Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF56 water EM64L-G16RevC.01 30-Sep-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:1.6019,1.1613,.9958;1.2101,.3103,1.2177;1.8102,1.0774,.043;-1.4538,1.8665,.8399;-1.0768,.6377,-1.8952;3.2662,-1.6788,-.4506;1.9089,.831,-1.7216;.975,1.0861,-1.9387;-2.3611,.265,1.275;-3.2482,.1608,1.633;2.4776,1.459,-2.1777;-1.766,-.2777,1.8479;-.6533,1.4979,-2.073;-.7493,1.9723,-1.2209;-.8146,2.5279,.5258;.0503,2.1335,.7526;2.5396,-1.7729,-1.0738;2.3506,-.861,-1.3696;-1.7346,-.912,-1.0954;-2.0758,-.5009,-.2697;-2.4872,-1.3658,-1.4878;-.6275,-1.2941,2.6189;.0544,-.7275,2.9929;-.2185,-1.6956,1.8156;.2038,-2.4061,.3021;-.4657,-1.9764,-.2615;1.0587,-2.1655,-.1084; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211447/Gau-6088.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211447/" 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 CONF56 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 3 4 4 5 5 6 7 7 7 8 9 9 9 12 13 14 15 17 17 19 19 19 22 22 24 25 25 2 3 16 7 9 15 13 19 17 8 11 18 13 10 12 20 22 14 15 16 18 27 20 21 26 23 24 25 26 27 0.9628 0.9789 1.8471 1.7844 1.8914 0.9719 0.9752 1.8638 0.9619 0.9921 0.9622 1.7838 1.6849 0.9623 0.9884 1.7475 1.7099 0.98 1.834 0.9773 0.9771 1.811 0.9835 0.9625 1.8543 0.9623 0.9867 1.7245 0.9749 0.9783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 13 3 3 3 8 8 11 4 4 4 10 10 12 5 5 8 4 4 14 6 6 18 5 5 5 20 20 21 12 12 23 24 24 26 1 1 1 5 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 16 16 19 8 11 18 11 18 18 10 12 20 12 20 20 8 14 14 14 16 16 18 27 27 20 21 26 21 26 26 23 24 24 26 27 27 103.5999 98.8361 95.4887 164.7898 97.4031 114.2873 87.106 106.5467 121.346 124.4876 128.2756 108.0293 95.1341 106.2535 115.5911 99.9861 100.9259 103.0562 98.2605 97.1826 103.4384 93.8564 104.528 107.0666 101.8582 97.7694 119.5442 115.3881 105.5482 95.7229 116.6018 107.2812 98.6731 105.2056 99.0672 118.7399 104.4269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 9 7 9 13 1 7 9 22 19 17 1 9 7 9 13 1 7 9 22 19 17 3 4 8 12 14 16 18 20 24 26 27 3 4 8 12 14 16 18 20 24 26 27 7 15 13 22 15 15 17 19 25 25 25 7 15 13 22 15 15 17 19 25 25 25 6 2 2 1 3 5 2 1 1 1 1 6 2 2 1 3 5 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.4762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.0759 171.8926 175.9368 171.6391 170.9021 173.2201 169.393 184.4654 171.4791 184.1662 170.0541 172.3801 179.2379 187.8441 188.7852 177.3556 179.0265 177.4156 189.4001 173.6151 173.6951 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 16 16 16 2 2 3 3 3 3 11 11 18 18 3 3 8 8 11 11 10 10 12 12 20 20 19 19 13 13 13 4 4 4 10 10 10 12 12 12 4 4 10 10 20 20 5 5 8 8 6 6 18 18 5 5 20 20 21 21 12 12 23 23 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 19 19 19 19 19 19 22 22 22 22 7 7 7 7 7 7 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 13 13 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 25 25 25 25 25 25 25 25 25 25 25 25 25 25 8 11 18 8 11 18 4 14 4 14 5 14 5 14 5 14 6 27 6 27 6 27 14 16 14 16 14 16 8 14 20 21 26 5 21 26 5 21 26 5 21 26 23 24 23 24 23 24 4 16 4 16 24 26 24 26 24 27 24 27 24 27 26 27 26 27 83.0578 -165.7181 -38.1625 -16.171 95.0531 -137.3914 8.9314 -88.1758 113.0897 15.9826 -84.76 19.609 158.2685 -97.3625 3.3069 107.6759 -52.3473 57.4958 -147.9282 -38.0852 64.188 174.0311 -117.3707 148.5851 111.6982 17.654 10.9109 -83.1333 72.0842 -29.1591 41.2686 154.1173 -58.8771 -10.4762 -135.5504 105.1252 127.4959 2.4217 -116.9027 -119.1276 115.7982 -3.5262 22.2012 -85.7713 -121.4406 130.5869 119.0733 11.1008 -14.5076 89.0679 -116.108 -12.5325 39.7176 148.2387 -70.4263 38.0948 96.3403 -24.462 -3.343 -124.1453 -112.7618 126.4359 -6.4787 104.5701 -116.532 -5.4831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 608.5128837555 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.74D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 43 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00156 0.00222 0.00285 0.00400 0.00450 0.00474 0.00640 0.00674 0.00733 0.00858 0.00973 0.01058 0.01235 0.01371 0.01528 0.01679 0.01880 0.02067 0.02453 0.02554 0.03061 0.03311 0.03568 0.03716 0.04029 0.04361 0.04436 0.04732 0.04775 0.04984 0.05237 0.05256 0.05496 0.05633 0.05717 0.05787 0.05893 0.05993 0.06174 0.06324 0.06418 0.06547 0.06793 0.07098 0.07173 0.07241 0.07509 0.07685 0.07963 0.08290 0.08435 0.08996 0.09467 0.10027 0.13007 0.14842 0.42888 0.43510 0.47267 0.47830 0.47964 0.49300 0.49876 0.50252 0.50767 0.51333 0.51726 0.53459 0.54760 0.54989 0.55092 0.55269 0.56471 0.63698 -7.10349082e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 1.82619 1.85202 3.49773 3.45437 3.49809 1.84736 1.84875 3.50343 1.82408 1.87034 1.82298 3.38676 3.28683 1.82347 1.86569 3.37938 3.32254 1.85542 3.49021 1.85204 1.85233 3.42252 1.85881 1.82399 3.48817 1.82359 1.86589 3.32238 1.84848 1.85413 1.81645 1.81245 1.68727 2.88042 1.70038 2.10748 1.40131 1.86383 2.10250 2.18909 2.18087 1.77521 1.66968 1.85896 2.13327 1.78388 1.83284 1.79877 1.71438 1.68255 1.81393 1.64398 1.82914 1.85488 1.77982 1.73773 2.13293 1.87059 1.84968 1.70015 2.08326 1.92377 1.72171 1.84371 1.76350 2.05728 1.84204 3.17235 2.96518 2.97144 3.00052 3.00272 2.99368 3.01995 2.89274 3.24884 3.04469 3.16348 2.96064 3.02669 3.11729 3.29579 3.29697 3.15802 3.08082 3.10615 3.31081 2.98512 3.12694 1.51933 -2.78314 -0.57839 -0.30474 1.67597 -2.40246 0.16487 -1.51582 2.00611 0.32543 -1.44509 0.38519 2.67577 -1.77714 -0.05491 1.77536 -0.81051 1.09185 -2.41738 -0.51502 1.28373 -3.09709 -2.17977 2.45433 1.99683 0.34774 0.20164 -1.44745 1.46665 -0.32013 0.58152 2.60355 -1.17942 -0.20422 -2.46383 1.66912 2.22009 -0.03952 -2.18975 -1.98930 2.03428 -0.11596 0.41967 -1.47542 -1.92529 2.46281 2.10681 0.21173 -0.27470 1.54175 -2.12188 -0.30543 0.58257 2.53808 -1.33205 0.62346 1.66953 -0.44907 -0.09816 -2.21676 -2.04111 2.12348 -0.04254 1.94073 -2.02004 -0.03677 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00001 0.00002 0.00002 -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 0.00001 -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 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00018 0.00033 0.00026 -0.00003 -0.00001 0.00021 0.00000 -0.00002 -0.00000 0.00017 0.00025 0.00000 0.00000 0.00026 0.00007 -0.00001 0.00012 -0.00001 -0.00001 -0.00016 -0.00002 -0.00000 -0.00035 -0.00001 0.00001 -0.00019 0.00001 0.00001 -0.00002 0.00012 -0.00011 -0.00019 0.00027 0.00002 0.00000 -0.00004 0.00003 -0.00014 0.00043 -0.00027 0.00005 -0.00005 -0.00019 -0.00009 -0.00017 0.00008 -0.00013 -0.00010 0.00002 0.00011 0.00000 -0.00046 0.00001 -0.00024 0.00044 0.00020 -0.00002 0.00004 -0.00050 -0.00019 0.00009 -0.00001 0.00005 0.00006 -0.00003 0.00003 0.00011 -0.00009 0.00000 0.00013 0.00004 -0.00007 0.00014 0.00009 0.00002 0.00000 -0.00007 -0.00019 -0.00011 0.00006 -0.00022 0.00001 -0.00007 -0.00010 0.00004 0.00000 -0.00005 0.00010 0.00025 0.00011 0.00001 0.00016 0.00002 0.00001 0.00008 -0.00002 0.00005 -0.00022 -0.00021 -0.00033 -0.00032 -0.00012 -0.00011 0.00058 0.00007 0.00028 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-0.00007 0.00017 0.00012 0.00000 -0.00013 -0.00004 0.00018 -0.00019 0.00023 -0.00001 -0.00007 0.00012 0.00015 0.00006 0.00002 0.00003 -0.00016 0.00008 -0.00008 -0.00004 -0.00002 0.00003 0.00006 0.00008 0.00018 0.00021 0.00014 0.00017 0.00004 0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00015 0.00003 0.00019 0.00004 0.00020 0.00014 0.00016 -0.00014 -0.00012 -0.00004 -0.00001 -0.00027 -0.00024 0.00013 0.00025 0.00005 0.00016 0.00006 0.00013 -0.00007 -0.00017 -0.00009 -0.00001 -0.00011 -0.00004 0.00015 0.00006 -0.00005 -0.00014 -0.00006 -0.00015 -0.00007 -0.00007 -0.00013 -0.00013 -0.00021 -0.00005 -0.00028 -0.00012 0.00011 0.00033 -0.00004 0.00018 -0.00000 0.00021 0.00014 0.00012 -0.00020 -0.00023 0.00001 -0.00003 0.00005 0.00036 0.00062 -0.00004 -0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00007 0.00039 -0.00000 -0.00002 0.00040 0.00017 -0.00002 0.00031 -0.00000 0.00001 -0.00031 -0.00002 0.00001 -0.00037 0.00001 0.00006 -0.00046 0.00003 0.00005 -0.00006 0.00004 -0.00015 -0.00011 0.00023 0.00006 -0.00003 -0.00002 -0.00003 -0.00008 0.00046 -0.00006 -0.00015 0.00005 -0.00022 -0.00017 -0.00009 0.00003 -0.00017 -0.00014 0.00004 0.00007 0.00004 -0.00030 -0.00011 -0.00009 0.00045 0.00016 -0.00001 0.00007 -0.00059 0.00012 0.00014 -0.00000 0.00021 -0.00017 -0.00005 -0.00018 -0.00010 -0.00003 -0.00013 0.00006 0.00021 0.00005 0.00014 -0.00004 -0.00003 0.00019 -0.00026 0.00003 -0.00013 -0.00002 -0.00009 0.00016 -0.00000 -0.00008 0.00006 -0.00016 0.00003 0.00003 0.00021 0.00009 0.00004 0.00022 0.00010 0.00019 0.00029 0.00011 0.00022 -0.00017 -0.00020 -0.00032 -0.00035 -0.00011 -0.00014 0.00057 0.00022 0.00030 -0.00004 0.00062 0.00027 0.00030 0.00024 0.00000 -0.00005 0.00021 0.00015 -0.00057 -0.00037 0.00062 0.00075 0.00053 -0.00027 -0.00077 -0.00010 0.00007 -0.00043 0.00025 -0.00018 -0.00068 -0.00001 0.00008 0.00000 -0.00045 -0.00053 -0.00013 -0.00020 -0.00023 -0.00019 -0.00012 -0.00008 -0.00026 -0.00004 -0.00018 0.00003 -0.00003 0.00009 0.00003 0.00016 0.00022 0.00035 0.00016 0.00016 -0.00001 -0.00001 1.82619 1.85198 3.49778 3.45473 3.49870 1.84732 1.84874 3.50340 1.82408 1.87031 1.82299 3.38683 3.28722 1.82347 1.86568 3.37978 3.32271 1.85540 3.49052 1.85204 1.85234 3.42221 1.85878 1.82399 3.48781 1.82360 1.86594 3.32192 1.84850 1.85418 1.81639 1.81249 1.68712 2.88032 1.70061 2.10754 1.40128 1.86381 2.10246 2.18901 2.18133 1.77515 1.66953 1.85901 2.13306 1.78371 1.83275 1.79881 1.71421 1.68241 1.81397 1.64405 1.82918 1.85458 1.77970 1.73764 2.13338 1.87075 1.84967 1.70022 2.08267 1.92390 1.72185 1.84371 1.76371 2.05711 1.84200 3.17217 2.96509 2.97141 3.00040 3.00278 2.99389 3.02000 2.89288 3.24880 3.04466 3.16366 2.96038 3.02672 3.11717 3.29578 3.29688 3.15818 3.08082 3.10607 3.31088 2.98497 3.12697 1.51936 -2.78293 -0.57830 -0.30470 1.67620 -2.40236 0.16506 -1.51552 2.00623 0.32565 -1.44526 0.38498 2.67544 -1.77750 -0.05502 1.77522 -0.80995 1.09207 -2.41708 -0.51506 1.28435 -3.09681 -2.17947 2.45457 1.99683 0.34769 0.20185 -1.44729 1.46608 -0.32050 0.58213 2.60430 -1.17889 -0.20449 -2.46460 1.66903 2.22017 -0.03994 -2.18950 -1.98948 2.03359 -0.11597 0.41974 -1.47541 -1.92574 2.46228 2.10668 0.21153 -0.27493 1.54155 -2.12200 -0.30552 0.58231 2.53803 -1.33224 0.62349 1.66950 -0.44897 -0.09812 -2.21660 -2.04089 2.12382 -0.04238 1.94089 -2.02005 -0.03678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.000903 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.551605e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 5 6 7 7 7 8 9 9 9 12 13 14 15 17 17 19 19 19 22 22 24 25 25 2 3 16 7 9 15 13 19 17 8 11 18 13 10 12 20 22 14 15 16 18 27 20 21 26 23 24 25 26 27 0.9664 0.98 1.8509 1.828 1.8511 0.9776 0.9783 1.8539 0.9653 0.9897 0.9647 1.7922 1.7393 0.9649 0.9873 1.7883 1.7582 0.9818 1.8469 0.9801 0.9802 1.8111 0.9836 0.9652 1.8459 0.965 0.9874 1.7581 0.9782 0.9812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 13 3 3 3 8 8 11 4 4 4 10 10 12 5 5 8 4 4 14 6 6 18 5 5 5 20 20 21 12 12 23 24 24 26 1 1 1 5 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 16 16 19 8 11 18 11 18 18 10 12 20 12 20 20 8 14 14 14 16 16 18 27 27 20 21 26 21 26 26 23 24 24 26 27 27 104.0749 103.8457 96.6732 165.0362 97.4246 120.7496 80.2892 106.7897 120.4641 125.4255 124.9544 101.7123 95.6656 106.5106 122.2276 102.2088 105.0139 103.062 98.2266 96.4031 103.9308 94.1932 104.8021 106.277 101.9759 99.5645 122.2078 107.1771 105.979 97.4113 119.362 110.2241 98.6467 105.6369 101.0409 117.8735 105.5414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 7 9 13 1 7 9 22 19 17 1 9 7 9 13 1 7 9 22 19 3 4 8 12 14 16 18 20 24 26 27 3 4 8 12 14 16 18 20 24 26 7 15 13 22 15 15 17 19 25 25 25 7 15 13 22 15 15 17 19 25 25 6 2 2 1 3 5 2 1 1 1 1 6 2 2 1 3 5 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.7621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.8926 170.2508 171.9172 172.043 171.5251 173.0303 165.7419 186.1446 174.4478 181.2539 169.632 173.4167 178.6077 188.835 188.9024 180.9412 176.518 177.9691 189.6956 171.0349 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 16 16 16 2 2 3 3 3 3 11 11 18 18 3 3 8 8 11 11 10 10 12 12 20 20 19 19 13 13 13 4 4 4 10 10 10 12 12 12 4 4 10 10 20 20 5 5 8 8 6 6 18 18 5 5 20 20 21 21 12 12 23 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 19 19 19 19 19 19 22 22 22 7 7 7 7 7 7 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 13 13 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 25 25 25 25 25 25 25 25 25 25 25 25 25 8 11 18 8 11 18 4 14 4 14 5 14 5 14 5 14 6 27 6 27 6 27 14 16 14 16 14 16 8 14 20 21 26 5 21 26 5 21 26 5 21 26 23 24 23 24 23 24 4 16 4 16 24 26 24 26 24 27 24 27 24 27 26 27 26 87.0514 -159.4622 -33.1395 -17.4601 96.0263 -137.651 9.4462 -86.8498 114.9419 18.6459 -82.7974 22.0696 153.3102 -101.8228 -3.1462 101.7208 -46.439 62.5585 -138.5058 -29.5083 73.5525 -177.4499 -124.8918 140.6228 114.4097 19.9242 11.553 -82.9325 84.0326 -18.3423 33.3186 149.1724 -67.5759 -11.7009 -141.1669 95.6338 127.202 -2.264 -125.4634 -113.9785 116.5555 -6.6438 24.0453 -84.5351 -110.311 141.1086 120.7115 12.1311 -15.7392 88.3355 -121.5747 -17.5 33.3786 145.4211 -76.3211 35.7214 95.657 -25.7297 -5.624 -127.0107 -116.9471 121.6662 -2.4376 111.1956 -115.7399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0262570172 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:1.6019,1.1613,.9958;1.2101,.3103,1.2177;1.8102,1.0774,.043;-1.4538,1.8665,.8399;-1.0768,.6377,-1.8952;3.2662,-1.6788,-.4506;1.9089,.831,-1.7216;.975,1.0861,-1.9387;-2.3611,.265,1.275;-3.2482,.1608,1.633;2.4776,1.459,-2.1777;-1.766,-.2777,1.8479;-.6533,1.4979,-2.073;-.7493,1.9723,-1.2209;-.8146,2.5279,.5258;.0503,2.1335,.7526;2.5396,-1.7729,-1.0738;2.3506,-.861,-1.3696;-1.7346,-.912,-1.0954;-2.0758,-.5009,-.2697;-2.4872,-1.3658,-1.4878;-.6275,-1.2941,2.6189;.0544,-.7275,2.9929;-.2185,-1.6956,1.8156;.2038,-2.4061,.3021;-.4657,-1.9764,-.2615;1.0587,-2.1655,-.1084; 0.000000 0.962762 0.000000 0.978940 1.525932 0.000000 3.139961 3.108172 3.451316 0.000000 3.975858 3.876407 3.504901 3.022018 0.000000 3.595508 3.311690 3.155934 6.042600 5.129754 0.000000 2.754550 3.065727 1.784402 4.352125 2.996933 3.123593 0.000000 3.001678 3.258804 2.150497 3.772085 2.100672 3.887004 0.992133 0.000000 4.072666 3.571864 4.424606 1.891374 3.440626 6.198534 5.247086 4.704376 0.000000 4.993072 4.480056 5.381052 2.599676 4.170204 7.082587 6.188533 5.607931 0.962332 0.000000 3.305547 3.801937 2.349991 4.972718 3.658982 3.667497 0.962239 1.566526 6.062943 6.999421 0.000000 3.760288 3.098373 4.228853 2.389828 3.914497 5.706932 5.241662 4.869429 0.988354 1.560559 6.101622 0.000000 3.823214 3.963702 3.274587 3.043261 0.975189 5.299637 2.670755 1.684921 3.955420 4.717626 3.132898 4.445695 0.000000 3.331623 3.542270 2.991511 2.180400 1.530735 5.481601 2.935830 2.067317 3.426632 4.203653 3.404692 3.938706 0.979985 0.000000 2.815702 3.081479 3.037529 0.971944 3.082633 5.941564 3.917563 3.369719 2.841401 3.570920 4.392027 3.244154 2.800083 1.834042 0.000000 1.847130 2.210235 2.171664 1.530100 3.243185 5.130572 3.357418 3.032337 3.094930 3.942895 3.864377 3.211269 2.980414 2.135380 0.977264 0.000000 3.711108 3.370282 3.146998 5.731979 4.423123 0.961906 2.756419 3.371967 5.804037 6.675753 3.415800 5.413944 4.678835 4.986518 5.683895 4.979207 0.000000 3.200803 3.060506 2.458583 5.176371 3.777495 1.533487 1.783802 2.451032 5.519185 6.434799 2.460010 5.257272 3.883672 4.202291 5.009545 4.331496 0.977121 0.000000 4.450176 3.938952 4.221249 3.397703 1.863800 5.100155 4.087146 3.470645 2.719658 3.299478 4.953330 3.011041 2.816473 3.050524 3.912488 3.984430 4.360102 4.094708 0.000000 4.229642 3.696881 4.205891 2.687507 2.221862 5.473280 4.445163 3.822519 1.747528 2.330824 5.311807 2.151677 3.044812 2.963310 3.375954 3.536251 4.854552 4.575204 0.983515 0.000000 5.410716 4.878420 5.174974 4.115088 2.483805 5.854568 4.919998 4.266426 3.210646 3.556583 5.753722 3.582018 3.450620 3.772888 4.691820 4.868595 5.060292 4.865575 0.962499 1.549579 0.000000 3.692367 2.813205 4.266322 3.719858 4.930529 4.972945 5.457903 5.385618 2.691136 3.155452 6.342582 1.709903 5.459823 5.042602 4.361627 3.961130 4.888359 4.996428 3.894563 3.327194 4.508712 0.000000 3.154465 2.358819 3.878460 3.693121 5.199648 4.803973 5.300406 5.334542 3.125820 3.680412 6.114558 2.197100 5.578216 5.068583 4.176036 3.633717 4.879329 4.931693 4.466414 3.902969 5.190759 0.962254 0.000000 3.485349 2.534153 3.866152 3.894459 4.466618 4.156790 4.839529 4.822570 2.954126 3.557924 5.759075 2.099117 5.050628 4.791177 4.456099 3.982934 3.995274 4.176388 3.374423 3.037285 4.021015 0.986746 1.548444 0.000000 3.893907 3.038102 3.844802 4.614380 3.966406 3.236340 4.181079 4.220374 3.828828 4.503002 5.124328 3.286319 4.649416 4.732685 5.042990 4.564465 2.783926 3.129002 2.818266 3.025400 3.395213 2.700962 3.175032 1.724545 0.000000 3.962464 3.197704 3.820747 4.117983 3.142598 3.748513 3.956269 3.777283 3.313182 3.987426 4.912954 3.004330 3.922745 4.073497 4.585908 4.264479 3.119819 3.225467 1.854337 2.183940 2.442006 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0.5512759 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= 2.80D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -5.18508965e-01 3.67179927e-01 1.41434004e-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 0.000188732 0.002443779 0.002054385 -0.001285054 -0.003467465 0.002148500 0.000989857 -0.000375612 -0.002886742 -0.002740541 -0.003033383 0.001197720 -0.001540995 -0.002948550 0.000470545 0.002744097 -0.000141762 0.002040343 0.000651068 -0.001527946 0.000813918 -0.000203843 0.000430004 -0.000715539 0.000939327 0.002357786 -0.001821992 -0.002510160 0.000059309 0.001066965 0.001714589 0.001377871 -0.001598381 0.000061054 -0.000747368 0.001063895 0.000032367 0.001399564 -0.002182661 -0.000573505 0.001236989 0.001714752 -0.000129727 0.003505995 -0.001545552 0.002354684 -0.000631654 0.000923478 -0.001465703 -0.002768863 -0.000382796 -0.000611948 0.003232506 -0.000879758 0.002464769 0.000100348 -0.001492260 -0.000725121 0.001172892 0.001824738 -0.001973975 -0.001513734 -0.001544139 -0.001300499 -0.000224527 0.000584849 0.002036523 0.001532642 0.002131163 0.001193604 -0.001055014 -0.001193841 -0.000261192 -0.001790946 0.001853409 -0.002471855 0.001470877 -0.002025256 0.002423448 -0.000093735 -0.001619743 0.003505995 0.001688529 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.327092529118 -688.327092962129 -0.000000433010 -688.327092963555 -0.000000001427 -688.327092966618 -0.000000003063 -688.327092966767 -0.000000000149 -688.327092967 5 6.859507118675e+02 -2.841960464999e+03 8.599906518379e+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) PT19014.400S Fri Sep 30 06:40:12 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 -0.685384 0.300780 0.404680 0.372873 0.370586 0.307075 -0.798172 0.429898 -0.785265 0.343448 0.341544 0.440063 -0.751785 0.381504 -0.749955 0.374695 -0.728231 0.413289 -0.739172 0.417678 0.339091 -0.700314 0.303335 0.397693 -0.798757 0.373525 0.425280 -0.00000 -19.13060 -19.13053 -19.12898 -19.12420 -19.12373 -19.12360 -19.11472 -19.11253 -19.11197 -1.02927 -1.02377 -1.01613 -1.01444 -1.00896 -1.00739 -1.00278 -0.99300 -0.99004 -0.54922 -0.54210 -0.53529 -0.53347 -0.53254 -0.52699 -0.52119 -0.52034 -0.51903 -0.43554 -0.43411 -0.41730 -0.40510 -0.40448 -0.39786 -0.38708 -0.38324 -0.37139 -0.33212 -0.33012 -0.32698 -0.32512 -0.32358 -0.32023 -0.31785 -0.31440 -0.31168 0.00073 0.03633 0.04420 0.05544 0.07269 0.08150 0.09380 0.10236 0.10639 0.11481 0.12498 0.13450 0.14080 0.14732 0.15044 0.15185 0.15623 0.16753 0.17821 0.18659 0.18881 0.19280 0.20095 0.20471 0.20872 0.21347 0.21796 0.22678 0.23616 0.23893 0.24530 0.24842 0.25219 0.26313 0.26702 0.26955 0.27199 0.27920 0.28661 0.28710 0.29095 0.29707 0.29992 0.31316 0.33231 0.35369 0.38439 0.39470 0.41849 0.45048 0.45469 0.46831 0.49239 0.50239 0.51777 0.53310 0.53626 0.54075 0.55064 0.55912 0.57552 0.58160 0.58941 0.59275 0.60765 0.62045 0.63261 0.64717 0.65780 0.65950 0.66940 0.69581 0.93545 0.94126 0.95627 0.95969 0.96897 0.97581 0.98558 1.00022 1.00385 1.01991 1.03518 1.03847 1.04589 1.04899 1.05352 1.06658 1.06760 1.07360 1.08048 1.08497 1.09102 1.10507 1.10686 1.11820 1.12956 1.14667 1.15099 1.23259 1.23999 1.25223 1.25784 1.26796 1.28257 1.30484 1.31148 1.32129 1.33227 1.33993 1.35446 1.35829 1.37908 1.39372 1.39833 1.40701 1.43056 1.44229 1.46030 1.46951 1.47157 1.48455 1.51833 1.52968 1.55826 1.56439 1.58197 1.59975 1.61015 1.62309 1.64498 1.66170 1.67182 1.68716 1.68951 1.71266 1.72379 1.73762 1.74865 1.78530 1.81453 1.82263 1.83340 1.85640 2.02743 2.03045 2.03686 2.04574 2.06528 2.10625 2.22127 2.24399 2.27022 2.29839 2.30077 2.33103 2.34039 2.36474 2.38509 2.40830 2.43215 2.46834 2.55240 2.55519 2.56357 2.60534 2.60815 2.66587 2.67182 2.69670 2.70379 2.72716 2.73712 2.74073 2.75578 2.76350 2.77683 2.80851 2.83307 2.85801 3.07250 3.07360 3.08025 3.08430 3.09111 3.10264 3.11107 3.12607 3.12903 3.13382 3.14162 3.14694 3.15002 3.15690 3.15952 3.16765 3.19885 3.21934 3.29333 3.30223 3.32085 3.32538 3.33482 3.34616 3.34930 3.35438 3.39162 3.67859 3.69807 3.70324 3.71755 3.71940 3.72908 3.74370 3.74602 3.78752 3.89498 3.90298 3.91279 3.92214 3.92296 3.93296 3.94066 3.95670 3.96407 5.00006 5.00619 5.01479 5.02207 5.02900 5.03831 5.04876 5.06007 5.06880 5.34905 5.37371 5.38763 5.41494 5.42082 5.46110 5.47253 5.48144 5.52040 5.63959 5.64117 5.65178 5.66731 5.67911 5.70116 5.72014 5.74705 5.77310 49.88380 49.89157 49.89766 49.91541 49.92568 49.92820 49.93525 49.95656 49.96777 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 -0.668201 0.298625 0.387093 0.377226 0.370507 0.305686 -0.790981 0.422964 -0.769219 0.352213 0.349013 0.423423 -0.746336 0.368091 -0.761422 0.380494 -0.725047 0.412935 -0.732150 0.400540 0.346819 -0.708159 0.312024 0.395651 -0.805004 0.378771 0.424445 -0.00000 -5.29299412e-01 3.19849862e-01 1.56268510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3453 0.8130 0.3972 1.6213 -43.6833 -85.0623 -62.4129 -3.5901 -13.8841 -9.6510 20.0362 -21.3428 1.3066 -3.5901 -13.8841 -9.6510 -33.5769 4.4248 47.2331 33.4468 -34.5013 -6.0189 -24.9160 17.4968 -20.6202 -1.5277 -918.9766 -1181.6663 -558.4873 -60.0763 -122.9558 6.9508 -31.0024 -40.1825 -43.7114 -371.6482 -298.6044 -308.9024 -29.2105 -69.6274 -16.4977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.327093 9.084E-9 1.245E-5 18.8396083,-18.306499,-0.5331094,7.2925862,-2.0234987,-0.1807707 C01 [X(H18O9)] -0.4484976 -0.335125 0.3056515 0.000006536 -0.000005589 -0.000001787 0.000003548 0.000001089 -0.000008287 -0.000003624 0.000000487 -0.000002739 0.000007621 0.000008003 -0.000010954 -0.000012691 0.000009460 0.000016242 -0.000000071 -0.000006586 -0.000004287 -0.000000395 0.000001252 -0.000000378 0.000004897 -0.000004354 0.000008366 -0.000010762 -0.000003355 0.000055336 0.000000978 0.000001925 -0.000007955 0.000002349 0.000000856 -0.000010832 0.000003317 -0.000002473 -0.000019495 -0.000001874 -0.000000807 -0.000010414 -0.000004244 -0.000004727 0.000001265 0.000017083 0.000001420 0.000014956 0.000002697 -0.000004835 -0.000001496 0.000004661 -0.000014966 -0.000007416 -0.000020044 0.000012270 -0.000008519 0.000001739 0.000041022 -0.000008056 0.000000518 -0.000003358 0.000004630 -0.000004355 -0.000016126 0.000011694 -0.000013022 0.000004002 0.000006526 0.000018551 0.000003058 0.000009819 0.000014583 -0.000020193 -0.000022187 -0.000011152 -0.000007487 0.000029710 -0.000013978 -0.000001455 -0.000020248 0.000007136 0.000011469 -0.000013496 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6592,1.0392,.9848;1.3744,.137,1.1819;1.8795,1.0164,.0301;-1.4507,1.7519,.8907;-1.1077,.5798,-1.8844;3.2618,-1.5759,-.2785;1.9804,.8757,-1.7897;1.035,1.092,-1.9873;-2.4734,.2587,1.2794;-3.3303,.2756,1.7226;2.5197,1.4893,-2.3027;-1.8652,-.254,1.8642;-.6684,1.4398,-2.0409;-.7471,1.8906,-1.1721;-.7828,2.4045,.6015;.0728,1.9778,.817;2.6181,-1.6942,-.9879;2.4545,-.7907,-1.3309;-1.8651,-.9326,-1.1256;-2.2344,-.5361,-.3046;-2.5947,-1.4072,-1.5429;-.5861,-1.2022,2.6101;.09,-.6197,2.9774;-.1899,-1.5869,1.7917;.1818,-2.306,.231;-.4984,-1.8884,-.3345;1.0422,-2.0821,-.184; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF56 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6592,1.0392,.9848;1.3744,.137,1.1819;1.8795,1.0164,.0301;-1.4507,1.7519,.8907;-1.1077,.5798,-1.8844;3.2618,-1.5759,-.2785;1.9804,.8757,-1.7897;1.035,1.092,-1.9873;-2.4734,.2587,1.2794;-3.3303,.2756,1.7226;2.5197,1.4893,-2.3027;-1.8652,-.254,1.8642;-.6684,1.4398,-2.0409;-.7471,1.8906,-1.1721;-.7828,2.4045,.6015;.0728,1.9778,.817;2.6181,-1.6942,-.9879;2.4545,-.7907,-1.3309;-1.8651,-.9326,-1.1256;-2.2344,-.5361,-.3046;-2.5947,-1.4072,-1.5429;-.5861,-1.2022,2.6101;.09,-.6197,2.9774;-.1899,-1.5869,1.7917;.1818,-2.306,.231;-.4984,-1.8884,-.3345;1.0422,-2.0821,-.184; Optimization 9Agua-solo CONF56 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/CONF56/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 3 4 4 5 5 6 7 7 7 8 9 9 9 12 13 14 15 17 17 19 19 19 22 22 24 25 25 2 3 16 7 9 15 13 19 17 8 11 18 13 10 12 20 22 14 15 16 18 27 20 21 26 23 24 25 26 27 0.9664 0.98 1.8509 1.828 1.8511 0.9776 0.9783 1.8539 0.9653 0.9897 0.9647 1.7922 1.7393 0.9649 0.9873 1.7883 1.7582 0.9818 1.8469 0.9801 0.9802 1.8111 0.9836 0.9652 1.8459 0.965 0.9874 1.7581 0.9782 0.9812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 13 3 3 3 8 8 11 4 4 4 10 10 12 5 5 8 4 4 14 6 6 18 5 5 5 20 20 21 12 12 23 24 24 26 1 1 1 5 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 16 16 19 8 11 18 11 18 18 10 12 20 12 20 20 8 14 14 14 16 16 18 27 27 20 21 26 21 26 26 23 24 24 26 27 27 104.0749 103.8457 96.6732 165.0362 97.4246 120.7496 80.2892 106.7897 120.4641 125.4255 124.9544 101.7123 95.6656 106.5106 122.2276 102.2088 105.0139 103.062 98.2266 96.4031 103.9308 94.1932 104.8021 106.277 101.9759 99.5645 122.2078 107.1771 105.979 97.4113 119.362 110.2241 98.6467 105.6369 101.0409 117.8735 105.5414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 9 7 9 13 1 7 9 22 19 17 1 9 7 9 13 1 7 9 22 19 17 3 4 8 12 14 16 18 20 24 26 27 3 4 8 12 14 16 18 20 24 26 27 7 15 13 22 15 15 17 19 25 25 25 7 15 13 22 15 15 17 19 25 25 25 6 2 2 1 3 5 2 1 1 1 1 6 2 2 1 3 5 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.7621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.8926 170.2508 171.9172 172.043 171.5251 173.0303 165.7419 186.1446 174.4478 181.2539 169.632 173.4167 178.6077 188.835 188.9024 180.9412 176.518 177.9691 189.6956 171.0349 179.1606 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 16 16 16 2 2 3 3 3 3 11 11 18 18 3 3 8 8 11 11 10 10 12 12 20 20 19 19 13 13 13 4 4 4 10 10 10 12 12 12 4 4 10 10 20 20 5 5 8 8 6 6 18 18 5 5 20 20 21 21 12 12 23 23 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 19 19 19 19 19 19 22 22 22 22 7 7 7 7 7 7 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 13 13 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 15 15 15 25 25 25 25 25 25 25 25 25 25 25 25 25 25 8 11 18 8 11 18 4 14 4 14 5 14 5 14 5 14 6 27 6 27 6 27 14 16 14 16 14 16 8 14 20 21 26 5 21 26 5 21 26 5 21 26 23 24 23 24 23 24 4 16 4 16 24 26 24 26 24 27 24 27 24 27 26 27 26 27 87.0514 -159.4622 -33.1395 -17.4601 96.0263 -137.651 9.4462 -86.8498 114.9419 18.6459 -82.7974 22.0696 153.3102 -101.8228 -3.1462 101.7208 -46.439 62.5585 -138.5058 -29.5083 73.5525 -177.4499 -124.8918 140.6228 114.4097 19.9242 11.553 -82.9325 84.0326 -18.3423 33.3186 149.1724 -67.5759 -11.7009 -141.1669 95.6338 127.202 -2.264 -125.4634 -113.9785 116.5555 -6.6438 24.0453 -84.5351 -110.311 141.1086 120.7115 12.1311 -15.7392 88.3355 -121.5747 -17.5 33.3786 145.4211 -76.3211 35.7214 95.657 -25.7297 -5.624 -127.0107 -116.9471 121.6662 -2.4376 111.1956 -115.7399 -2.1067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00059 0.00088 0.00099 0.00147 0.00154 0.00229 0.00249 0.00279 0.00292 0.00369 0.00386 0.00396 0.00430 0.00465 0.00506 0.00570 0.00580 0.00690 0.00729 0.00776 0.00829 0.00896 0.00903 0.00977 0.01036 0.01043 0.01102 0.01143 0.01165 0.01182 0.01220 0.01272 0.01331 0.01390 0.01447 0.01491 0.01562 0.01614 0.01702 0.01760 0.01807 0.01826 0.01888 0.02022 0.02154 0.02715 0.03859 0.04440 0.04587 0.04840 0.05088 0.05177 0.05687 0.06060 0.06614 0.10092 0.37497 0.39777 0.42107 0.42843 0.43451 0.44414 0.45134 0.45501 0.46133 0.46739 0.47096 0.48149 0.52616 0.52635 0.52661 0.52763 0.52826 0.53336 Angle between quadratic step and forces= 65.04 degrees. 1 2 3 0.00090604 0.00000170 0.00000000 0.00000199 0.00000083 0.00000083 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 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 1.82619 1.85202 3.49773 3.45437 3.49809 1.84736 1.84875 3.50343 1.82408 1.87034 1.82298 3.38676 3.28683 1.82347 1.86569 3.37938 3.32254 1.85542 3.49021 1.85204 1.85233 3.42252 1.85881 1.82399 3.48817 1.82359 1.86589 3.32238 1.84848 1.85413 1.81645 1.81245 1.68727 2.88042 1.70038 2.10748 1.40131 1.86383 2.10250 2.18909 2.18087 1.77521 1.66968 1.85896 2.13327 1.78388 1.83284 1.79877 1.71438 1.68255 1.81393 1.64398 1.82914 1.85488 1.77982 1.73773 2.13293 1.87059 1.84968 1.70015 2.08326 1.92377 1.72171 1.84371 1.76350 2.05728 1.84204 3.17235 2.96518 2.97144 3.00052 3.00272 2.99368 3.01995 2.89274 3.24884 3.04469 3.16348 2.96064 3.02669 3.11729 3.29579 3.29697 3.15802 3.08082 3.10615 3.31081 2.98512 3.12694 1.51933 -2.78314 -0.57839 -0.30474 1.67597 -2.40246 0.16487 -1.51582 2.00611 0.32543 -1.44509 0.38519 2.67577 -1.77714 -0.05491 1.77536 -0.81051 1.09185 -2.41738 -0.51502 1.28373 -3.09709 -2.17977 2.45433 1.99683 0.34774 0.20164 -1.44745 1.46665 -0.32013 0.58152 2.60355 -1.17942 -0.20422 -2.46383 1.66912 2.22009 -0.03952 -2.18975 -1.98930 2.03428 -0.11596 0.41967 -1.47542 -1.92529 2.46281 2.10681 0.21173 -0.27470 1.54175 -2.12188 -0.30543 0.58257 2.53808 -1.33205 0.62346 1.66953 -0.44907 -0.09816 -2.21676 -2.04111 2.12348 -0.04254 1.94073 -2.02004 -0.03677 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00001 0.00002 0.00002 -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 0.00001 -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 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00067 -0.00011 0.00176 -0.00010 -0.00002 -0.00060 0.00001 -0.00005 0.00001 -0.00035 0.00063 -0.00002 -0.00005 0.00017 0.00020 -0.00003 0.00047 0.00002 0.00006 -0.00008 0.00002 0.00002 -0.00029 0.00003 0.00010 -0.00088 0.00009 0.00004 -0.00003 -0.00027 -0.00017 -0.00055 0.00026 0.00198 0.00006 0.00003 -0.00075 -0.00061 0.00280 -0.00009 -0.00132 0.00014 -0.00124 -0.00066 0.00060 -0.00018 -0.00032 0.00035 0.00012 0.00008 0.00003 -0.00012 -0.00043 0.00121 0.00373 0.00017 -0.00000 -0.00034 -0.00455 0.00069 0.00015 0.00002 0.00013 -0.00016 -0.00006 -0.00057 -0.00062 0.00014 0.00007 -0.00014 0.00071 0.00033 0.00043 -0.00026 0.00037 0.00017 -0.00061 0.00065 -0.00044 -0.00051 0.00048 0.00077 0.00057 0.00036 0.00019 -0.00014 0.00002 -0.00030 0.00074 0.00049 0.00005 0.00108 0.00084 0.00089 0.00044 0.00083 0.00039 0.00019 0.00001 -0.00214 -0.00231 0.00043 0.00026 0.00021 0.00003 -0.00026 -0.00044 0.00269 0.00251 0.00107 0.00089 -0.00061 -0.00079 0.00031 0.00013 -0.00278 -0.00255 0.00222 0.00500 0.00213 -0.00009 -0.00523 0.00014 0.00141 -0.00373 0.00164 0.00027 -0.00487 0.00050 0.00086 0.00057 -0.00238 -0.00267 -0.00059 -0.00087 -0.00007 0.00006 -0.00057 -0.00044 -0.00067 -0.00057 -0.00051 -0.00041 0.00077 0.00084 -0.00044 -0.00037 0.00125 0.00133 0.00087 0.00075 0.00013 0.00002 -0.00000 -0.00002 -0.00067 -0.00011 0.00176 -0.00010 -0.00002 -0.00060 0.00001 -0.00005 0.00001 -0.00035 0.00063 -0.00002 -0.00005 0.00017 0.00020 -0.00003 0.00047 0.00002 0.00006 -0.00008 0.00002 0.00002 -0.00029 0.00003 0.00010 -0.00088 0.00009 0.00004 -0.00003 -0.00027 -0.00017 -0.00055 0.00026 0.00198 0.00006 0.00002 -0.00075 -0.00061 0.00280 -0.00010 -0.00132 0.00013 -0.00124 -0.00066 0.00060 -0.00018 -0.00032 0.00035 0.00012 0.00008 0.00003 -0.00012 -0.00043 0.00121 0.00373 0.00017 -0.00001 -0.00034 -0.00455 0.00069 0.00015 0.00002 0.00013 -0.00016 -0.00006 -0.00057 -0.00062 0.00014 0.00007 -0.00014 0.00071 0.00034 0.00043 -0.00026 0.00037 0.00017 -0.00061 0.00065 -0.00045 -0.00051 0.00048 0.00077 0.00057 0.00036 0.00019 -0.00014 0.00002 -0.00030 0.00074 0.00049 0.00005 0.00109 0.00084 0.00089 0.00044 0.00083 0.00039 0.00019 0.00002 -0.00214 -0.00231 0.00043 0.00026 0.00021 0.00003 -0.00026 -0.00044 0.00268 0.00251 0.00107 0.00090 -0.00061 -0.00079 0.00031 0.00013 -0.00278 -0.00255 0.00222 0.00501 0.00213 -0.00009 -0.00523 0.00014 0.00141 -0.00373 0.00164 0.00027 -0.00487 0.00050 0.00086 0.00057 -0.00238 -0.00267 -0.00059 -0.00087 -0.00006 0.00006 -0.00057 -0.00044 -0.00067 -0.00057 -0.00051 -0.00041 0.00077 0.00084 -0.00044 -0.00037 0.00125 0.00133 0.00087 0.00075 0.00013 0.00002 1.82619 1.85200 3.49706 3.45427 3.49985 1.84726 1.84873 3.50283 1.82409 1.87029 1.82300 3.38640 3.28746 1.82346 1.86564 3.37955 3.32275 1.85539 3.49069 1.85206 1.85239 3.42244 1.85883 1.82400 3.48788 1.82362 1.86599 3.32150 1.84857 1.85417 1.81642 1.81218 1.68710 2.87987 1.70064 2.10946 1.40137 1.86386 2.10175 2.18848 2.18367 1.77512 1.66835 1.85909 2.13204 1.78322 1.83344 1.79859 1.71405 1.68290 1.81405 1.64406 1.82917 1.85476 1.77938 1.73894 2.13666 1.87077 1.84967 1.69980 2.07871 1.92446 1.72186 1.84373 1.76362 2.05712 1.84198 3.17178 2.96457 2.97157 3.00059 3.00258 2.99439 3.02028 2.89317 3.24858 3.04505 3.16364 2.96003 3.02735 3.11685 3.29529 3.29745 3.15879 3.08139 3.10651 3.31100 2.98498 3.12696 1.51903 -2.78240 -0.57791 -0.30469 1.67706 -2.40163 0.16576 -1.51537 2.00695 0.32582 -1.44490 0.38520 2.67363 -1.77945 -0.05449 1.77562 -0.81031 1.09188 -2.41764 -0.51545 1.28642 -3.09458 -2.17870 2.45523 1.99621 0.34696 0.20194 -1.44731 1.46386 -0.32269 0.58374 2.60856 -1.17729 -0.20431 -2.46905 1.66927 2.22150 -0.04324 -2.18811 -1.98903 2.02941 -0.11546 0.42053 -1.47484 -1.92767 2.46014 2.10622 0.21085 -0.27476 1.54181 -2.12244 -0.30587 0.58190 2.53751 -1.33256 0.62305 1.67030 -0.44823 -0.09860 -2.21713 -2.03986 2.12480 -0.04167 1.94148 -2.01991 -0.03675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.004271 0.000906 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.993251e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 607.7087862685 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) -0.0262567564 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.966376 0.000000 0.980045 1.534606 0.000000 3.191955 3.267142 3.517443 0.000000 4.012323 3.969743 3.574807 3.031914 0.000000 3.317079 2.937537 2.953955 5.886409 5.130192 0.000000 2.797755 3.121360 1.827975 4.441249 3.103641 3.152148 0.000000 3.037333 3.327249 2.188301 3.859654 2.205432 3.872521 0.989741 0.000000 4.215930 3.850933 4.591574 1.851108 3.460891 6.219748 5.443862 4.865591 0.000000 5.101269 4.737751 5.527752 2.530699 4.247704 7.133669 6.395287 5.786665 0.964941 0.000000 3.427893 3.909287 2.464818 5.102082 3.763006 3.747462 0.964682 1.569012 6.267110 7.204104 0.000000 3.855769 3.333663 4.358956 2.267886 3.914157 5.711772 5.423543 5.005599 0.987281 1.564391 6.295156 0.000000 3.838283 4.031899 3.310564 3.050160 0.978315 5.258041 2.719761 1.739316 3.959457 4.754482 3.199194 4.421612 0.000000 3.341758 3.621751 3.018070 2.183936 1.534698 5.374617 2.974969 2.116118 3.413651 4.202450 3.480132 3.881805 0.981844 0.000000 2.823889 3.183073 3.056378 0.977582 3.100742 5.742575 3.961077 3.424716 2.814634 3.504151 4.492054 3.135892 2.815263 1.846942 0.000000 1.850919 2.283829 2.192710 1.541913 3.262691 4.898878 3.412969 3.094243 3.106741 3.911338 3.994832 3.135789 3.000987 2.153234 0.980057 0.000000 3.504670 3.099728 2.988180 5.653378 4.456061 0.965260 2.766566 3.356774 5.905733 6.827235 3.445729 5.505282 4.661734 4.920283 5.558068 4.818740 0.000000 3.056671 2.888111 2.334151 5.162458 3.856633 1.541425 1.792194 2.447485 5.674362 6.627579 2.479286 5.399588 3.902722 4.179027 4.941995 4.236791 0.980210 0.000000 4.556597 4.118630 4.376832 3.382878 1.853935 5.236141 4.301031 3.640367 2.751929 3.423261 5.145703 3.065760 2.810450 3.036862 3.910342 3.999938 4.549538 4.326807 0.000000 4.393688 3.960614 4.409866 2.697810 2.238443 5.593800 4.686479 4.021335 1.788289 2.443267 5.540450 2.217981 3.061312 2.975501 3.402319 3.591787 5.035372 4.806633 0.983639 0.000000 5.519923 5.055956 5.326034 4.148636 2.505239 5.993819 5.118946 4.429226 3.279538 3.746535 5.926572 3.670134 3.473405 3.798213 4.734001 4.913513 5.250074 5.091063 0.965212 1.556246 0.000000 3.564714 2.770775 4.202165 3.525725 4.862948 4.826058 5.501163 5.387700 2.732495 3.240706 6.405174 1.758215 5.349644 4.888401 4.132987 3.709676 4.843080 4.994643 3.957769 3.414104 4.617765 0.000000 3.030714 2.333762 3.816561 3.514690 5.148822 4.644977 5.341812 5.335823 3.197733 3.751631 6.183134 2.279390 5.477215 4.921486 3.943720 3.378596 4.823883 4.917476 4.555731 4.022606 5.316050 0.965004 0.000000 3.311668 2.406487 3.763406 3.680964 4.364693 4.024984 4.858064 4.791395 2.980399 3.651848 5.793903 2.142018 4.906987 4.602999 4.207121 3.704917 3.952568 4.168623 3.427041 3.111011 4.115113 0.987386 1.555575 0.000000 3.733830 2.880112 3.736440 4.423495 3.803368 3.206144 4.176248 4.146679 3.837547 4.607038 5.127350 3.326841 4.462661 4.521367 4.822541 4.325082 2.792063 3.146552 2.813583 3.042583 3.415120 2.732882 3.224102 1.758126 0.000000 3.868666 3.147882 3.771633 3.957262 2.977509 3.773634 3.987732 3.737067 3.333923 4.115131 4.938798 3.061550 3.744021 3.878654 4.402960 4.074251 3.190194 3.304143 1.845862 2.200718 2.466985 3.024797 3.595032 2.169452 0.978172 0.000000 3.389598 2.626893 3.216775 4.697861 3.820950 2.278562 3.493849 3.650611 4.469944 5.321037 4.407603 3.998714 4.333405 4.467713 4.906914 4.292416 1.811117 2.231076 3.265080 3.625064 3.940711 3.351574 3.611055 2.380472 0.981163 1.560064 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:.8534,-.0611,-2.0346;.5411,.7365,-1.5871;1.538,-.4199,-1.4321;-1.7796,-1.4543,-.888;-.0029,-1.6166,1.5634;2.974,1.9989,-.5306;2.5739,-1.096,-.0863;1.8613,-1.5955,.3851;-2.7996,-.2368,.0627;-3.7621,-.2547,.1294;3.2782,-1.7275,-.2757;-2.565,.6124,-.3828;.4218,-2.3229,1.0363;-.113,-2.3374,.213;-1.0832,-1.9879,-1.3192;-.4488,-1.3206,-1.6551;2.797,1.628,.3428;2.802,.6571,.2082;-.9879,-.1527,2.1324;-1.744,-.211,1.506;-1.3767,-.1057,3.0146;-1.8251,2.068,-1.0349;-1.4599,1.893,-1.9108;-1.0478,2.1238,-.4286;.1064,2.1264,.8976;-.1963,1.3507,1.4109;1.0483,1.9507,.6864; 0.7953328 0.6551046 0.5512759 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= 2.80D-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 -688.327092966779 -688.327092967 1 6.859506709662e+02 -2.841960473499e+03 8.599907012397e+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= 3.91D+01 1.32D+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= 1.45D+00 1.49D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.44D-02 1.30D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.56D-05 4.83D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.54D-08 2.56D-05. 48 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.93D-11 7.78D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.31D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.830 1.187 97.596 -0.402 -1.657 97.716 94.559 0.301 90.314 -1.334 -1.306 91.228 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4542.800S Fri Sep 30 06:49:42 2022 -19.13059 -19.13053 -19.12898 -19.12420 -19.12373 -19.12360 -19.11472 -19.11253 -19.11197 -1.02927 -1.02377 -1.01613 -1.01444 -1.00896 -1.00739 -1.00278 -0.99300 -0.99004 -0.54922 -0.54210 -0.53529 -0.53347 -0.53254 -0.52699 -0.52119 -0.52034 -0.51903 -0.43554 -0.43411 -0.41730 -0.40510 -0.40448 -0.39786 -0.38708 -0.38324 -0.37139 -0.33212 -0.33012 -0.32698 -0.32512 -0.32358 -0.32023 -0.31785 -0.31440 -0.31168 0.00073 0.03633 0.04420 0.05544 0.07269 0.08150 0.09380 0.10236 0.10639 0.11481 0.12498 0.13450 0.14080 0.14732 0.15044 0.15185 0.15623 0.16753 0.17821 0.18659 0.18881 0.19280 0.20095 0.20471 0.20872 0.21347 0.21796 0.22678 0.23616 0.23893 0.24530 0.24842 0.25219 0.26313 0.26702 0.26955 0.27199 0.27920 0.28661 0.28710 0.29095 0.29707 0.29992 0.31316 0.33231 0.35369 0.38439 0.39470 0.41849 0.45048 0.45469 0.46831 0.49239 0.50239 0.51777 0.53310 0.53626 0.54075 0.55064 0.55912 0.57552 0.58160 0.58941 0.59275 0.60765 0.62045 0.63261 0.64717 0.65780 0.65950 0.66940 0.69581 0.93545 0.94126 0.95627 0.95969 0.96897 0.97581 0.98558 1.00022 1.00385 1.01991 1.03518 1.03847 1.04589 1.04900 1.05352 1.06658 1.06760 1.07360 1.08048 1.08497 1.09102 1.10507 1.10686 1.11820 1.12956 1.14667 1.15099 1.23259 1.23999 1.25223 1.25784 1.26796 1.28257 1.30484 1.31148 1.32129 1.33227 1.33993 1.35446 1.35829 1.37908 1.39372 1.39833 1.40701 1.43056 1.44229 1.46030 1.46951 1.47157 1.48455 1.51833 1.52968 1.55826 1.56439 1.58197 1.59975 1.61015 1.62309 1.64498 1.66170 1.67182 1.68716 1.68951 1.71266 1.72379 1.73762 1.74865 1.78530 1.81453 1.82263 1.83341 1.85640 2.02743 2.03045 2.03686 2.04574 2.06528 2.10625 2.22127 2.24399 2.27022 2.29839 2.30077 2.33103 2.34039 2.36474 2.38509 2.40830 2.43215 2.46834 2.55240 2.55519 2.56357 2.60534 2.60815 2.66587 2.67182 2.69670 2.70379 2.72716 2.73712 2.74073 2.75578 2.76350 2.77683 2.80851 2.83307 2.85801 3.07250 3.07360 3.08025 3.08430 3.09111 3.10264 3.11107 3.12607 3.12903 3.13382 3.14162 3.14694 3.15002 3.15690 3.15952 3.16765 3.19885 3.21934 3.29333 3.30223 3.32085 3.32538 3.33482 3.34616 3.34930 3.35438 3.39162 3.67859 3.69807 3.70324 3.71755 3.71940 3.72908 3.74370 3.74602 3.78752 3.89498 3.90298 3.91279 3.92214 3.92296 3.93296 3.94066 3.95670 3.96407 5.00006 5.00619 5.01479 5.02207 5.02900 5.03831 5.04876 5.06007 5.06880 5.34905 5.37371 5.38763 5.41494 5.42082 5.46110 5.47253 5.48144 5.52040 5.63959 5.64117 5.65178 5.66731 5.67911 5.70116 5.72014 5.74705 5.77310 49.88380 49.89157 49.89766 49.91541 49.92568 49.92820 49.93526 49.95656 49.96777 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 -0.668202 0.298625 0.387093 0.377226 0.370507 0.305685 -0.790979 0.422963 -0.769219 0.352213 0.349012 0.423423 -0.746337 0.368091 -0.761421 0.380493 -0.725046 0.412935 -0.732149 0.400540 0.346819 -0.708158 0.312023 0.395651 -0.805003 0.378770 0.424444 -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 0.017517 -0.019004 0.006416 -0.007739 -0.003702 -0.006426 0.015210 -0.000484 -0.001788 -0.00000 -5.29299686e-01 3.19851315e-01 1.56269299e-01 1.01830396e+02 1.18706926e+00 9.75955966e+01 -4.01956599e-01 -1.65721969e+00 9.77158668e+01 -7.6435 -0.0008 0.0005 0.0010 9.3190 19.8257 48.5477 54.3554 60.2073 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 48.4094 54.0576 59.7455 62.4528 67.8384 76.7297 81.1458 93.9119 131.5395 161.8598 173.1274 179.8090 188.2433 189.2003 197.3952 203.1466 208.8387 215.7172 221.5928 236.3401 257.0843 264.4160 266.1473 274.9073 293.0207 314.1456 366.4263 400.7970 414.3495 458.4465 471.2540 480.8226 541.8914 550.1595 554.6659 585.4214 592.1475 639.8390 665.3292 671.3067 690.8449 714.1527 736.8033 744.4053 766.1429 778.5535 877.6713 900.0660 1599.9361 1605.0879 1608.7615 1621.4364 1637.9158 1642.3336 1651.1724 1670.5521 1673.9960 3276.9675 3305.1649 3365.2530 3423.2215 3448.4727 3455.4190 3483.4538 3506.3827 3529.4342 3535.4061 3559.4329 3560.4326 3826.1535 3828.1279 3829.5315 3833.4983 3835.1198 3837.3412 6.7670 5.2904 6.0487 6.7065 6.5441 7.0632 6.0685 7.2428 5.2503 2.5625 3.5067 4.2314 3.5702 5.6590 4.3968 3.3929 4.0819 2.2917 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-0.000013448 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6592,1.0392,.9848;1.3744,.137,1.1819;1.8795,1.0164,.0301;-1.4507,1.7519,.8907;-1.1077,.5798,-1.8844;3.2618,-1.5759,-.2785;1.9804,.8757,-1.7897;1.035,1.092,-1.9873;-2.4734,.2587,1.2794;-3.3303,.2756,1.7226;2.5197,1.4893,-2.3027;-1.8652,-.254,1.8642;-.6684,1.4398,-2.0409;-.7471,1.8906,-1.1721;-.7828,2.4045,.6015;.0728,1.9778,.817;2.6181,-1.6942,-.9879;2.4545,-.7907,-1.3309;-1.8651,-.9326,-1.1256;-2.2344,-.5361,-.3046;-2.5947,-1.4072,-1.5429;-.5861,-1.2022,2.6101;.09,-.6197,2.9774;-.1899,-1.5869,1.7917;.1818,-2.306,.231;-.4984,-1.8884,-.3345;1.0422,-2.0821,-.184; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6592,1.0392,.9848;1.3744,.137,1.1819;1.8795,1.0164,.0301;-1.4507,1.7519,.8907;-1.1077,.5798,-1.8844;3.2618,-1.5759,-.2785;1.9804,.8757,-1.7897;1.035,1.092,-1.9873;-2.4734,.2587,1.2794;-3.3303,.2756,1.7226;2.5197,1.4893,-2.3027;-1.8652,-.254,1.8642;-.6684,1.4398,-2.0409;-.7471,1.8906,-1.1721;-.7828,2.4045,.6015;.0728,1.9778,.817;2.6181,-1.6942,-.9879;2.4545,-.7907,-1.3309;-1.8651,-.9326,-1.1256;-2.2344,-.5361,-.3046;-2.5947,-1.4072,-1.5429;-.5861,-1.2022,2.6101;.09,-.6197,2.9774;-.1899,-1.5869,1.7917;.1818,-2.306,.231;-.4984,-1.8884,-.3345;1.0422,-2.0821,-.184; 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 CONF56 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 45 607.7087862685 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) -0.0262567564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966376 0.000000 0.980045 1.534606 0.000000 3.191955 3.267142 3.517443 0.000000 4.012323 3.969743 3.574807 3.031914 0.000000 3.317079 2.937537 2.953955 5.886409 5.130192 0.000000 2.797755 3.121360 1.827975 4.441249 3.103641 3.152148 0.000000 3.037333 3.327249 2.188301 3.859654 2.205432 3.872521 0.989741 0.000000 4.215930 3.850933 4.591574 1.851108 3.460891 6.219748 5.443862 4.865591 0.000000 5.101269 4.737751 5.527752 2.530699 4.247704 7.133669 6.395287 5.786665 0.964941 0.000000 3.427893 3.909287 2.464818 5.102082 3.763006 3.747462 0.964682 1.569012 6.267110 7.204104 0.000000 3.855769 3.333663 4.358956 2.267886 3.914157 5.711772 5.423543 5.005599 0.987281 1.564391 6.295156 0.000000 3.838283 4.031899 3.310564 3.050160 0.978315 5.258041 2.719761 1.739316 3.959457 4.754482 3.199194 4.421612 0.000000 3.341758 3.621751 3.018070 2.183936 1.534698 5.374617 2.974969 2.116118 3.413651 4.202450 3.480132 3.881805 0.981844 0.000000 2.823889 3.183073 3.056378 0.977582 3.100742 5.742575 3.961077 3.424716 2.814634 3.504151 4.492054 3.135892 2.815263 1.846942 0.000000 1.850919 2.283829 2.192710 1.541913 3.262691 4.898878 3.412969 3.094243 3.106741 3.911338 3.994832 3.135789 3.000987 2.153234 0.980057 0.000000 3.504670 3.099728 2.988180 5.653378 4.456061 0.965260 2.766566 3.356774 5.905733 6.827235 3.445729 5.505282 4.661734 4.920283 5.558068 4.818740 0.000000 3.056671 2.888111 2.334151 5.162458 3.856633 1.541425 1.792194 2.447485 5.674362 6.627579 2.479286 5.399588 3.902722 4.179027 4.941995 4.236791 0.980210 0.000000 4.556597 4.118630 4.376832 3.382878 1.853935 5.236141 4.301031 3.640367 2.751929 3.423261 5.145703 3.065760 2.810450 3.036862 3.910342 3.999938 4.549538 4.326807 0.000000 4.393688 3.960614 4.409866 2.697810 2.238443 5.593800 4.686479 4.021335 1.788289 2.443267 5.540450 2.217981 3.061312 2.975501 3.402319 3.591787 5.035372 4.806633 0.983639 0.000000 5.519923 5.055956 5.326034 4.148636 2.505239 5.993819 5.118946 4.429226 3.279538 3.746535 5.926572 3.670134 3.473405 3.798213 4.734001 4.913513 5.250074 5.091063 0.965212 1.556246 0.000000 3.564714 2.770775 4.202165 3.525725 4.862948 4.826058 5.501163 5.387700 2.732495 3.240706 6.405174 1.758215 5.349644 4.888401 4.132987 3.709676 4.843080 4.994643 3.957769 3.414104 4.617765 0.000000 3.030714 2.333762 3.816561 3.514690 5.148822 4.644977 5.341812 5.335823 3.197733 3.751631 6.183134 2.279390 5.477215 4.921486 3.943720 3.378596 4.823883 4.917476 4.555731 4.022606 5.316050 0.965004 0.000000 3.311668 2.406487 3.763406 3.680964 4.364693 4.024984 4.858064 4.791395 2.980399 3.651848 5.793903 2.142018 4.906987 4.602999 4.207121 3.704917 3.952568 4.168623 3.427041 3.111011 4.115113 0.987386 1.555575 0.000000 3.733830 2.880112 3.736440 4.423495 3.803368 3.206144 4.176248 4.146679 3.837547 4.607038 5.127350 3.326841 4.462661 4.521367 4.822541 4.325082 2.792063 3.146552 2.813583 3.042583 3.415120 2.732882 3.224102 1.758126 0.000000 3.868666 3.147882 3.771633 3.957262 2.977509 3.773634 3.987732 3.737067 3.333923 4.115131 4.938798 3.061550 3.744021 3.878654 4.402960 4.074251 3.190194 3.304143 1.845862 2.200718 2.466985 3.024797 3.595032 2.169452 0.978172 0.000000 3.389598 2.626893 3.216775 4.697861 3.820950 2.278562 3.493849 3.650611 4.469944 5.321037 4.407603 3.998714 4.333405 4.467713 4.906914 4.292416 1.811117 2.231076 3.265080 3.625064 3.940711 3.351574 3.611055 2.380472 0.981163 1.560064 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:.8534,-.0611,-2.0346;.5411,.7365,-1.5871;1.538,-.4199,-1.4321;-1.7796,-1.4543,-.888;-.0029,-1.6166,1.5634;2.974,1.9989,-.5306;2.5739,-1.096,-.0863;1.8613,-1.5955,.3851;-2.7996,-.2368,.0627;-3.7621,-.2547,.1294;3.2782,-1.7275,-.2757;-2.565,.6124,-.3828;.4218,-2.3229,1.0363;-.113,-2.3374,.213;-1.0832,-1.9879,-1.3192;-.4488,-1.3206,-1.6551;2.797,1.628,.3428;2.802,.6571,.2082;-.9879,-.1527,2.1324;-1.744,-.211,1.506;-1.3767,-.1057,3.0146;-1.8251,2.068,-1.0349;-1.4599,1.893,-1.9108;-1.0478,2.1238,-.4286;.1064,2.1264,.8976;-.1963,1.3507,1.4109;1.0483,1.9507,.6864; 0.7953328 0.6551046 0.5512759 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= 2.80D-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 -688.327092966774 -688.327092966746 0.000000000028 -688.327092967 2 6.859506972216e+02 -2.841960520566e+03 8.599907220505e+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. PT118.800S Fri Sep 30 06:49:58 2022 -19.13060 -19.13053 -19.12898 -19.12420 -19.12373 -19.12360 -19.11472 -19.11253 -19.11197 -1.02927 -1.02377 -1.01613 -1.01444 -1.00896 -1.00739 -1.00278 -0.99300 -0.99004 -0.54922 -0.54210 -0.53529 -0.53347 -0.53254 -0.52699 -0.52119 -0.52034 -0.51903 -0.43554 -0.43411 -0.41730 -0.40510 -0.40448 -0.39786 -0.38708 -0.38324 -0.37139 -0.33212 -0.33012 -0.32698 -0.32512 -0.32358 -0.32023 -0.31785 -0.31440 -0.31168 0.00073 0.03633 0.04420 0.05544 0.07269 0.08150 0.09380 0.10236 0.10639 0.11481 0.12498 0.13450 0.14080 0.14732 0.15044 0.15185 0.15623 0.16753 0.17821 0.18659 0.18881 0.19280 0.20095 0.20471 0.20872 0.21347 0.21796 0.22678 0.23616 0.23893 0.24530 0.24842 0.25219 0.26313 0.26702 0.26955 0.27199 0.27920 0.28661 0.28710 0.29095 0.29707 0.29992 0.31316 0.33231 0.35369 0.38439 0.39470 0.41849 0.45048 0.45469 0.46831 0.49239 0.50239 0.51777 0.53310 0.53626 0.54075 0.55064 0.55912 0.57552 0.58160 0.58941 0.59275 0.60765 0.62045 0.63261 0.64717 0.65780 0.65950 0.66940 0.69581 0.93545 0.94126 0.95627 0.95969 0.96897 0.97581 0.98558 1.00022 1.00385 1.01991 1.03518 1.03847 1.04589 1.04899 1.05352 1.06658 1.06760 1.07360 1.08048 1.08497 1.09102 1.10507 1.10686 1.11820 1.12956 1.14667 1.15099 1.23259 1.23999 1.25223 1.25784 1.26796 1.28257 1.30484 1.31148 1.32129 1.33227 1.33993 1.35446 1.35829 1.37908 1.39372 1.39833 1.40701 1.43056 1.44229 1.46030 1.46951 1.47157 1.48455 1.51833 1.52968 1.55826 1.56439 1.58197 1.59975 1.61015 1.62309 1.64498 1.66170 1.67182 1.68716 1.68951 1.71266 1.72379 1.73762 1.74865 1.78530 1.81453 1.82263 1.83341 1.85640 2.02743 2.03045 2.03686 2.04574 2.06528 2.10625 2.22127 2.24399 2.27022 2.29839 2.30077 2.33103 2.34039 2.36474 2.38509 2.40830 2.43215 2.46834 2.55240 2.55519 2.56357 2.60534 2.60815 2.66587 2.67182 2.69670 2.70379 2.72716 2.73712 2.74073 2.75578 2.76350 2.77683 2.80851 2.83307 2.85801 3.07250 3.07360 3.08025 3.08430 3.09111 3.10264 3.11107 3.12607 3.12903 3.13382 3.14162 3.14694 3.15002 3.15690 3.15952 3.16765 3.19885 3.21934 3.29333 3.30223 3.32085 3.32538 3.33482 3.34616 3.34930 3.35438 3.39162 3.67859 3.69807 3.70324 3.71755 3.71940 3.72908 3.74370 3.74602 3.78752 3.89498 3.90298 3.91279 3.92214 3.92296 3.93296 3.94066 3.95670 3.96407 5.00006 5.00619 5.01479 5.02207 5.02900 5.03831 5.04876 5.06007 5.06880 5.34905 5.37371 5.38763 5.41494 5.42082 5.46110 5.47253 5.48144 5.52040 5.63959 5.64117 5.65178 5.66731 5.67911 5.70116 5.72014 5.74705 5.77310 49.88380 49.89157 49.89766 49.91541 49.92568 49.92820 49.93525 49.95656 49.96777 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 -0.668201 0.298625 0.387093 0.377226 0.370507 0.305686 -0.790980 0.422963 -0.769219 0.352213 0.349012 0.423423 -0.746337 0.368091 -0.761421 0.380494 -0.725047 0.412935 -0.732149 0.400540 0.346819 -0.708158 0.312023 0.395651 -0.805004 0.378771 0.424445 -0.00000 -1.3453 0.8130 0.3972 1.6213 -43.6833 -85.0623 -62.4129 -3.5901 -13.8840 -9.6510 20.0362 -21.3428 1.3066 -3.5901 -13.8840 -9.6510 -33.5769 4.4248 47.2331 33.4468 -34.5013 -6.0189 -24.9160 17.4968 -20.6202 -1.5277 -918.9768 -1181.6665 -558.4874 -60.0763 -122.9558 6.9508 -31.0024 -40.1825 -43.7114 -371.6483 -298.6045 -308.9024 -29.2105 -69.6274 -16.4977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF56 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.327093 RMSD=7.194e-09 Dipole=-0.4484976,-0.3351253,0.3056515 Quadrupole=18.8396076,-18.3064968,-0.5331108,7.2925834,-2.0235018,-0.1807709 PG=C01 [X(H18O9)] 0 1.6592014343 1.0392277084 0.9847660706 0 1.374419246 0.1370469459 1.1818724872 0 1.8795296577 1.0163971451 0.0300816955 0 -1.4507450375 1.7519401636 0.8906918151 0 -1.1076945836 0.5798470431 -1.8843792048 0 3.2618469434 -1.5758667311 -0.2784924488 0 1.9803624981 0.8756944843 -1.7896791931 0 1.0349755547 1.092010832 -1.9872612738 0 -2.473355488 0.2587014033 1.2794166884 0 -3.3303333279 0.2756238489 1.722601888 0 2.5197150096 1.4893119965 -2.3026937884 0 -1.8651566258 -0.254035331 1.8641556407 0 -0.6683619429 1.4398487213 -2.0408528631 0 -0.7471113365 1.890567213 -1.1721361511 0 -0.7828016737 2.4045368205 0.6014917773 0 0.0727533339 1.9778083422 0.8169907489 0 2.6181011272 -1.6942058272 -0.9879389423 0 2.4544708407 -0.7906506333 -1.3309046018 0 -1.8651287971 -0.9326224449 -1.125561214 0 -2.2344140557 -0.5361418506 -0.3046003845 0 -2.5946693829 -1.4072366393 -1.5428696453 0 -0.5861361386 -1.2021560718 2.6101404053 0 0.0899790928 -0.6197335232 2.9774058804 0 -0.1899370833 -1.5869371344 1.7916661953 0 0.181796256 -2.3060007418 0.230970685 0 -0.4984073864 -1.8883795312 -0.3344809953 0 1.0422464492 -2.0821150602 -0.1839773318 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6592,1.0392,.9848;1.3744,.137,1.1819;1.8795,1.0164,.0301;-1.4507,1.7519,.8907;-1.1077,.5798,-1.8844;3.2618,-1.5759,-.2785;1.9804,.8757,-1.7897;1.035,1.092,-1.9873;-2.4734,.2587,1.2794;-3.3303,.2756,1.7226;2.5197,1.4893,-2.3027;-1.8652,-.254,1.8642;-.6684,1.4398,-2.0409;-.7471,1.8906,-1.1721;-.7828,2.4045,.6015;.0728,1.9778,.817;2.6181,-1.6942,-.9879;2.4545,-.7907,-1.3309;-1.8651,-.9326,-1.1256;-2.2344,-.5361,-.3046;-2.5947,-1.4072,-1.5429;-.5861,-1.2022,2.6101;.09,-.6197,2.9774;-.1899,-1.5869,1.7917;.1818,-2.306,.231;-.4984,-1.8884,-.3345;1.0422,-2.0821,-.184; 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 CONF56 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 45 607.7087862685 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) -0.0262567564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966376 0.000000 0.980045 1.534606 0.000000 3.191955 3.267142 3.517443 0.000000 4.012323 3.969743 3.574807 3.031914 0.000000 3.317079 2.937537 2.953955 5.886409 5.130192 0.000000 2.797755 3.121360 1.827975 4.441249 3.103641 3.152148 0.000000 3.037333 3.327249 2.188301 3.859654 2.205432 3.872521 0.989741 0.000000 4.215930 3.850933 4.591574 1.851108 3.460891 6.219748 5.443862 4.865591 0.000000 5.101269 4.737751 5.527752 2.530699 4.247704 7.133669 6.395287 5.786665 0.964941 0.000000 3.427893 3.909287 2.464818 5.102082 3.763006 3.747462 0.964682 1.569012 6.267110 7.204104 0.000000 3.855769 3.333663 4.358956 2.267886 3.914157 5.711772 5.423543 5.005599 0.987281 1.564391 6.295156 0.000000 3.838283 4.031899 3.310564 3.050160 0.978315 5.258041 2.719761 1.739316 3.959457 4.754482 3.199194 4.421612 0.000000 3.341758 3.621751 3.018070 2.183936 1.534698 5.374617 2.974969 2.116118 3.413651 4.202450 3.480132 3.881805 0.981844 0.000000 2.823889 3.183073 3.056378 0.977582 3.100742 5.742575 3.961077 3.424716 2.814634 3.504151 4.492054 3.135892 2.815263 1.846942 0.000000 1.850919 2.283829 2.192710 1.541913 3.262691 4.898878 3.412969 3.094243 3.106741 3.911338 3.994832 3.135789 3.000987 2.153234 0.980057 0.000000 3.504670 3.099728 2.988180 5.653378 4.456061 0.965260 2.766566 3.356774 5.905733 6.827235 3.445729 5.505282 4.661734 4.920283 5.558068 4.818740 0.000000 3.056671 2.888111 2.334151 5.162458 3.856633 1.541425 1.792194 2.447485 5.674362 6.627579 2.479286 5.399588 3.902722 4.179027 4.941995 4.236791 0.980210 0.000000 4.556597 4.118630 4.376832 3.382878 1.853935 5.236141 4.301031 3.640367 2.751929 3.423261 5.145703 3.065760 2.810450 3.036862 3.910342 3.999938 4.549538 4.326807 0.000000 4.393688 3.960614 4.409866 2.697810 2.238443 5.593800 4.686479 4.021335 1.788289 2.443267 5.540450 2.217981 3.061312 2.975501 3.402319 3.591787 5.035372 4.806633 0.983639 0.000000 5.519923 5.055956 5.326034 4.148636 2.505239 5.993819 5.118946 4.429226 3.279538 3.746535 5.926572 3.670134 3.473405 3.798213 4.734001 4.913513 5.250074 5.091063 0.965212 1.556246 0.000000 3.564714 2.770775 4.202165 3.525725 4.862948 4.826058 5.501163 5.387700 2.732495 3.240706 6.405174 1.758215 5.349644 4.888401 4.132987 3.709676 4.843080 4.994643 3.957769 3.414104 4.617765 0.000000 3.030714 2.333762 3.816561 3.514690 5.148822 4.644977 5.341812 5.335823 3.197733 3.751631 6.183134 2.279390 5.477215 4.921486 3.943720 3.378596 4.823883 4.917476 4.555731 4.022606 5.316050 0.965004 0.000000 3.311668 2.406487 3.763406 3.680964 4.364693 4.024984 4.858064 4.791395 2.980399 3.651848 5.793903 2.142018 4.906987 4.602999 4.207121 3.704917 3.952568 4.168623 3.427041 3.111011 4.115113 0.987386 1.555575 0.000000 3.733830 2.880112 3.736440 4.423495 3.803368 3.206144 4.176248 4.146679 3.837547 4.607038 5.127350 3.326841 4.462661 4.521367 4.822541 4.325082 2.792063 3.146552 2.813583 3.042583 3.415120 2.732882 3.224102 1.758126 0.000000 3.868666 3.147882 3.771633 3.957262 2.977509 3.773634 3.987732 3.737067 3.333923 4.115131 4.938798 3.061550 3.744021 3.878654 4.402960 4.074251 3.190194 3.304143 1.845862 2.200718 2.466985 3.024797 3.595032 2.169452 0.978172 0.000000 3.389598 2.626893 3.216775 4.697861 3.820950 2.278562 3.493849 3.650611 4.469944 5.321037 4.407603 3.998714 4.333405 4.467713 4.906914 4.292416 1.811117 2.231076 3.265080 3.625064 3.940711 3.351574 3.611055 2.380472 0.981163 1.560064 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:.8534,-.0611,-2.0346;.5411,.7365,-1.5871;1.538,-.4199,-1.4321;-1.7796,-1.4543,-.888;-.0029,-1.6166,1.5634;2.974,1.9989,-.5306;2.5739,-1.096,-.0863;1.8613,-1.5955,.3851;-2.7996,-.2368,.0627;-3.7621,-.2547,.1294;3.2782,-1.7275,-.2757;-2.565,.6124,-.3828;.4218,-2.3229,1.0363;-.113,-2.3374,.213;-1.0832,-1.9879,-1.3192;-.4488,-1.3206,-1.6551;2.797,1.628,.3428;2.802,.6571,.2082;-.9879,-.1527,2.1324;-1.744,-.211,1.506;-1.3767,-.1057,3.0146;-1.8251,2.068,-1.0349;-1.4599,1.893,-1.9108;-1.0478,2.1238,-.4286;.1064,2.1264,.8976;-.1963,1.3507,1.4109;1.0483,1.9507,.6864; 0.7953328 0.6551046 0.5512759 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= 2.80D-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 -688.327092966775 -688.327092966756 0.000000000019 -688.327092967 2 6.859506972216e+02 -2.841960520566e+03 8.599907220505e+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 7.6512 162.05 0.0171 0.000 42 46 0.14936 44 46 -0.14587 45 46 0.65682 -688.045916711 2 Singlet-A 7.6874 161.28 0.0490 0.000 44 46 0.67657 45 46 0.13021 3 Singlet-A 7.7903 159.15 0.0393 0.000 41 46 -0.18783 42 46 0.63664 45 46 -0.17024 4 Singlet-A 7.8347 158.25 0.0231 0.000 41 46 -0.10914 43 46 0.67434 5 Singlet-A 7.9183 156.58 0.0759 0.000 40 46 -0.24148 41 46 0.59990 42 46 0.16164 6 Singlet-A 7.9550 155.86 0.0280 0.000 39 46 -0.28347 40 46 0.56137 41 46 0.21499 43 46 0.10451 7 Singlet-A 8.0223 154.55 0.0780 0.000 38 46 0.10765 39 46 0.59520 40 46 0.29203 8 Singlet-A 8.1224 152.64 0.1048 0.000 38 46 0.66269 38 47 -0.14841 39 46 -0.11582 9 Singlet-A 8.1899 151.39 0.1588 0.000 37 46 0.67090 37 47 0.13763 10 Singlet-A 8.7382 141.89 0.0013 0.000 45 47 0.67747 11 Singlet-A 8.7760 141.28 0.0038 0.000 44 47 0.67425 45 47 0.10031 12 Singlet-A 8.8942 139.40 0.0044 0.000 41 46 0.11289 41 47 0.19353 42 47 0.45576 43 47 -0.17597 45 48 -0.35696 13 Singlet-A 8.9011 139.29 0.0045 0.000 40 47 0.20447 41 47 0.18041 42 47 0.10557 43 47 -0.36592 43 48 -0.15748 44 48 0.14262 45 48 0.39741 14 Singlet-A 8.9306 138.83 0.0402 0.000 41 47 0.22173 42 47 0.27032 43 47 0.51003 45 48 0.23484 15 Singlet-A 8.9410 138.67 0.0071 0.000 42 48 0.11668 43 47 0.13767 44 48 0.62306 45 48 -0.10224 16 Singlet-A 8.9755 138.14 0.0186 0.000 39 47 0.31134 39 48 0.10151 40 46 -0.10873 40 47 0.42455 40 48 0.16559 43 47 0.11952 43 48 -0.11377 45 48 -0.26397 17 Singlet-A 8.9946 137.84 0.0121 0.000 41 47 0.49855 42 47 -0.33111 42 48 0.16030 43 48 0.21322 18 Singlet-A 9.0330 137.26 0.0198 0.000 37 47 -0.13672 38 47 -0.10763 39 47 0.12134 40 47 0.15813 41 47 -0.13239 42 47 0.16293 43 48 0.54956 45 48 0.13578 19 Singlet-A 9.0777 136.58 0.0067 0.000 37 47 0.15355 38 46 0.10961 38 47 0.21901 38 48 -0.13535 39 47 -0.30376 40 47 0.22137 41 47 -0.14390 42 48 0.38163 20 Singlet-A 9.0875 136.43 0.0194 0.000 37 47 0.11949 38 46 -0.10676 38 47 -0.26580 38 48 0.13775 39 47 0.17673 40 47 -0.19099 40 48 0.19766 41 48 -0.20290 42 48 0.34837 43 48 -0.10627 44 48 -0.12671 45 49 0.15234 PT3870.600S Fri Sep 30 06:58:03 2022 -19.13060 -19.13053 -19.12898 -19.12420 -19.12373 -19.12360 -19.11472 -19.11253 -19.11197 -1.02927 -1.02377 -1.01613 -1.01444 -1.00896 -1.00739 -1.00278 -0.99300 -0.99004 -0.54922 -0.54210 -0.53529 -0.53347 -0.53254 -0.52699 -0.52119 -0.52034 -0.51903 -0.43554 -0.43411 -0.41730 -0.40510 -0.40448 -0.39786 -0.38708 -0.38324 -0.37139 -0.33212 -0.33012 -0.32698 -0.32512 -0.32358 -0.32023 -0.31785 -0.31440 -0.31168 0.00073 0.03633 0.04420 0.05544 0.07269 0.08150 0.09380 0.10236 0.10639 0.11481 0.12498 0.13450 0.14080 0.14732 0.15044 0.15185 0.15623 0.16753 0.17821 0.18659 0.18881 0.19280 0.20095 0.20471 0.20872 0.21347 0.21796 0.22678 0.23616 0.23893 0.24530 0.24842 0.25219 0.26313 0.26702 0.26955 0.27199 0.27920 0.28661 0.28710 0.29095 0.29707 0.29992 0.31316 0.33231 0.35369 0.38439 0.39470 0.41849 0.45048 0.45469 0.46831 0.49239 0.50239 0.51777 0.53310 0.53626 0.54075 0.55064 0.55912 0.57552 0.58160 0.58941 0.59275 0.60765 0.62045 0.63261 0.64717 0.65780 0.65950 0.66940 0.69581 0.93545 0.94126 0.95627 0.95969 0.96897 0.97581 0.98558 1.00022 1.00385 1.01991 1.03518 1.03847 1.04589 1.04899 1.05352 1.06658 1.06760 1.07360 1.08048 1.08497 1.09102 1.10507 1.10686 1.11820 1.12956 1.14667 1.15099 1.23259 1.23999 1.25223 1.25784 1.26796 1.28257 1.30484 1.31148 1.32129 1.33227 1.33993 1.35446 1.35829 1.37908 1.39372 1.39833 1.40701 1.43056 1.44229 1.46030 1.46951 1.47157 1.48455 1.51833 1.52968 1.55826 1.56439 1.58197 1.59975 1.61015 1.62309 1.64498 1.66170 1.67182 1.68716 1.68951 1.71266 1.72379 1.73762 1.74865 1.78530 1.81453 1.82263 1.83341 1.85640 2.02743 2.03045 2.03686 2.04574 2.06528 2.10625 2.22127 2.24399 2.27022 2.29839 2.30077 2.33103 2.34039 2.36474 2.38509 2.40830 2.43215 2.46834 2.55240 2.55519 2.56357 2.60534 2.60815 2.66587 2.67182 2.69670 2.70379 2.72716 2.73712 2.74073 2.75578 2.76350 2.77683 2.80851 2.83307 2.85801 3.07250 3.07360 3.08025 3.08430 3.09111 3.10264 3.11107 3.12607 3.12903 3.13382 3.14162 3.14694 3.15002 3.15690 3.15952 3.16765 3.19885 3.21934 3.29333 3.30223 3.32085 3.32538 3.33482 3.34616 3.34930 3.35438 3.39162 3.67859 3.69807 3.70324 3.71755 3.71940 3.72908 3.74370 3.74602 3.78752 3.89498 3.90298 3.91279 3.92214 3.92296 3.93296 3.94066 3.95670 3.96407 5.00006 5.00619 5.01479 5.02207 5.02900 5.03831 5.04876 5.06007 5.06880 5.34905 5.37371 5.38763 5.41494 5.42082 5.46110 5.47253 5.48144 5.52040 5.63959 5.64117 5.65178 5.66731 5.67911 5.70116 5.72014 5.74705 5.77310 49.88380 49.89157 49.89766 49.91541 49.92568 49.92820 49.93525 49.95656 49.96777 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 -0.668201 0.298625 0.387093 0.377226 0.370507 0.305686 -0.790980 0.422963 -0.769219 0.352213 0.349012 0.423423 -0.746337 0.368091 -0.761421 0.380494 -0.725047 0.412935 -0.732149 0.400540 0.346819 -0.708158 0.312023 0.395651 -0.805004 0.378771 0.424445 -0.00000 -1.3453 0.8130 0.3972 1.6213 -43.6833 -85.0623 -62.4129 -3.5901 -13.8840 -9.6510 20.0362 -21.3428 1.3066 -3.5901 -13.8840 -9.6510 -33.5769 4.4248 47.2331 33.4468 -34.5013 -6.0189 -24.9160 17.4968 -20.6202 -1.5277 -918.9768 -1181.6665 -558.4874 -60.0763 -122.9558 6.9508 -31.0024 -40.1825 -43.7114 -371.6483 -298.6045 -308.9024 -29.2105 -69.6274 -16.4977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF56 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.327093 RMSD=7.194e-09 PG=C01 [X(H18O9)] 0 1.6592014343 1.0392277084 0.9847660706 0 1.374419246 0.1370469459 1.1818724872 0 1.8795296577 1.0163971451 0.0300816955 0 -1.4507450375 1.7519401636 0.8906918151 0 -1.1076945836 0.5798470431 -1.8843792048 0 3.2618469434 -1.5758667311 -0.2784924488 0 1.9803624981 0.8756944843 -1.7896791931 0 1.0349755547 1.092010832 -1.9872612738 0 -2.473355488 0.2587014033 1.2794166884 0 -3.3303333279 0.2756238489 1.722601888 0 2.5197150096 1.4893119965 -2.3026937884 0 -1.8651566258 -0.254035331 1.8641556407 0 -0.6683619429 1.4398487213 -2.0408528631 0 -0.7471113365 1.890567213 -1.1721361511 0 -0.7828016737 2.4045368205 0.6014917773 0 0.0727533339 1.9778083422 0.8169907489 0 2.6181011272 -1.6942058272 -0.9879389423 0 2.4544708407 -0.7906506333 -1.3309046018 0 -1.8651287971 -0.9326224449 -1.125561214 0 -2.2344140557 -0.5361418506 -0.3046003845 0 -2.5946693829 -1.4072366393 -1.5428696453 0 -0.5861361386 -1.2021560718 2.6101404053 0 0.0899790928 -0.6197335232 2.9774058804 0 -0.1899370833 -1.5869371344 1.7916661953 0 0.181796256 -2.3060007418 0.230970685 0 -0.4984073864 -1.8883795312 -0.3344809953 0 1.0422464492 -2.0821150602 -0.1839773318 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6592,1.0392,.9848;1.3744,.137,1.1819;1.8795,1.0164,.0301;-1.4507,1.7519,.8907;-1.1077,.5798,-1.8844;3.2618,-1.5759,-.2785;1.9804,.8757,-1.7897;1.035,1.092,-1.9873;-2.4734,.2587,1.2794;-3.3303,.2756,1.7226;2.5197,1.4893,-2.3027;-1.8652,-.254,1.8642;-.6684,1.4398,-2.0409;-.7471,1.8906,-1.1721;-.7828,2.4045,.6015;.0728,1.9778,.817;2.6181,-1.6942,-.9879;2.4545,-.7907,-1.3309;-1.8651,-.9326,-1.1256;-2.2344,-.5361,-.3046;-2.5947,-1.4072,-1.5429;-.5861,-1.2022,2.6101;.09,-.6197,2.9774;-.1899,-1.5869,1.7917;.1818,-2.306,.231;-.4984,-1.8884,-.3345;1.0422,-2.0821,-.184; 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 CONF56 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 45 607.7087862685 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) -0.0262567564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966376 0.000000 0.980045 1.534606 0.000000 3.191955 3.267142 3.517443 0.000000 4.012323 3.969743 3.574807 3.031914 0.000000 3.317079 2.937537 2.953955 5.886409 5.130192 0.000000 2.797755 3.121360 1.827975 4.441249 3.103641 3.152148 0.000000 3.037333 3.327249 2.188301 3.859654 2.205432 3.872521 0.989741 0.000000 4.215930 3.850933 4.591574 1.851108 3.460891 6.219748 5.443862 4.865591 0.000000 5.101269 4.737751 5.527752 2.530699 4.247704 7.133669 6.395287 5.786665 0.964941 0.000000 3.427893 3.909287 2.464818 5.102082 3.763006 3.747462 0.964682 1.569012 6.267110 7.204104 0.000000 3.855769 3.333663 4.358956 2.267886 3.914157 5.711772 5.423543 5.005599 0.987281 1.564391 6.295156 0.000000 3.838283 4.031899 3.310564 3.050160 0.978315 5.258041 2.719761 1.739316 3.959457 4.754482 3.199194 4.421612 0.000000 3.341758 3.621751 3.018070 2.183936 1.534698 5.374617 2.974969 2.116118 3.413651 4.202450 3.480132 3.881805 0.981844 0.000000 2.823889 3.183073 3.056378 0.977582 3.100742 5.742575 3.961077 3.424716 2.814634 3.504151 4.492054 3.135892 2.815263 1.846942 0.000000 1.850919 2.283829 2.192710 1.541913 3.262691 4.898878 3.412969 3.094243 3.106741 3.911338 3.994832 3.135789 3.000987 2.153234 0.980057 0.000000 3.504670 3.099728 2.988180 5.653378 4.456061 0.965260 2.766566 3.356774 5.905733 6.827235 3.445729 5.505282 4.661734 4.920283 5.558068 4.818740 0.000000 3.056671 2.888111 2.334151 5.162458 3.856633 1.541425 1.792194 2.447485 5.674362 6.627579 2.479286 5.399588 3.902722 4.179027 4.941995 4.236791 0.980210 0.000000 4.556597 4.118630 4.376832 3.382878 1.853935 5.236141 4.301031 3.640367 2.751929 3.423261 5.145703 3.065760 2.810450 3.036862 3.910342 3.999938 4.549538 4.326807 0.000000 4.393688 3.960614 4.409866 2.697810 2.238443 5.593800 4.686479 4.021335 1.788289 2.443267 5.540450 2.217981 3.061312 2.975501 3.402319 3.591787 5.035372 4.806633 0.983639 0.000000 5.519923 5.055956 5.326034 4.148636 2.505239 5.993819 5.118946 4.429226 3.279538 3.746535 5.926572 3.670134 3.473405 3.798213 4.734001 4.913513 5.250074 5.091063 0.965212 1.556246 0.000000 3.564714 2.770775 4.202165 3.525725 4.862948 4.826058 5.501163 5.387700 2.732495 3.240706 6.405174 1.758215 5.349644 4.888401 4.132987 3.709676 4.843080 4.994643 3.957769 3.414104 4.617765 0.000000 3.030714 2.333762 3.816561 3.514690 5.148822 4.644977 5.341812 5.335823 3.197733 3.751631 6.183134 2.279390 5.477215 4.921486 3.943720 3.378596 4.823883 4.917476 4.555731 4.022606 5.316050 0.965004 0.000000 3.311668 2.406487 3.763406 3.680964 4.364693 4.024984 4.858064 4.791395 2.980399 3.651848 5.793903 2.142018 4.906987 4.602999 4.207121 3.704917 3.952568 4.168623 3.427041 3.111011 4.115113 0.987386 1.555575 0.000000 3.733830 2.880112 3.736440 4.423495 3.803368 3.206144 4.176248 4.146679 3.837547 4.607038 5.127350 3.326841 4.462661 4.521367 4.822541 4.325082 2.792063 3.146552 2.813583 3.042583 3.415120 2.732882 3.224102 1.758126 0.000000 3.868666 3.147882 3.771633 3.957262 2.977509 3.773634 3.987732 3.737067 3.333923 4.115131 4.938798 3.061550 3.744021 3.878654 4.402960 4.074251 3.190194 3.304143 1.845862 2.200718 2.466985 3.024797 3.595032 2.169452 0.978172 0.000000 3.389598 2.626893 3.216775 4.697861 3.820950 2.278562 3.493849 3.650611 4.469944 5.321037 4.407603 3.998714 4.333405 4.467713 4.906914 4.292416 1.811117 2.231076 3.265080 3.625064 3.940711 3.351574 3.611055 2.380472 0.981163 1.560064 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:.8534,-.0611,-2.0346;.5411,.7365,-1.5871;1.538,-.4199,-1.4321;-1.7796,-1.4543,-.888;-.0029,-1.6166,1.5634;2.974,1.9989,-.5306;2.5739,-1.096,-.0863;1.8613,-1.5955,.3851;-2.7996,-.2368,.0627;-3.7621,-.2547,.1294;3.2782,-1.7275,-.2757;-2.565,.6124,-.3828;.4218,-2.3229,1.0363;-.113,-2.3374,.213;-1.0832,-1.9879,-1.3192;-.4488,-1.3206,-1.6551;2.797,1.628,.3428;2.802,.6571,.2082;-.9879,-.1527,2.1324;-1.744,-.211,1.506;-1.3767,-.1057,3.0146;-1.8251,2.068,-1.0349;-1.4599,1.893,-1.9108;-1.0478,2.1238,-.4286;.1064,2.1264,.8976;-.1963,1.3507,1.4109;1.0483,1.9507,.6864; 0.7953328 0.6551046 0.5512759 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= 1.61D-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= 561 561 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334097332038 -688.351392463446 -0.017295131408 -688.351468201669 -0.000075738224 -688.351482371432 -0.000014169763 -688.351490022501 -0.000007651068 -688.351490081511 -0.000000059010 -688.351490092347 -0.000000010836 -688.351490092721 -0.000000000374 -688.351490093 8 6.858880487694e+02 -2.842198583334e+03 8.602670361456e+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. PT1108.800S Fri Sep 30 07:00:23 2022 -19.13032 -19.13019 -19.12862 -19.12405 -19.12349 -19.12334 -19.11452 -19.11238 -19.11180 -1.02830 -1.02282 -1.01512 -1.01334 -1.00786 -1.00629 -1.00165 -0.99193 -0.98888 -0.54815 -0.54100 -0.53417 -0.53235 -0.53146 -0.52578 -0.52006 -0.51924 -0.51787 -0.43550 -0.43413 -0.41744 -0.40520 -0.40463 -0.39798 -0.38729 -0.38329 -0.37161 -0.33234 -0.33038 -0.32718 -0.32530 -0.32381 -0.32040 -0.31798 -0.31466 -0.31187 0.00000 0.03473 0.04297 0.05405 0.07086 0.07994 0.09252 0.10129 0.10527 0.11347 0.12426 0.13317 0.13834 0.14615 0.14884 0.15041 0.15458 0.16564 0.17631 0.18403 0.18609 0.19011 0.19774 0.20151 0.20494 0.21096 0.21360 0.22181 0.23216 0.23342 0.24247 0.24561 0.25016 0.25837 0.26368 0.26622 0.26834 0.27473 0.28334 0.28430 0.28819 0.29152 0.29551 0.30544 0.32230 0.34238 0.36733 0.37970 0.39611 0.41657 0.43966 0.45909 0.46642 0.47822 0.48916 0.49455 0.49893 0.51003 0.51233 0.52463 0.53564 0.54017 0.54512 0.54862 0.55476 0.56629 0.58345 0.58556 0.59143 0.59457 0.60280 0.60640 0.62583 0.63355 0.64493 0.66556 0.66643 0.67646 0.69297 0.70974 0.71811 0.73245 0.73571 0.75241 0.75591 0.76434 0.77684 0.78812 0.80547 0.81085 0.81472 0.83456 0.84563 0.85217 0.85566 0.86929 0.87207 0.87654 0.88221 0.88740 0.90401 0.90732 0.91790 0.92002 0.92619 0.93214 0.93924 0.94537 0.96294 0.96813 0.97579 0.97842 0.98420 0.99105 1.00401 1.01137 1.01308 1.02493 1.02916 1.04163 1.04449 1.05171 1.05861 1.06774 1.07380 1.08120 1.08820 1.09227 1.09872 1.10573 1.10751 1.12710 1.13113 1.13703 1.15715 1.16553 1.17100 1.18487 1.19050 1.20281 1.21571 1.21958 1.23739 1.24992 1.25641 1.27140 1.27426 1.30156 1.31016 1.32283 1.33464 1.33825 1.34436 1.35580 1.37013 1.38267 1.39057 1.39585 1.40429 1.42352 1.43814 1.45332 1.47353 1.48573 1.49921 1.50371 1.51533 1.52024 1.53691 1.53862 1.54713 1.56337 1.57893 1.58075 1.59846 1.62698 1.64482 1.66058 1.66887 1.68195 1.70899 1.71500 1.73533 1.76193 1.76817 1.80221 1.81451 1.83884 1.89317 1.91150 1.95257 1.97390 2.02625 2.06454 2.07135 2.09049 2.15189 2.16557 2.19632 2.21055 2.21710 2.23442 2.26200 2.30019 2.33871 2.35239 2.35582 2.67424 2.69301 2.72463 2.73471 2.74117 2.74633 2.76952 2.77788 2.78968 2.80902 2.83003 2.85184 2.86612 2.88173 2.89057 2.94798 2.98246 3.01220 3.07370 3.10516 3.12575 3.13747 3.16308 3.17737 3.20461 3.20761 3.22320 3.22817 3.24165 3.24973 3.26635 3.28515 3.30684 3.31302 3.32799 3.34936 3.35491 3.36715 3.38286 3.39321 3.40811 3.41877 3.42192 3.44092 3.45210 3.45448 3.46156 3.46319 3.48090 3.49190 3.49994 3.50164 3.50964 3.52405 3.53522 3.54372 3.54635 3.57190 3.57716 3.59522 3.60628 3.62203 3.63879 3.78210 3.79192 3.81199 3.84174 3.85510 3.89595 3.94464 3.97477 3.98414 4.01976 4.03193 4.04032 4.06520 4.06606 4.08890 4.11544 4.13364 4.14352 4.15161 4.16829 4.17692 4.19503 4.20605 4.21746 4.22401 4.25121 4.25788 4.30149 4.31846 4.35893 4.36654 4.37721 4.40417 4.41096 4.42160 4.43671 4.63826 4.64593 4.64870 4.65647 4.66221 4.70308 4.74841 4.76045 4.77185 4.82771 4.83715 4.85340 4.86599 4.88269 4.89547 4.89854 4.90842 4.93435 5.00931 5.02771 5.03438 5.04182 5.05088 5.07770 5.14173 5.14887 5.15921 5.16078 5.17864 5.18545 5.20208 5.22133 5.23437 5.24193 5.25044 5.26544 5.26818 5.28198 5.28508 5.28839 5.29933 5.32255 5.33020 5.34858 5.35083 5.35906 5.36577 5.37164 5.37654 5.39029 5.39437 5.40184 5.41620 5.43338 5.43654 5.44765 5.45791 5.46511 5.47456 5.50514 5.54075 5.54899 5.55469 5.57786 5.58173 5.58593 5.59050 5.59584 5.59739 5.60491 5.61686 5.62702 5.63382 5.65532 5.67797 5.68872 5.70789 5.72744 5.74679 5.75649 5.77008 5.78969 5.80316 5.83007 5.83867 5.87725 5.89054 5.90385 5.93717 5.97573 6.93981 6.94370 6.96162 6.96937 6.97517 6.99581 7.00082 7.00279 7.01500 7.01960 7.02984 7.04719 7.05923 7.07429 7.09510 7.11273 7.12184 7.16612 14.36444 14.36662 14.37082 14.37383 14.37540 14.38057 14.38468 14.38576 14.38987 14.39563 14.39738 14.40171 14.40775 14.41090 14.42531 14.43685 14.45073 14.45269 14.45651 14.45957 14.47074 14.47601 14.48394 14.49185 14.49943 14.51284 14.55081 14.66779 14.67356 14.67857 14.68498 14.68908 14.69272 14.69577 14.70719 14.71615 15.05712 15.05890 15.06105 15.06352 15.07782 15.07954 15.08527 15.08685 15.09367 50.01002 50.02202 50.02874 50.03479 50.03900 50.05288 50.08013 50.08082 50.09338 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 -0.727613 0.312743 0.424474 0.396819 0.394152 0.276623 -0.774482 0.474536 -0.764149 0.312314 0.292867 0.477488 -0.812181 0.404922 -0.825433 0.417171 -0.728882 0.445297 -0.743129 0.445376 0.306183 -0.771955 0.285759 0.476442 -0.877208 0.426037 0.455828 -0.00000 -1.2957 0.7813 0.4375 1.5751 -43.4184 -83.3131 -61.6262 -3.5929 -13.3625 -9.2667 19.3675 -20.5272 1.1597 -3.5929 -13.3625 -9.2667 -33.2353 4.1375 45.8101 32.6110 -33.3958 -5.5964 -23.8999 16.7143 -20.0538 -1.2497 -915.9193 -1160.9026 -551.1990 -59.3748 -118.4751 6.3617 -28.4523 -40.0609 -42.5138 -365.8057 -297.4646 -304.7795 -27.8697 -65.7216 -16.1726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF56 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3514901 RMSD=7.439e-09 Dipole=-0.4421434,-0.3331963,0.2783774 Quadrupole=18.1174133,-17.6222192,-0.4951941,7.0780279,-2.031524,-0.2412672 PG=C01 [X(H18O9)] 0 1.6592014343 1.0392277084 0.9847660706 0 1.374419246 0.1370469459 1.1818724872 0 1.8795296577 1.0163971451 0.0300816955 0 -1.4507450375 1.7519401636 0.8906918151 0 -1.1076945836 0.5798470431 -1.8843792048 0 3.2618469434 -1.5758667311 -0.2784924488 0 1.9803624981 0.8756944843 -1.7896791931 0 1.0349755547 1.092010832 -1.9872612738 0 -2.473355488 0.2587014033 1.2794166884 0 -3.3303333279 0.2756238489 1.722601888 0 2.5197150096 1.4893119965 -2.3026937884 0 -1.8651566258 -0.254035331 1.8641556407 0 -0.6683619429 1.4398487213 -2.0408528631 0 -0.7471113365 1.890567213 -1.1721361511 0 -0.7828016737 2.4045368205 0.6014917773 0 0.0727533339 1.9778083422 0.8169907489 0 2.6181011272 -1.6942058272 -0.9879389423 0 2.4544708407 -0.7906506333 -1.3309046018 0 -1.8651287971 -0.9326224449 -1.125561214 0 -2.2344140557 -0.5361418506 -0.3046003845 0 -2.5946693829 -1.4072366393 -1.5428696453 0 -0.5861361386 -1.2021560718 2.6101404053 0 0.0899790928 -0.6197335232 2.9774058804 0 -0.1899370833 -1.5869371344 1.7916661953 0 0.181796256 -2.3060007418 0.230970685 0 -0.4984073864 -1.8883795312 -0.3344809953 0 1.0422464492 -2.0821150602 -0.1839773318