Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF16 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2246,-1.1187,-.2471;2.4273,-.1661,-.0809;3.0544,-1.5347,-.4979;-2.7016,.4737,-.1064;-2.4236,-1.5514,.2853;-.7034,-1.6298,-1.141;2.5154,1.5045,.289;2.1077,1.8895,-.5124;-1.1398,1.2594,-.6525;-.7868,.438,-1.0659;1.7829,1.4908,.9321;-.7249,1.2714,.2345;-1.7447,-2.2648,.2643;-2.2269,-3.0934,.1885;-3.4082,-.1167,.2261;-3.5118,.1348,1.1495;-.1488,-1.0793,-1.7238;.7314,-1.1093,-1.3037;1.1139,2.4492,-1.9474;.2653,2.182,-1.5528;1.3093,1.7408,-2.5686;.4332,-1.5775,1.8917;-.353,-1.8834,1.4019;1.1387,-1.5695,1.2194;.1785,1.1084,1.7929;-.1138,1.4811,2.6303;.2271,.1305,1.9243; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211461/Gau-36142.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211461/" 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 CONF16 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 9 10 11 12 13 13 15 17 19 19 22 22 22 25 25 2 3 18 24 7 9 15 13 15 13 17 8 11 19 10 12 20 17 25 25 14 23 16 18 20 21 23 24 27 26 27 0.988 0.9615 1.8293 1.8797 1.7133 1.8316 0.979 0.9851 1.741 1.8608 0.9747 0.9781 0.9749 1.8331 0.985 0.9793 1.9069 1.7726 1.8605 1.8087 0.9617 1.8375 0.9627 0.9757 0.9733 0.9622 0.9755 0.9745 1.7207 0.9621 0.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 18 13 2 2 8 4 4 10 10 12 7 5 5 5 6 6 14 4 4 5 6 6 10 8 8 20 23 23 24 1 11 11 11 12 12 26 1 1 1 1 1 1 6 7 7 7 9 9 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 24 25 25 25 25 25 25 3 18 24 18 24 24 17 8 11 11 10 12 12 20 20 25 6 14 23 14 23 23 5 16 16 10 18 18 20 21 21 24 27 27 22 12 26 27 26 27 27 106.495 105.0505 102.6216 123.7836 126.7505 88.8711 164.2795 100.6905 95.1677 103.4593 94.1842 95.5383 103.7985 86.6327 96.2858 162.9639 98.8942 106.2637 111.0089 121.008 88.4445 127.4028 95.7557 104.2254 104.0943 93.2544 103.7967 101.0249 94.1025 99.8233 103.6916 103.8659 102.9635 95.259 163.4165 90.775 125.8139 102.8586 124.2844 103.2023 106.4179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 13 7 4 9 9 1 9 13 22 1 9 13 7 4 9 9 1 9 13 22 2 4 5 8 9 10 12 18 20 23 27 2 4 5 8 9 10 12 18 20 23 27 7 15 15 19 20 17 25 17 19 22 25 7 15 15 19 20 17 25 17 19 22 25 4 6 7 4 10 5 1 12 1 9 2 4 6 7 4 10 5 1 12 1 9 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.1876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.6947 170.883 171.1372 180.8169 177.8542 172.3842 172.4819 165.1924 171.7401 171.0977 177.1747 173.9218 176.7982 181.852 167.5937 182.2168 181.3729 186.5027 179.3604 184.7943 176.3378 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 18 18 24 24 2 2 3 3 24 24 2 3 18 2 2 11 11 10 10 12 12 4 4 12 12 20 20 10 10 12 12 4 4 4 10 10 10 20 20 20 6 6 14 14 23 23 17 17 17 13 13 2 8 7 7 7 5 5 6 6 14 14 23 27 23 23 23 24 24 24 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 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 7 7 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 24 24 24 19 19 19 19 15 15 15 15 17 17 17 17 17 17 19 19 19 19 25 25 25 25 25 25 25 25 25 15 15 15 15 15 15 13 13 13 17 17 11 11 25 25 25 22 22 22 22 22 22 24 24 25 25 25 25 25 25 8 11 8 11 8 11 6 10 6 10 6 10 22 22 22 20 21 20 21 5 16 5 16 6 18 6 18 6 18 8 21 8 21 11 26 27 11 26 27 11 26 27 4 16 4 16 4 16 5 14 23 10 18 25 25 12 26 27 24 27 24 27 24 27 1 1 11 12 26 11 12 26 105.9186 -150.0133 -28.2209 75.8472 -118.7031 -14.635 -123.0195 -28.5633 112.886 -152.6579 -21.0781 73.378 52.641 174.6702 -52.5323 76.728 -27.36 -19.742 -123.83 28.8453 132.7879 -75.0313 28.9113 -24.431 -128.9486 71.9687 -32.549 167.9336 63.416 -82.6246 16.8546 20.79 120.2692 165.7965 -57.7686 62.7913 70.4617 -153.1035 -32.5435 -16.9419 119.4929 -119.9471 -29.4227 -134.8039 -154.9693 99.6495 60.0962 -45.285 55.1367 170.2741 -55.8874 -25.4518 76.7408 -37.6697 64.6383 -44.9625 -179.7491 58.7691 -119.1595 -22.1916 -21.3579 75.61 106.1829 -156.8492 73.0823 -31.6771 -120.9244 -28.7466 104.8061 -16.2413 75.9365 -150.5108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 615.1748385082 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= 1.61D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 23 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00188 0.00238 0.00295 0.00401 0.00492 0.00591 0.00678 0.00730 0.00872 0.01108 0.01171 0.01293 0.01849 0.02069 0.02161 0.02435 0.02823 0.03064 0.03413 0.03456 0.03636 0.03752 0.03931 0.03988 0.04335 0.04481 0.04634 0.04815 0.04952 0.05141 0.05180 0.05387 0.05482 0.05664 0.05749 0.05967 0.05985 0.06071 0.06231 0.06401 0.06557 0.06782 0.06842 0.06988 0.07397 0.07437 0.07838 0.08110 0.08591 0.09093 0.09542 0.10169 0.10932 0.11220 0.13207 0.14395 0.40323 0.41644 0.43516 0.45945 0.47054 0.47886 0.47964 0.48884 0.49927 0.50397 0.51080 0.51186 0.53867 0.54962 0.55057 0.55122 0.55229 0.69616 -1.19745609e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1.86629 1.82299 3.44498 3.50878 3.33451 3.45844 1.85676 1.86144 3.36899 3.51758 1.84669 1.85118 1.84871 3.50427 1.86361 1.85427 3.44259 3.38887 3.48231 3.43823 1.82299 3.45699 1.82422 1.84954 1.85669 1.82381 1.84877 1.84799 3.32711 1.82303 1.86668 1.86247 1.88715 1.83059 2.19248 2.21105 1.42538 2.88342 1.84343 1.65983 1.81099 1.65629 1.65308 1.81905 1.67209 1.70445 2.88286 1.75859 1.86128 1.98301 2.17658 1.41754 2.20332 1.68380 1.83281 1.91363 1.64994 1.82970 1.74017 1.60724 1.95234 1.83231 1.82990 1.80284 1.66377 2.91263 1.49824 2.24765 1.83383 2.17013 1.78048 1.86319 2.96574 2.94268 2.94307 2.94596 3.32838 3.07862 3.01900 2.97583 2.98309 3.01940 2.94527 3.06186 3.07923 3.06171 3.09567 2.86988 3.18361 3.17635 3.19077 3.25837 3.16802 3.04726 1.88166 -2.57468 -0.55965 1.26720 -2.01748 -0.19063 -2.08116 -0.41352 1.96443 -2.65111 -0.29014 1.37751 0.61603 2.79216 -1.24524 1.11197 -0.73190 -0.58119 -2.42506 0.51582 2.44030 -1.30528 0.61920 -0.46412 -2.30737 1.20314 -0.64011 2.94294 1.09969 -1.30657 0.63641 0.52066 2.46363 2.98862 -0.92372 1.16585 1.31349 -2.59885 -0.50928 -0.38374 1.98711 -2.20651 -0.52163 -2.38949 -2.80294 1.61238 0.90891 -0.95896 0.70674 2.78536 -1.25741 -0.18584 1.58216 -0.59945 1.27625 -0.83865 -3.13978 0.92999 -1.95807 -0.25276 -0.25850 1.44681 1.94550 -2.63237 1.50797 -0.32964 -2.10700 -0.59167 1.72664 -0.26535 1.24998 -2.71490 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00013 -0.00013 -0.00023 0.00000 0.00001 -0.00011 0.00007 0.00001 0.00003 -0.00000 -0.00025 -0.00000 -0.00002 -0.00009 0.00017 -0.00016 0.00010 0.00000 -0.00037 -0.00000 -0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00013 -0.00001 -0.00001 0.00003 -0.00002 -0.00007 0.00033 -0.00002 -0.00034 -0.00013 0.00014 0.00013 -0.00004 0.00009 0.00017 0.00003 -0.00004 0.00000 -0.00000 0.00013 -0.00007 0.00001 0.00017 -0.00029 0.00007 0.00005 0.00001 -0.00002 -0.00009 0.00001 -0.00011 -0.00017 -0.00045 -0.00007 -0.00001 0.00013 0.00023 -0.00012 0.00016 0.00005 -0.00006 -0.00006 -0.00024 0.00007 0.00002 -0.00020 0.00000 -0.00011 0.00004 0.00007 -0.00026 0.00011 0.00032 0.00033 0.00007 0.00016 -0.00002 -0.00002 -0.00003 -0.00020 -0.00016 -0.00034 0.00003 -0.00023 0.00013 -0.00027 0.00034 0.00035 -0.00005 -0.00004 0.00031 0.00033 0.00013 0.00003 -0.00024 -0.00034 -0.00003 -0.00013 -0.00160 -0.00164 -0.00151 -0.00002 0.00019 -0.00015 0.00006 0.00012 0.00008 0.00007 0.00003 -0.00039 -0.00038 -0.00018 -0.00017 -0.00017 -0.00017 0.00018 -0.00027 0.00023 -0.00022 0.00003 0.00013 0.00007 -0.00014 -0.00003 -0.00009 -0.00004 0.00007 0.00001 -0.00020 -0.00024 -0.00044 -0.00048 -0.00047 -0.00051 -0.00099 -0.00086 -0.00094 0.00120 0.00106 0.00026 0.00043 -0.00027 -0.00038 -0.00047 -0.00009 0.00024 -0.00006 0.00027 -0.00008 0.00026 0.00142 0.00122 0.00010 0.00021 -0.00007 0.00015 0.00026 -0.00002 -0.00000 0.00000 0.00018 0.00026 0.00004 0.00008 -0.00000 0.00001 -0.00012 0.00018 -0.00001 0.00002 -0.00001 -0.00006 -0.00001 -0.00001 0.00002 0.00012 0.00020 0.00009 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00010 -0.00000 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-0.00046 -0.00027 0.00049 0.00027 0.00043 -0.00003 0.00002 -0.00010 -0.00004 -0.00004 0.00001 0.00016 -0.00010 -0.00003 0.00000 0.00006 0.00001 0.00005 0.00010 -0.00001 -0.00000 0.00021 0.00040 -0.00009 -0.00015 0.00000 0.00003 -0.00023 0.00025 -0.00000 0.00005 -0.00001 -0.00032 -0.00001 -0.00003 -0.00007 0.00029 0.00004 0.00019 0.00001 -0.00033 -0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00023 -0.00001 -0.00000 0.00003 -0.00009 -0.00010 0.00042 -0.00001 -0.00037 -0.00013 0.00033 0.00018 -0.00012 0.00012 0.00019 0.00007 -0.00005 -0.00013 0.00001 0.00005 -0.00006 0.00005 0.00017 -0.00023 0.00003 0.00014 0.00003 0.00009 -0.00012 0.00001 -0.00033 -0.00040 -0.00090 -0.00005 -0.00001 0.00037 0.00026 -0.00015 0.00021 0.00013 -0.00027 0.00003 -0.00032 0.00009 0.00009 -0.00029 0.00005 -0.00010 0.00006 0.00005 -0.00056 0.00016 0.00065 0.00011 0.00026 -0.00000 0.00003 -0.00012 0.00029 -0.00011 -0.00059 -0.00028 0.00001 -0.00036 0.00003 -0.00017 0.00054 0.00051 0.00003 -0.00001 0.00043 0.00040 0.00010 -0.00007 -0.00026 -0.00043 -0.00008 -0.00026 -0.00158 -0.00166 -0.00141 -0.00010 0.00025 -0.00028 0.00006 0.00007 0.00018 -0.00001 0.00009 -0.00048 -0.00047 -0.00025 -0.00023 -0.00031 -0.00030 0.00036 -0.00057 0.00044 -0.00049 -0.00010 0.00023 0.00016 -0.00029 0.00004 -0.00003 -0.00013 0.00020 0.00013 -0.00045 -0.00057 -0.00062 -0.00074 -0.00068 -0.00081 -0.00074 -0.00067 -0.00075 0.00119 0.00082 -0.00021 0.00016 0.00022 -0.00011 -0.00005 -0.00012 0.00027 -0.00016 0.00022 -0.00012 0.00027 0.00158 0.00111 0.00007 0.00021 -0.00001 0.00016 0.00031 0.00009 1.86629 1.82299 3.44520 3.50918 3.33443 3.45829 1.85677 1.86146 3.36876 3.51783 1.84669 1.85123 1.84870 3.50395 1.86361 1.85424 3.44252 3.38916 3.48235 3.43841 1.82299 3.45666 1.82422 1.84953 1.85671 1.82382 1.84879 1.84796 3.32688 1.82303 1.86668 1.86250 1.88706 1.83049 2.19290 2.21104 1.42501 2.88329 1.84376 1.66001 1.81087 1.65640 1.65328 1.81912 1.67204 1.70432 2.88287 1.75863 1.86122 1.98306 2.17675 1.41730 2.20335 1.68394 1.83285 1.91372 1.64982 1.82971 1.73984 1.60683 1.95144 1.83226 1.82989 1.80321 1.66403 2.91248 1.49844 2.24778 1.83356 2.17016 1.78016 1.86328 2.96582 2.94239 2.94312 2.94586 3.32844 3.07868 3.01844 2.97599 2.98374 3.01951 2.94553 3.06185 3.07926 3.06159 3.09596 2.86977 3.18302 3.17607 3.19077 3.25801 3.16806 3.04709 1.88220 -2.57417 -0.55963 1.26719 -2.01705 -0.19023 -2.08106 -0.41359 1.96417 -2.65154 -0.29022 1.37725 0.61445 2.79050 -1.24665 1.11187 -0.73165 -0.58147 -2.42500 0.51590 2.44048 -1.30529 0.61929 -0.46460 -2.30784 1.20290 -0.64034 2.94263 1.09939 -1.30621 0.63583 0.52110 2.46314 2.98852 -0.92349 1.16601 1.31320 -2.59881 -0.50931 -0.38387 1.98731 -2.20638 -0.52207 -2.39006 -2.80355 1.61164 0.90822 -0.95976 0.70600 2.78469 -1.25816 -0.18465 1.58298 -0.59966 1.27641 -0.83843 -3.13989 0.92995 -1.95819 -0.25250 -0.25866 1.44703 1.94538 -2.63211 1.50955 -0.32852 -2.10693 -0.59146 1.72663 -0.26519 1.25029 -2.71481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001655 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.875710e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 9 10 11 12 13 13 15 17 19 19 22 22 22 25 25 2 3 18 24 7 9 15 13 15 13 17 8 11 19 10 12 20 17 25 25 14 23 16 18 20 21 23 24 27 26 27 0.9876 0.9647 1.823 1.8568 1.7645 1.8301 0.9826 0.985 1.7828 1.8614 0.9772 0.9796 0.9783 1.8544 0.9862 0.9812 1.8217 1.7933 1.8428 1.8194 0.9647 1.8294 0.9653 0.9787 0.9825 0.9651 0.9783 0.9779 1.7606 0.9647 0.9878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 18 13 2 2 8 4 4 10 10 12 7 5 5 5 6 6 14 4 4 5 6 6 10 8 8 20 23 23 24 1 11 11 11 12 12 26 1 1 1 1 1 1 6 7 7 7 9 9 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 24 25 25 25 25 25 25 3 18 24 18 24 24 17 8 11 11 10 12 12 20 20 25 6 14 23 14 23 23 5 16 16 10 18 18 20 21 21 24 27 27 22 12 26 27 26 27 27 106.7119 108.1255 104.885 125.6199 126.6838 81.6681 165.208 105.621 95.1013 103.7621 94.8982 94.7147 104.2239 95.8039 97.6575 165.1757 100.7596 106.6436 113.6181 124.7091 81.2188 126.2409 96.4748 105.0125 109.6431 94.5344 104.8339 99.7044 92.0878 111.8607 104.9835 104.8456 103.295 95.3267 166.8814 85.8426 128.7808 105.071 124.3392 102.0139 106.753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 9 13 7 4 9 9 1 9 13 22 1 9 13 7 4 9 9 1 9 13 2 4 5 8 9 10 12 18 20 23 27 2 4 5 8 9 10 12 18 20 23 7 15 15 19 20 17 25 17 19 22 25 7 15 15 19 20 17 25 17 19 22 4 6 7 4 10 5 1 12 1 9 2 4 6 7 4 10 5 1 12 1 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.9243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.6029 168.6254 168.791 190.7021 176.392 172.9761 170.5026 170.9186 172.999 168.7517 175.4314 176.4269 175.4231 177.3686 164.4318 182.4072 181.9912 182.8175 186.6908 181.5144 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 18 18 24 24 2 2 3 3 24 24 2 3 18 2 2 11 11 10 10 12 12 4 4 12 12 20 20 10 10 12 12 4 4 4 10 10 10 20 20 20 6 6 14 14 23 23 17 17 17 13 13 2 8 7 7 7 5 5 6 6 14 14 23 27 23 23 23 24 24 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 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 7 7 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 24 24 24 19 19 19 19 15 15 15 15 17 17 17 17 17 17 19 19 19 19 25 25 25 25 25 25 25 25 25 15 15 15 15 15 15 13 13 13 17 17 11 11 25 25 25 22 22 22 22 22 22 24 24 25 25 25 25 25 8 11 8 11 8 11 6 10 6 10 6 10 22 22 22 20 21 20 21 5 16 5 16 6 18 6 18 6 18 8 21 8 21 11 26 27 11 26 27 11 26 27 4 16 4 16 4 16 5 14 23 10 18 25 25 12 26 27 24 27 24 27 24 27 1 1 11 12 26 11 12 107.8111 -147.5181 -32.0657 72.6051 -115.593 -10.9222 -119.2419 -23.6928 112.5533 -151.8976 -16.6239 78.9253 35.2959 159.9788 -71.3472 63.7111 -41.9348 -33.2999 -138.9458 29.5545 139.819 -74.7871 35.4773 -26.5919 -132.2025 68.9349 -36.6756 168.6179 63.0074 -74.8608 36.4634 29.8316 141.1558 171.2352 -52.9252 66.7983 75.2575 -148.9029 -29.1795 -21.9866 113.853 -126.4236 -29.887 -136.9078 -160.5965 92.3827 52.0766 -54.9442 40.4932 159.5895 -72.0445 -10.6476 90.6514 -34.346 73.1236 -48.0512 -179.8964 53.2847 -112.1891 -14.4821 -14.811 82.896 111.4691 -150.8239 86.4001 -18.8868 -120.7219 -33.9001 98.9292 -15.2034 71.6185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0273265662 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2246,-1.1187,-.2471;2.4273,-.1661,-.081;3.0544,-1.5347,-.4979;-2.7016,.4737,-.1064;-2.4237,-1.5514,.2853;-.7034,-1.6298,-1.141;2.5154,1.5045,.289;2.1077,1.8895,-.5124;-1.1398,1.2594,-.6525;-.7868,.438,-1.0659;1.7829,1.4908,.9321;-.7249,1.2714,.2345;-1.7447,-2.2648,.2643;-2.2269,-3.0934,.1885;-3.4083,-.1167,.226;-3.5118,.1348,1.1495;-.1488,-1.0793,-1.7238;.7314,-1.1093,-1.3037;1.1139,2.4492,-1.9474;.2653,2.1821,-1.5528;1.3093,1.7408,-2.5686;.4332,-1.5775,1.8917;-.353,-1.8834,1.4019;1.1387,-1.5695,1.2194;.1785,1.1085,1.7929;-.1138,1.4811,2.6303;.2271,.1305,1.9243; 0.000000 0.988047 0.000000 0.961477 1.562094 0.000000 5.179085 5.168711 6.108846 0.000000 4.698601 5.058163 5.533748 2.081239 0.000000 3.103735 3.614874 3.813555 3.080282 2.236045 0.000000 2.693196 1.713316 3.185320 5.332579 5.808029 4.714813 0.000000 3.022200 2.124584 3.552710 5.029797 5.745385 4.547862 0.978097 0.000000 4.139954 3.883701 5.042048 1.831591 3.229275 2.962569 3.782513 3.311063 0.000000 3.487455 3.415490 4.355325 2.142014 2.909019 2.070851 3.725312 3.285056 0.985002 0.000000 2.897451 2.046151 3.579807 4.714192 5.231482 4.496379 0.974881 1.533279 3.332667 3.421051 0.000000 3.826796 3.478842 4.763785 2.158708 3.294971 3.210903 3.249159 2.993904 0.979322 1.545783 2.612221 0.000000 4.162979 4.682901 4.913767 2.924467 0.985096 1.860820 5.688345 5.718656 3.691435 3.161034 5.195633 3.680515 0.000000 4.889284 5.504871 5.549125 3.610586 1.557505 2.496232 6.606112 6.641528 4.564656 4.014742 6.135656 4.616285 0.961662 0.000000 5.740809 5.843837 6.655844 0.979002 1.741045 3.387455 6.141864 5.915752 2.794872 2.974665 5.480021 3.021180 2.717218 3.202744 0.000000 6.035553 6.072657 6.972480 1.532479 2.185043 4.030872 6.240486 6.117126 3.184013 3.524931 5.469850 3.145752 3.108804 3.604988 0.962721 0.000000 2.795550 3.188927 3.459849 3.397706 3.071459 0.974731 4.222030 3.920904 2.756712 1.772611 4.170195 3.113332 2.811523 3.468707 3.918199 4.586878 0.000000 1.829257 2.293703 2.495314 3.965461 3.560125 1.534864 3.542839 3.393193 3.088128 2.180770 3.586808 3.186696 3.150369 3.861981 4.523499 5.056750 0.975746 0.000000 4.105426 3.471056 4.662370 4.674423 5.788256 4.537721 2.803222 1.833052 2.858638 2.904285 3.107640 3.086921 5.940149 6.814969 5.635415 6.028611 3.754323 3.636450 0.000000 4.054493 3.514898 4.765094 3.716593 4.954543 3.954499 2.985723 2.136029 1.906881 2.094225 2.992612 2.237006 5.207372 6.088824 4.684395 5.075406 3.292001 3.333549 0.973277 0.000000 3.795293 3.327888 4.249987 4.873938 5.737422 4.177295 3.110716 2.210823 3.146649 2.889506 3.541428 3.495088 5.779054 6.593659 5.789267 6.296513 3.285281 3.171338 0.962200 1.521980 0.000000 2.827370 3.140020 3.547174 4.245713 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0.5178081 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= 1.52D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.46088388e+00 1.26782454e+00 4.45220923e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.003250402 -0.001343364 0.000501606 0.001025295 0.000941554 0.000295091 0.002734068 -0.001478148 -0.000863595 0.002757258 0.001875706 -0.001712613 -0.001270489 0.000510515 -0.000161665 -0.001779954 -0.001814321 0.001786125 0.002347552 0.000527818 0.000514161 -0.000274973 0.001505615 -0.001757759 -0.000523725 0.001437424 -0.001102116 0.000126599 -0.000614903 -0.001061174 -0.002497932 -0.000141038 0.002173005 0.000711155 0.000599876 0.001545543 0.002732690 0.000747875 -0.000055946 -0.001258641 -0.002994582 0.000087111 -0.001707531 -0.001153936 -0.000705849 -0.001554615 0.000759480 0.002928896 -0.001012898 0.000785526 -0.002396631 0.003187531 -0.000237925 0.001165792 0.002905049 0.003338683 0.000228850 -0.004756883 -0.001249018 0.002456701 0.001112528 -0.002132873 -0.003300175 0.000326233 -0.000378788 0.002053895 -0.002717489 -0.001345416 -0.001331995 0.002601741 0.000198160 -0.002426605 0.001135436 0.001394052 -0.001804748 -0.000972617 0.001371634 0.002207443 -0.000124984 -0.001109608 0.000736653 0.004756883 0.001742630 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.329301321225 -688.329301853443 -0.000000532218 -688.329301847578 0.000000005864 -688.329301862366 -0.000000014787 -688.329301862445 -0.000000000080 -688.329301862475 -0.000000000029 -688.329301862 6 6.859574172280e+02 -2.848239247184e+03 8.632730563608e+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) PT9939.700S Fri Sep 30 21:56:28 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 -0.783962 0.412433 0.352077 0.409771 0.422478 0.360972 -0.760429 0.406131 -0.813058 0.390202 0.362986 0.413921 -0.779619 0.348611 -0.711396 0.310461 -0.729886 0.383644 -0.705339 0.391535 0.310389 -0.705026 0.384589 0.355368 -0.760083 0.348008 0.385221 -0.00000 -19.12955 -19.12884 -19.12829 -19.12607 -19.12276 -19.11918 -19.11560 -19.11477 -19.11405 -1.02913 -1.02131 -1.01732 -1.01499 -1.00923 -1.00662 -1.00035 -0.99294 -0.99219 -0.54663 -0.54310 -0.53723 -0.53219 -0.52888 -0.52655 -0.52457 -0.52145 -0.51939 -0.44570 -0.43262 -0.41134 -0.40816 -0.40158 -0.39244 -0.39083 -0.38314 -0.36769 -0.33130 -0.32969 -0.32694 -0.32584 -0.32294 -0.31936 -0.31811 -0.31636 -0.31500 0.00486 0.03750 0.04708 0.05296 0.07192 0.08411 0.09444 0.10222 0.10817 0.11510 0.12735 0.13473 0.13969 0.14593 0.15394 0.15687 0.16073 0.16724 0.17781 0.18086 0.18761 0.19602 0.19771 0.20707 0.21542 0.21642 0.22125 0.22638 0.23445 0.24315 0.24910 0.25132 0.26093 0.26418 0.26846 0.27116 0.27484 0.27709 0.28089 0.28350 0.28733 0.29231 0.29857 0.31166 0.32461 0.34749 0.39919 0.41709 0.42730 0.44034 0.45834 0.47461 0.49521 0.50917 0.51023 0.52381 0.52990 0.53783 0.54643 0.56428 0.57113 0.57620 0.58717 0.59612 0.61264 0.61660 0.62844 0.65265 0.66325 0.66496 0.68309 0.69363 0.91655 0.92498 0.95217 0.95919 0.96681 0.97760 0.99604 1.00593 1.01449 1.02195 1.03933 1.04195 1.04541 1.05465 1.05888 1.06192 1.07038 1.07411 1.08245 1.08924 1.09202 1.09755 1.10995 1.11488 1.13661 1.15229 1.21158 1.23570 1.24533 1.26073 1.27250 1.27791 1.29546 1.29979 1.30814 1.31906 1.33686 1.34242 1.35256 1.36872 1.38355 1.39611 1.42060 1.42202 1.44233 1.46047 1.46796 1.49255 1.50521 1.51062 1.53491 1.54694 1.55138 1.56971 1.57921 1.58292 1.61448 1.62691 1.65655 1.66859 1.67903 1.69298 1.71304 1.73064 1.73364 1.75388 1.75787 1.78100 1.78516 1.81228 1.81838 1.85062 2.02401 2.03347 2.04927 2.06463 2.07468 2.14603 2.18748 2.22661 2.29333 2.31133 2.34612 2.36201 2.36658 2.38547 2.41065 2.44268 2.45161 2.51312 2.52343 2.53346 2.55412 2.57653 2.60667 2.67799 2.69746 2.71015 2.71933 2.72850 2.73371 2.74342 2.76489 2.78373 2.81119 2.82260 2.85101 2.87667 3.06447 3.07015 3.07365 3.08767 3.09306 3.11069 3.11615 3.12817 3.13645 3.13839 3.14526 3.16120 3.16996 3.17969 3.18619 3.19401 3.20926 3.21363 3.30557 3.31047 3.31448 3.31724 3.32497 3.33987 3.35481 3.37044 3.38913 3.69782 3.70640 3.70849 3.71256 3.72604 3.74135 3.74891 3.75273 3.80193 3.90917 3.91487 3.92018 3.92427 3.92882 3.93264 3.94461 3.95073 3.95978 5.00062 5.00448 5.01429 5.02074 5.02626 5.03632 5.04119 5.06651 5.22779 5.34189 5.38563 5.40365 5.42070 5.43788 5.45899 5.46203 5.50697 5.51107 5.65260 5.65651 5.66405 5.67506 5.68345 5.69214 5.71032 5.76886 5.79563 49.87035 49.88877 49.90683 49.91437 49.92338 49.93451 49.94801 49.95275 49.99275 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 -0.766313 0.396971 0.360810 0.408184 0.414298 0.364877 -0.740267 0.391692 -0.803443 0.397549 0.358616 0.399559 -0.771356 0.355462 -0.719895 0.314230 -0.739629 0.377061 -0.733284 0.410703 0.314649 -0.728037 0.389928 0.365441 -0.749893 0.352703 0.379383 -0.00000 1.47792501e+00 7.97797102e-01 5.40562272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7565 2.0278 1.3740 4.4845 -63.1350 -70.7169 -54.4372 -3.1450 12.0678 -11.0606 -0.3720 -7.9539 8.3259 -3.1450 12.0678 -11.0606 100.1397 34.6286 49.4067 -14.2230 33.4309 -30.8339 -5.2244 -16.3867 -21.6446 -16.0357 -1424.6335 -963.0356 -462.4510 55.7635 84.1665 -85.0929 -87.6420 56.5157 -22.9335 -442.7340 -271.4975 -204.4675 -56.0467 43.6866 -8.6951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3293019 4.861E-9 1.491E-5 1.7938191,-3.3068423,1.5130231,-3.3871889,-12.1293158,4.8431035 C01 [X(H18O9)] -0.7438815 -1.1854314 1.0744035 0.000023311 -0.000000174 0.000014035 0.000005574 -0.000000528 0.000009317 0.000014285 0.000007464 0.000025287 -0.000008787 -0.000003200 -0.000011023 -0.000002467 0.000007246 -0.000014676 0.000029156 -0.000000027 0.000004135 0.000002546 0.000000585 0.000001446 -0.000015386 0.000008408 -0.000006260 -0.000008299 -0.000017641 -0.000008336 0.000013500 0.000005053 -0.000002395 0.000008069 -0.000010065 -0.000003499 0.000003236 0.000006103 -0.000016502 -0.000018880 -0.000006114 -0.000002660 0.000010375 -0.000008257 0.000007866 0.000012610 -0.000017202 -0.000009309 -0.000009847 0.000000726 -0.000016750 -0.000005846 -0.000026375 -0.000010174 -0.000011918 0.000016332 0.000007332 -0.000025052 0.000013095 -0.000028465 0.000021588 -0.000009976 0.000015215 0.000024674 -0.000011873 0.000006771 -0.000005297 0.000037115 0.000007546 0.000014992 -0.000022894 0.000018311 -0.000036332 -0.000004047 0.000005768 -0.000035110 0.000035668 0.000017846 -0.000015979 0.000003543 -0.000003025 0.000015286 -0.000002965 -0.000007799 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2896,-1.1575,-.2446;2.4736,-.1961,-.1132;3.134,-1.5758,-.4513;-2.6231,.5065,-.1609;-2.5017,-1.5615,.3366;-.6993,-1.7921,-1.0117;2.4895,1.5296,.2547;2.0948,1.9695,-.5265;-1.0081,1.1713,-.7079;-.6858,.3158,-1.0778;1.7519,1.4885,.8961;-.6243,1.2035,.1946;-1.8514,-2.301,.359;-2.3631,-3.1187,.3713;-3.3884,-.0263,.1487;-3.6065,.3311,1.0185;-.1296,-1.2965,-1.632;.7597,-1.3135,-1.2236;1.0246,2.7086,-1.8483;.236,2.2114,-1.538;1.2239,2.3423,-2.7187;.4448,-1.6492,1.828;-.3653,-1.9399,1.3629;1.1333,-1.6147,1.1343;.2056,1.0738,1.8085;-.1337,1.455,2.6272;.2413,.0958,1.9433; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF16 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2896,-1.1575,-.2446;2.4736,-.1961,-.1132;3.134,-1.5758,-.4513;-2.6231,.5065,-.1609;-2.5017,-1.5615,.3366;-.6993,-1.7921,-1.0117;2.4895,1.5296,.2547;2.0948,1.9695,-.5265;-1.0081,1.1713,-.7079;-.6858,.3158,-1.0778;1.7519,1.4885,.8961;-.6243,1.2035,.1946;-1.8514,-2.301,.359;-2.3631,-3.1187,.3713;-3.3884,-.0263,.1487;-3.6065,.3311,1.0185;-.1296,-1.2965,-1.632;.7597,-1.3135,-1.2236;1.0246,2.7086,-1.8483;.236,2.2114,-1.538;1.2239,2.3423,-2.7187;.4448,-1.6492,1.828;-.3653,-1.9399,1.3629;1.1333,-1.6147,1.1343;.2056,1.0737,1.8085;-.1337,1.455,2.6272;.2413,.0958,1.9433; Optimization 9Agua-solo CONF16 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/CONF16/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 9 10 11 12 13 13 15 17 19 19 22 22 22 25 25 2 3 18 24 7 9 15 13 15 13 17 8 11 19 10 12 20 17 25 25 14 23 16 18 20 21 23 24 27 26 27 0.9876 0.9647 1.823 1.8568 1.7645 1.8301 0.9826 0.985 1.7828 1.8614 0.9772 0.9796 0.9783 1.8544 0.9862 0.9812 1.8217 1.7933 1.8428 1.8194 0.9647 1.8294 0.9653 0.9787 0.9825 0.9651 0.9783 0.9779 1.7606 0.9647 0.9878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 18 13 2 2 8 4 4 10 10 12 7 5 5 5 6 6 14 4 4 5 6 6 10 8 8 20 23 23 24 1 11 11 11 12 12 26 1 1 1 1 1 1 6 7 7 7 9 9 9 9 9 11 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 24 25 25 25 25 25 25 3 18 24 18 24 24 17 8 11 11 10 12 12 20 20 25 6 14 23 14 23 23 5 16 16 10 18 18 20 21 21 24 27 27 22 12 26 27 26 27 27 106.7119 108.1255 104.885 125.6199 126.6838 81.6681 165.208 105.621 95.1013 103.7621 94.8982 94.7147 104.2239 95.8039 97.6575 165.1757 100.7596 106.6436 113.6181 124.7091 81.2188 126.2409 96.4748 105.0125 109.6431 94.5344 104.8339 99.7044 92.0878 111.8607 104.9835 104.8456 103.295 95.3267 166.8814 85.8426 128.7808 105.071 124.3392 102.0139 106.753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 13 7 4 9 9 1 9 13 22 1 9 13 7 4 9 9 1 9 13 22 2 4 5 8 9 10 12 18 20 23 27 2 4 5 8 9 10 12 18 20 23 27 7 15 15 19 20 17 25 17 19 22 25 7 15 15 19 20 17 25 17 19 22 25 4 6 7 4 10 5 1 12 1 9 2 4 6 7 4 10 5 1 12 1 9 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.9243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.6029 168.6254 168.791 190.7021 176.392 172.9761 170.5026 170.9186 172.999 168.7517 175.4314 176.4269 175.4231 177.3686 164.4318 182.4072 181.9912 182.8175 186.6908 181.5144 174.5952 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 18 18 24 24 2 2 3 3 24 24 2 3 18 2 2 11 11 10 10 12 12 4 4 12 12 20 20 10 10 12 12 4 4 4 10 10 10 20 20 20 6 6 14 14 23 23 17 17 17 13 13 2 8 7 7 7 5 5 6 6 14 14 23 27 23 23 23 24 24 24 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 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 7 7 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 24 24 24 19 19 19 19 15 15 15 15 17 17 17 17 17 17 19 19 19 19 25 25 25 25 25 25 25 25 25 15 15 15 15 15 15 13 13 13 17 17 11 11 25 25 25 22 22 22 22 22 22 24 24 25 25 25 25 25 25 8 11 8 11 8 11 6 10 6 10 6 10 22 22 22 20 21 20 21 5 16 5 16 6 18 6 18 6 18 8 21 8 21 11 26 27 11 26 27 11 26 27 4 16 4 16 4 16 5 14 23 10 18 25 25 12 26 27 24 27 24 27 24 27 1 1 11 12 26 11 12 26 107.8111 -147.5181 -32.0657 72.6051 -115.593 -10.9222 -119.2419 -23.6928 112.5533 -151.8976 -16.6239 78.9253 35.2959 159.9788 -71.3472 63.7111 -41.9348 -33.2999 -138.9458 29.5545 139.819 -74.7871 35.4773 -26.5919 -132.2025 68.9349 -36.6756 168.6179 63.0074 -74.8608 36.4634 29.8316 141.1558 171.2352 -52.9252 66.7983 75.2575 -148.9029 -29.1795 -21.9866 113.853 -126.4236 -29.887 -136.9078 -160.5965 92.3827 52.0766 -54.9442 40.4932 159.5895 -72.0445 -10.6476 90.6514 -34.346 73.1236 -48.0512 -179.8964 53.2847 -112.1891 -14.4821 -14.811 82.896 111.4691 -150.8239 86.4001 -18.8868 -120.7219 -33.9001 98.9292 -15.2034 71.6185 -155.5522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00027 0.00030 0.00058 0.00089 0.00112 0.00129 0.00165 0.00189 0.00270 0.00316 0.00343 0.00387 0.00440 0.00470 0.00510 0.00555 0.00603 0.00673 0.00709 0.00750 0.00816 0.00861 0.00873 0.00905 0.00967 0.00998 0.01027 0.01054 0.01062 0.01085 0.01133 0.01243 0.01274 0.01301 0.01305 0.01340 0.01414 0.01504 0.01531 0.01550 0.01606 0.01623 0.01666 0.01696 0.01896 0.01972 0.02021 0.03219 0.03602 0.03925 0.04075 0.04473 0.05058 0.05194 0.05418 0.06253 0.34675 0.35991 0.38223 0.40613 0.41798 0.42866 0.43256 0.44007 0.44587 0.45206 0.45910 0.46270 0.47612 0.52635 0.52695 0.52809 0.52826 0.52853 Angle between quadratic step and forces= 70.22 degrees. 1 2 3 0.00094383 0.00000142 0.00000000 0.00000243 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 1.86629 1.82299 3.44498 3.50878 3.33451 3.45844 1.85676 1.86144 3.36899 3.51758 1.84669 1.85118 1.84871 3.50427 1.86361 1.85427 3.44259 3.38887 3.48231 3.43823 1.82299 3.45699 1.82422 1.84954 1.85669 1.82381 1.84877 1.84799 3.32711 1.82303 1.86668 1.86247 1.88715 1.83059 2.19248 2.21105 1.42538 2.88342 1.84343 1.65983 1.81099 1.65629 1.65308 1.81905 1.67209 1.70445 2.88286 1.75859 1.86128 1.98301 2.17658 1.41754 2.20332 1.68380 1.83281 1.91363 1.64994 1.82970 1.74017 1.60724 1.95234 1.83231 1.82990 1.80284 1.66377 2.91263 1.49824 2.24765 1.83383 2.17013 1.78048 1.86319 2.96574 2.94268 2.94307 2.94596 3.32838 3.07862 3.01900 2.97583 2.98309 3.01940 2.94527 3.06186 3.07923 3.06171 3.09567 2.86988 3.18361 3.17635 3.19077 3.25837 3.16802 3.04726 1.88166 -2.57468 -0.55965 1.26720 -2.01748 -0.19063 -2.08116 -0.41352 1.96443 -2.65111 -0.29014 1.37751 0.61603 2.79216 -1.24524 1.11197 -0.73190 -0.58119 -2.42506 0.51582 2.44030 -1.30528 0.61920 -0.46412 -2.30737 1.20314 -0.64011 2.94294 1.09969 -1.30657 0.63641 0.52066 2.46363 2.98862 -0.92372 1.16585 1.31349 -2.59885 -0.50928 -0.38374 1.98711 -2.20651 -0.52163 -2.38949 -2.80294 1.61238 0.90891 -0.95896 0.70674 2.78536 -1.25741 -0.18584 1.58216 -0.59945 1.27625 -0.83865 -3.13978 0.92999 -1.95807 -0.25276 -0.25850 1.44681 1.94550 -2.63237 1.50797 -0.32964 -2.10700 -0.59167 1.72664 -0.26535 1.24998 -2.71490 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00151 0.00082 0.00008 0.00037 -0.00003 0.00003 -0.00062 0.00100 -0.00006 0.00004 -0.00007 0.00026 -0.00005 -0.00003 -0.00003 0.00061 0.00132 0.00036 -0.00001 0.00051 0.00000 -0.00010 -0.00000 -0.00000 -0.00002 -0.00004 -0.00091 -0.00000 0.00008 -0.00008 -0.00018 -0.00046 0.00248 -0.00099 -0.00116 -0.00005 0.00109 0.00028 -0.00006 -0.00003 0.00033 0.00017 0.00054 -0.00056 -0.00009 -0.00016 0.00011 -0.00040 0.00199 -0.00050 -0.00083 0.00060 0.00006 0.00094 0.00037 -0.00004 -0.00069 -0.00113 -0.00366 0.00003 -0.00008 0.00175 0.00068 0.00041 -0.00011 0.00149 -0.00161 0.00075 -0.00121 -0.00007 0.00004 -0.00036 -0.00003 0.00052 0.00051 -0.00022 0.00032 0.00010 0.00112 -0.00128 0.00100 -0.00001 0.00021 0.00020 0.00073 0.00007 -0.00069 0.00013 0.00060 -0.00022 0.00053 0.00000 0.00379 0.00391 0.00061 0.00074 0.00197 0.00209 0.00017 0.00038 -0.00215 -0.00194 -0.00065 -0.00044 -0.00810 -0.00954 -0.00767 -0.00079 -0.00003 -0.00133 -0.00057 -0.00010 0.00108 -0.00028 0.00091 -0.00100 -0.00097 -0.00069 -0.00067 -0.00100 -0.00097 0.00064 -0.00336 0.00085 -0.00314 -0.00078 0.00167 0.00080 -0.00081 0.00163 0.00077 -0.00135 0.00110 0.00023 -0.00014 -0.00061 -0.00255 -0.00302 -0.00072 -0.00118 -0.00484 -0.00365 -0.00438 0.00539 0.00477 -0.00565 -0.00445 0.00603 0.00414 0.00478 0.00000 0.00087 -0.00045 0.00043 0.00129 0.00217 0.00923 0.00721 -0.00111 -0.00148 -0.00171 -0.00080 -0.00118 -0.00141 -0.00003 0.00001 0.00151 0.00082 0.00008 0.00037 -0.00003 0.00003 -0.00062 0.00100 -0.00006 0.00004 -0.00007 0.00026 -0.00005 -0.00003 -0.00003 0.00061 0.00132 0.00036 -0.00001 0.00051 0.00000 -0.00010 -0.00000 -0.00000 -0.00002 -0.00004 -0.00091 -0.00000 0.00008 -0.00008 -0.00018 -0.00046 0.00248 -0.00099 -0.00116 -0.00005 0.00109 0.00028 -0.00006 -0.00003 0.00032 0.00017 0.00054 -0.00056 -0.00009 -0.00016 0.00010 -0.00040 0.00199 -0.00050 -0.00083 0.00060 0.00006 0.00094 0.00036 -0.00004 -0.00069 -0.00113 -0.00366 0.00003 -0.00008 0.00175 0.00068 0.00040 -0.00011 0.00149 -0.00161 0.00075 -0.00121 -0.00006 0.00004 -0.00036 -0.00003 0.00052 0.00051 -0.00023 0.00032 0.00010 0.00112 -0.00128 0.00100 -0.00001 0.00021 0.00020 0.00073 0.00007 -0.00069 0.00014 0.00060 -0.00022 0.00053 0.00000 0.00378 0.00391 0.00061 0.00074 0.00196 0.00209 0.00018 0.00038 -0.00216 -0.00195 -0.00065 -0.00044 -0.00810 -0.00955 -0.00767 -0.00079 -0.00003 -0.00133 -0.00057 -0.00010 0.00108 -0.00028 0.00091 -0.00100 -0.00097 -0.00069 -0.00067 -0.00100 -0.00097 0.00064 -0.00336 0.00085 -0.00314 -0.00078 0.00167 0.00080 -0.00082 0.00163 0.00077 -0.00135 0.00110 0.00023 -0.00014 -0.00061 -0.00255 -0.00302 -0.00072 -0.00118 -0.00484 -0.00365 -0.00438 0.00539 0.00477 -0.00566 -0.00445 0.00603 0.00414 0.00478 0.00000 0.00087 -0.00044 0.00043 0.00129 0.00217 0.00923 0.00721 -0.00111 -0.00148 -0.00171 -0.00080 -0.00117 -0.00141 1.86627 1.82300 3.44650 3.50960 3.33459 3.45881 1.85674 1.86147 3.36837 3.51858 1.84662 1.85122 1.84864 3.50452 1.86356 1.85424 3.44257 3.38948 3.48363 3.43859 1.82298 3.45750 1.82422 1.84945 1.85669 1.82381 1.84875 1.84795 3.32620 1.82303 1.86676 1.86240 1.88696 1.83013 2.19496 2.21006 1.42421 2.88338 1.84452 1.66011 1.81093 1.65625 1.65341 1.81922 1.67264 1.70388 2.88277 1.75842 1.86139 1.98261 2.17857 1.41704 2.20249 1.68441 1.83287 1.91458 1.65030 1.82966 1.73948 1.60611 1.94868 1.83234 1.82982 1.80459 1.66445 2.91303 1.49813 2.24914 1.83222 2.17088 1.77926 1.86313 2.96578 2.94232 2.94304 2.94648 3.32889 3.07840 3.01932 2.97593 2.98421 3.01812 2.94627 3.06185 3.07945 3.06191 3.09639 2.86994 3.18291 3.17648 3.19137 3.25815 3.16855 3.04726 1.88544 -2.57077 -0.55904 1.26793 -2.01551 -0.18854 -2.08099 -0.41313 1.96227 -2.65306 -0.29079 1.37707 0.60793 2.78261 -1.25291 1.11118 -0.73193 -0.58252 -2.42563 0.51572 2.44139 -1.30556 0.62010 -0.46511 -2.30834 1.20245 -0.64078 2.94194 1.09871 -1.30593 0.63305 0.52151 2.46049 2.98783 -0.92205 1.16665 1.31268 -2.59721 -0.50851 -0.38509 1.98821 -2.20628 -0.52177 -2.39010 -2.80549 1.60936 0.90819 -0.96014 0.70190 2.78172 -1.26179 -0.18045 1.58693 -0.60511 1.27179 -0.83262 -3.13565 0.93477 -1.95807 -0.25189 -0.25894 1.44724 1.94680 -2.63021 1.51720 -0.32243 -2.10810 -0.59315 1.72493 -0.26615 1.24880 -2.71630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.004082 0.000944 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.318067e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.6965382847 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) -0.0267633542 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987600 0.000000 0.964685 1.566494 0.000000 5.187534 5.145107 6.128944 0.000000 4.843351 5.178850 5.690522 2.130452 0.000000 3.150363 3.663562 3.880062 3.115791 2.262694 0.000000 2.740365 1.764549 3.249169 5.230504 5.871446 4.775541 0.000000 3.145710 2.236999 3.695232 4.953039 5.860122 4.710847 0.979604 0.000000 4.063609 3.787573 4.976877 1.830130 3.284848 2.994906 3.645304 3.209051 0.000000 3.423190 3.342826 4.308337 2.151778 2.970316 2.109037 3.651237 3.281822 0.986182 0.000000 2.931202 2.092290 3.621564 4.606818 5.263996 4.517855 0.978295 1.540340 3.208010 3.348799 0.000000 3.776030 3.413335 4.718752 2.146487 3.345194 3.230261 3.131423 2.915520 0.981235 1.552713 2.493987 0.000000 4.338156 4.833079 5.102538 2.957639 0.985030 1.861423 5.790255 5.881597 3.729086 3.204811 5.256696 3.716755 0.000000 5.086536 5.671789 5.768379 3.673235 1.563723 2.537808 6.720642 6.824072 4.626510 4.087692 6.199610 4.662187 0.964684 0.000000 5.802952 5.870313 6.730697 0.982558 1.782791 3.419879 6.081286 5.874075 2.798904 2.987545 5.410814 3.025711 2.753327 3.265526 0.000000 6.210868 6.206900 7.157486 1.545533 2.295055 4.132900 6.259417 6.129880 3.230730 3.595116 5.483345 3.214498 3.231569 3.723690 0.965336 0.000000 2.792249 3.208418 3.481811 3.410574 3.093948 0.977224 4.290196 4.103239 2.777697 1.793314 4.205677 3.135457 2.817330 3.510241 3.924744 4.664987 0.000000 1.823007 2.327857 2.510466 3.985585 3.623889 1.550041 3.641540 3.612023 3.092813 2.183032 3.650933 3.203490 3.208919 3.943818 4.554852 5.176361 0.978737 0.000000 4.372493 3.680677 4.975669 4.582821 5.953374 4.891639 2.821113 1.854379 2.792070 3.040450 3.090181 3.026141 6.183775 7.096477 5.562576 5.942839 4.173678 4.078972 0.000000 4.152074 3.582320 4.891039 3.602456 5.024383 4.144874 2.959237 2.129979 1.821742 2.157465 2.957292 2.181274 5.321409 6.229810 4.581348 4.983536 3.528132 3.577478 0.982517 0.000000 4.416486 3.846248 4.913363 4.971151 6.201261 4.868927 3.332145 2.388090 3.224387 3.232055 3.751572 3.633201 6.363175 7.227544 5.925040 6.429936 4.031630 3.976968 0.965120 1.545030 0.000000 2.817917 3.161573 3.525874 4.244365 3.303633 3.064814 4.093925 4.621762 4.061617 3.685583 3.524523 3.456720 2.802720 3.487898 4.488602 4.581444 3.524983 3.086055 5.730723 5.126171 6.100095 0.000000 3.200708 3.643995 3.958312 3.661185 2.400152 2.402450 4.627615 4.990474 3.792192 3.338882 4.056436 3.363481 1.829362 2.522650 3.778280 3.972556 3.072193 2.889192 5.818207 5.099984 6.125511 0.978327 0.000000 1.856768 2.316257 2.553100 4.504136 3.721896 2.827587 3.535410 4.065578 3.967481 3.453946 3.173225 3.451730 3.159167 3.881833 4.892870 5.124890 3.057530 2.406230 5.253406 4.752399 5.523726 0.977915 1.550385 0.000000 3.679281 3.232584 4.549977 3.493137 4.054720 4.121357 2.799703 3.134285 2.795516 3.114521 1.842760 1.819432 4.209642 5.122508 4.108811 3.963259 4.191336 3.898698 4.088483 3.534761 4.810593 2.733497 3.099455 2.922797 0.000000 4.576582 4.127250 5.416697 3.856177 4.466951 4.909683 3.537697 3.895687 3.459407 3.915308 2.559952 2.494234 4.711967 5.565770 4.350924 3.988860 5.070593 4.826112 4.789833 4.249396 5.586433 3.257251 3.630119 3.641012 0.964708 0.000000 3.248582 3.049179 4.110429 3.577902 3.585070 3.630577 3.156113 3.611881 3.121944 3.167872 2.306106 2.243720 3.554470 4.425745 4.051041 3.964370 3.854689 3.504872 4.670762 4.073721 5.267460 1.760629 2.202080 2.091844 0.987804 1.567094 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2214,2.0886,-.8771;-1.891,1.5651,-.3742;-1.697,2.813,-1.3011;1.7682,-1.9965,.2562;2.9468,-.2705,-.1567;1.3781,.4672,-1.6109;-2.8163,.4869,.6722;-2.9034,-.3526,.1749;-.0062,-1.7076,-.0865;.1526,-1.0458,-.8002;-2.0799,.3146,1.2926;-.1562,-1.1645,.7168;2.8535,.6514,-.4911;3.7306,.9307,-.7796;2.7429,-1.9601,.3743;2.8817,-2.0196,1.3277;.5205,.2244,-2.0116;-.1007,.9201,-1.7149;-2.7265,-2.0097,-.6383;-1.7533,-2.0122,-.5032;-2.8454,-1.9553,-1.5946;.9332,2.1086,.9388;1.6556,1.6574,.4574;.2295,2.2366,.2719;-.4321,.0255,2.0652;-.22,-.1425,2.9912;.1231,.7913,1.7804; 0.8835041 0.6174096 0.5178081 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= 1.52D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.329301862472 -688.329301862 1 6.859574169686e+02 -2.848239245874e+03 8.632730553102e+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. 8222 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952182. 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= 3.95D+01 1.41D+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= 1.18D+00 1.30D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.22D-02 1.23D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.42D-05 7.04D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.17D-08 1.83D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.68D-11 6.76D-07. 5 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.98D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.868 0.536 98.838 1.491 -2.134 97.326 95.620 0.249 90.588 1.992 -2.342 91.388 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4393.700S Fri Sep 30 22:05:39 2022 -19.12955 -19.12884 -19.12829 -19.12607 -19.12276 -19.11918 -19.11560 -19.11477 -19.11405 -1.02913 -1.02131 -1.01732 -1.01499 -1.00923 -1.00662 -1.00035 -0.99294 -0.99219 -0.54663 -0.54310 -0.53723 -0.53219 -0.52888 -0.52655 -0.52457 -0.52145 -0.51939 -0.44570 -0.43262 -0.41134 -0.40816 -0.40158 -0.39244 -0.39083 -0.38314 -0.36769 -0.33130 -0.32969 -0.32694 -0.32584 -0.32294 -0.31936 -0.31811 -0.31636 -0.31500 0.00486 0.03750 0.04708 0.05296 0.07192 0.08411 0.09444 0.10222 0.10817 0.11510 0.12735 0.13473 0.13969 0.14593 0.15394 0.15687 0.16073 0.16724 0.17781 0.18086 0.18761 0.19602 0.19771 0.20707 0.21542 0.21642 0.22125 0.22638 0.23445 0.24315 0.24910 0.25132 0.26093 0.26418 0.26846 0.27116 0.27484 0.27709 0.28089 0.28350 0.28733 0.29231 0.29857 0.31166 0.32461 0.34749 0.39919 0.41709 0.42730 0.44034 0.45834 0.47461 0.49521 0.50917 0.51023 0.52381 0.52990 0.53783 0.54643 0.56428 0.57113 0.57620 0.58717 0.59612 0.61264 0.61660 0.62844 0.65265 0.66325 0.66496 0.68309 0.69363 0.91655 0.92498 0.95217 0.95919 0.96681 0.97760 0.99604 1.00593 1.01449 1.02195 1.03933 1.04195 1.04541 1.05465 1.05888 1.06192 1.07038 1.07411 1.08245 1.08924 1.09202 1.09755 1.10995 1.11488 1.13661 1.15229 1.21158 1.23570 1.24533 1.26073 1.27250 1.27791 1.29546 1.29979 1.30814 1.31906 1.33686 1.34242 1.35256 1.36872 1.38355 1.39611 1.42060 1.42202 1.44233 1.46047 1.46796 1.49255 1.50521 1.51062 1.53491 1.54694 1.55138 1.56971 1.57921 1.58292 1.61448 1.62691 1.65655 1.66859 1.67903 1.69298 1.71304 1.73064 1.73364 1.75388 1.75787 1.78100 1.78516 1.81228 1.81838 1.85062 2.02401 2.03347 2.04927 2.06463 2.07468 2.14603 2.18748 2.22661 2.29333 2.31133 2.34612 2.36201 2.36658 2.38547 2.41065 2.44268 2.45161 2.51312 2.52343 2.53346 2.55412 2.57653 2.60667 2.67799 2.69746 2.71015 2.71933 2.72850 2.73371 2.74342 2.76489 2.78373 2.81119 2.82260 2.85101 2.87667 3.06447 3.07015 3.07365 3.08767 3.09306 3.11069 3.11615 3.12817 3.13645 3.13839 3.14526 3.16120 3.16996 3.17969 3.18619 3.19401 3.20926 3.21363 3.30557 3.31047 3.31448 3.31724 3.32497 3.33987 3.35481 3.37044 3.38913 3.69782 3.70640 3.70849 3.71256 3.72604 3.74135 3.74891 3.75273 3.80193 3.90917 3.91487 3.92018 3.92427 3.92882 3.93264 3.94461 3.95073 3.95978 5.00062 5.00448 5.01429 5.02074 5.02626 5.03632 5.04119 5.06651 5.22779 5.34189 5.38563 5.40365 5.42070 5.43788 5.45899 5.46203 5.50697 5.51107 5.65260 5.65651 5.66405 5.67506 5.68345 5.69214 5.71032 5.76886 5.79563 49.87035 49.88877 49.90683 49.91437 49.92338 49.93451 49.94801 49.95275 49.99275 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 -0.766313 0.396971 0.360810 0.408184 0.414298 0.364877 -0.740267 0.391692 -0.803443 0.397549 0.358616 0.399559 -0.771356 0.355462 -0.719895 0.314230 -0.739629 0.377061 -0.733284 0.410703 0.314649 -0.728037 0.389928 0.365441 -0.749893 0.352703 0.379383 -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 -0.008531 0.010040 -0.006336 -0.001596 0.002520 0.002309 -0.007932 0.027332 -0.017806 -0.00000 1.47792507e+00 7.97796984e-01 5.40562271e-01 1.02867939e+02 5.35898573e-01 9.88383197e+01 1.49088612e+00 -2.13360895e+00 9.73264777e+01 -11.7450 -0.0003 0.0012 0.0015 10.3866 11.7231 47.0610 51.8845 54.1526 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 46.9982 51.7396 54.0876 60.2540 68.4565 77.8440 88.5874 98.2123 148.0432 150.8845 166.5683 179.6256 184.6129 193.3855 206.6666 210.0901 211.0101 223.5221 228.1738 236.2146 239.6691 246.6935 249.0802 264.3402 276.9915 289.0142 405.0870 408.7718 426.4628 444.8611 477.6388 504.9545 527.6876 546.8780 583.6699 610.5586 617.6291 658.5336 690.3434 710.8417 718.5146 742.1888 752.5861 771.6408 798.1027 824.2779 855.5601 918.4826 1596.3606 1602.1069 1606.0384 1624.9892 1628.3061 1632.9079 1649.1692 1657.7096 1666.0034 3315.1905 3329.1087 3352.0246 3379.8763 3430.1753 3454.1967 3501.8036 3515.3252 3522.6780 3533.1000 3551.8057 3556.0068 3581.0102 3828.1450 3830.1560 3834.8411 3835.5282 3836.5728 5.4946 6.1574 6.0124 5.8382 6.5854 7.1823 6.5738 6.7599 1.5702 4.7898 2.1120 3.9122 4.1759 4.1286 3.4952 4.8129 5.3940 5.9135 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-0.000007799 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2896,-1.1575,-.2446;2.4736,-.1961,-.1132;3.134,-1.5758,-.4513;-2.6231,.5065,-.1609;-2.5017,-1.5615,.3366;-.6993,-1.7921,-1.0117;2.4895,1.5296,.2547;2.0948,1.9695,-.5265;-1.0081,1.1713,-.7079;-.6858,.3158,-1.0778;1.7519,1.4885,.8961;-.6243,1.2035,.1946;-1.8514,-2.301,.359;-2.3631,-3.1187,.3713;-3.3884,-.0263,.1487;-3.6065,.3311,1.0185;-.1296,-1.2965,-1.632;.7597,-1.3135,-1.2236;1.0246,2.7086,-1.8483;.236,2.2114,-1.538;1.2239,2.3423,-2.7187;.4448,-1.6492,1.828;-.3653,-1.9399,1.3629;1.1333,-1.6147,1.1343;.2056,1.0738,1.8085;-.1337,1.455,2.6272;.2413,.0958,1.9433; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2896,-1.1575,-.2446;2.4736,-.1961,-.1132;3.134,-1.5758,-.4513;-2.6231,.5065,-.1609;-2.5017,-1.5615,.3366;-.6993,-1.7921,-1.0117;2.4895,1.5296,.2547;2.0948,1.9695,-.5265;-1.0081,1.1713,-.7079;-.6858,.3158,-1.0778;1.7519,1.4885,.8961;-.6243,1.2035,.1946;-1.8514,-2.301,.359;-2.3631,-3.1187,.3713;-3.3884,-.0263,.1487;-3.6065,.3311,1.0185;-.1296,-1.2965,-1.632;.7597,-1.3135,-1.2236;1.0246,2.7086,-1.8483;.236,2.2114,-1.538;1.2239,2.3423,-2.7187;.4448,-1.6492,1.828;-.3653,-1.9399,1.3629;1.1333,-1.6147,1.1343;.2056,1.0737,1.8085;-.1337,1.455,2.6272;.2413,.0958,1.9433; 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 CONF16 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 45 610.6965382847 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) -0.0267633542 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987600 0.000000 0.964685 1.566494 0.000000 5.187534 5.145107 6.128944 0.000000 4.843351 5.178850 5.690522 2.130452 0.000000 3.150363 3.663562 3.880062 3.115791 2.262694 0.000000 2.740365 1.764549 3.249169 5.230504 5.871446 4.775541 0.000000 3.145710 2.236999 3.695232 4.953039 5.860122 4.710847 0.979604 0.000000 4.063609 3.787573 4.976877 1.830130 3.284848 2.994906 3.645304 3.209051 0.000000 3.423190 3.342826 4.308337 2.151778 2.970316 2.109037 3.651237 3.281822 0.986182 0.000000 2.931202 2.092290 3.621564 4.606818 5.263996 4.517855 0.978295 1.540340 3.208010 3.348799 0.000000 3.776030 3.413335 4.718752 2.146487 3.345194 3.230261 3.131423 2.915520 0.981235 1.552713 2.493987 0.000000 4.338156 4.833079 5.102538 2.957639 0.985030 1.861423 5.790255 5.881597 3.729086 3.204811 5.256696 3.716755 0.000000 5.086536 5.671789 5.768379 3.673235 1.563723 2.537808 6.720642 6.824072 4.626510 4.087692 6.199610 4.662187 0.964684 0.000000 5.802952 5.870313 6.730697 0.982558 1.782791 3.419879 6.081286 5.874075 2.798904 2.987545 5.410814 3.025711 2.753327 3.265526 0.000000 6.210868 6.206900 7.157486 1.545533 2.295055 4.132900 6.259417 6.129880 3.230730 3.595116 5.483345 3.214498 3.231569 3.723690 0.965336 0.000000 2.792249 3.208418 3.481811 3.410574 3.093948 0.977224 4.290196 4.103239 2.777697 1.793314 4.205677 3.135457 2.817330 3.510241 3.924744 4.664987 0.000000 1.823007 2.327857 2.510466 3.985585 3.623889 1.550041 3.641540 3.612023 3.092813 2.183032 3.650933 3.203490 3.208919 3.943818 4.554852 5.176361 0.978737 0.000000 4.372493 3.680677 4.975669 4.582821 5.953374 4.891639 2.821113 1.854379 2.792070 3.040450 3.090181 3.026141 6.183775 7.096477 5.562576 5.942839 4.173678 4.078972 0.000000 4.152074 3.582320 4.891039 3.602456 5.024383 4.144874 2.959237 2.129979 1.821742 2.157465 2.957292 2.181274 5.321409 6.229810 4.581348 4.983536 3.528132 3.577478 0.982517 0.000000 4.416486 3.846248 4.913363 4.971151 6.201261 4.868927 3.332145 2.388090 3.224387 3.232055 3.751572 3.633201 6.363175 7.227544 5.925040 6.429936 4.031630 3.976968 0.965120 1.545030 0.000000 2.817917 3.161573 3.525874 4.244365 3.303633 3.064814 4.093925 4.621762 4.061617 3.685583 3.524523 3.456720 2.802720 3.487898 4.488602 4.581444 3.524983 3.086055 5.730723 5.126171 6.100095 0.000000 3.200708 3.643995 3.958312 3.661185 2.400152 2.402450 4.627615 4.990474 3.792192 3.338882 4.056436 3.363481 1.829362 2.522650 3.778280 3.972556 3.072193 2.889192 5.818207 5.099984 6.125511 0.978327 0.000000 1.856768 2.316257 2.553100 4.504136 3.721896 2.827587 3.535410 4.065578 3.967481 3.453946 3.173225 3.451730 3.159167 3.881833 4.892870 5.124890 3.057530 2.406230 5.253406 4.752399 5.523726 0.977915 1.550385 0.000000 3.679281 3.232584 4.549977 3.493137 4.054720 4.121357 2.799703 3.134285 2.795516 3.114521 1.842760 1.819432 4.209642 5.122508 4.108811 3.963259 4.191336 3.898698 4.088483 3.534761 4.810593 2.733497 3.099455 2.922797 0.000000 4.576582 4.127250 5.416697 3.856177 4.466951 4.909683 3.537697 3.895687 3.459407 3.915308 2.559952 2.494234 4.711967 5.565770 4.350924 3.988860 5.070593 4.826112 4.789833 4.249396 5.586433 3.257251 3.630119 3.641012 0.964708 0.000000 3.248582 3.049179 4.110429 3.577902 3.585070 3.630577 3.156113 3.611881 3.121944 3.167872 2.306106 2.243720 3.554470 4.425745 4.051041 3.964370 3.854689 3.504872 4.670762 4.073721 5.267460 1.760629 2.202080 2.091844 0.987804 1.567094 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2214,2.0886,-.8771;-1.891,1.5651,-.3742;-1.697,2.813,-1.3011;1.7682,-1.9965,.2562;2.9468,-.2705,-.1567;1.3781,.4672,-1.6109;-2.8163,.4869,.6722;-2.9034,-.3526,.1749;-.0062,-1.7076,-.0865;.1526,-1.0458,-.8002;-2.0799,.3146,1.2926;-.1562,-1.1645,.7168;2.8535,.6514,-.4911;3.7306,.9307,-.7796;2.7429,-1.9601,.3743;2.8817,-2.0196,1.3277;.5205,.2244,-2.0116;-.1007,.9201,-1.7149;-2.7265,-2.0097,-.6383;-1.7533,-2.0122,-.5032;-2.8454,-1.9553,-1.5946;.9332,2.1086,.9388;1.6556,1.6574,.4574;.2295,2.2366,.2719;-.4321,.0255,2.0652;-.22,-.1425,2.9912;.1231,.7913,1.7804; 0.8835041 0.6174096 0.5178081 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= 1.52D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.329301862471 -688.329301862 1 6.859574173522e+02 -2.848239245982e+03 8.632730550343e+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. PT67.900S Fri Sep 30 22:05:48 2022 -19.12955 -19.12884 -19.12829 -19.12607 -19.12276 -19.11918 -19.11560 -19.11477 -19.11405 -1.02913 -1.02131 -1.01732 -1.01499 -1.00923 -1.00662 -1.00035 -0.99294 -0.99219 -0.54663 -0.54310 -0.53723 -0.53219 -0.52888 -0.52655 -0.52457 -0.52145 -0.51939 -0.44570 -0.43262 -0.41134 -0.40816 -0.40158 -0.39244 -0.39083 -0.38314 -0.36769 -0.33130 -0.32969 -0.32694 -0.32584 -0.32294 -0.31936 -0.31811 -0.31636 -0.31500 0.00486 0.03750 0.04708 0.05296 0.07192 0.08411 0.09444 0.10222 0.10817 0.11510 0.12735 0.13473 0.13969 0.14593 0.15394 0.15687 0.16073 0.16724 0.17781 0.18086 0.18761 0.19602 0.19771 0.20707 0.21542 0.21642 0.22125 0.22638 0.23445 0.24315 0.24910 0.25132 0.26093 0.26418 0.26846 0.27116 0.27484 0.27709 0.28089 0.28350 0.28733 0.29231 0.29857 0.31166 0.32461 0.34749 0.39919 0.41709 0.42730 0.44034 0.45834 0.47461 0.49521 0.50917 0.51023 0.52381 0.52990 0.53783 0.54643 0.56428 0.57113 0.57620 0.58717 0.59612 0.61264 0.61660 0.62844 0.65265 0.66325 0.66496 0.68309 0.69363 0.91655 0.92498 0.95217 0.95919 0.96681 0.97760 0.99604 1.00593 1.01449 1.02195 1.03933 1.04195 1.04541 1.05465 1.05888 1.06192 1.07038 1.07411 1.08245 1.08924 1.09202 1.09755 1.10995 1.11488 1.13661 1.15229 1.21158 1.23570 1.24533 1.26073 1.27250 1.27791 1.29546 1.29979 1.30814 1.31906 1.33686 1.34242 1.35256 1.36872 1.38355 1.39611 1.42060 1.42202 1.44233 1.46047 1.46796 1.49255 1.50521 1.51062 1.53491 1.54694 1.55138 1.56971 1.57921 1.58292 1.61448 1.62691 1.65655 1.66859 1.67903 1.69298 1.71304 1.73064 1.73364 1.75388 1.75787 1.78100 1.78516 1.81228 1.81838 1.85062 2.02401 2.03347 2.04927 2.06463 2.07468 2.14603 2.18748 2.22661 2.29333 2.31133 2.34612 2.36201 2.36658 2.38547 2.41065 2.44268 2.45161 2.51312 2.52343 2.53346 2.55412 2.57653 2.60667 2.67799 2.69746 2.71015 2.71933 2.72850 2.73371 2.74342 2.76489 2.78373 2.81119 2.82260 2.85101 2.87667 3.06447 3.07015 3.07365 3.08767 3.09306 3.11069 3.11615 3.12817 3.13645 3.13839 3.14526 3.16120 3.16996 3.17969 3.18619 3.19401 3.20926 3.21363 3.30557 3.31047 3.31448 3.31724 3.32497 3.33987 3.35481 3.37044 3.38913 3.69782 3.70640 3.70849 3.71256 3.72604 3.74135 3.74891 3.75273 3.80193 3.90917 3.91487 3.92018 3.92427 3.92882 3.93264 3.94461 3.95073 3.95978 5.00062 5.00448 5.01429 5.02074 5.02626 5.03632 5.04119 5.06651 5.22779 5.34189 5.38563 5.40365 5.42070 5.43788 5.45899 5.46203 5.50697 5.51107 5.65260 5.65651 5.66405 5.67506 5.68345 5.69214 5.71032 5.76886 5.79563 49.87035 49.88877 49.90683 49.91437 49.92338 49.93451 49.94801 49.95275 49.99275 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 -0.766313 0.396971 0.360810 0.408184 0.414298 0.364877 -0.740267 0.391692 -0.803443 0.397549 0.358616 0.399559 -0.771356 0.355462 -0.719895 0.314230 -0.739629 0.377061 -0.733284 0.410703 0.314649 -0.728037 0.389928 0.365441 -0.749893 0.352703 0.379383 -0.00000 3.7565 2.0278 1.3740 4.4845 -63.1350 -70.7169 -54.4372 -3.1450 12.0678 -11.0606 -0.3720 -7.9539 8.3259 -3.1450 12.0678 -11.0606 100.1397 34.6286 49.4067 -14.2230 33.4309 -30.8339 -5.2244 -16.3867 -21.6446 -16.0357 -1424.6335 -963.0356 -462.4510 55.7635 84.1665 -85.0929 -87.6420 56.5157 -22.9335 -442.7340 -271.4975 -204.4675 -56.0467 43.6866 -8.6951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3293019 RMSD=4.366e-10 Dipole=-0.7438815,-1.1854313,1.0744035 Quadrupole=1.7938187,-3.3068419,1.5130232,-3.387189,-12.129316,4.8431034 PG=C01 [X(H18O9)] 0 2.2896028413 -1.157510572 -0.2446215373 0 2.4735802867 -0.1961346139 -0.1132317154 0 3.1339549666 -1.5758241651 -0.4512622789 0 -2.6231075027 0.5064544345 -0.1609072027 0 -2.5017394082 -1.5615263099 0.3366369873 0 -0.6993268693 -1.7921176244 -1.0116659355 0 2.489494024 1.5295509721 0.2547206256 0 2.0947829778 1.9694825498 -0.5264885015 0 -1.0081198282 1.1712960355 -0.707877714 0 -0.6858318584 0.3158376047 -1.0778467864 0 1.7519342298 1.4885395391 0.8961132174 0 -0.6243301409 1.2035215249 0.1946128258 0 -1.8513735364 -2.3009908749 0.3590020806 0 -2.3630505203 -3.1187008883 0.3713270978 0 -3.3884294486 -0.0263436714 0.1486538261 0 -3.6064605031 0.331082515 1.0184718151 0 -0.1296243855 -1.2964833941 -1.6319506397 0 0.7596776649 -1.3135476307 -1.223567852 0 1.024583117 2.7085881575 -1.8482743106 0 0.2359910393 2.2113961337 -1.5380135925 0 1.2239465754 2.3423292885 -2.7186566651 0 0.4448181261 -1.6491875801 1.8279801081 0 -0.3652835808 -1.9399026931 1.3628529409 0 1.1332800195 -1.6146642907 1.1343325132 0 0.2055822677 1.0737504945 1.8085327899 0 -0.1337317305 1.4550488976 2.6271528526 0 0.2413402168 0.0958370994 1.9433059324 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2896,-1.1575,-.2446;2.4736,-.1961,-.1132;3.134,-1.5758,-.4513;-2.6231,.5065,-.1609;-2.5017,-1.5615,.3366;-.6993,-1.7921,-1.0117;2.4895,1.5296,.2547;2.0948,1.9695,-.5265;-1.0081,1.1713,-.7079;-.6858,.3158,-1.0778;1.7519,1.4885,.8961;-.6243,1.2035,.1946;-1.8514,-2.301,.359;-2.3631,-3.1187,.3713;-3.3884,-.0263,.1487;-3.6065,.3311,1.0185;-.1296,-1.2965,-1.632;.7597,-1.3135,-1.2236;1.0246,2.7086,-1.8483;.236,2.2114,-1.538;1.2239,2.3423,-2.7187;.4448,-1.6492,1.828;-.3653,-1.9399,1.3629;1.1333,-1.6147,1.1343;.2056,1.0737,1.8085;-.1337,1.455,2.6272;.2413,.0958,1.9433; 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 CONF16 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 45 610.6965382847 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) -0.0267633542 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987600 0.000000 0.964685 1.566494 0.000000 5.187534 5.145107 6.128944 0.000000 4.843351 5.178850 5.690522 2.130452 0.000000 3.150363 3.663562 3.880062 3.115791 2.262694 0.000000 2.740365 1.764549 3.249169 5.230504 5.871446 4.775541 0.000000 3.145710 2.236999 3.695232 4.953039 5.860122 4.710847 0.979604 0.000000 4.063609 3.787573 4.976877 1.830130 3.284848 2.994906 3.645304 3.209051 0.000000 3.423190 3.342826 4.308337 2.151778 2.970316 2.109037 3.651237 3.281822 0.986182 0.000000 2.931202 2.092290 3.621564 4.606818 5.263996 4.517855 0.978295 1.540340 3.208010 3.348799 0.000000 3.776030 3.413335 4.718752 2.146487 3.345194 3.230261 3.131423 2.915520 0.981235 1.552713 2.493987 0.000000 4.338156 4.833079 5.102538 2.957639 0.985030 1.861423 5.790255 5.881597 3.729086 3.204811 5.256696 3.716755 0.000000 5.086536 5.671789 5.768379 3.673235 1.563723 2.537808 6.720642 6.824072 4.626510 4.087692 6.199610 4.662187 0.964684 0.000000 5.802952 5.870313 6.730697 0.982558 1.782791 3.419879 6.081286 5.874075 2.798904 2.987545 5.410814 3.025711 2.753327 3.265526 0.000000 6.210868 6.206900 7.157486 1.545533 2.295055 4.132900 6.259417 6.129880 3.230730 3.595116 5.483345 3.214498 3.231569 3.723690 0.965336 0.000000 2.792249 3.208418 3.481811 3.410574 3.093948 0.977224 4.290196 4.103239 2.777697 1.793314 4.205677 3.135457 2.817330 3.510241 3.924744 4.664987 0.000000 1.823007 2.327857 2.510466 3.985585 3.623889 1.550041 3.641540 3.612023 3.092813 2.183032 3.650933 3.203490 3.208919 3.943818 4.554852 5.176361 0.978737 0.000000 4.372493 3.680677 4.975669 4.582821 5.953374 4.891639 2.821113 1.854379 2.792070 3.040450 3.090181 3.026141 6.183775 7.096477 5.562576 5.942839 4.173678 4.078972 0.000000 4.152074 3.582320 4.891039 3.602456 5.024383 4.144874 2.959237 2.129979 1.821742 2.157465 2.957292 2.181274 5.321409 6.229810 4.581348 4.983536 3.528132 3.577478 0.982517 0.000000 4.416486 3.846248 4.913363 4.971151 6.201261 4.868927 3.332145 2.388090 3.224387 3.232055 3.751572 3.633201 6.363175 7.227544 5.925040 6.429936 4.031630 3.976968 0.965120 1.545030 0.000000 2.817917 3.161573 3.525874 4.244365 3.303633 3.064814 4.093925 4.621762 4.061617 3.685583 3.524523 3.456720 2.802720 3.487898 4.488602 4.581444 3.524983 3.086055 5.730723 5.126171 6.100095 0.000000 3.200708 3.643995 3.958312 3.661185 2.400152 2.402450 4.627615 4.990474 3.792192 3.338882 4.056436 3.363481 1.829362 2.522650 3.778280 3.972556 3.072193 2.889192 5.818207 5.099984 6.125511 0.978327 0.000000 1.856768 2.316257 2.553100 4.504136 3.721896 2.827587 3.535410 4.065578 3.967481 3.453946 3.173225 3.451730 3.159167 3.881833 4.892870 5.124890 3.057530 2.406230 5.253406 4.752399 5.523726 0.977915 1.550385 0.000000 3.679281 3.232584 4.549977 3.493137 4.054720 4.121357 2.799703 3.134285 2.795516 3.114521 1.842760 1.819432 4.209642 5.122508 4.108811 3.963259 4.191336 3.898698 4.088483 3.534761 4.810593 2.733497 3.099455 2.922797 0.000000 4.576582 4.127250 5.416697 3.856177 4.466951 4.909683 3.537697 3.895687 3.459407 3.915308 2.559952 2.494234 4.711967 5.565770 4.350924 3.988860 5.070593 4.826112 4.789833 4.249396 5.586433 3.257251 3.630119 3.641012 0.964708 0.000000 3.248582 3.049179 4.110429 3.577902 3.585070 3.630577 3.156113 3.611881 3.121944 3.167872 2.306106 2.243720 3.554470 4.425745 4.051041 3.964370 3.854689 3.504872 4.670762 4.073721 5.267460 1.760629 2.202080 2.091844 0.987804 1.567094 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2214,2.0886,-.8771;-1.891,1.5651,-.3742;-1.697,2.813,-1.3011;1.7682,-1.9965,.2562;2.9468,-.2705,-.1567;1.3781,.4672,-1.6109;-2.8163,.4869,.6722;-2.9034,-.3526,.1749;-.0062,-1.7076,-.0865;.1526,-1.0458,-.8002;-2.0799,.3146,1.2926;-.1562,-1.1645,.7168;2.8535,.6514,-.4911;3.7306,.9307,-.7796;2.7429,-1.9601,.3743;2.8817,-2.0196,1.3277;.5205,.2244,-2.0116;-.1007,.9201,-1.7149;-2.7265,-2.0097,-.6383;-1.7533,-2.0122,-.5032;-2.8454,-1.9553,-1.5946;.9332,2.1086,.9388;1.6556,1.6574,.4574;.2295,2.2366,.2719;-.4321,.0255,2.0652;-.22,-.1425,2.9912;.1231,.7913,1.7804; 0.8835041 0.6174096 0.5178081 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= 1.52D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.329301862472 -688.329301862 1 6.859574173522e+02 -2.848239245982e+03 8.632730550343e+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 7.8304 158.34 0.0203 0.000 45 46 0.69297 -688.041541450 2 Singlet-A 7.8934 157.07 0.0399 0.000 43 46 0.37228 44 46 0.56752 3 Singlet-A 7.9217 156.51 0.0453 0.000 42 46 -0.16607 43 46 0.54884 44 46 -0.35279 44 47 0.12933 4 Singlet-A 7.9608 155.74 0.0871 0.000 42 46 0.67018 43 46 0.12770 44 46 -0.10155 5 Singlet-A 8.0483 154.05 0.0679 0.000 38 46 -0.11037 39 46 0.16065 40 46 -0.10478 41 46 0.61507 41 47 -0.13444 43 46 0.13921 6 Singlet-A 8.0857 153.34 0.0644 0.000 40 46 0.65600 40 47 0.12184 7 Singlet-A 8.1199 152.69 0.0683 0.000 39 46 0.64773 41 46 -0.16757 8 Singlet-A 8.1906 151.37 0.0599 0.000 38 46 0.66373 41 47 -0.10119 9 Singlet-A 8.2567 150.16 0.1875 0.000 37 46 0.66008 39 47 -0.12782 10 Singlet-A 8.8254 140.49 0.0226 0.000 41 46 0.15882 41 47 0.17750 41 48 0.10984 41 49 -0.12718 44 46 0.16754 44 47 0.53939 44 48 0.15260 44 49 -0.17196 11 Singlet-A 8.8358 140.32 0.0015 0.000 45 47 0.68958 12 Singlet-A 8.9418 138.66 0.0284 0.000 43 47 0.63682 44 47 -0.13796 13 Singlet-A 8.9794 138.08 0.0073 0.000 40 46 -0.10351 40 47 0.13384 41 47 0.39731 42 47 -0.38266 43 46 0.10013 44 47 -0.25668 44 48 0.15998 14 Singlet-A 8.9915 137.89 0.0135 0.000 40 47 0.10639 41 47 0.26649 42 47 0.54517 44 47 -0.15902 45 48 -0.15335 15 Singlet-A 9.0523 136.96 0.0190 0.000 37 46 -0.17302 37 48 0.12872 39 47 -0.30284 39 48 0.12587 39 50 0.10114 40 47 -0.33939 41 47 0.15744 42 47 0.10137 45 48 0.34241 16 Singlet-A 9.0750 136.62 0.0058 0.000 39 47 0.11546 40 47 0.33328 45 48 0.55986 17 Singlet-A 9.0921 136.37 0.0244 0.000 37 47 0.13219 39 47 0.39040 39 48 -0.19437 40 46 0.12792 40 47 -0.28827 43 47 -0.16203 43 48 -0.20080 44 48 0.11275 45 48 0.13987 18 Singlet-A 9.1177 135.98 0.0086 0.000 36 46 -0.10750 37 47 0.34224 37 50 -0.11066 38 47 -0.22856 39 46 0.14329 39 47 -0.11926 39 48 -0.17366 40 48 -0.20587 41 47 -0.12625 41 48 -0.15305 44 48 0.26229 19 Singlet-A 9.1411 135.63 0.0028 0.000 36 46 -0.22169 37 47 -0.19183 38 47 0.13954 39 48 0.14416 40 48 0.11812 41 47 -0.12715 41 48 -0.15358 42 48 -0.19088 43 48 -0.22419 44 48 0.40928 20 Singlet-A 9.1631 135.31 0.0141 0.000 37 47 -0.10414 38 49 0.11011 39 47 0.16875 40 47 -0.11784 40 48 0.11078 41 47 -0.10193 43 48 0.55686 44 48 0.19966 PT4298S Fri Sep 30 22:14:47 2022 -19.12955 -19.12884 -19.12829 -19.12607 -19.12276 -19.11918 -19.11560 -19.11477 -19.11405 -1.02913 -1.02131 -1.01732 -1.01499 -1.00923 -1.00662 -1.00035 -0.99294 -0.99219 -0.54663 -0.54310 -0.53723 -0.53219 -0.52888 -0.52655 -0.52457 -0.52145 -0.51939 -0.44570 -0.43262 -0.41134 -0.40816 -0.40158 -0.39244 -0.39083 -0.38314 -0.36769 -0.33130 -0.32969 -0.32694 -0.32584 -0.32294 -0.31936 -0.31811 -0.31636 -0.31500 0.00486 0.03750 0.04708 0.05296 0.07192 0.08411 0.09444 0.10222 0.10817 0.11510 0.12735 0.13473 0.13969 0.14593 0.15394 0.15687 0.16073 0.16724 0.17781 0.18086 0.18761 0.19602 0.19771 0.20707 0.21542 0.21642 0.22125 0.22638 0.23445 0.24315 0.24910 0.25132 0.26093 0.26418 0.26846 0.27116 0.27484 0.27709 0.28089 0.28350 0.28733 0.29231 0.29857 0.31166 0.32461 0.34749 0.39919 0.41709 0.42730 0.44034 0.45834 0.47461 0.49521 0.50917 0.51023 0.52381 0.52990 0.53783 0.54643 0.56428 0.57113 0.57620 0.58717 0.59612 0.61264 0.61660 0.62844 0.65265 0.66325 0.66496 0.68309 0.69363 0.91655 0.92498 0.95217 0.95919 0.96681 0.97760 0.99604 1.00593 1.01449 1.02195 1.03933 1.04195 1.04541 1.05465 1.05888 1.06192 1.07038 1.07411 1.08245 1.08924 1.09202 1.09755 1.10995 1.11488 1.13661 1.15229 1.21158 1.23570 1.24533 1.26073 1.27250 1.27791 1.29546 1.29979 1.30814 1.31906 1.33686 1.34242 1.35256 1.36872 1.38355 1.39611 1.42060 1.42202 1.44233 1.46047 1.46796 1.49255 1.50521 1.51062 1.53491 1.54694 1.55138 1.56971 1.57921 1.58292 1.61448 1.62691 1.65655 1.66859 1.67903 1.69298 1.71304 1.73064 1.73364 1.75388 1.75787 1.78100 1.78516 1.81228 1.81838 1.85062 2.02401 2.03347 2.04927 2.06463 2.07468 2.14603 2.18748 2.22661 2.29333 2.31133 2.34612 2.36201 2.36658 2.38547 2.41065 2.44268 2.45161 2.51312 2.52343 2.53346 2.55412 2.57653 2.60667 2.67799 2.69746 2.71015 2.71933 2.72850 2.73371 2.74342 2.76489 2.78373 2.81119 2.82260 2.85101 2.87667 3.06447 3.07015 3.07365 3.08767 3.09306 3.11069 3.11615 3.12817 3.13645 3.13839 3.14526 3.16120 3.16996 3.17969 3.18619 3.19401 3.20926 3.21363 3.30557 3.31047 3.31448 3.31724 3.32497 3.33987 3.35481 3.37044 3.38913 3.69782 3.70640 3.70849 3.71256 3.72604 3.74135 3.74891 3.75273 3.80193 3.90917 3.91487 3.92018 3.92427 3.92882 3.93264 3.94461 3.95073 3.95978 5.00062 5.00448 5.01429 5.02074 5.02626 5.03632 5.04119 5.06651 5.22779 5.34189 5.38563 5.40365 5.42070 5.43788 5.45899 5.46203 5.50697 5.51107 5.65260 5.65651 5.66405 5.67506 5.68345 5.69214 5.71032 5.76886 5.79563 49.87035 49.88877 49.90683 49.91437 49.92338 49.93451 49.94801 49.95275 49.99275 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 -0.766313 0.396971 0.360810 0.408184 0.414298 0.364877 -0.740267 0.391692 -0.803443 0.397549 0.358616 0.399559 -0.771356 0.355462 -0.719895 0.314230 -0.739629 0.377061 -0.733284 0.410703 0.314649 -0.728037 0.389928 0.365441 -0.749893 0.352703 0.379383 -0.00000 3.7565 2.0278 1.3740 4.4845 -63.1350 -70.7169 -54.4372 -3.1450 12.0678 -11.0606 -0.3720 -7.9539 8.3259 -3.1450 12.0678 -11.0606 100.1397 34.6286 49.4067 -14.2230 33.4309 -30.8339 -5.2244 -16.3867 -21.6446 -16.0357 -1424.6335 -963.0356 -462.4510 55.7635 84.1665 -85.0929 -87.6420 56.5157 -22.9335 -442.7340 -271.4975 -204.4675 -56.0467 43.6866 -8.6951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3293019 RMSD=4.366e-10 PG=C01 [X(H18O9)] 0 2.2896028413 -1.157510572 -0.2446215373 0 2.4735802867 -0.1961346139 -0.1132317154 0 3.1339549666 -1.5758241651 -0.4512622789 0 -2.6231075027 0.5064544345 -0.1609072027 0 -2.5017394082 -1.5615263099 0.3366369873 0 -0.6993268693 -1.7921176244 -1.0116659355 0 2.489494024 1.5295509721 0.2547206256 0 2.0947829778 1.9694825498 -0.5264885015 0 -1.0081198282 1.1712960355 -0.707877714 0 -0.6858318584 0.3158376047 -1.0778467864 0 1.7519342298 1.4885395391 0.8961132174 0 -0.6243301409 1.2035215249 0.1946128258 0 -1.8513735364 -2.3009908749 0.3590020806 0 -2.3630505203 -3.1187008883 0.3713270978 0 -3.3884294486 -0.0263436714 0.1486538261 0 -3.6064605031 0.331082515 1.0184718151 0 -0.1296243855 -1.2964833941 -1.6319506397 0 0.7596776649 -1.3135476307 -1.223567852 0 1.024583117 2.7085881575 -1.8482743106 0 0.2359910393 2.2113961337 -1.5380135925 0 1.2239465754 2.3423292885 -2.7186566651 0 0.4448181261 -1.6491875801 1.8279801081 0 -0.3652835808 -1.9399026931 1.3628529409 0 1.1332800195 -1.6146642907 1.1343325132 0 0.2055822677 1.0737504945 1.8085327899 0 -0.1337317305 1.4550488976 2.6271528526 0 0.2413402168 0.0958370994 1.9433059324 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2896,-1.1575,-.2446;2.4736,-.1961,-.1132;3.134,-1.5758,-.4513;-2.6231,.5065,-.1609;-2.5017,-1.5615,.3366;-.6993,-1.7921,-1.0117;2.4895,1.5296,.2547;2.0948,1.9695,-.5265;-1.0081,1.1713,-.7079;-.6858,.3158,-1.0778;1.7519,1.4885,.8961;-.6243,1.2035,.1946;-1.8514,-2.301,.359;-2.3631,-3.1187,.3713;-3.3884,-.0263,.1487;-3.6065,.3311,1.0185;-.1296,-1.2965,-1.632;.7597,-1.3135,-1.2236;1.0246,2.7086,-1.8483;.236,2.2114,-1.538;1.2239,2.3423,-2.7187;.4448,-1.6492,1.828;-.3653,-1.9399,1.3629;1.1333,-1.6147,1.1343;.2056,1.0737,1.8085;-.1337,1.455,2.6272;.2413,.0958,1.9433; 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 CONF16 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 45 610.6965382847 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) -0.0267633542 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987600 0.000000 0.964685 1.566494 0.000000 5.187534 5.145107 6.128944 0.000000 4.843351 5.178850 5.690522 2.130452 0.000000 3.150363 3.663562 3.880062 3.115791 2.262694 0.000000 2.740365 1.764549 3.249169 5.230504 5.871446 4.775541 0.000000 3.145710 2.236999 3.695232 4.953039 5.860122 4.710847 0.979604 0.000000 4.063609 3.787573 4.976877 1.830130 3.284848 2.994906 3.645304 3.209051 0.000000 3.423190 3.342826 4.308337 2.151778 2.970316 2.109037 3.651237 3.281822 0.986182 0.000000 2.931202 2.092290 3.621564 4.606818 5.263996 4.517855 0.978295 1.540340 3.208010 3.348799 0.000000 3.776030 3.413335 4.718752 2.146487 3.345194 3.230261 3.131423 2.915520 0.981235 1.552713 2.493987 0.000000 4.338156 4.833079 5.102538 2.957639 0.985030 1.861423 5.790255 5.881597 3.729086 3.204811 5.256696 3.716755 0.000000 5.086536 5.671789 5.768379 3.673235 1.563723 2.537808 6.720642 6.824072 4.626510 4.087692 6.199610 4.662187 0.964684 0.000000 5.802952 5.870313 6.730697 0.982558 1.782791 3.419879 6.081286 5.874075 2.798904 2.987545 5.410814 3.025711 2.753327 3.265526 0.000000 6.210868 6.206900 7.157486 1.545533 2.295055 4.132900 6.259417 6.129880 3.230730 3.595116 5.483345 3.214498 3.231569 3.723690 0.965336 0.000000 2.792249 3.208418 3.481811 3.410574 3.093948 0.977224 4.290196 4.103239 2.777697 1.793314 4.205677 3.135457 2.817330 3.510241 3.924744 4.664987 0.000000 1.823007 2.327857 2.510466 3.985585 3.623889 1.550041 3.641540 3.612023 3.092813 2.183032 3.650933 3.203490 3.208919 3.943818 4.554852 5.176361 0.978737 0.000000 4.372493 3.680677 4.975669 4.582821 5.953374 4.891639 2.821113 1.854379 2.792070 3.040450 3.090181 3.026141 6.183775 7.096477 5.562576 5.942839 4.173678 4.078972 0.000000 4.152074 3.582320 4.891039 3.602456 5.024383 4.144874 2.959237 2.129979 1.821742 2.157465 2.957292 2.181274 5.321409 6.229810 4.581348 4.983536 3.528132 3.577478 0.982517 0.000000 4.416486 3.846248 4.913363 4.971151 6.201261 4.868927 3.332145 2.388090 3.224387 3.232055 3.751572 3.633201 6.363175 7.227544 5.925040 6.429936 4.031630 3.976968 0.965120 1.545030 0.000000 2.817917 3.161573 3.525874 4.244365 3.303633 3.064814 4.093925 4.621762 4.061617 3.685583 3.524523 3.456720 2.802720 3.487898 4.488602 4.581444 3.524983 3.086055 5.730723 5.126171 6.100095 0.000000 3.200708 3.643995 3.958312 3.661185 2.400152 2.402450 4.627615 4.990474 3.792192 3.338882 4.056436 3.363481 1.829362 2.522650 3.778280 3.972556 3.072193 2.889192 5.818207 5.099984 6.125511 0.978327 0.000000 1.856768 2.316257 2.553100 4.504136 3.721896 2.827587 3.535410 4.065578 3.967481 3.453946 3.173225 3.451730 3.159167 3.881833 4.892870 5.124890 3.057530 2.406230 5.253406 4.752399 5.523726 0.977915 1.550385 0.000000 3.679281 3.232584 4.549977 3.493137 4.054720 4.121357 2.799703 3.134285 2.795516 3.114521 1.842760 1.819432 4.209642 5.122508 4.108811 3.963259 4.191336 3.898698 4.088483 3.534761 4.810593 2.733497 3.099455 2.922797 0.000000 4.576582 4.127250 5.416697 3.856177 4.466951 4.909683 3.537697 3.895687 3.459407 3.915308 2.559952 2.494234 4.711967 5.565770 4.350924 3.988860 5.070593 4.826112 4.789833 4.249396 5.586433 3.257251 3.630119 3.641012 0.964708 0.000000 3.248582 3.049179 4.110429 3.577902 3.585070 3.630577 3.156113 3.611881 3.121944 3.167872 2.306106 2.243720 3.554470 4.425745 4.051041 3.964370 3.854689 3.504872 4.670762 4.073721 5.267460 1.760629 2.202080 2.091844 0.987804 1.567094 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2214,2.0886,-.8771;-1.891,1.5651,-.3742;-1.697,2.813,-1.3011;1.7682,-1.9965,.2562;2.9468,-.2705,-.1567;1.3781,.4672,-1.6109;-2.8163,.4869,.6722;-2.9034,-.3526,.1749;-.0062,-1.7076,-.0865;.1526,-1.0458,-.8002;-2.0799,.3146,1.2926;-.1562,-1.1645,.7168;2.8535,.6514,-.4911;3.7306,.9307,-.7796;2.7429,-1.9601,.3743;2.8817,-2.0196,1.3277;.5205,.2244,-2.0116;-.1007,.9201,-1.7149;-2.7265,-2.0097,-.6383;-1.7533,-2.0122,-.5032;-2.8454,-1.9553,-1.5946;.9332,2.1086,.9388;1.6556,1.6574,.4574;.2295,2.2366,.2719;-.4321,.0255,2.0652;-.22,-.1425,2.9912;.1231,.7913,1.7804; 0.8835041 0.6174096 0.5178081 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= 9.09D-05 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 -688.336321696194 -688.353665480344 -0.017343784150 -688.353741349870 -0.000075869526 -688.353755616269 -0.000014266399 -688.353763217152 -0.000007600883 -688.353763272203 -0.000000055051 -688.353763291198 -0.000000018995 -688.353763291437 -0.000000000240 -688.353763291 8 6.858943682079e+02 -2.848462155187e+03 8.635345519543e+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. PT1136.300S Fri Sep 30 22:17:10 2022 -19.12925 -19.12847 -19.12798 -19.12585 -19.12255 -19.11881 -19.11555 -19.11465 -19.11392 -1.02812 -1.02035 -1.01634 -1.01397 -1.00814 -1.00545 -0.99928 -0.99189 -0.99099 -0.54556 -0.54203 -0.53613 -0.53099 -0.52773 -0.52536 -0.52345 -0.52036 -0.51829 -0.44575 -0.43264 -0.41137 -0.40829 -0.40171 -0.39257 -0.39102 -0.38322 -0.36792 -0.33160 -0.32988 -0.32719 -0.32607 -0.32316 -0.31960 -0.31814 -0.31660 -0.31518 0.00395 0.03588 0.04545 0.05112 0.06999 0.08302 0.09273 0.10108 0.10738 0.11402 0.12637 0.13358 0.13795 0.14398 0.15233 0.15481 0.15898 0.16571 0.17641 0.17866 0.18568 0.19416 0.19489 0.20326 0.21166 0.21381 0.21656 0.22116 0.22983 0.23843 0.24384 0.24928 0.25494 0.26234 0.26547 0.26868 0.27016 0.27340 0.27820 0.28129 0.28390 0.28833 0.29401 0.30135 0.30905 0.32997 0.37855 0.39287 0.40669 0.42939 0.44736 0.45503 0.46561 0.48281 0.48802 0.49762 0.50684 0.51025 0.51787 0.52501 0.53105 0.53859 0.55066 0.55217 0.56038 0.56576 0.56857 0.57671 0.58673 0.60031 0.60805 0.61902 0.62825 0.65935 0.66366 0.67253 0.69011 0.69963 0.70182 0.70910 0.71457 0.71971 0.72880 0.74003 0.75070 0.75652 0.77068 0.78595 0.79518 0.80556 0.82933 0.83738 0.84778 0.85663 0.86622 0.86971 0.87603 0.87891 0.88240 0.89597 0.90349 0.91538 0.91770 0.92506 0.93677 0.94302 0.94691 0.95689 0.96314 0.97051 0.98868 0.99068 0.99977 1.00821 1.01236 1.01613 1.02354 1.02690 1.03320 1.03844 1.04447 1.05556 1.05957 1.06452 1.06928 1.07964 1.08705 1.10501 1.10543 1.11207 1.12899 1.13598 1.14058 1.15034 1.16449 1.17213 1.18121 1.19831 1.20649 1.21167 1.22977 1.24232 1.24459 1.25744 1.26932 1.28092 1.29409 1.30334 1.31308 1.32388 1.33407 1.33673 1.35805 1.36481 1.37416 1.38313 1.39781 1.40183 1.40616 1.42364 1.43573 1.44375 1.46951 1.48331 1.48728 1.49892 1.53820 1.54358 1.54834 1.54983 1.56305 1.57032 1.59467 1.59629 1.61511 1.63656 1.64088 1.65770 1.69681 1.72130 1.73753 1.76928 1.78602 1.80651 1.83792 1.86177 1.86781 1.92173 1.92777 1.97382 1.99257 2.01231 2.03007 2.04982 2.07688 2.11715 2.13669 2.18782 2.20568 2.23005 2.26507 2.27741 2.31053 2.32271 2.33930 2.34561 2.36936 2.69885 2.70838 2.71667 2.72559 2.74593 2.75149 2.76164 2.77483 2.79774 2.81250 2.84274 2.85310 2.86233 2.88474 2.93626 2.95365 3.02319 3.05858 3.10672 3.12649 3.14311 3.15730 3.17627 3.18172 3.20496 3.21071 3.23632 3.24549 3.26577 3.27991 3.28991 3.30172 3.31483 3.33598 3.35271 3.36115 3.37093 3.38058 3.39148 3.40968 3.41930 3.42478 3.42746 3.43439 3.44943 3.45190 3.46106 3.46558 3.47173 3.48645 3.49365 3.50012 3.51073 3.52901 3.53303 3.54690 3.56202 3.56322 3.58536 3.58913 3.60983 3.61956 3.81181 3.82070 3.83266 3.84458 3.85050 3.85392 3.88692 3.94163 3.95073 3.99686 4.01319 4.02490 4.04312 4.05086 4.05920 4.11523 4.12619 4.14466 4.16501 4.17677 4.18782 4.19497 4.21091 4.22506 4.22811 4.23123 4.24381 4.26488 4.31621 4.34219 4.34397 4.36280 4.39131 4.39494 4.40031 4.41987 4.43212 4.63387 4.64570 4.65255 4.65994 4.66547 4.67823 4.74545 4.79572 4.80179 4.83078 4.85744 4.86442 4.87249 4.89073 4.89748 4.92072 4.92408 4.94113 5.01542 5.03641 5.04743 5.04978 5.05404 5.06057 5.14240 5.15996 5.16819 5.17659 5.19294 5.20194 5.20930 5.22184 5.24343 5.25459 5.26224 5.27745 5.29090 5.29524 5.30898 5.31224 5.31777 5.32702 5.33494 5.34033 5.34951 5.36010 5.37161 5.37620 5.37743 5.39042 5.40221 5.40729 5.42684 5.43796 5.45390 5.45946 5.46751 5.48119 5.48865 5.52081 5.54328 5.54549 5.55265 5.56588 5.58372 5.59062 5.59546 5.59764 5.60352 5.61252 5.61552 5.63468 5.65168 5.65932 5.69494 5.71669 5.72855 5.73935 5.74803 5.76732 5.78179 5.80462 5.82615 5.83885 5.86009 5.86862 5.90175 5.92703 5.96141 5.97526 6.93166 6.94312 6.94966 6.96777 6.97696 6.99038 6.99874 7.00512 7.02666 7.02807 7.04178 7.04658 7.06416 7.07382 7.10128 7.11230 7.12787 7.17327 14.35694 14.36617 14.37092 14.37176 14.37581 14.38155 14.38229 14.39032 14.39273 14.39996 14.40464 14.40761 14.41308 14.41874 14.42612 14.43712 14.44421 14.44938 14.46340 14.47327 14.47600 14.48316 14.48936 14.49604 14.50665 14.51674 14.53251 14.67403 14.67743 14.68028 14.68574 14.68902 14.69763 14.71047 14.71590 14.80617 15.06468 15.06636 15.06726 15.07028 15.07194 15.07669 15.07869 15.08649 15.08943 50.01105 50.03072 50.03303 50.03584 50.05027 50.06419 50.06678 50.09868 50.10354 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 -0.747617 0.449595 0.317795 0.469870 0.462130 0.389502 -0.820589 0.423454 -0.854572 0.448337 0.387331 0.408421 -0.746836 0.306168 -0.770779 0.289494 -0.800351 0.390892 -0.772246 0.472943 0.286160 -0.821608 0.415361 0.399198 -0.734099 0.315013 0.437032 -0.00000 3.6208 1.9362 1.3470 4.3213 -61.9021 -69.7278 -53.9750 -3.1355 11.6070 -10.6244 -0.0338 -7.8595 7.8933 -3.1355 11.6070 -10.6244 96.8320 33.9700 48.1401 -14.0163 31.8623 -30.1879 -5.0199 -15.8827 -20.8632 -15.1300 -1401.3566 -954.1547 -457.3829 54.0233 79.8358 -83.2572 -84.7897 55.4681 -21.6993 -434.4184 -271.1998 -203.5296 -54.1332 42.5643 -8.6685 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3537633 RMSD=8.216e-09 Dipole=-0.7219962,-1.1337896,1.0409924 Quadrupole=1.9003159,-3.2678813,1.3675654,-3.0950579,-11.7120482,4.664546 PG=C01 [X(H18O9)] 0 2.2896028413 -1.157510572 -0.2446215373 0 2.4735802867 -0.1961346139 -0.1132317154 0 3.1339549666 -1.5758241651 -0.4512622789 0 -2.6231075027 0.5064544345 -0.1609072027 0 -2.5017394082 -1.5615263099 0.3366369873 0 -0.6993268693 -1.7921176244 -1.0116659355 0 2.489494024 1.5295509721 0.2547206256 0 2.0947829778 1.9694825498 -0.5264885015 0 -1.0081198282 1.1712960355 -0.707877714 0 -0.6858318584 0.3158376047 -1.0778467864 0 1.7519342298 1.4885395391 0.8961132174 0 -0.6243301409 1.2035215249 0.1946128258 0 -1.8513735364 -2.3009908749 0.3590020806 0 -2.3630505203 -3.1187008883 0.3713270978 0 -3.3884294486 -0.0263436714 0.1486538261 0 -3.6064605031 0.331082515 1.0184718151 0 -0.1296243855 -1.2964833941 -1.6319506397 0 0.7596776649 -1.3135476307 -1.223567852 0 1.024583117 2.7085881575 -1.8482743106 0 0.2359910393 2.2113961337 -1.5380135925 0 1.2239465754 2.3423292885 -2.7186566651 0 0.4448181261 -1.6491875801 1.8279801081 0 -0.3652835808 -1.9399026931 1.3628529409 0 1.1332800195 -1.6146642907 1.1343325132 0 0.2055822677 1.0737504945 1.8085327899 0 -0.1337317305 1.4550488976 2.6271528526 0 0.2413402168 0.0958370994 1.9433059324