Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF220 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.391,.4269,.1505;.4253,.5624,.2966;1.4356,-.2432,-.5691;-1.2238,1.8788,.268;.0411,-1.5515,2.1991;.9317,-1.1443,-2.4944;1.8018,-1.2619,2.2755;1.761,-.615,1.5377;-2.273,-.5845,-1.6188;-3.2001,-.7086,-1.392;2.167,-2.0562,1.8724;-1.8304,-1.3908,-1.2849;-.9196,-1.6283,2.0121;-1.1704,-.7335,1.7418;-1.2871,.9241,.4901;-1.6635,.4844,-.2998;1.3492,-1.563,-1.7346;.6193,-2.0526,-1.3033;-.8494,3.5486,-.1984;.1053,3.4234,-.3948;-1.2626,3.6374,-1.0628;-.8394,-2.6434,-.4754;-.8742,-2.343,.4674;-1.1316,-3.5602,-.4805;1.8004,3.0136,-.674;2.2723,3.4321,.0524;1.7433,2.0684,-.416; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211533/Gau-5757.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211533/" 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 CONF220 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 4 4 5 5 6 7 7 9 9 9 12 13 13 15 17 18 19 19 20 22 22 25 25 2 3 8 27 15 17 15 19 7 13 17 8 11 10 12 16 22 14 23 16 18 22 20 21 25 23 24 26 27 0.9861 0.9842 1.7739 1.7719 1.7609 1.7629 0.9823 1.7736 1.786 0.9818 0.9627 0.9821 0.9626 0.9625 0.9785 1.8039 1.7907 0.9677 1.7027 0.9793 0.9791 1.7783 0.9826 0.9622 1.7662 0.99 0.9622 0.962 0.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 8 5 5 8 10 10 12 5 5 14 2 2 4 3 3 6 4 4 20 12 12 12 18 18 23 20 20 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 8 27 8 27 27 8 11 11 12 16 16 14 23 23 4 16 16 6 18 18 20 21 21 18 23 24 23 24 24 26 27 27 104.2583 99.7315 96.5941 99.3492 112.8269 138.8195 91.9278 102.8438 104.1715 104.4146 103.2717 94.9246 103.5582 100.3401 98.1431 96.4375 101.1163 106.1904 102.5574 96.8731 103.9982 97.917 103.445 104.4412 90.6382 101.4671 119.7341 111.8021 124.2729 106.4654 104.5079 97.2452 104.4254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 15 7 1 9 9 17 19 13 1 1 1 15 7 1 9 9 17 19 13 1 2 3 4 5 8 12 16 18 20 23 27 2 3 4 5 8 12 16 18 20 23 27 15 17 19 13 7 22 15 22 25 22 25 15 17 19 13 7 22 15 22 25 22 25 5 5 27 2 13 1 3 2 2 1 4 5 5 27 2 13 1 3 2 2 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.6192 171.178 170.6876 169.7504 169.4941 175.8562 170.761 173.5306 174.2271 171.2768 179.0847 177.4385 179.3235 177.0732 177.3533 176.0644 188.8618 174.6963 180.6142 184.3286 177.9144 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 27 27 3 3 8 8 27 27 2 2 8 8 27 27 2 2 3 3 8 8 8 8 11 11 10 10 12 12 10 10 10 16 16 16 5 5 5 14 14 14 2 2 16 16 3 3 3 6 6 6 4 4 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 19 7 7 7 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 25 25 25 25 5 11 5 11 5 11 4 16 4 16 4 16 6 18 6 18 6 18 20 26 20 26 20 26 14 23 14 23 2 4 2 4 18 23 24 18 23 24 12 18 24 12 18 24 20 21 20 21 12 23 24 12 23 24 26 27 26 27 20.4686 122.5712 -85.0209 17.0818 130.1862 -127.7111 -119.3236 -11.7377 137.3596 -115.0546 -4.4884 103.0974 64.5081 -40.9551 165.7609 60.2977 -38.7079 -144.171 2.2124 107.6812 109.6194 -144.9117 -107.063 -1.5942 -33.2164 66.1842 -137.4275 -38.027 159.5997 -99.7416 54.3634 155.0221 174.4411 -73.6288 42.7285 -82.2862 29.6439 146.0012 -124.2495 -30.7819 109.6866 -19.3526 74.115 -145.4165 3.9712 110.183 -97.8864 8.3255 78.6566 -22.6913 -154.6986 -24.4782 -125.8262 102.1666 -107.9808 -1.6097 146.8587 -106.7702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 595.2361754990 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.87D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 29 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00150 0.00233 0.00240 0.00249 0.00271 0.00328 0.00387 0.00493 0.00606 0.00775 0.00884 0.00894 0.00990 0.01343 0.01402 0.01489 0.01928 0.02246 0.02570 0.02735 0.03744 0.04075 0.04133 0.04349 0.04383 0.04645 0.04787 0.05027 0.05174 0.05194 0.05368 0.05392 0.05639 0.05854 0.05942 0.06008 0.06189 0.06243 0.06508 0.06611 0.06709 0.06761 0.06977 0.07225 0.07403 0.07559 0.07605 0.08263 0.08483 0.09106 0.09255 0.09598 0.10183 0.11715 0.12464 0.32431 0.43682 0.47011 0.47793 0.47884 0.49269 0.49389 0.49946 0.50133 0.50834 0.50970 0.53304 0.54327 0.54922 0.54942 0.55001 0.55084 0.55184 0.59949 -9.02061589e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 1.85919 1.85894 3.39099 3.36425 3.43835 3.39511 1.85651 3.40032 3.49922 1.85156 1.82427 1.85965 1.82375 1.82365 1.85398 3.45254 3.41557 1.84470 3.32196 1.85314 1.85494 3.38796 1.85960 1.82355 3.38482 1.86835 1.82332 1.82384 1.86037 1.81995 1.73199 1.68078 1.77127 2.01510 2.34987 1.56559 1.92701 1.83268 1.83391 1.91646 1.65697 1.81447 1.79577 1.67812 1.67801 1.74458 1.86593 1.87203 1.69322 1.82942 1.72770 1.94404 1.83683 1.49788 1.81024 2.14525 1.95074 2.15847 1.86178 1.95198 1.72679 1.83567 3.21399 2.99593 2.97625 2.93437 2.95453 2.93027 2.99684 2.99360 2.99579 3.00534 2.96653 3.12552 3.09593 3.19264 3.12043 3.17605 3.08280 3.32103 3.13212 3.14843 3.25150 3.13597 0.38356 2.28884 -1.46383 0.44146 2.21790 -2.16000 -2.19369 -0.30697 2.25015 -2.14632 -0.14200 1.74472 1.25049 -0.61882 3.01419 1.14488 -0.55829 -2.42760 0.14708 2.13684 2.02335 -2.27008 -1.70540 0.28436 -0.59677 1.10629 -2.41895 -0.71590 2.93864 -1.61466 1.08122 2.81110 2.79757 -1.54714 0.55896 -1.56077 0.37770 2.48380 -2.16093 -0.61899 1.83322 -0.32851 1.21343 -2.61755 0.18428 2.09427 -1.56996 0.34003 1.38371 -0.40801 -2.67342 -0.50842 -2.30014 1.71764 -2.09894 -0.19197 2.19514 -2.18108 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00018 -0.00018 -0.00013 -0.00001 0.00001 -0.00002 0.00018 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00017 -0.00012 0.00001 -0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00014 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00016 0.00001 0.00004 0.00018 -0.00032 -0.00013 0.00001 -0.00002 0.00001 -0.00012 0.00012 0.00001 0.00013 -0.00008 -0.00010 0.00005 -0.00002 -0.00008 -0.00004 -0.00002 0.00008 -0.00004 -0.00001 0.00021 0.00011 0.00042 -0.00016 -0.00046 -0.00001 -0.00011 0.00007 -0.00000 -0.00016 -0.00003 0.00004 -0.00013 0.00009 -0.00027 0.00009 0.00006 -0.00005 0.00001 -0.00005 -0.00001 0.00001 -0.00013 -0.00010 -0.00001 -0.00005 0.00000 -0.00005 0.00003 0.00012 -0.00001 -0.00001 -0.00002 -0.00006 -0.00007 0.00009 0.00008 0.00012 0.00010 0.00006 0.00004 0.00034 0.00032 -0.00015 -0.00010 0.00002 0.00007 -0.00023 -0.00018 -0.00037 -0.00048 -0.00034 -0.00045 -0.00049 -0.00060 0.00016 0.00007 0.00025 0.00017 0.00006 -0.00000 0.00001 -0.00006 0.00033 0.00019 0.00057 0.00020 0.00005 0.00043 -0.00028 -0.00006 -0.00085 -0.00028 -0.00006 -0.00085 -0.00044 -0.00044 -0.00047 -0.00046 0.00009 -0.00010 0.00060 0.00017 -0.00001 0.00069 0.00050 0.00049 0.00054 0.00053 -0.00000 0.00000 -0.00045 0.00029 -0.00007 0.00016 0.00004 0.00001 -0.00010 0.00002 -0.00001 0.00004 -0.00000 -0.00001 -0.00001 0.00034 0.00003 0.00006 0.00017 -0.00000 0.00000 -0.00003 0.00002 0.00001 0.00006 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00012 -0.00012 -0.00001 -0.00012 0.00014 -0.00002 -0.00007 0.00010 0.00013 0.00001 -0.00002 -0.00006 0.00002 -0.00010 0.00008 0.00000 -0.00009 0.00025 0.00004 0.00010 -0.00016 -0.00022 -0.00005 -0.00009 0.00015 -0.00003 0.00014 -0.00017 0.00004 0.00008 0.00003 0.00002 0.00003 -0.00017 0.00005 -0.00009 0.00015 -0.00016 -0.00005 -0.00010 0.00011 -0.00006 -0.00004 0.00014 0.00026 0.00011 -0.00003 0.00029 0.00008 0.00007 0.00021 -0.00037 -0.00018 0.00004 -0.00003 -0.00008 -0.00006 -0.00012 -0.00005 -0.00011 0.00019 0.00010 0.00017 0.00009 0.00001 -0.00007 0.00031 0.00013 0.00041 0.00023 0.00039 0.00020 0.00012 0.00022 0.00001 0.00011 0.00002 0.00012 -0.00010 -0.00023 -0.00018 -0.00031 0.00033 0.00039 0.00020 0.00026 -0.00021 -0.00010 0.00012 -0.00020 -0.00009 0.00013 0.00007 0.00006 -0.00007 -0.00001 -0.00002 -0.00015 -0.00011 -0.00030 -0.00015 -0.00034 0.00000 -0.00015 -0.00014 -0.00028 -0.00043 -0.00042 -0.00026 -0.00015 0.00010 0.00020 0.00001 0.00000 -0.00063 0.00011 -0.00020 0.00015 0.00004 -0.00001 0.00008 0.00001 -0.00000 0.00006 0.00000 -0.00001 -0.00000 0.00051 -0.00009 0.00007 0.00017 -0.00002 0.00002 -0.00007 0.00004 0.00002 -0.00008 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00028 -0.00011 0.00003 0.00006 -0.00018 -0.00016 -0.00006 0.00008 0.00014 -0.00011 0.00010 -0.00005 0.00015 -0.00018 -0.00002 0.00005 -0.00011 0.00017 0.00000 0.00008 -0.00008 -0.00027 -0.00006 0.00012 0.00026 0.00039 -0.00002 -0.00063 0.00003 -0.00003 0.00011 0.00001 -0.00013 -0.00021 0.00009 -0.00022 0.00024 -0.00043 0.00003 -0.00004 0.00006 -0.00005 -0.00009 0.00012 0.00027 -0.00002 -0.00013 0.00028 0.00003 0.00008 0.00016 -0.00034 -0.00006 0.00003 -0.00004 -0.00010 -0.00012 -0.00019 0.00003 -0.00003 0.00031 0.00020 0.00023 0.00013 0.00035 0.00025 0.00017 0.00003 0.00043 0.00030 0.00016 0.00002 -0.00025 -0.00026 -0.00033 -0.00034 -0.00047 -0.00047 0.00006 -0.00015 0.00007 -0.00014 0.00039 0.00039 0.00021 0.00021 0.00012 0.00009 0.00069 -0.00001 -0.00003 0.00057 -0.00021 0.00000 -0.00092 -0.00029 -0.00008 -0.00100 -0.00056 -0.00074 -0.00062 -0.00080 0.00009 -0.00025 0.00047 -0.00011 -0.00044 0.00027 0.00025 0.00034 0.00063 0.00073 1.85919 1.85894 3.39036 3.36435 3.43815 3.39526 1.85656 3.40030 3.49930 1.85157 1.82426 1.85971 1.82375 1.82364 1.85398 3.45306 3.41548 1.84477 3.32213 1.85312 1.85496 3.38788 1.85964 1.82357 3.38474 1.86836 1.82333 1.82385 1.86036 1.81993 1.73227 1.68067 1.77130 2.01517 2.34969 1.56543 1.92695 1.83275 1.83405 1.91635 1.65707 1.81442 1.79592 1.67794 1.67799 1.74463 1.86582 1.87220 1.69322 1.82950 1.72762 1.94377 1.83677 1.49800 1.81049 2.14564 1.95072 2.15784 1.86181 1.95195 1.72690 1.83569 3.21386 2.99573 2.97634 2.93415 2.95478 2.92984 2.99687 2.99357 2.99585 3.00529 2.96644 3.12565 3.09620 3.19261 3.12031 3.17633 3.08283 3.32110 3.13228 3.14809 3.25145 3.13600 0.38352 2.28874 -1.46395 0.44127 2.21793 -2.16003 -2.19338 -0.30676 2.25038 -2.14619 -0.14165 1.74497 1.25066 -0.61879 3.01463 1.14518 -0.55813 -2.42758 0.14683 2.13658 2.02302 -2.27042 -1.70586 0.28389 -0.59671 1.10613 -2.41888 -0.71603 2.93903 -1.61427 1.08142 2.81131 2.79769 -1.54705 0.55965 -1.56078 0.37766 2.48436 -2.16114 -0.61898 1.83230 -0.32880 1.21335 -2.61855 0.18373 2.09353 -1.57058 0.33923 1.38380 -0.40826 -2.67295 -0.50853 -2.30058 1.71791 -2.09870 -0.19163 2.19577 -2.18035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000009 0.001657 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.394618e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 4 4 5 5 6 7 7 9 9 9 12 13 13 15 17 18 19 19 20 22 22 25 25 2 3 8 27 15 17 15 19 7 13 17 8 11 10 12 16 22 14 23 16 18 22 20 21 25 23 24 26 27 0.9838 0.9837 1.7944 1.7803 1.8195 1.7966 0.9824 1.7994 1.8517 0.9798 0.9654 0.9841 0.9651 0.965 0.9811 1.827 1.8074 0.9762 1.7579 0.9806 0.9816 1.7928 0.9841 0.965 1.7912 0.9887 0.9649 0.9651 0.9845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 8 5 5 8 10 10 12 5 5 14 2 2 4 3 3 6 4 4 20 12 12 12 18 18 23 20 20 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 8 27 8 27 27 8 11 11 12 16 16 14 23 23 4 16 16 6 18 18 20 21 21 18 23 24 23 24 24 26 27 27 104.2753 99.2355 96.3015 101.4864 115.457 134.6377 89.7019 110.4098 105.0047 105.0751 109.8053 94.9373 103.9617 102.89 96.1493 96.143 99.9571 106.9101 107.2593 97.0142 104.8182 98.99 111.3852 105.2428 85.8224 103.7188 122.914 111.769 123.6711 106.6719 111.8404 98.9378 105.1762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 15 7 1 9 9 17 19 13 1 1 1 15 7 1 9 9 17 19 13 2 3 4 5 8 12 16 18 20 23 27 2 3 4 5 8 12 16 18 20 23 15 17 19 13 7 22 15 22 25 22 25 15 17 19 13 7 22 15 22 25 22 5 5 27 2 13 1 3 2 2 1 4 5 5 27 2 13 1 3 2 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.6544 170.5268 168.1267 169.2823 167.8921 171.7065 171.5209 171.6459 172.1932 169.9697 179.0793 177.3837 182.9247 178.7878 181.9742 176.6312 190.2809 179.4571 180.3919 186.2973 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 2 3 3 27 27 3 3 8 8 27 27 2 2 8 8 27 27 2 2 3 3 8 8 8 8 11 11 10 10 12 12 10 10 10 16 16 16 5 5 5 14 14 14 2 2 16 16 3 3 3 6 6 6 4 4 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 7 7 7 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 25 25 25 5 11 5 11 5 11 4 16 4 16 4 16 6 18 6 18 6 18 20 26 20 26 20 26 14 23 14 23 2 4 2 4 18 23 24 18 23 24 12 18 24 12 18 24 20 21 20 21 12 23 24 12 23 24 26 27 26 21.9762 131.1408 -83.8711 25.2936 127.0764 -123.759 -125.689 -17.5879 128.924 -122.9749 -8.136 99.9651 71.6478 -35.4558 172.7004 65.5969 -31.9875 -139.0911 8.4273 122.4318 115.9295 -130.0659 -97.712 16.2925 -34.1924 63.3855 -138.5957 -41.0178 168.3717 -92.513 61.9491 161.0644 160.2891 -88.6448 32.026 -89.4257 21.6403 142.3111 -123.8122 -35.4653 105.0358 -18.8223 69.5246 -149.9744 10.5586 119.9928 -89.9519 19.4823 79.2808 -23.3773 -153.1755 -29.1303 -131.7884 98.4134 -120.2607 -10.9993 125.772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0252978876 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:1.391,.4269,.1504;.4253,.5624,.2966;1.4356,-.2432,-.5691;-1.2238,1.8788,.268;.0411,-1.5515,2.1991;.9317,-1.1443,-2.4944;1.8018,-1.2619,2.2755;1.761,-.615,1.5377;-2.273,-.5845,-1.6188;-3.2001,-.7086,-1.392;2.167,-2.0562,1.8724;-1.8305,-1.3908,-1.2849;-.9196,-1.6283,2.0121;-1.1703,-.7335,1.7418;-1.2871,.9241,.4901;-1.6635,.4843,-.2998;1.3492,-1.563,-1.7346;.6193,-2.0526,-1.3033;-.8494,3.5486,-.1984;.1053,3.4234,-.3948;-1.2625,3.6374,-1.0628;-.8394,-2.6434,-.4754;-.8742,-2.3431,.4674;-1.1316,-3.5601,-.4805;1.8004,3.0136,-.674;2.2723,3.4321,.0524;1.7433,2.0684,-.416; 0.000000 0.986057 0.000000 0.984244 1.555349 0.000000 2.993201 2.110325 3.503730 0.000000 3.151649 2.869720 3.364362 4.134787 0.000000 3.110379 3.310396 2.184588 4.627751 4.794494 0.000000 2.745262 3.023028 3.043608 4.800933 1.786009 4.849972 0.000000 1.773922 2.170355 2.163978 4.091482 2.066960 4.150358 0.982083 0.000000 4.192631 3.502161 3.869374 3.275508 4.568002 3.369001 5.677052 5.122275 0.000000 4.974616 4.196485 4.731118 3.654634 4.910373 4.298494 6.227040 5.762319 0.962495 0.000000 3.119787 3.517628 3.127807 5.436602 2.209266 4.628892 0.962631 1.534292 5.836861 6.424861 0.000000 3.967591 3.377037 3.535008 3.670140 3.958086 3.025425 5.087853 4.633273 0.978519 1.533885 5.137253 0.000000 3.609474 3.090404 3.758733 3.928678 0.981764 4.895909 2.758605 2.904711 4.013095 4.199332 3.119291 3.428723 0.000000 3.231017 2.512770 3.517341 2.999933 1.531611 4.746850 3.065603 2.940807 3.540061 3.733808 3.592301 3.166794 0.967733 0.000000 2.745007 1.760893 3.146087 0.982276 3.288378 4.255454 4.184251 3.571716 2.774108 3.141309 4.767006 2.967277 2.994368 2.080421 0.000000 3.087990 2.173627 3.194668 1.568523 3.646148 3.768767 4.657203 4.038749 1.803864 2.231026 5.083845 2.124730 3.218889 2.427842 0.979273 0.000000 2.741282 3.081652 1.762851 4.740974 4.145476 0.962712 4.046759 3.431672 3.753833 4.641513 3.731356 3.215921 4.380606 4.372835 4.252703 3.914897 0.000000 2.976016 3.071722 2.116442 4.617611 3.584925 1.530163 3.851100 3.382518 3.258904 4.049960 3.532799 2.537649 3.679677 3.770330 3.963822 3.557278 0.979075 0.000000 3.858242 3.284406 4.442516 1.773637 5.705425 5.519649 6.024112 5.211828 4.596386 5.007458 6.693328 5.151742 5.629515 4.712131 2.748383 3.172168 5.772477 5.895016 0.000000 3.306008 2.960760 3.904366 2.142769 5.610901 5.094584 5.653416 4.773317 4.818479 5.384582 6.278329 5.264578 5.688884 4.844864 2.994737 3.431557 5.310959 5.574623 0.982629 0.000000 4.338329 3.762046 4.752153 2.205720 6.266151 5.452420 6.673706 5.829872 4.376637 4.769790 7.266035 5.065075 6.107432 5.194225 3.126408 3.268798 5.858048 5.997999 0.962191 1.537189 0.000000 3.846125 3.531607 3.308348 4.599019 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6.846365 6.589777 7.795000 0.962014 0.000000 1.771861 2.124398 2.336953 3.050850 4.779069 3.911407 4.282311 3.319276 4.961379 5.753413 4.735865 5.049004 5.162574 4.582180 3.363650 3.758828 3.883344 4.362681 2.993406 2.126001 3.451910 5.373484 5.205029 6.320539 0.981427 1.535930 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.5428985 0.4812511 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= 1.95D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.27713995e+00 1.53366839e+00 1.11470615e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001231222 0.000652599 0.000260796 -0.000654698 0.000212486 0.000425609 0.000412268 -0.000249019 -0.000002941 -0.000205800 0.000610046 -0.000103505 0.001527199 -0.000081134 0.001044600 -0.000471459 0.001106257 -0.003086726 -0.000182576 0.000039671 0.002913529 -0.000238755 0.002118627 -0.002255987 0.000690911 0.002147832 -0.001572669 -0.003133954 0.000083539 -0.000204270 0.001886422 -0.002759818 -0.000293561 0.001944656 -0.002696703 0.000877085 -0.001207661 -0.001488265 0.001233218 -0.001238239 0.003948626 -0.001656672 0.000254167 -0.001420192 0.003356994 -0.001089840 -0.000625229 -0.001049983 0.002685716 -0.000236109 0.000214665 -0.002303010 -0.001327310 0.001193928 -0.001286060 0.000703269 0.002187263 0.002440039 -0.000015565 -0.000404274 -0.002216333 0.001091832 -0.002528473 0.000792035 0.001083575 -0.001429129 -0.000279149 -0.000361198 0.000954489 -0.000676934 -0.002618665 -0.000442693 -0.000860853 0.001434883 -0.002372813 0.002347522 0.002236983 0.001968255 -0.000166836 -0.003591020 0.000773268 0.003948626 0.001601187 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.324828922823 -688.324830639225 -0.000001716403 -688.324830648474 -0.000000009248 -688.324830656052 -0.000000007578 -688.324830656995 -0.000000000943 -688.324830657010 -0.000000000016 -688.324830657 6 6.859548454334e+02 -2.810878802009e+03 8.448082334730e+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) PT9722.900S Sat Oct 1 20:48:07 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 -0.868828 0.425208 0.454334 0.472968 0.411170 0.302521 -0.718040 0.395561 -0.742234 0.322351 0.307258 0.419186 -0.737577 0.345209 -0.895397 0.413209 -0.699809 0.395667 -0.730240 0.423309 0.306254 -0.769813 0.417242 0.349326 -0.734440 0.310918 0.424686 -0.00000 -19.13082 -19.12475 -19.12446 -19.12306 -19.12298 -19.12191 -19.11934 -19.11667 -19.11627 -1.02855 -1.02091 -1.01576 -1.01351 -1.01039 -1.00638 -1.00193 -0.99777 -0.98986 -0.54688 -0.53858 -0.53562 -0.53181 -0.53098 -0.52763 -0.52674 -0.52365 -0.51617 -0.43417 -0.42866 -0.41482 -0.41095 -0.40266 -0.39808 -0.38839 -0.38460 -0.37225 -0.33065 -0.32572 -0.32454 -0.32385 -0.32350 -0.32206 -0.31957 -0.31741 -0.31506 0.00436 0.03451 0.04431 0.05402 0.07010 0.07543 0.08744 0.10293 0.10603 0.11584 0.12450 0.13538 0.13887 0.14253 0.14684 0.15394 0.15839 0.16210 0.17047 0.17663 0.18148 0.19137 0.19329 0.19989 0.20239 0.20547 0.21663 0.21957 0.22449 0.23908 0.24087 0.25394 0.25611 0.26228 0.26642 0.26884 0.27204 0.27833 0.28158 0.28280 0.28813 0.29044 0.29732 0.30590 0.33494 0.35592 0.36501 0.39272 0.40782 0.42144 0.43881 0.46515 0.47978 0.49662 0.50659 0.50827 0.52302 0.53046 0.54585 0.55808 0.55896 0.56658 0.58551 0.59533 0.61559 0.61744 0.62940 0.63050 0.65283 0.66471 0.68929 0.70325 0.92062 0.92737 0.95293 0.96469 0.97574 0.97890 0.98541 0.99575 1.00131 1.01319 1.02032 1.03072 1.04459 1.05068 1.06031 1.06647 1.06865 1.07514 1.07943 1.08188 1.09634 1.10194 1.10956 1.12951 1.14004 1.15204 1.18387 1.23050 1.25798 1.26649 1.26848 1.28040 1.28363 1.28861 1.30302 1.31733 1.32207 1.33523 1.34149 1.36043 1.36685 1.38219 1.39330 1.40075 1.40949 1.43151 1.44560 1.45667 1.46439 1.48400 1.50333 1.52368 1.53608 1.56086 1.57344 1.59650 1.60470 1.61558 1.62858 1.65039 1.65462 1.67842 1.69199 1.69949 1.71652 1.75164 1.76989 1.77249 1.79514 1.80157 1.82406 1.85345 2.01898 2.02762 2.03384 2.03842 2.04203 2.05796 2.21231 2.22337 2.25743 2.28341 2.29200 2.32607 2.34366 2.35952 2.41482 2.42112 2.47037 2.53189 2.55524 2.57239 2.58002 2.58658 2.60670 2.63265 2.68846 2.69596 2.71723 2.72631 2.73285 2.76001 2.76647 2.76908 2.78728 2.82916 2.84671 2.86940 3.06416 3.07207 3.07303 3.08392 3.08858 3.09814 3.10636 3.11087 3.12448 3.13219 3.14201 3.15208 3.15686 3.16231 3.17680 3.19128 3.19444 3.21515 3.29103 3.29612 3.31217 3.31682 3.32628 3.33379 3.34067 3.36039 3.36769 3.67753 3.70321 3.70715 3.71287 3.71695 3.73124 3.74693 3.75561 3.79515 3.89156 3.90562 3.91077 3.91781 3.92440 3.92891 3.93640 3.96285 3.97559 4.99298 4.99951 5.00915 5.01583 5.02048 5.02567 5.04175 5.07440 5.20367 5.34133 5.37309 5.38460 5.39746 5.41706 5.43676 5.46407 5.47474 5.52910 5.63300 5.65522 5.66023 5.67330 5.67659 5.68406 5.71281 5.74595 5.78651 49.87258 49.87699 49.88456 49.89987 49.90011 49.92395 49.94232 49.95105 49.98204 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 -0.826871 0.410221 0.443040 0.472089 0.396924 0.304159 -0.723637 0.389426 -0.739901 0.329322 0.312778 0.405067 -0.749450 0.364069 -0.887096 0.415324 -0.707610 0.396666 -0.731016 0.415008 0.313132 -0.755686 0.402568 0.355136 -0.734776 0.317671 0.413444 -0.00000 1.14195956e+00 1.56957856e+00 1.30109967e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9026 3.9895 3.3071 5.9395 -47.1152 -51.4812 -80.0045 5.6549 1.3220 -4.4759 12.4185 8.0524 -20.4708 5.6549 1.3220 -4.4759 46.2948 47.3786 28.2341 0.1449 11.1621 13.7331 -3.4332 17.5215 6.1026 -0.0511 -1273.7799 -797.4401 -731.5843 62.2790 -23.2130 6.2712 -119.7825 26.5498 34.0687 -230.3986 -502.1737 -298.8597 -6.3108 -3.6713 36.3394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3248307 7.932E-9 1.323E-5 3.7929271,8.504068,-12.2969951,4.2597245,8.274615,0.7081531 C01 [X(H18O9)] -0.771162 -1.1675261 -1.8715504 -0.000005729 -0.000030509 0.000026849 0.000009678 -0.000003251 0.000003058 0.000003754 0.000002547 0.000003762 -0.000003986 0.000017098 -0.000019983 0.000014964 0.000005484 0.000001859 0.000014496 -0.000010905 -0.000002133 -0.000000493 -0.000008106 -0.000001656 -0.000013587 0.000015614 -0.000014705 -0.000010231 -0.000020215 -0.000007533 0.000005517 0.000014237 -0.000009535 -0.000011812 -0.000007613 0.000014706 0.000005666 0.000021154 -0.000002843 -0.000012834 -0.000048136 0.000022283 -0.000003751 0.000031892 -0.000002427 0.000011215 -0.000003419 0.000001746 -0.000002428 0.000014168 -0.000009376 -0.000019143 0.000008247 -0.000006466 -0.000000511 -0.000014817 0.000002147 -0.000000623 0.000017076 0.000016438 0.000008858 -0.000010779 0.000000435 0.000001698 -0.000003530 -0.000012408 -0.000018199 0.000012187 0.000014373 -0.000011828 -0.000000067 -0.000010049 0.000014337 -0.000006727 -0.000010142 0.000011784 -0.000013130 0.000008767 0.000011151 -0.000003016 -0.000000084 0.000002038 0.000024515 -0.000007085 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:1.3886,.3773,.0783;.4269,.5028,.2437;1.4262,-.3085,-.626;-1.2808,1.8194,.3373;.0338,-1.4422,2.2352;.9778,-1.351,-2.6011;1.8538,-1.123,2.3562;1.8085,-.5829,1.5349;-2.1745,-.5994,-1.7578;-3.1312,-.7255,-1.7666;2.351,-1.9124,2.1091;-1.8122,-1.4232,-1.3671;-.9187,-1.4872,2.0098;-1.1125,-.6092,1.6297;-1.3438,.8492,.4784;-1.7031,.4634,-.3485;1.3102,-1.695,-1.7626;.5353,-2.1285,-1.3442;-.8589,3.5519,.0964;.0674,3.4425,-.2172;-1.3371,3.9297,-.6518;-.9114,-2.6922,-.4478;-.9195,-2.3578,.4827;-1.1936,-3.6142,-.4131;1.7281,2.9934,-.7161;2.3954,3.3992,-.149;1.7137,2.0435,-.458; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF220 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:1.3886,.3773,.0783;.4269,.5028,.2437;1.4262,-.3085,-.626;-1.2808,1.8194,.3373;.0338,-1.4422,2.2352;.9778,-1.351,-2.6011;1.8538,-1.123,2.3562;1.8085,-.5829,1.5349;-2.1745,-.5994,-1.7578;-3.1312,-.7255,-1.7666;2.351,-1.9124,2.1091;-1.8122,-1.4232,-1.3671;-.9187,-1.4872,2.0098;-1.1125,-.6092,1.6297;-1.3438,.8492,.4784;-1.7031,.4634,-.3485;1.3102,-1.695,-1.7626;.5353,-2.1285,-1.3442;-.8589,3.5519,.0964;.0674,3.4425,-.2172;-1.3371,3.9297,-.6518;-.9114,-2.6922,-.4478;-.9195,-2.3578,.4827;-1.1936,-3.6142,-.4131;1.7281,2.9934,-.7161;2.3954,3.3992,-.149;1.7137,2.0435,-.458; Optimization 9Agua-solo CONF220 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/CONF220/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 4 4 5 5 6 7 7 9 9 9 12 13 13 15 17 18 19 19 20 22 22 25 25 2 3 8 27 15 17 15 19 7 13 17 8 11 10 12 16 22 14 23 16 18 22 20 21 25 23 24 26 27 0.9838 0.9837 1.7944 1.7803 1.8195 1.7966 0.9824 1.7994 1.8517 0.9798 0.9654 0.9841 0.9651 0.965 0.9811 1.827 1.8074 0.9762 1.7579 0.9806 0.9816 1.7928 0.9841 0.965 1.7912 0.9887 0.9649 0.9651 0.9845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 2 3 3 8 5 5 8 10 10 12 5 5 14 2 2 4 3 3 6 4 4 20 12 12 12 18 18 23 20 20 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 8 27 8 27 27 8 11 11 12 16 16 14 23 23 4 16 16 6 18 18 20 21 21 18 23 24 23 24 24 26 27 27 104.2753 99.2355 96.3015 101.4864 115.457 134.6377 89.7019 110.4098 105.0047 105.0751 109.8053 94.9373 103.9617 102.89 96.1493 96.143 99.9571 106.9101 107.2593 97.0142 104.8182 98.99 111.3852 105.2428 85.8224 103.7188 122.914 111.769 123.6711 106.6719 111.8404 98.9378 105.1762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 1 15 7 1 9 9 17 19 13 1 1 1 15 7 1 9 9 17 19 13 1 2 3 4 5 8 12 16 18 20 23 27 2 3 4 5 8 12 16 18 20 23 27 15 17 19 13 7 22 15 22 25 22 25 15 17 19 13 7 22 15 22 25 22 25 5 5 27 2 13 1 3 2 2 1 4 5 5 27 2 13 1 3 2 2 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.148 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.6544 170.5268 168.1267 169.2823 167.8921 171.7065 171.5209 171.6459 172.1932 169.9697 179.0793 177.3837 182.9247 178.7878 181.9742 176.6312 190.2809 179.4571 180.3919 186.2973 179.678 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 27 27 3 3 8 8 27 27 2 2 8 8 27 27 2 2 3 3 8 8 8 8 11 11 10 10 12 12 10 10 10 16 16 16 5 5 5 14 14 14 2 2 16 16 3 3 3 6 6 6 4 4 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 19 19 19 19 7 7 7 7 7 7 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 25 25 25 25 5 11 5 11 5 11 4 16 4 16 4 16 6 18 6 18 6 18 20 26 20 26 20 26 14 23 14 23 2 4 2 4 18 23 24 18 23 24 12 18 24 12 18 24 20 21 20 21 12 23 24 12 23 24 26 27 26 27 21.9762 131.1408 -83.8711 25.2936 127.0764 -123.759 -125.689 -17.5879 128.924 -122.9749 -8.136 99.9651 71.6478 -35.4558 172.7004 65.5969 -31.9875 -139.0911 8.4273 122.4318 115.9295 -130.0659 -97.712 16.2925 -34.1924 63.3855 -138.5957 -41.0178 168.3717 -92.513 61.9491 161.0644 160.2891 -88.6448 32.026 -89.4257 21.6403 142.3111 -123.8122 -35.4653 105.0358 -18.8223 69.5246 -149.9744 10.5586 119.9928 -89.9519 19.4823 79.2808 -23.3773 -153.1755 -29.1303 -131.7884 98.4134 -120.2607 -10.9993 125.772 -124.9666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00056 0.00086 0.00105 0.00115 0.00141 0.00212 0.00221 0.00268 0.00324 0.00336 0.00375 0.00430 0.00490 0.00539 0.00549 0.00633 0.00684 0.00742 0.00778 0.00831 0.00924 0.00985 0.01017 0.01051 0.01093 0.01168 0.01197 0.01207 0.01250 0.01302 0.01350 0.01427 0.01497 0.01561 0.01642 0.01708 0.01790 0.01831 0.01926 0.01948 0.02004 0.02054 0.02104 0.02168 0.03153 0.03782 0.04307 0.04452 0.04563 0.05326 0.06090 0.06220 0.06352 0.06426 0.06696 0.14614 0.38907 0.41948 0.42885 0.43622 0.44532 0.44967 0.45071 0.46061 0.46227 0.46380 0.46616 0.47267 0.52580 0.52689 0.52696 0.52709 0.52742 0.52838 Angle between quadratic step and forces= 74.80 degrees. 1 2 3 0.00170593 0.00000760 0.00000000 0.00000879 0.00000394 0.00000394 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 1.85919 1.85894 3.39099 3.36425 3.43835 3.39511 1.85651 3.40032 3.49922 1.85156 1.82427 1.85965 1.82375 1.82365 1.85398 3.45254 3.41557 1.84470 3.32196 1.85314 1.85494 3.38796 1.85960 1.82355 3.38482 1.86835 1.82332 1.82384 1.86037 1.81995 1.73199 1.68078 1.77127 2.01510 2.34987 1.56559 1.92701 1.83268 1.83391 1.91646 1.65697 1.81447 1.79577 1.67812 1.67801 1.74458 1.86593 1.87203 1.69322 1.82942 1.72770 1.94404 1.83683 1.49788 1.81024 2.14525 1.95074 2.15847 1.86178 1.95198 1.72679 1.83567 3.21399 2.99593 2.97625 2.93437 2.95453 2.93027 2.99684 2.99360 2.99579 3.00534 2.96653 3.12552 3.09593 3.19264 3.12043 3.17605 3.08280 3.32103 3.13212 3.14843 3.25150 3.13597 0.38356 2.28884 -1.46383 0.44146 2.21790 -2.16000 -2.19369 -0.30697 2.25015 -2.14632 -0.14200 1.74472 1.25049 -0.61882 3.01419 1.14488 -0.55829 -2.42760 0.14708 2.13684 2.02335 -2.27008 -1.70540 0.28436 -0.59677 1.10629 -2.41895 -0.71590 2.93864 -1.61466 1.08122 2.81110 2.79757 -1.54714 0.55896 -1.56077 0.37770 2.48380 -2.16093 -0.61899 1.83322 -0.32851 1.21343 -2.61755 0.18428 2.09427 -1.56996 0.34003 1.38371 -0.40801 -2.67342 -0.50842 -2.30014 1.71764 -2.09894 -0.19197 2.19514 -2.18108 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00174 0.00148 -0.00079 0.00020 0.00003 0.00045 -0.00084 0.00009 -0.00003 0.00013 -0.00001 -0.00001 -0.00015 0.00103 0.00063 0.00001 0.00060 -0.00003 0.00012 -0.00077 0.00000 0.00003 0.00030 -0.00006 0.00000 -0.00000 -0.00013 -0.00011 0.00046 -0.00068 0.00065 -0.00016 -0.00026 0.00003 -0.00061 0.00019 0.00012 -0.00009 -0.00016 -0.00013 0.00011 -0.00034 0.00091 0.00107 -0.00023 0.00248 -0.00019 0.00024 -0.00094 -0.00213 -0.00015 0.00036 0.00140 0.00675 -0.00048 -0.00679 0.00009 0.00131 0.00051 0.00005 -0.00002 -0.00112 -0.00000 0.00019 0.00034 -0.00133 0.00025 0.00110 0.00053 0.00005 -0.00012 0.00023 -0.00011 -0.00021 0.00007 0.00047 0.00015 -0.00025 0.00056 -0.00066 0.00053 0.00005 0.00000 -0.00056 -0.00014 -0.00070 -0.00067 -0.00123 0.00128 0.00139 0.00051 0.00061 0.00085 0.00096 0.00063 0.00009 0.00105 0.00051 0.00158 0.00104 -0.00083 0.00078 -0.00139 0.00022 -0.00067 0.00094 -0.00038 -0.00071 -0.00060 -0.00093 0.00014 0.00166 0.00003 0.00154 0.00129 0.00075 0.00699 0.00096 0.00042 0.00667 -0.00023 0.00048 -0.00953 -0.00045 0.00025 -0.00976 -0.00133 -0.00258 -0.00278 -0.00403 0.00096 -0.00078 0.00725 -0.00186 -0.00360 0.00442 0.00028 0.00106 0.00304 0.00382 0.00003 -0.00002 -0.00174 0.00148 -0.00079 0.00020 0.00003 0.00045 -0.00084 0.00009 -0.00003 0.00013 -0.00001 -0.00001 -0.00015 0.00103 0.00063 0.00001 0.00060 -0.00003 0.00012 -0.00077 0.00000 0.00003 0.00030 -0.00006 0.00000 -0.00000 -0.00013 -0.00011 0.00046 -0.00068 0.00065 -0.00016 -0.00026 0.00003 -0.00061 0.00019 0.00012 -0.00008 -0.00016 -0.00013 0.00011 -0.00034 0.00091 0.00107 -0.00024 0.00248 -0.00019 0.00024 -0.00094 -0.00213 -0.00015 0.00036 0.00140 0.00675 -0.00048 -0.00678 0.00005 0.00131 0.00051 0.00005 -0.00002 -0.00112 -0.00000 0.00019 0.00034 -0.00133 0.00025 0.00110 0.00053 0.00006 -0.00012 0.00023 -0.00011 -0.00021 0.00007 0.00047 0.00015 -0.00025 0.00056 -0.00066 0.00053 0.00005 0.00000 -0.00056 -0.00014 -0.00070 -0.00067 -0.00123 0.00128 0.00139 0.00051 0.00061 0.00085 0.00096 0.00063 0.00009 0.00105 0.00051 0.00159 0.00104 -0.00083 0.00078 -0.00139 0.00022 -0.00067 0.00094 -0.00038 -0.00071 -0.00060 -0.00093 0.00014 0.00166 0.00003 0.00154 0.00129 0.00075 0.00700 0.00096 0.00042 0.00668 -0.00023 0.00048 -0.00954 -0.00045 0.00025 -0.00976 -0.00133 -0.00258 -0.00278 -0.00403 0.00096 -0.00077 0.00723 -0.00186 -0.00359 0.00441 0.00028 0.00106 0.00304 0.00382 1.85922 1.85892 3.38925 3.36573 3.43756 3.39530 1.85655 3.40076 3.49838 1.85165 1.82424 1.85977 1.82374 1.82363 1.85383 3.45357 3.41620 1.84472 3.32256 1.85311 1.85506 3.38719 1.85960 1.82358 3.38512 1.86830 1.82332 1.82384 1.86024 1.81984 1.73245 1.68009 1.77192 2.01495 2.34961 1.56562 1.92641 1.83286 1.83403 1.91638 1.65681 1.81434 1.79588 1.67778 1.67892 1.74565 1.86570 1.87451 1.69302 1.82966 1.72676 1.94191 1.83668 1.49825 1.81163 2.15201 1.95025 2.15168 1.86183 1.95329 1.72730 1.83572 3.21397 2.99481 2.97625 2.93456 2.95487 2.92894 2.99709 2.99470 2.99632 3.00540 2.96641 3.12575 3.09582 3.19243 3.12050 3.17652 3.08294 3.32078 3.13268 3.14777 3.25203 3.13602 0.38356 2.28828 -1.46397 0.44075 2.21723 -2.16124 -2.19241 -0.30558 2.25065 -2.14571 -0.14115 1.74568 1.25112 -0.61873 3.01524 1.14539 -0.55670 -2.42656 0.14625 2.13762 2.02197 -2.26986 -1.70607 0.28530 -0.59715 1.10557 -2.41955 -0.71683 2.93878 -1.61300 1.08124 2.81265 2.79886 -1.54640 0.56596 -1.55981 0.37812 2.49047 -2.16116 -0.61851 1.82368 -0.32897 1.21368 -2.62731 0.18295 2.09169 -1.57274 0.33600 1.38468 -0.40878 -2.66618 -0.51027 -2.30373 1.72205 -2.09867 -0.19092 2.19817 -2.17726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000009 0.012901 0.001706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.309106e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 591.8052187014 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) -0.0247578946 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983838 0.000000 0.983709 1.553355 0.000000 3.045020 2.158308 3.575345 0.000000 3.130258 2.811361 3.377928 3.995931 0.000000 3.214763 3.439835 2.277917 4.877113 4.928414 0.000000 2.767043 3.023599 3.120873 4.749618 1.851710 5.039267 0.000000 1.794433 2.180506 2.211493 4.092460 2.092434 4.287898 0.984082 0.000000 4.125637 3.462383 3.785553 3.322477 4.640106 3.348549 5.781520 5.167752 0.000000 5.004862 4.267349 4.716433 3.785092 5.152227 4.239278 6.481193 5.943104 0.965032 0.000000 3.208289 3.607631 3.302780 5.500432 2.367834 4.938281 0.965088 1.546473 6.095622 6.817966 0.000000 3.946697 3.364218 3.504152 3.701624 4.047799 3.051555 5.233793 4.715592 0.981084 1.544764 5.445689 0.000000 3.539873 2.981588 3.719525 3.723083 0.979805 4.987509 2.817631 2.912131 4.069352 4.442598 3.298728 3.493683 0.000000 3.104131 2.351043 3.409287 2.756134 1.540932 4.776914 3.096871 2.922609 3.550042 3.952665 3.731501 3.183238 0.976174 0.000000 2.801580 1.819496 3.198829 0.982425 3.199108 4.439989 4.200030 3.619903 2.790871 3.273279 4.892539 2.964640 2.825655 1.872355 0.000000 3.122223 2.211166 3.234993 1.577106 3.650168 3.943764 4.741711 4.119833 1.827008 2.337526 5.302848 2.146863 3.159398 2.326499 0.980639 0.000000 2.772990 3.104141 1.796612 4.844973 4.204281 0.965361 4.193729 3.515445 3.652902 4.546061 4.015031 3.159121 4.386610 4.307714 4.305676 3.967218 0.000000 3.005133 3.075225 2.149896 4.659579 3.678978 1.542772 4.054918 3.506968 3.138853 3.948512 3.907494 2.451320 3.711434 3.723951 3.964813 3.566568 0.981593 0.000000 3.889682 3.312410 4.543778 1.799370 5.505635 5.889655 5.858360 5.126460 4.733135 5.189438 6.649267 5.272841 5.390441 4.441828 2.772343 3.232531 5.974205 6.023849 0.000000 3.350811 2.997197 4.010334 2.181624 5.465798 5.430328 5.536910 4.722771 4.871999 5.477534 6.269028 5.341367 5.498458 4.606395 3.033238 3.467911 5.506926 5.703070 0.984059 0.000000 4.536755 3.956954 5.059526 2.331353 6.250701 6.086414 6.690303 5.919446 4.736892 5.112031 7.440079 5.421442 6.049949 5.085002 3.281358 3.498741 6.315070 6.378742 0.964984 1.548833 0.000000 3.871488 3.532276 3.343328 4.594207 3.107125 3.162987 4.239159 3.972063 2.773283 3.245768 4.217667 1.807443 2.737088 2.948749 3.685893 3.254935 2.767452 1.792829 6.267966 6.216489 6.638725 0.000000 3.601675 3.170696 3.306225 4.195317 2.195158 3.758042 3.567354 3.420428 3.112308 3.551833 3.679677 2.256537 1.757906 2.100189 3.234958 3.043772 3.233014 2.346594 5.922672 5.925136 6.402743 0.988690 0.000000 4.779255 4.472912 4.223285 5.485806 3.638345 3.824181 4.812601 4.689923 3.443691 3.732443 4.671365 2.468408 3.235740 3.634487 4.553977 4.109842 3.431292 2.462380 7.191969 7.171089 7.549069 0.964860 1.567105 0.000000 2.755031 2.969381 3.316898 3.397221 5.590624 4.794787 5.138097 4.226502 5.405913 6.208585 5.695295 5.697757 5.874630 5.152677 3.932049 4.278882 4.821938 5.296385 2.768465 1.791168 3.205623 6.274123 6.089552 7.231068 0.000000 3.193271 3.523933 3.861824 4.030689 5.890716 5.530481 5.198103 4.363158 6.281799 7.083275 5.771812 6.514868 6.286500 5.615701 4.569231 5.045396 5.452697 5.953491 3.267092 2.329381 3.803363 6.937478 6.673157 7.882760 0.965135 0.000000 1.780282 2.126461 2.375417 3.106378 4.714386 4.081245 4.238697 3.298270 4.877750 5.731728 4.758686 5.027590 5.048273 4.402560 3.413446 3.766036 3.980065 4.424887 3.033308 2.173791 3.592045 5.414565 5.214435 6.361094 0.984464 1.548589 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:-.5459,-1.1691,.6406;-.5338,-.4445,-.0247;.0846,-.8718,1.3346;-1.6066,1.0354,-1.1724;1.5641,-1.3461,-1.6648;1.0542,.4936,2.8788;1.0169,-2.9097,-.8374;.4382,-2.3846,-.2393;.7758,2.7319,.4039;1.0256,3.5273,-.082;1.7176,-3.2528,-.2693;1.5673,2.1531,.3699;1.7198,-.4305,-1.9769;.8533,.0058,-1.8689;-.6297,.9365,-1.2055;-.2515,1.6556,-.6564;1.4022,-.2659,2.3951;1.9585,.122,1.6854;-3.391,.9473,-.9581;-3.4234,.3339,-.1893;-3.7479,1.7823,-.6317;2.7609,.8027,.2338;2.488,.3309,-.5911;3.7123,.9486,.1674;-3.2276,-.8198,1.1668;-3.682,-1.6542,.9968;-2.27,-1.0213,1.0591; 0.7916470 0.5428985 0.4812511 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.95D-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 -688.324830657021 -688.324830657 1 6.859548474621e+02 -2.810878815976e+03 8.448082454115e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.85D+01 1.55D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.43D+00 1.76D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.49D-02 1.47D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.03D-05 5.74D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.18D-08 1.87D-05. 45 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.38D-11 5.83D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.68D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 453 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.038 -0.795 98.998 0.486 -0.415 95.451 93.906 -1.261 92.554 0.120 -0.157 87.952 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3507.200S Sat Oct 1 20:55:28 2022 -19.13082 -19.12475 -19.12446 -19.12306 -19.12298 -19.12191 -19.11934 -19.11667 -19.11627 -1.02855 -1.02091 -1.01576 -1.01351 -1.01039 -1.00638 -1.00193 -0.99777 -0.98986 -0.54688 -0.53858 -0.53562 -0.53181 -0.53098 -0.52763 -0.52674 -0.52365 -0.51617 -0.43417 -0.42866 -0.41482 -0.41095 -0.40266 -0.39808 -0.38839 -0.38460 -0.37225 -0.33065 -0.32572 -0.32454 -0.32385 -0.32350 -0.32206 -0.31957 -0.31741 -0.31506 0.00436 0.03451 0.04431 0.05402 0.07010 0.07543 0.08744 0.10293 0.10603 0.11584 0.12450 0.13538 0.13887 0.14253 0.14684 0.15394 0.15839 0.16210 0.17047 0.17663 0.18148 0.19137 0.19329 0.19989 0.20239 0.20547 0.21663 0.21957 0.22449 0.23908 0.24087 0.25394 0.25611 0.26228 0.26642 0.26884 0.27204 0.27833 0.28158 0.28280 0.28813 0.29044 0.29732 0.30590 0.33494 0.35592 0.36501 0.39272 0.40782 0.42144 0.43881 0.46515 0.47978 0.49662 0.50659 0.50827 0.52302 0.53046 0.54585 0.55808 0.55896 0.56658 0.58551 0.59533 0.61559 0.61744 0.62940 0.63050 0.65283 0.66471 0.68929 0.70325 0.92062 0.92737 0.95293 0.96469 0.97574 0.97890 0.98541 0.99575 1.00131 1.01319 1.02032 1.03072 1.04459 1.05068 1.06031 1.06647 1.06865 1.07514 1.07943 1.08188 1.09634 1.10194 1.10956 1.12951 1.14004 1.15204 1.18387 1.23050 1.25798 1.26649 1.26848 1.28040 1.28363 1.28861 1.30302 1.31733 1.32207 1.33523 1.34149 1.36043 1.36685 1.38219 1.39330 1.40075 1.40949 1.43151 1.44560 1.45667 1.46439 1.48400 1.50333 1.52368 1.53608 1.56086 1.57344 1.59650 1.60470 1.61558 1.62858 1.65039 1.65462 1.67842 1.69199 1.69949 1.71652 1.75164 1.76989 1.77249 1.79514 1.80157 1.82406 1.85345 2.01898 2.02762 2.03384 2.03842 2.04203 2.05796 2.21231 2.22337 2.25743 2.28341 2.29200 2.32607 2.34366 2.35952 2.41482 2.42112 2.47037 2.53189 2.55524 2.57239 2.58002 2.58658 2.60670 2.63265 2.68846 2.69596 2.71723 2.72631 2.73285 2.76001 2.76647 2.76908 2.78728 2.82916 2.84671 2.86940 3.06416 3.07207 3.07303 3.08392 3.08858 3.09814 3.10636 3.11087 3.12448 3.13219 3.14201 3.15208 3.15686 3.16231 3.17680 3.19128 3.19444 3.21515 3.29103 3.29612 3.31217 3.31682 3.32628 3.33379 3.34067 3.36039 3.36769 3.67753 3.70321 3.70715 3.71287 3.71695 3.73124 3.74693 3.75561 3.79515 3.89156 3.90562 3.91077 3.91781 3.92440 3.92891 3.93640 3.96285 3.97559 4.99298 4.99951 5.00915 5.01583 5.02048 5.02567 5.04175 5.07440 5.20367 5.34133 5.37309 5.38460 5.39746 5.41706 5.43676 5.46407 5.47474 5.52910 5.63300 5.65522 5.66023 5.67330 5.67659 5.68406 5.71281 5.74595 5.78651 49.87258 49.87699 49.88456 49.89987 49.90011 49.92395 49.94232 49.95105 49.98204 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 -0.826871 0.410221 0.443040 0.472089 0.396924 0.304159 -0.723637 0.389426 -0.739901 0.329322 0.312778 0.405067 -0.749450 0.364069 -0.887096 0.415324 -0.707610 0.396666 -0.731016 0.415008 0.313132 -0.755686 0.402568 0.355136 -0.734776 0.317671 0.413444 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 0.026389 -0.021433 -0.005512 0.011543 0.000318 -0.006785 -0.002876 0.002017 -0.003661 -0.00000 1.14195960e+00 1.56957866e+00 1.30109977e+00 1.01037839e+02 -7.95119104e-01 9.89984773e+01 4.85729582e-01 -4.14729492e-01 9.54507535e+01 -6.7193 -0.0009 -0.0005 -0.0005 9.8448 11.7790 24.8630 37.1730 41.9781 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 22.9256 36.8896 41.8931 44.6128 54.1401 64.5008 69.9066 75.1801 92.4838 144.1739 150.2671 163.2970 185.7443 195.7160 211.1465 212.1882 216.9239 219.5132 235.5418 239.7306 250.6568 251.6549 254.4624 260.4817 262.5834 270.4634 276.0681 388.4415 404.2865 411.8354 421.9659 452.9525 463.7599 521.8938 568.5194 579.2674 626.9387 635.0465 688.2130 705.5586 731.4708 746.7291 749.7364 780.9270 806.7981 843.5526 870.3256 906.0963 1601.8067 1606.2046 1607.7392 1617.5412 1619.2317 1625.2829 1629.8230 1659.9915 1660.6182 3305.3119 3352.6735 3377.5752 3399.5651 3420.1494 3444.2019 3460.4401 3475.6831 3488.7021 3508.4303 3513.5398 3603.3448 3826.1497 3828.9605 3830.5999 3830.8129 3831.4952 3835.6246 5.0707 5.7848 5.7206 5.1444 5.0743 6.0233 7.0413 7.3191 6.6376 6.3193 5.2421 1.3453 5.5531 6.1716 4.0025 5.6968 4.6068 4.1960 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3886,.3773,.0783;.4269,.5028,.2437;1.4262,-.3085,-.626;-1.2808,1.8194,.3373;.0338,-1.4422,2.2352;.9778,-1.351,-2.6011;1.8538,-1.123,2.3562;1.8085,-.5829,1.5349;-2.1745,-.5994,-1.7578;-3.1312,-.7255,-1.7666;2.351,-1.9124,2.1091;-1.8122,-1.4232,-1.3671;-.9187,-1.4872,2.0098;-1.1125,-.6092,1.6297;-1.3438,.8492,.4784;-1.7031,.4634,-.3485;1.3102,-1.695,-1.7626;.5353,-2.1285,-1.3442;-.8589,3.5519,.0964;.0674,3.4425,-.2172;-1.3371,3.9297,-.6518;-.9114,-2.6922,-.4478;-.9195,-2.3578,.4827;-1.1936,-3.6142,-.4131;1.7281,2.9934,-.7161;2.3954,3.3992,-.149;1.7137,2.0435,-.458; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3886,.3773,.0783;.4269,.5028,.2437;1.4262,-.3085,-.626;-1.2808,1.8194,.3373;.0338,-1.4422,2.2352;.9778,-1.351,-2.6011;1.8538,-1.123,2.3562;1.8085,-.5829,1.5349;-2.1745,-.5994,-1.7578;-3.1312,-.7255,-1.7666;2.351,-1.9124,2.1091;-1.8122,-1.4232,-1.3671;-.9187,-1.4872,2.0098;-1.1125,-.6092,1.6297;-1.3438,.8492,.4784;-1.7031,.4634,-.3485;1.3102,-1.695,-1.7626;.5353,-2.1285,-1.3442;-.8589,3.5519,.0964;.0674,3.4425,-.2172;-1.3371,3.9297,-.6518;-.9114,-2.6922,-.4478;-.9195,-2.3578,.4827;-1.1936,-3.6142,-.4131;1.7281,2.9934,-.7161;2.3954,3.3992,-.149;1.7137,2.0435,-.458; 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 CONF220 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 45 591.8052187014 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) -0.0247578946 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983838 0.000000 0.983709 1.553355 0.000000 3.045020 2.158308 3.575345 0.000000 3.130258 2.811361 3.377928 3.995931 0.000000 3.214763 3.439835 2.277917 4.877113 4.928414 0.000000 2.767043 3.023599 3.120873 4.749618 1.851710 5.039267 0.000000 1.794433 2.180506 2.211493 4.092460 2.092434 4.287898 0.984082 0.000000 4.125637 3.462383 3.785553 3.322477 4.640106 3.348549 5.781520 5.167752 0.000000 5.004862 4.267349 4.716433 3.785092 5.152227 4.239278 6.481193 5.943104 0.965032 0.000000 3.208289 3.607631 3.302780 5.500432 2.367834 4.938281 0.965088 1.546473 6.095622 6.817966 0.000000 3.946697 3.364218 3.504152 3.701624 4.047799 3.051555 5.233793 4.715592 0.981084 1.544764 5.445689 0.000000 3.539873 2.981588 3.719525 3.723083 0.979805 4.987509 2.817631 2.912131 4.069352 4.442598 3.298728 3.493683 0.000000 3.104131 2.351043 3.409287 2.756134 1.540932 4.776914 3.096871 2.922609 3.550042 3.952665 3.731501 3.183238 0.976174 0.000000 2.801580 1.819496 3.198829 0.982425 3.199108 4.439989 4.200030 3.619903 2.790871 3.273279 4.892539 2.964640 2.825655 1.872355 0.000000 3.122223 2.211166 3.234993 1.577106 3.650168 3.943764 4.741711 4.119833 1.827008 2.337526 5.302848 2.146863 3.159398 2.326499 0.980639 0.000000 2.772990 3.104141 1.796612 4.844973 4.204281 0.965361 4.193729 3.515445 3.652902 4.546061 4.015031 3.159121 4.386610 4.307714 4.305676 3.967218 0.000000 3.005133 3.075225 2.149896 4.659579 3.678978 1.542772 4.054918 3.506968 3.138853 3.948512 3.907494 2.451320 3.711434 3.723951 3.964813 3.566568 0.981593 0.000000 3.889682 3.312410 4.543778 1.799370 5.505635 5.889655 5.858360 5.126460 4.733135 5.189438 6.649267 5.272841 5.390441 4.441828 2.772343 3.232531 5.974205 6.023849 0.000000 3.350811 2.997197 4.010334 2.181624 5.465798 5.430328 5.536910 4.722771 4.871999 5.477534 6.269028 5.341367 5.498458 4.606395 3.033238 3.467911 5.506926 5.703070 0.984059 0.000000 4.536755 3.956954 5.059526 2.331353 6.250701 6.086414 6.690303 5.919446 4.736892 5.112031 7.440079 5.421442 6.049949 5.085002 3.281358 3.498741 6.315070 6.378742 0.964984 1.548833 0.000000 3.871488 3.532276 3.343328 4.594207 3.107125 3.162987 4.239159 3.972063 2.773283 3.245768 4.217667 1.807443 2.737088 2.948749 3.685893 3.254935 2.767452 1.792829 6.267966 6.216489 6.638725 0.000000 3.601675 3.170696 3.306225 4.195317 2.195158 3.758042 3.567354 3.420428 3.112308 3.551833 3.679677 2.256537 1.757906 2.100189 3.234958 3.043772 3.233014 2.346594 5.922672 5.925136 6.402743 0.988690 0.000000 4.779255 4.472912 4.223285 5.485806 3.638345 3.824181 4.812601 4.689923 3.443691 3.732443 4.671365 2.468408 3.235740 3.634487 4.553977 4.109842 3.431292 2.462380 7.191969 7.171089 7.549069 0.964860 1.567105 0.000000 2.755031 2.969381 3.316898 3.397221 5.590624 4.794787 5.138097 4.226502 5.405913 6.208585 5.695295 5.697757 5.874630 5.152677 3.932049 4.278882 4.821938 5.296385 2.768465 1.791168 3.205623 6.274123 6.089552 7.231068 0.000000 3.193271 3.523933 3.861824 4.030689 5.890716 5.530481 5.198103 4.363158 6.281799 7.083275 5.771812 6.514868 6.286500 5.615701 4.569231 5.045396 5.452697 5.953491 3.267092 2.329381 3.803363 6.937478 6.673157 7.882760 0.965135 0.000000 1.780282 2.126461 2.375417 3.106378 4.714386 4.081245 4.238697 3.298270 4.877750 5.731728 4.758686 5.027590 5.048273 4.402560 3.413446 3.766036 3.980065 4.424887 3.033308 2.173791 3.592045 5.414565 5.214435 6.361094 0.984464 1.548589 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:-.5459,-1.1691,.6406;-.5338,-.4445,-.0247;.0846,-.8718,1.3346;-1.6066,1.0354,-1.1724;1.5641,-1.3461,-1.6648;1.0542,.4936,2.8788;1.0169,-2.9097,-.8374;.4382,-2.3846,-.2393;.7758,2.7319,.4039;1.0256,3.5273,-.082;1.7176,-3.2528,-.2693;1.5673,2.1531,.3699;1.7198,-.4305,-1.9769;.8533,.0058,-1.8689;-.6297,.9365,-1.2055;-.2515,1.6556,-.6564;1.4022,-.2659,2.3951;1.9585,.122,1.6854;-3.391,.9473,-.9581;-3.4234,.3339,-.1893;-3.7479,1.7823,-.6317;2.7609,.8027,.2338;2.488,.3309,-.5911;3.7123,.9486,.1674;-3.2276,-.8198,1.1668;-3.682,-1.6542,.9968;-2.27,-1.0213,1.0591; 0.7916470 0.5428985 0.4812511 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.95D-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 -688.324830657031 -688.324830657 1 6.859548444198e+02 -2.810878814828e+03 8.448082473061e+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. PT62.300S Sat Oct 1 20:55:37 2022 -19.13082 -19.12475 -19.12446 -19.12306 -19.12298 -19.12191 -19.11934 -19.11667 -19.11627 -1.02855 -1.02091 -1.01576 -1.01351 -1.01039 -1.00638 -1.00193 -0.99777 -0.98986 -0.54688 -0.53858 -0.53562 -0.53181 -0.53098 -0.52763 -0.52674 -0.52365 -0.51617 -0.43417 -0.42866 -0.41482 -0.41095 -0.40266 -0.39808 -0.38839 -0.38460 -0.37225 -0.33065 -0.32572 -0.32454 -0.32385 -0.32350 -0.32206 -0.31957 -0.31741 -0.31506 0.00436 0.03451 0.04431 0.05402 0.07010 0.07543 0.08744 0.10293 0.10603 0.11584 0.12450 0.13538 0.13887 0.14253 0.14684 0.15394 0.15839 0.16210 0.17047 0.17663 0.18148 0.19137 0.19329 0.19989 0.20239 0.20547 0.21663 0.21957 0.22449 0.23908 0.24087 0.25394 0.25611 0.26228 0.26642 0.26884 0.27204 0.27833 0.28158 0.28280 0.28813 0.29044 0.29732 0.30590 0.33494 0.35592 0.36501 0.39272 0.40782 0.42144 0.43881 0.46515 0.47978 0.49662 0.50659 0.50827 0.52302 0.53046 0.54585 0.55808 0.55896 0.56658 0.58551 0.59533 0.61559 0.61744 0.62940 0.63050 0.65283 0.66471 0.68929 0.70325 0.92062 0.92737 0.95293 0.96469 0.97574 0.97890 0.98541 0.99575 1.00131 1.01319 1.02032 1.03072 1.04459 1.05068 1.06031 1.06647 1.06865 1.07514 1.07943 1.08188 1.09634 1.10194 1.10956 1.12951 1.14004 1.15204 1.18387 1.23050 1.25798 1.26649 1.26848 1.28040 1.28363 1.28861 1.30302 1.31733 1.32207 1.33523 1.34149 1.36043 1.36685 1.38219 1.39330 1.40075 1.40949 1.43151 1.44560 1.45667 1.46439 1.48400 1.50333 1.52368 1.53608 1.56086 1.57344 1.59650 1.60470 1.61558 1.62858 1.65039 1.65462 1.67842 1.69199 1.69949 1.71652 1.75164 1.76989 1.77249 1.79514 1.80157 1.82406 1.85345 2.01898 2.02762 2.03384 2.03842 2.04203 2.05796 2.21231 2.22337 2.25743 2.28341 2.29200 2.32607 2.34366 2.35952 2.41482 2.42112 2.47037 2.53189 2.55524 2.57239 2.58002 2.58658 2.60670 2.63265 2.68846 2.69596 2.71723 2.72631 2.73285 2.76001 2.76647 2.76908 2.78728 2.82916 2.84671 2.86940 3.06416 3.07207 3.07303 3.08392 3.08858 3.09814 3.10636 3.11087 3.12448 3.13219 3.14201 3.15208 3.15686 3.16231 3.17680 3.19128 3.19444 3.21515 3.29103 3.29612 3.31217 3.31682 3.32628 3.33379 3.34067 3.36039 3.36769 3.67753 3.70321 3.70715 3.71287 3.71695 3.73124 3.74693 3.75561 3.79515 3.89156 3.90562 3.91077 3.91781 3.92440 3.92891 3.93640 3.96285 3.97559 4.99298 4.99951 5.00915 5.01583 5.02048 5.02567 5.04175 5.07440 5.20367 5.34133 5.37309 5.38460 5.39746 5.41706 5.43676 5.46407 5.47474 5.52910 5.63300 5.65522 5.66023 5.67330 5.67659 5.68406 5.71281 5.74595 5.78651 49.87258 49.87699 49.88456 49.89987 49.90011 49.92395 49.94232 49.95105 49.98204 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 -0.826871 0.410221 0.443040 0.472090 0.396924 0.304159 -0.723637 0.389426 -0.739901 0.329322 0.312778 0.405067 -0.749450 0.364069 -0.887096 0.415324 -0.707610 0.396666 -0.731016 0.415008 0.313132 -0.755686 0.402568 0.355136 -0.734776 0.317671 0.413444 -0.00000 2.9026 3.9895 3.3071 5.9395 -47.1152 -51.4812 -80.0045 5.6549 1.3220 -4.4759 12.4185 8.0524 -20.4708 5.6549 1.3220 -4.4759 46.2948 47.3786 28.2341 0.1449 11.1621 13.7331 -3.4332 17.5215 6.1026 -0.0511 -1273.7799 -797.4401 -731.5843 62.2790 -23.2130 6.2712 -119.7825 26.5498 34.0687 -230.3986 -502.1737 -298.8597 -6.3108 -3.6713 36.3394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF220 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3248307 RMSD=1.012e-09 Dipole=-0.7711621,-1.1675261,-1.8715503 Quadrupole=3.7929271,8.5040676,-12.2969947,4.2597247,8.274615,0.7081535 PG=C01 [X(H18O9)] 0 1.388615735 0.3773190396 0.07826516 0 0.4269313308 0.5028032898 0.2436579564 0 1.4261659314 -0.3084783539 -0.6259763774 0 -1.2807556729 1.8193612436 0.3373336379 0 0.033781118 -1.4421556158 2.2352190819 0 0.9777674137 -1.3509702936 -2.6010855793 0 1.8537681118 -1.1230408576 2.3562199372 0 1.8084588841 -0.5829072238 1.5348669252 0 -2.174501655 -0.5994475076 -1.757763668 0 -3.1312290367 -0.7254676293 -1.7665942047 0 2.3510247596 -1.9123759066 2.1090743796 0 -1.8122167807 -1.4232482579 -1.3670877549 0 -0.9186761997 -1.4871660749 2.009792783 0 -1.1124929822 -0.609172785 1.629689443 0 -1.343802332 0.8491628292 0.4784001672 0 -1.7031030582 0.4634454307 -0.3485083694 0 1.3102431253 -1.6949940887 -1.7626169229 0 0.5353360302 -2.128543916 -1.3441933628 0 -0.8588902973 3.5519081864 0.0964150625 0 0.067406143 3.4424500652 -0.217216861 0 -1.3370860005 3.929749479 -0.6517549964 0 -0.9113728843 -2.692170821 -0.4477585956 0 -0.9195013861 -2.3578457185 0.4826545396 0 -1.1935935797 -3.6141805325 -0.4130654429 0 1.7280693548 2.993422662 -0.716071176 0 2.3953870898 3.3991929686 -0.1490405042 0 1.7136949844 2.0434844701 -0.4580382398 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3886,.3773,.0783;.4269,.5028,.2437;1.4262,-.3085,-.626;-1.2808,1.8194,.3373;.0338,-1.4422,2.2352;.9778,-1.351,-2.6011;1.8538,-1.123,2.3562;1.8085,-.5829,1.5349;-2.1745,-.5994,-1.7578;-3.1312,-.7255,-1.7666;2.351,-1.9124,2.1091;-1.8122,-1.4232,-1.3671;-.9187,-1.4872,2.0098;-1.1125,-.6092,1.6297;-1.3438,.8492,.4784;-1.7031,.4634,-.3485;1.3102,-1.695,-1.7626;.5353,-2.1285,-1.3442;-.8589,3.5519,.0964;.0674,3.4425,-.2172;-1.3371,3.9297,-.6518;-.9114,-2.6922,-.4478;-.9195,-2.3578,.4827;-1.1936,-3.6142,-.4131;1.7281,2.9934,-.7161;2.3954,3.3992,-.149;1.7137,2.0435,-.458; 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 CONF220 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 45 591.8052187014 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) -0.0247578946 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983838 0.000000 0.983709 1.553355 0.000000 3.045020 2.158308 3.575345 0.000000 3.130258 2.811361 3.377928 3.995931 0.000000 3.214763 3.439835 2.277917 4.877113 4.928414 0.000000 2.767043 3.023599 3.120873 4.749618 1.851710 5.039267 0.000000 1.794433 2.180506 2.211493 4.092460 2.092434 4.287898 0.984082 0.000000 4.125637 3.462383 3.785553 3.322477 4.640106 3.348549 5.781520 5.167752 0.000000 5.004862 4.267349 4.716433 3.785092 5.152227 4.239278 6.481193 5.943104 0.965032 0.000000 3.208289 3.607631 3.302780 5.500432 2.367834 4.938281 0.965088 1.546473 6.095622 6.817966 0.000000 3.946697 3.364218 3.504152 3.701624 4.047799 3.051555 5.233793 4.715592 0.981084 1.544764 5.445689 0.000000 3.539873 2.981588 3.719525 3.723083 0.979805 4.987509 2.817631 2.912131 4.069352 4.442598 3.298728 3.493683 0.000000 3.104131 2.351043 3.409287 2.756134 1.540932 4.776914 3.096871 2.922609 3.550042 3.952665 3.731501 3.183238 0.976174 0.000000 2.801580 1.819496 3.198829 0.982425 3.199108 4.439989 4.200030 3.619903 2.790871 3.273279 4.892539 2.964640 2.825655 1.872355 0.000000 3.122223 2.211166 3.234993 1.577106 3.650168 3.943764 4.741711 4.119833 1.827008 2.337526 5.302848 2.146863 3.159398 2.326499 0.980639 0.000000 2.772990 3.104141 1.796612 4.844973 4.204281 0.965361 4.193729 3.515445 3.652902 4.546061 4.015031 3.159121 4.386610 4.307714 4.305676 3.967218 0.000000 3.005133 3.075225 2.149896 4.659579 3.678978 1.542772 4.054918 3.506968 3.138853 3.948512 3.907494 2.451320 3.711434 3.723951 3.964813 3.566568 0.981593 0.000000 3.889682 3.312410 4.543778 1.799370 5.505635 5.889655 5.858360 5.126460 4.733135 5.189438 6.649267 5.272841 5.390441 4.441828 2.772343 3.232531 5.974205 6.023849 0.000000 3.350811 2.997197 4.010334 2.181624 5.465798 5.430328 5.536910 4.722771 4.871999 5.477534 6.269028 5.341367 5.498458 4.606395 3.033238 3.467911 5.506926 5.703070 0.984059 0.000000 4.536755 3.956954 5.059526 2.331353 6.250701 6.086414 6.690303 5.919446 4.736892 5.112031 7.440079 5.421442 6.049949 5.085002 3.281358 3.498741 6.315070 6.378742 0.964984 1.548833 0.000000 3.871488 3.532276 3.343328 4.594207 3.107125 3.162987 4.239159 3.972063 2.773283 3.245768 4.217667 1.807443 2.737088 2.948749 3.685893 3.254935 2.767452 1.792829 6.267966 6.216489 6.638725 0.000000 3.601675 3.170696 3.306225 4.195317 2.195158 3.758042 3.567354 3.420428 3.112308 3.551833 3.679677 2.256537 1.757906 2.100189 3.234958 3.043772 3.233014 2.346594 5.922672 5.925136 6.402743 0.988690 0.000000 4.779255 4.472912 4.223285 5.485806 3.638345 3.824181 4.812601 4.689923 3.443691 3.732443 4.671365 2.468408 3.235740 3.634487 4.553977 4.109842 3.431292 2.462380 7.191969 7.171089 7.549069 0.964860 1.567105 0.000000 2.755031 2.969381 3.316898 3.397221 5.590624 4.794787 5.138097 4.226502 5.405913 6.208585 5.695295 5.697757 5.874630 5.152677 3.932049 4.278882 4.821938 5.296385 2.768465 1.791168 3.205623 6.274123 6.089552 7.231068 0.000000 3.193271 3.523933 3.861824 4.030689 5.890716 5.530481 5.198103 4.363158 6.281799 7.083275 5.771812 6.514868 6.286500 5.615701 4.569231 5.045396 5.452697 5.953491 3.267092 2.329381 3.803363 6.937478 6.673157 7.882760 0.965135 0.000000 1.780282 2.126461 2.375417 3.106378 4.714386 4.081245 4.238697 3.298270 4.877750 5.731728 4.758686 5.027590 5.048273 4.402560 3.413446 3.766036 3.980065 4.424887 3.033308 2.173791 3.592045 5.414565 5.214435 6.361094 0.984464 1.548589 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:-.5459,-1.1691,.6406;-.5338,-.4445,-.0247;.0846,-.8718,1.3346;-1.6066,1.0354,-1.1724;1.5641,-1.3461,-1.6648;1.0542,.4936,2.8788;1.0169,-2.9097,-.8374;.4382,-2.3846,-.2393;.7758,2.7319,.4039;1.0256,3.5273,-.082;1.7176,-3.2528,-.2693;1.5673,2.1531,.3699;1.7198,-.4305,-1.9769;.8533,.0058,-1.8689;-.6297,.9365,-1.2055;-.2515,1.6556,-.6564;1.4022,-.2659,2.3951;1.9585,.122,1.6854;-3.391,.9473,-.9581;-3.4234,.3339,-.1893;-3.7479,1.7823,-.6317;2.7609,.8027,.2338;2.488,.3309,-.5911;3.7123,.9486,.1674;-3.2276,-.8198,1.1668;-3.682,-1.6542,.9968;-2.27,-1.0213,1.0591; 0.7916470 0.5428985 0.4812511 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.95D-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 -688.324830657031 -688.324830657 1 6.859548444198e+02 -2.810878814828e+03 8.448082473061e+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 7.8182 158.58 0.0253 0.000 44 46 0.14715 45 46 0.67224 -688.037517185 2 Singlet-A 7.8961 157.02 0.0434 0.000 43 46 -0.16727 44 46 0.64426 44 48 -0.10475 45 46 -0.13453 3 Singlet-A 7.9523 155.91 0.0770 0.000 40 46 -0.18705 42 46 0.29906 43 46 0.55517 44 46 0.13702 4 Singlet-A 7.9689 155.58 0.0229 0.000 39 46 0.15378 41 46 -0.34969 42 46 0.50220 43 46 -0.23714 5 Singlet-A 8.0299 154.40 0.0939 0.000 39 46 0.19112 40 46 -0.20205 41 46 0.51964 42 46 0.20074 43 46 -0.23985 6 Singlet-A 8.0761 153.52 0.0200 0.000 38 46 -0.16861 39 46 0.12781 40 46 0.57452 40 47 -0.17876 41 46 0.19369 43 47 -0.11350 7 Singlet-A 8.1027 153.02 0.1162 0.000 38 46 0.53042 39 46 0.37171 43 47 -0.10098 8 Singlet-A 8.1130 152.82 0.1128 0.000 38 46 -0.37451 39 46 0.44553 39 47 -0.12307 40 46 -0.12188 41 46 -0.12850 42 46 -0.23818 42 47 0.12134 9 Singlet-A 8.1877 151.43 0.1274 0.000 37 46 0.65871 37 47 0.16636 39 46 -0.12780 10 Singlet-A 8.7368 141.91 0.0127 0.000 43 46 0.12711 43 47 0.27979 44 47 0.31493 45 47 0.46181 11 Singlet-A 8.8352 140.33 0.0107 0.000 39 47 -0.16622 40 46 -0.16488 40 47 -0.31638 43 47 -0.29713 44 48 0.10618 45 47 0.42964 12 Singlet-A 8.8570 139.98 0.0512 0.000 39 46 -0.11856 39 47 -0.21380 40 46 0.11053 40 47 0.22628 41 46 0.10258 41 47 0.19174 42 46 0.11136 42 47 0.28365 43 47 0.14743 44 47 -0.27153 44 48 0.14588 45 47 0.12416 45 48 -0.18786 13 Singlet-A 8.8727 139.74 0.0228 0.000 38 46 -0.11766 38 48 -0.12240 39 46 -0.10850 39 47 -0.21448 41 47 0.12361 42 47 0.30315 43 47 -0.15649 44 47 0.28611 44 48 -0.23014 45 48 0.26026 14 Singlet-A 8.9267 138.89 0.0190 0.000 38 47 -0.24942 40 47 0.12579 43 47 -0.27534 44 47 0.36605 44 48 0.28948 45 47 -0.12206 45 48 -0.22530 15 Singlet-A 8.9844 138.00 0.0007 0.000 40 47 0.34881 40 48 0.13826 41 46 0.11883 41 47 -0.30218 41 48 -0.24553 42 47 -0.10566 43 47 -0.19853 43 48 -0.11431 44 47 -0.14256 44 48 -0.16071 16 Singlet-A 9.0037 137.70 0.0107 0.000 38 47 -0.13579 39 47 0.34396 40 47 0.22822 41 47 0.27783 43 47 -0.27111 44 47 -0.15397 45 47 0.17346 45 48 0.19218 17 Singlet-A 9.0185 137.48 0.0006 0.000 39 47 0.32822 41 47 -0.29038 42 46 -0.12498 42 47 0.43677 42 49 -0.15193 18 Singlet-A 9.0350 137.23 0.0245 0.000 39 47 -0.13918 43 47 0.11225 43 48 -0.22732 44 48 0.33443 45 48 0.49679 19 Singlet-A 9.1165 136.00 0.0182 0.000 37 46 0.13924 37 47 -0.23462 38 47 0.11876 40 47 0.18578 40 48 -0.18440 41 47 -0.24751 41 48 0.21161 41 50 -0.10956 43 48 0.35643 44 48 0.10781 20 Singlet-A 9.1433 135.60 0.0044 0.000 38 47 0.39007 38 48 -0.10845 39 48 -0.18431 41 47 0.13299 41 48 -0.27172 43 48 0.19181 44 47 0.10319 44 48 0.28652 PT2707.400S Sat Oct 1 21:01:19 2022 -19.13082 -19.12475 -19.12446 -19.12306 -19.12298 -19.12191 -19.11934 -19.11667 -19.11627 -1.02855 -1.02091 -1.01576 -1.01351 -1.01039 -1.00638 -1.00193 -0.99777 -0.98986 -0.54688 -0.53858 -0.53562 -0.53181 -0.53098 -0.52763 -0.52674 -0.52365 -0.51617 -0.43417 -0.42866 -0.41482 -0.41095 -0.40266 -0.39808 -0.38839 -0.38460 -0.37225 -0.33065 -0.32572 -0.32454 -0.32385 -0.32350 -0.32206 -0.31957 -0.31741 -0.31506 0.00436 0.03451 0.04431 0.05402 0.07010 0.07543 0.08744 0.10293 0.10603 0.11584 0.12450 0.13538 0.13887 0.14253 0.14684 0.15394 0.15839 0.16210 0.17047 0.17663 0.18148 0.19137 0.19329 0.19989 0.20239 0.20547 0.21663 0.21957 0.22449 0.23908 0.24087 0.25394 0.25611 0.26228 0.26642 0.26884 0.27204 0.27833 0.28158 0.28280 0.28813 0.29044 0.29732 0.30590 0.33494 0.35592 0.36501 0.39272 0.40782 0.42144 0.43881 0.46515 0.47978 0.49662 0.50659 0.50827 0.52302 0.53046 0.54585 0.55808 0.55896 0.56658 0.58551 0.59533 0.61559 0.61744 0.62940 0.63050 0.65283 0.66471 0.68929 0.70325 0.92062 0.92737 0.95293 0.96469 0.97574 0.97890 0.98541 0.99575 1.00131 1.01319 1.02032 1.03072 1.04459 1.05068 1.06031 1.06647 1.06865 1.07514 1.07943 1.08188 1.09634 1.10194 1.10956 1.12951 1.14004 1.15204 1.18387 1.23050 1.25798 1.26649 1.26848 1.28040 1.28363 1.28861 1.30302 1.31733 1.32207 1.33523 1.34149 1.36043 1.36685 1.38219 1.39330 1.40075 1.40949 1.43151 1.44560 1.45667 1.46439 1.48400 1.50333 1.52368 1.53608 1.56086 1.57344 1.59650 1.60470 1.61558 1.62858 1.65039 1.65462 1.67842 1.69199 1.69949 1.71652 1.75164 1.76989 1.77249 1.79514 1.80157 1.82406 1.85345 2.01898 2.02762 2.03384 2.03842 2.04203 2.05796 2.21231 2.22337 2.25743 2.28341 2.29200 2.32607 2.34366 2.35952 2.41482 2.42112 2.47037 2.53189 2.55524 2.57239 2.58002 2.58658 2.60670 2.63265 2.68846 2.69596 2.71723 2.72631 2.73285 2.76001 2.76647 2.76908 2.78728 2.82916 2.84671 2.86940 3.06416 3.07207 3.07303 3.08392 3.08858 3.09814 3.10636 3.11087 3.12448 3.13219 3.14201 3.15208 3.15686 3.16231 3.17680 3.19128 3.19444 3.21515 3.29103 3.29612 3.31217 3.31682 3.32628 3.33379 3.34067 3.36039 3.36769 3.67753 3.70321 3.70715 3.71287 3.71695 3.73124 3.74693 3.75561 3.79515 3.89156 3.90562 3.91077 3.91781 3.92440 3.92891 3.93640 3.96285 3.97559 4.99298 4.99951 5.00915 5.01583 5.02048 5.02567 5.04175 5.07440 5.20367 5.34133 5.37309 5.38460 5.39746 5.41706 5.43676 5.46407 5.47474 5.52910 5.63300 5.65522 5.66023 5.67330 5.67659 5.68406 5.71281 5.74595 5.78651 49.87258 49.87699 49.88456 49.89987 49.90011 49.92395 49.94232 49.95105 49.98204 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 -0.826871 0.410221 0.443040 0.472090 0.396924 0.304159 -0.723637 0.389426 -0.739901 0.329322 0.312778 0.405067 -0.749450 0.364069 -0.887096 0.415324 -0.707610 0.396666 -0.731016 0.415008 0.313132 -0.755686 0.402568 0.355136 -0.734776 0.317671 0.413444 -0.00000 2.9026 3.9895 3.3071 5.9395 -47.1152 -51.4812 -80.0045 5.6549 1.3220 -4.4759 12.4185 8.0524 -20.4708 5.6549 1.3220 -4.4759 46.2948 47.3786 28.2341 0.1449 11.1621 13.7331 -3.4332 17.5215 6.1026 -0.0511 -1273.7799 -797.4401 -731.5843 62.2790 -23.2130 6.2712 -119.7825 26.5498 34.0687 -230.3986 -502.1737 -298.8597 -6.3108 -3.6713 36.3394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF220 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3248307 RMSD=1.012e-09 PG=C01 [X(H18O9)] 0 1.388615735 0.3773190396 0.07826516 0 0.4269313308 0.5028032898 0.2436579564 0 1.4261659314 -0.3084783539 -0.6259763774 0 -1.2807556729 1.8193612436 0.3373336379 0 0.033781118 -1.4421556158 2.2352190819 0 0.9777674137 -1.3509702936 -2.6010855793 0 1.8537681118 -1.1230408576 2.3562199372 0 1.8084588841 -0.5829072238 1.5348669252 0 -2.174501655 -0.5994475076 -1.757763668 0 -3.1312290367 -0.7254676293 -1.7665942047 0 2.3510247596 -1.9123759066 2.1090743796 0 -1.8122167807 -1.4232482579 -1.3670877549 0 -0.9186761997 -1.4871660749 2.009792783 0 -1.1124929822 -0.609172785 1.629689443 0 -1.343802332 0.8491628292 0.4784001672 0 -1.7031030582 0.4634454307 -0.3485083694 0 1.3102431253 -1.6949940887 -1.7626169229 0 0.5353360302 -2.128543916 -1.3441933628 0 -0.8588902973 3.5519081864 0.0964150625 0 0.067406143 3.4424500652 -0.217216861 0 -1.3370860005 3.929749479 -0.6517549964 0 -0.9113728843 -2.692170821 -0.4477585956 0 -0.9195013861 -2.3578457185 0.4826545396 0 -1.1935935797 -3.6141805325 -0.4130654429 0 1.7280693548 2.993422662 -0.716071176 0 2.3953870898 3.3991929686 -0.1490405042 0 1.7136949844 2.0434844701 -0.4580382398 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3886,.3773,.0783;.4269,.5028,.2437;1.4262,-.3085,-.626;-1.2808,1.8194,.3373;.0338,-1.4422,2.2352;.9778,-1.351,-2.6011;1.8538,-1.123,2.3562;1.8085,-.5829,1.5349;-2.1745,-.5994,-1.7578;-3.1312,-.7255,-1.7666;2.351,-1.9124,2.1091;-1.8122,-1.4232,-1.3671;-.9187,-1.4872,2.0098;-1.1125,-.6092,1.6297;-1.3438,.8492,.4784;-1.7031,.4634,-.3485;1.3102,-1.695,-1.7626;.5353,-2.1285,-1.3442;-.8589,3.5519,.0964;.0674,3.4425,-.2172;-1.3371,3.9297,-.6518;-.9114,-2.6922,-.4478;-.9195,-2.3578,.4827;-1.1936,-3.6142,-.4131;1.7281,2.9934,-.7161;2.3954,3.3992,-.149;1.7137,2.0435,-.458; 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 CONF220 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 45 591.8052187014 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) -0.0247578946 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983838 0.000000 0.983709 1.553355 0.000000 3.045020 2.158308 3.575345 0.000000 3.130258 2.811361 3.377928 3.995931 0.000000 3.214763 3.439835 2.277917 4.877113 4.928414 0.000000 2.767043 3.023599 3.120873 4.749618 1.851710 5.039267 0.000000 1.794433 2.180506 2.211493 4.092460 2.092434 4.287898 0.984082 0.000000 4.125637 3.462383 3.785553 3.322477 4.640106 3.348549 5.781520 5.167752 0.000000 5.004862 4.267349 4.716433 3.785092 5.152227 4.239278 6.481193 5.943104 0.965032 0.000000 3.208289 3.607631 3.302780 5.500432 2.367834 4.938281 0.965088 1.546473 6.095622 6.817966 0.000000 3.946697 3.364218 3.504152 3.701624 4.047799 3.051555 5.233793 4.715592 0.981084 1.544764 5.445689 0.000000 3.539873 2.981588 3.719525 3.723083 0.979805 4.987509 2.817631 2.912131 4.069352 4.442598 3.298728 3.493683 0.000000 3.104131 2.351043 3.409287 2.756134 1.540932 4.776914 3.096871 2.922609 3.550042 3.952665 3.731501 3.183238 0.976174 0.000000 2.801580 1.819496 3.198829 0.982425 3.199108 4.439989 4.200030 3.619903 2.790871 3.273279 4.892539 2.964640 2.825655 1.872355 0.000000 3.122223 2.211166 3.234993 1.577106 3.650168 3.943764 4.741711 4.119833 1.827008 2.337526 5.302848 2.146863 3.159398 2.326499 0.980639 0.000000 2.772990 3.104141 1.796612 4.844973 4.204281 0.965361 4.193729 3.515445 3.652902 4.546061 4.015031 3.159121 4.386610 4.307714 4.305676 3.967218 0.000000 3.005133 3.075225 2.149896 4.659579 3.678978 1.542772 4.054918 3.506968 3.138853 3.948512 3.907494 2.451320 3.711434 3.723951 3.964813 3.566568 0.981593 0.000000 3.889682 3.312410 4.543778 1.799370 5.505635 5.889655 5.858360 5.126460 4.733135 5.189438 6.649267 5.272841 5.390441 4.441828 2.772343 3.232531 5.974205 6.023849 0.000000 3.350811 2.997197 4.010334 2.181624 5.465798 5.430328 5.536910 4.722771 4.871999 5.477534 6.269028 5.341367 5.498458 4.606395 3.033238 3.467911 5.506926 5.703070 0.984059 0.000000 4.536755 3.956954 5.059526 2.331353 6.250701 6.086414 6.690303 5.919446 4.736892 5.112031 7.440079 5.421442 6.049949 5.085002 3.281358 3.498741 6.315070 6.378742 0.964984 1.548833 0.000000 3.871488 3.532276 3.343328 4.594207 3.107125 3.162987 4.239159 3.972063 2.773283 3.245768 4.217667 1.807443 2.737088 2.948749 3.685893 3.254935 2.767452 1.792829 6.267966 6.216489 6.638725 0.000000 3.601675 3.170696 3.306225 4.195317 2.195158 3.758042 3.567354 3.420428 3.112308 3.551833 3.679677 2.256537 1.757906 2.100189 3.234958 3.043772 3.233014 2.346594 5.922672 5.925136 6.402743 0.988690 0.000000 4.779255 4.472912 4.223285 5.485806 3.638345 3.824181 4.812601 4.689923 3.443691 3.732443 4.671365 2.468408 3.235740 3.634487 4.553977 4.109842 3.431292 2.462380 7.191969 7.171089 7.549069 0.964860 1.567105 0.000000 2.755031 2.969381 3.316898 3.397221 5.590624 4.794787 5.138097 4.226502 5.405913 6.208585 5.695295 5.697757 5.874630 5.152677 3.932049 4.278882 4.821938 5.296385 2.768465 1.791168 3.205623 6.274123 6.089552 7.231068 0.000000 3.193271 3.523933 3.861824 4.030689 5.890716 5.530481 5.198103 4.363158 6.281799 7.083275 5.771812 6.514868 6.286500 5.615701 4.569231 5.045396 5.452697 5.953491 3.267092 2.329381 3.803363 6.937478 6.673157 7.882760 0.965135 0.000000 1.780282 2.126461 2.375417 3.106378 4.714386 4.081245 4.238697 3.298270 4.877750 5.731728 4.758686 5.027590 5.048273 4.402560 3.413446 3.766036 3.980065 4.424887 3.033308 2.173791 3.592045 5.414565 5.214435 6.361094 0.984464 1.548589 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:-.5459,-1.1691,.6406;-.5338,-.4445,-.0247;.0846,-.8718,1.3346;-1.6066,1.0354,-1.1724;1.5641,-1.3461,-1.6648;1.0542,.4936,2.8788;1.0169,-2.9097,-.8374;.4382,-2.3846,-.2393;.7758,2.7319,.4039;1.0256,3.5273,-.082;1.7176,-3.2528,-.2693;1.5673,2.1531,.3699;1.7198,-.4305,-1.9769;.8533,.0058,-1.8689;-.6297,.9365,-1.2055;-.2515,1.6556,-.6564;1.4022,-.2659,2.3951;1.9585,.122,1.6854;-3.391,.9473,-.9581;-3.4234,.3339,-.1893;-3.7479,1.7823,-.6317;2.7609,.8027,.2338;2.488,.3309,-.5911;3.7123,.9486,.1674;-3.2276,-.8198,1.1668;-3.682,-1.6542,.9968;-2.27,-1.0213,1.0591; 0.7916470 0.5428985 0.4812511 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= 1.23D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.331787507706 -688.349448576958 -0.017661069252 -688.349528046969 -0.000079470011 -688.349543343589 -0.000015296620 -688.349551741813 -0.000008398224 -688.349551796327 -0.000000054514 -688.349551821624 -0.000000025297 -688.349551821822 -0.000000000197 -688.349551822 8 6.858911418416e+02 -2.811062817111e+03 8.450312310020e+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. PT832.200S Sat Oct 1 21:03:03 2022 -19.13048 -19.12459 -19.12425 -19.12290 -19.12276 -19.12171 -19.11899 -19.11652 -19.11598 -1.02755 -1.01991 -1.01466 -1.01238 -1.00933 -1.00529 -1.00079 -0.99668 -0.98874 -0.54580 -0.53747 -0.53446 -0.53067 -0.52983 -0.52647 -0.52559 -0.52250 -0.51504 -0.43416 -0.42863 -0.41502 -0.41109 -0.40285 -0.39836 -0.38851 -0.38482 -0.37250 -0.33085 -0.32588 -0.32482 -0.32404 -0.32377 -0.32231 -0.31972 -0.31753 -0.31527 0.00345 0.03304 0.04279 0.05277 0.06837 0.07345 0.08556 0.10205 0.10528 0.11458 0.12293 0.13429 0.13774 0.14123 0.14531 0.15239 0.15692 0.16079 0.16859 0.17490 0.17961 0.18924 0.19114 0.19641 0.19972 0.20353 0.21297 0.21701 0.22026 0.23702 0.23725 0.24792 0.25148 0.25822 0.26072 0.26418 0.26919 0.27487 0.27817 0.27996 0.28316 0.28781 0.29292 0.29812 0.32226 0.33934 0.35001 0.36247 0.39454 0.40576 0.42424 0.43561 0.46639 0.47097 0.47796 0.48659 0.49451 0.50025 0.51046 0.52179 0.52872 0.53332 0.53459 0.54789 0.55478 0.56542 0.57771 0.58158 0.59039 0.59874 0.61292 0.62577 0.63020 0.64529 0.66145 0.66663 0.68358 0.68527 0.69617 0.69997 0.71656 0.72579 0.73522 0.73851 0.75058 0.75457 0.76886 0.77193 0.78793 0.80458 0.80914 0.81495 0.82069 0.82366 0.83433 0.84541 0.85884 0.87367 0.88657 0.88966 0.89841 0.90226 0.90296 0.91439 0.92130 0.92853 0.93705 0.94291 0.95230 0.96409 0.97419 0.98414 0.99305 0.99755 1.00405 1.01157 1.01733 1.02473 1.03203 1.04382 1.04528 1.04962 1.05300 1.05689 1.06968 1.07181 1.07607 1.08411 1.09112 1.10658 1.11288 1.12050 1.13444 1.14492 1.15024 1.15980 1.16905 1.17631 1.18276 1.19534 1.20980 1.21485 1.22407 1.23401 1.25260 1.25726 1.26718 1.27305 1.29422 1.30767 1.31029 1.31606 1.32267 1.34728 1.36595 1.37508 1.37902 1.38699 1.40184 1.40905 1.42457 1.44263 1.46392 1.47824 1.49953 1.50975 1.51596 1.52151 1.53462 1.54824 1.55632 1.57712 1.57966 1.59811 1.60195 1.60564 1.62099 1.63871 1.64060 1.66769 1.68662 1.71006 1.72813 1.76568 1.79303 1.81233 1.83411 1.86239 1.87607 1.89834 1.92479 1.94542 1.96310 2.05458 2.06864 2.09542 2.13751 2.18471 2.19353 2.21521 2.24676 2.28440 2.30107 2.33095 2.34319 2.36515 2.38229 2.70596 2.71350 2.72289 2.73226 2.74568 2.75005 2.75455 2.76974 2.77794 2.78474 2.79823 2.82600 2.86635 2.88703 2.92727 2.98420 2.99732 3.00229 3.09718 3.11721 3.12556 3.14272 3.16112 3.17650 3.18180 3.18305 3.19703 3.23316 3.25275 3.25758 3.27573 3.28249 3.30069 3.31047 3.31294 3.33362 3.34480 3.35226 3.35843 3.37261 3.38051 3.39540 3.41294 3.42873 3.43723 3.44035 3.45907 3.46364 3.47942 3.49246 3.49756 3.50640 3.52006 3.52747 3.54072 3.55100 3.56686 3.57715 3.59227 3.59344 3.61387 3.68148 3.71460 3.77170 3.78762 3.81093 3.82213 3.84257 3.86004 3.91937 3.94247 4.00661 4.01559 4.02157 4.03166 4.04170 4.05265 4.05640 4.10329 4.13728 4.15133 4.15861 4.18372 4.19151 4.20557 4.21018 4.22199 4.23540 4.28283 4.29330 4.30613 4.32062 4.33156 4.34088 4.36004 4.38885 4.40630 4.42115 4.46895 4.63304 4.63562 4.64013 4.64878 4.65891 4.66550 4.74559 4.76441 4.77836 4.81651 4.85089 4.85866 4.87798 4.88926 4.90368 4.93555 4.95553 4.96174 5.01755 5.02128 5.03030 5.03276 5.04848 5.05213 5.06970 5.08032 5.14467 5.15478 5.15694 5.16116 5.16956 5.19801 5.20661 5.24489 5.25325 5.26877 5.27361 5.28788 5.29012 5.29938 5.31563 5.31617 5.32547 5.34072 5.34616 5.35560 5.35883 5.37235 5.37842 5.38950 5.38993 5.39661 5.40743 5.41727 5.42942 5.44898 5.45454 5.46277 5.47708 5.48260 5.50501 5.55680 5.57806 5.58357 5.58608 5.58783 5.59364 5.60297 5.60546 5.61597 5.61713 5.63198 5.65050 5.66282 5.67985 5.69433 5.72908 5.73122 5.73793 5.76937 5.77868 5.80021 5.80871 5.81420 5.85096 5.89980 5.92366 5.94950 5.97529 6.00868 6.92983 6.93331 6.95785 6.96945 6.97623 6.98145 6.98603 6.99438 7.00582 7.01174 7.01770 7.03625 7.06279 7.07243 7.08222 7.11249 7.12606 7.15991 14.35665 14.35936 14.36383 14.37009 14.37201 14.37778 14.38122 14.38555 14.39265 14.39343 14.39448 14.40182 14.40435 14.40583 14.41476 14.42086 14.44449 14.45170 14.45573 14.46196 14.46777 14.47240 14.47866 14.50181 14.50990 14.52766 14.57148 14.67151 14.67348 14.67898 14.68009 14.68389 14.68631 14.69953 14.72980 14.75298 15.05782 15.06105 15.06697 15.07043 15.07311 15.07561 15.07684 15.08624 15.10804 50.00485 50.00745 50.00946 50.02230 50.02311 50.05542 50.06599 50.07852 50.11940 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 -0.920257 0.496943 0.456898 0.484574 0.423093 0.282402 -0.786450 0.477798 -0.792855 0.299304 0.285659 0.469638 -0.795368 0.369572 -0.912182 0.449018 -0.745149 0.442904 -0.770879 0.485414 0.287594 -0.753598 0.458498 0.311618 -0.801104 0.293257 0.503657 -0.00000 2.8163 3.8232 3.1649 5.7066 -46.7687 -51.2537 -78.5293 5.2852 1.1993 -4.2279 12.0819 7.5969 -19.6787 5.2852 1.1993 -4.2279 45.1856 45.6190 27.1353 -0.0149 10.6510 12.8122 -3.4666 16.5627 5.4719 -0.0723 -1267.6050 -793.4754 -721.0434 61.0405 -24.0505 3.5608 -113.4361 24.9495 32.8255 -232.9032 -492.8910 -295.0583 -6.9292 -3.9888 33.4674 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF220 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3495518 RMSD=7.514e-09 Dipole=-0.7417382,-1.1321757,-1.7912859 Quadrupole=3.506372,8.2823977,-11.7887697,4.0590568,7.9181846,0.5744051 PG=C01 [X(H18O9)] 0 1.388615735 0.3773190396 0.07826516 0 0.4269313308 0.5028032898 0.2436579564 0 1.4261659314 -0.3084783539 -0.6259763774 0 -1.2807556729 1.8193612436 0.3373336379 0 0.033781118 -1.4421556158 2.2352190819 0 0.9777674137 -1.3509702936 -2.6010855793 0 1.8537681118 -1.1230408576 2.3562199372 0 1.8084588841 -0.5829072238 1.5348669252 0 -2.174501655 -0.5994475076 -1.757763668 0 -3.1312290367 -0.7254676293 -1.7665942047 0 2.3510247596 -1.9123759066 2.1090743796 0 -1.8122167807 -1.4232482579 -1.3670877549 0 -0.9186761997 -1.4871660749 2.009792783 0 -1.1124929822 -0.609172785 1.629689443 0 -1.343802332 0.8491628292 0.4784001672 0 -1.7031030582 0.4634454307 -0.3485083694 0 1.3102431253 -1.6949940887 -1.7626169229 0 0.5353360302 -2.128543916 -1.3441933628 0 -0.8588902973 3.5519081864 0.0964150625 0 0.067406143 3.4424500652 -0.217216861 0 -1.3370860005 3.929749479 -0.6517549964 0 -0.9113728843 -2.692170821 -0.4477585956 0 -0.9195013861 -2.3578457185 0.4826545396 0 -1.1935935797 -3.6141805325 -0.4130654429 0 1.7280693548 2.993422662 -0.716071176 0 2.3953870898 3.3991929686 -0.1490405042 0 1.7136949844 2.0434844701 -0.4580382398