981493 0.000000 2.784659 1.804772 3.161415 6.807007 3.579320 0.983080 4.431780 3.714583 2.757760 3.139955 4.800244 3.343605 4.268336 4.901242 6.588817 5.800854 0.000000 3.243257 2.308973 3.424356 7.115223 4.312203 1.546432 4.637134 3.985458 3.201031 3.794918 5.159960 3.660721 5.066345 5.726535 6.853288 5.987947 0.965133 0.000000 4.433001 4.191166 4.775933 6.588537 3.229532 3.558141 4.141890 3.484172 2.721458 1.739604 3.791087 3.203496 2.743215 3.341026 6.305263 6.044712 4.205191 5.050477 0.000000 3.717076 3.653327 4.088674 5.748945 2.330352 3.562347 3.946331 3.431156 3.020468 2.157306 3.470032 3.717960 1.762783 2.380857 5.554998 5.324007 4.072137 4.939967 0.984219 0.000000 5.113745 4.962759 5.339891 6.670876 3.795434 4.327624 4.177369 3.641075 3.184582 2.245571 3.716710 3.548071 3.154269 3.730827 6.325809 6.180612 5.050405 5.846458 0.965280 1.547719 0.000000 2.794828 3.175947 1.820806 3.223136 3.537171 4.235833 2.715544 3.170588 4.443556 4.809731 2.907501 5.243358 4.183697 4.879320 2.771476 1.804028 4.354605 4.365833 5.629222 5.042668 5.961259 0.000000 3.078784 3.269857 2.211218 3.667339 3.517138 3.832962 1.738482 2.246787 3.701725 4.100581 2.076444 4.448620 4.024868 4.846001 3.037476 2.201027 4.168444 4.228339 5.036730 4.570797 5.293067 0.990384 0.000000 3.416578 3.668604 2.458846 3.869977 4.404295 4.589874 3.227458 3.675428 4.909132 5.419918 3.621792 5.621374 5.105083 5.797912 3.410393 2.447393 4.643553 4.450746 6.414203 5.890043 6.767730 0.965094 1.566195 0.000000 4.263515 4.715823 3.925306 3.292740 3.187558 5.264029 2.801943 3.236207 4.463506 4.128927 1.830207 5.200939 2.795084 3.418893 2.818464 2.995820 5.790280 6.328420 3.917077 3.324321 3.692864 3.705799 3.260821 4.594443 0.000000 3.603216 4.067280 3.463600 3.432277 2.305966 4.758307 3.079530 3.269519 4.164050 3.719099 2.191974 4.981973 1.821422 2.457506 3.172228 3.218865 5.205212 5.838598 3.313041 2.565763 3.261066 3.711593 3.363514 4.659019 0.979209 0.000000 4.167949 4.759596 3.689484 2.358980 3.358531 5.608573 3.018891 3.627381 5.018743 4.811050 2.169623 5.804080 3.173376 3.711085 1.848366 2.153856 6.027666 6.479678 4.738041 4.059357 4.612533 3.234561 2.995494 4.098312 0.979534 1.544907 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:-.1245,-1.4395,-1.6678;-.9971,-1.6758,-1.2842;.5198,-1.648,-.96;3.9162,-.0552,-1.0279;-.1279,.2742,-1.7698;-2.54,-1.3219,.2274;.4455,.0046,2.0495;-.5157,.0002,1.8621;-2.2797,.0072,1.3844;-2.3276,.8371,.849;.8077,.7453,1.5152;-2.931,.1064,2.0899;-.1253,1.2658,-1.7383;.0045,1.5688,-2.6451;3.6819,-.0046,-.0932;3.0505,-.7415,.054;-2.588,-1.9901,-.4921;-2.5552,-2.8442,-.0439;-2.2267,2.1918,-.2376;-1.4804,1.9151,-.8166;-1.897,2.9577,.2487;1.6605,-1.8216,.4486;1.1893,-1.2553,1.1105;1.7974,-2.6785,.8708;1.6346,1.8827,.3437;1.049,1.7331,-.4267;2.4113,1.3121,.168; 0.8668133 0.5762361 0.5035692 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= 1.15D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334481646016 -688.351571419190 -0.017089773173 -688.351646580680 -0.000075161490 -688.351660639700 -0.000014059020 -688.351668322241 -0.000007682541 -688.351668377518 -0.000000055277 -688.351668396000 -0.000000018482 -688.351668396237 -0.000000000237 -688.351668396 8 6.859035592676e+02 -2.826781594112e+03 8.530018661045e+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. PT890.400S Sat Oct 1 13:43:51 2022 -19.12971 -19.12845 -19.12794 -19.12484 -19.12275 -19.12266 -19.11271 -19.11243 -19.11066 -1.02749 -1.02129 -1.01802 -1.01202 -1.00780 -1.00474 -0.99853 -0.99169 -0.98781 -0.54366 -0.54173 -0.53631 -0.53073 -0.52876 -0.52756 -0.52326 -0.51941 -0.51733 -0.43331 -0.42723 -0.42701 -0.40443 -0.40311 -0.39569 -0.38776 -0.38378 -0.37076 -0.33164 -0.32726 -0.32659 -0.32407 -0.32124 -0.32096 -0.31822 -0.31727 -0.31143 0.00266 0.03439 0.04166 0.05446 0.06942 0.08038 0.08269 0.10246 0.10586 0.11688 0.12848 0.13118 0.13849 0.13958 0.14349 0.15094 0.15237 0.16222 0.16784 0.17107 0.18385 0.18722 0.19985 0.20585 0.20769 0.21135 0.21457 0.22054 0.22514 0.23379 0.24247 0.24506 0.25539 0.25985 0.26905 0.27081 0.27171 0.27539 0.28247 0.28615 0.28983 0.29296 0.29608 0.30424 0.31324 0.33335 0.35017 0.38626 0.39668 0.43381 0.44108 0.44879 0.45222 0.47191 0.48836 0.48990 0.49996 0.50538 0.52032 0.52458 0.53109 0.53513 0.54618 0.55349 0.56278 0.56739 0.57459 0.57813 0.58271 0.58885 0.60329 0.61096 0.62066 0.64042 0.64266 0.65526 0.66028 0.66367 0.68125 0.68598 0.70913 0.72907 0.73239 0.75287 0.76004 0.76563 0.77772 0.78918 0.79601 0.80745 0.82749 0.83773 0.84173 0.84541 0.85232 0.85882 0.87626 0.88495 0.88878 0.89504 0.90668 0.91413 0.91729 0.91968 0.92317 0.92857 0.93688 0.95093 0.95128 0.96298 0.97433 0.98281 0.98937 0.99640 1.00561 1.01352 1.02294 1.02495 1.03317 1.03798 1.04344 1.04972 1.05442 1.06303 1.06771 1.07795 1.08222 1.08395 1.09729 1.10260 1.11491 1.12472 1.12950 1.13348 1.15158 1.15722 1.16392 1.17047 1.18122 1.18761 1.20628 1.21768 1.22269 1.23335 1.25390 1.26483 1.28522 1.29786 1.29904 1.31705 1.32105 1.33410 1.34361 1.35229 1.36668 1.37967 1.38567 1.40025 1.41459 1.43155 1.44512 1.46146 1.47239 1.48739 1.49448 1.50743 1.53049 1.53427 1.53762 1.56228 1.56455 1.56546 1.58141 1.59396 1.60672 1.61523 1.62009 1.62955 1.64524 1.67210 1.68769 1.71821 1.74980 1.76358 1.77989 1.78878 1.81965 1.83516 1.88459 1.90628 1.91402 1.94783 2.02148 2.06491 2.08753 2.13693 2.17079 2.20146 2.21815 2.22919 2.23235 2.25330 2.27913 2.29242 2.30159 2.34181 2.37101 2.68884 2.71153 2.73013 2.74332 2.74466 2.75440 2.75776 2.77414 2.80624 2.81118 2.82175 2.84513 2.87649 2.88605 2.92081 2.95156 2.96799 2.97729 3.10067 3.11606 3.11668 3.13712 3.14712 3.16015 3.17605 3.18943 3.21378 3.22199 3.25209 3.25966 3.26399 3.28838 3.30390 3.30675 3.31945 3.33422 3.33728 3.36153 3.36564 3.37294 3.38783 3.39863 3.42460 3.42971 3.43646 3.45812 3.46242 3.47871 3.48376 3.49113 3.50242 3.51221 3.51912 3.52820 3.53388 3.53864 3.55230 3.57273 3.57886 3.59671 3.60586 3.62591 3.64340 3.78592 3.80033 3.81765 3.83368 3.84282 3.87190 3.93528 3.94437 3.99888 4.01262 4.02139 4.03246 4.04066 4.05360 4.06209 4.09982 4.13851 4.15612 4.16517 4.18267 4.19015 4.20070 4.21278 4.22021 4.24260 4.27564 4.29830 4.32007 4.33455 4.34408 4.35925 4.36369 4.37050 4.39921 4.40552 4.43391 4.63433 4.63908 4.64322 4.64602 4.65026 4.66484 4.76003 4.76073 4.77018 4.84000 4.84878 4.85299 4.86332 4.88068 4.89008 4.89555 4.90831 4.92779 5.01828 5.02872 5.03215 5.04319 5.05538 5.07389 5.12476 5.14103 5.14792 5.16457 5.18659 5.20808 5.22220 5.22514 5.23577 5.25291 5.26848 5.27401 5.28363 5.28592 5.30058 5.30829 5.31682 5.32696 5.32983 5.34278 5.35942 5.36121 5.37451 5.38044 5.39398 5.39794 5.41006 5.41936 5.42513 5.42974 5.44013 5.44896 5.46466 5.46857 5.47204 5.49901 5.57101 5.57238 5.57714 5.58193 5.58527 5.59106 5.59589 5.59751 5.60228 5.60895 5.62227 5.62930 5.64404 5.65656 5.69325 5.70530 5.71779 5.72457 5.73233 5.75910 5.76165 5.78236 5.80131 5.83057 5.87832 5.89592 5.91726 5.92401 5.95361 5.98752 6.92732 6.93921 6.94517 6.95812 6.96517 6.98120 6.99111 7.00603 7.00895 7.01760 7.02506 7.03202 7.05421 7.06598 7.09521 7.11683 7.12557 7.17243 14.35974 14.37051 14.37396 14.37755 14.38062 14.38688 14.38767 14.39056 14.39583 14.39887 14.40257 14.41197 14.41906 14.42435 14.42878 14.44330 14.45186 14.45346 14.46113 14.46268 14.46323 14.47328 14.48288 14.49163 14.49986 14.50984 14.51838 14.66939 14.67502 14.67579 14.67868 14.68231 14.68598 14.69433 14.70646 14.71851 15.05026 15.05217 15.05581 15.06890 15.06959 15.07133 15.07432 15.07826 15.08994 50.00216 50.00777 50.01672 50.03641 50.03958 50.05027 50.06407 50.08886 50.09137 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 -0.873325 0.454186 0.431515 0.287684 0.467871 0.486396 -0.873960 0.432208 -0.779086 0.501993 0.433778 0.297319 -0.765410 0.299970 -0.765204 0.464746 -0.793376 0.293060 -0.796861 0.487688 0.293024 -0.762711 0.476522 0.298185 -0.856788 0.428876 0.431702 -0.00000 -2.2551 -2.1407 -0.0229 3.1094 -68.2889 -51.2728 -60.5908 -7.6395 -20.9773 -11.9144 -8.2381 8.7781 -0.5399 -7.6395 -20.9773 -11.9144 -18.6899 -38.5602 -23.9483 -14.3315 -24.9277 12.0640 -8.8949 20.6888 19.6505 -9.1651 -1716.3296 -679.6518 -563.7824 -23.5075 -249.8148 -49.7854 -58.6028 -76.2221 -76.3434 -394.1102 -277.4374 -232.0737 -14.2971 -30.5072 -15.0814 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF111 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3516684 RMSD=7.817e-09 Dipole=0.1373578,-0.3641567,-1.1597686 Quadrupole=-4.8935235,1.9068945,2.986629,8.9594563,14.5758203,-9.116995 PG=C01 [X(H18O9)] 0 0.5888240266 -2.0867742778 -0.427904584 0 0.7132200153 -1.7695299625 -1.348940913 0 -0.3606012029 -1.9340493459 -0.2413088432 0 -1.5366599893 -1.7531381788 3.3169300359 0 1.4194086738 -0.9501262299 0.5546398979 0 0.6955435895 -0.1152119659 -2.7819962823 0 -1.6777466464 1.2375431882 -0.2265395073 0 -1.0040348012 1.3629998025 -0.9260785844 0 0.3320088187 1.5152629656 -2.1638076493 0 1.0979890982 1.7562434087 -1.5868577132 0 -1.1846890423 1.3087542831 0.6203274153 0 0.2555302752 2.2229912125 -2.8157811198 0 1.8345631586 -0.233684649 1.1011841469 0 2.5246765361 -0.6552178257 1.6275568003 0 -2.0304900326 -1.0374275671 2.8984705989 0 -2.1002535443 -1.291539771 1.9530138756 0 0.9269770558 -1.0479030054 -2.9892957089 0 0.2194337453 -1.3596521526 -3.5669429144 0 2.3944593993 1.9617901726 -0.4453075953 0 2.250653986 1.1882287272 0.145970246 0 2.2082306594 2.7347431387 0.1020746305 0 -2.0630052364 -1.4234331735 0.1541998393 0 -2.0048705461 -0.4639465064 -0.0842666581 0 -2.8128781086 -1.7817083558 -0.3364479931 0 -0.3374705634 1.1147563755 2.2309930964 0 0.4638404782 0.6538364969 1.9080320275 0 -0.9085336594 0.3938467765 2.5681327955