Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF186 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0737,-.7197,1.1068;1.9811,-.4388,.1577;2.8075,-1.3417,1.1307;-3.3592,.7994,-.7435;-2.1569,-.9523,-1.0325;-.366,-2.0517,-1.8465;1.716,.0952,-1.3945;1.2817,-.6806,-1.8102;-.6203,1.606,1.721;-.7306,.632,1.7735;.9966,.7454,-1.275;.3034,1.7439,2.0133;-1.7039,-1.7825,-.7399;-2.3786,-2.4689,-.7583;-2.7822,.5585,-1.4754;-1.9714,1.0954,-1.3323;.4293,-2.1112,-2.4175;.9328,-2.8448,-2.0516;-.4385,1.814,-.9164;-.4966,1.7932,.0773;-.347,2.7422,-1.1548;2.0921,1.6951,2.4027;2.2025,.8182,1.9793;2.4652,2.3138,1.7675;-.6266,-1.1673,1.7595;.3288,-1.1604,1.5679;-1.0408,-1.4108,.9097; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211514/Gau-15366.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211514/" 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 CONF186 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 10 11 12 13 13 15 16 17 19 19 22 22 25 25 2 3 23 26 7 15 13 15 13 17 8 11 17 10 12 20 25 19 22 14 27 16 19 18 20 21 23 24 26 27 0.9942 0.9622 1.7729 1.8578 1.6628 0.9627 0.99 1.694 1.757 0.9809 0.9815 0.977 1.7725 0.9817 0.9786 1.659 1.8023 1.8248 1.8313 0.9627 1.8163 0.9829 1.7433 0.9621 0.9956 0.9627 0.98 0.962 0.9744 0.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 23 2 2 8 10 10 12 5 5 5 6 6 14 4 4 5 6 6 8 11 11 11 16 16 20 12 12 23 10 10 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 23 26 23 26 26 8 11 11 12 20 20 6 14 27 14 27 27 5 16 16 8 18 18 16 20 21 20 21 21 23 24 24 26 27 27 106.1075 103.3845 102.5017 119.5445 123.8325 98.7336 102.2428 102.5277 104.5933 103.2883 99.9791 102.1012 106.9051 105.7554 105.3019 114.3523 108.9891 114.7848 104.2215 104.3051 98.3139 98.1388 104.4253 103.5032 113.7797 103.2816 116.1797 100.2617 114.9614 105.8366 92.4058 102.7828 104.2689 92.9232 103.3707 104.2773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 13 13 7 9 7 9 15 9 1 1 13 1 13 13 7 9 7 9 15 9 1 1 13 2 5 6 8 10 11 12 16 20 23 26 27 2 5 6 8 10 11 12 16 20 23 26 27 7 15 17 17 25 19 22 19 19 22 25 25 7 15 17 17 25 19 22 19 19 22 25 25 4 7 1 4 2 6 7 6 1 4 6 2 4 7 1 4 2 6 7 6 1 4 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.8017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.4434 174.5606 177.2304 169.821 175.3311 171.2196 172.5774 177.1054 168.7354 180.0056 175.474 178.1094 182.865 183.7612 184.4511 177.9109 174.778 186.6136 186.5097 175.3047 179.2552 193.747 178.4455 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 3 3 23 23 26 26 2 2 3 3 26 26 2 2 3 3 23 23 2 2 11 11 2 2 2 8 8 8 10 10 10 12 12 12 10 10 20 20 12 12 20 20 6 6 14 14 27 27 5 5 14 14 27 27 5 5 6 6 14 14 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 7 7 7 7 7 7 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 19 19 19 19 19 19 8 11 8 11 8 11 12 24 12 24 12 24 10 27 10 27 10 27 6 18 6 18 16 20 21 16 20 21 11 16 21 11 16 21 23 24 23 24 26 27 26 27 4 16 4 16 4 16 8 18 8 18 8 18 10 26 10 26 10 26 11 20 21 11 20 21 75.3839 -176.8493 -157.3474 -49.5805 -56.0114 51.7554 73.0423 -28.9293 -168.4338 89.5946 -30.995 -132.9665 -74.4732 27.8809 165.2772 -92.3687 30.1896 132.5437 65.047 -41.4501 -40.4029 -146.8999 -100.6777 5.7498 121.1748 4.1731 110.6005 -133.9744 -58.2361 58.2877 178.4441 47.4147 163.9385 -75.9051 31.1083 135.4515 -70.3539 33.9893 -29.004 -133.54 74.3713 -30.1647 -166.3882 -59.8807 70.0337 176.5412 -52.3257 54.1818 67.0234 172.1928 -175.5211 -70.3517 -45.1315 60.0378 -15.0019 -110.5573 98.607 3.0516 -131.4634 132.9812 138.691 30.7719 -82.3942 33.4011 -74.518 172.3159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 605.9012383293 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= 1.95D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 20 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00168 0.00254 0.00276 0.00277 0.00356 0.00396 0.00533 0.00601 0.00639 0.00704 0.00819 0.01053 0.01342 0.01720 0.01867 0.02897 0.03122 0.03320 0.03519 0.03743 0.03888 0.04068 0.04121 0.04288 0.04422 0.04460 0.04744 0.04833 0.04908 0.05152 0.05408 0.05453 0.05503 0.05573 0.05770 0.05857 0.05887 0.06026 0.06274 0.06283 0.06518 0.06694 0.06720 0.06852 0.06910 0.06970 0.07313 0.07536 0.07776 0.08050 0.08102 0.08507 0.08982 0.09449 0.10113 0.10316 0.42882 0.44727 0.45991 0.46448 0.47394 0.47959 0.48506 0.49734 0.49857 0.50112 0.51339 0.52597 0.54904 0.54909 0.54988 0.55030 0.55056 0.60169 -3.37411700e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.87380 1.82348 3.37869 3.50746 3.25513 1.82394 1.86797 3.29001 3.36290 1.85785 1.85524 1.85145 3.41744 1.85749 1.85292 3.24888 3.44701 3.44886 3.47684 1.82418 3.44548 1.86112 3.33316 1.82387 1.87509 1.82411 1.85737 1.82356 1.84773 1.85013 1.85540 1.85176 1.74200 2.09282 2.15437 1.72126 1.77566 1.80675 1.83716 1.80461 1.73499 1.79254 1.83141 1.85263 1.88297 2.03373 1.78786 2.05952 1.91946 1.83512 1.76409 1.73547 1.83460 1.90208 1.85233 1.83655 2.06213 1.81921 2.01664 1.85377 1.62320 1.93956 1.83489 1.62555 1.85705 1.83806 3.01637 2.99850 3.06202 3.13329 2.96201 3.10569 2.99061 3.01629 3.05394 2.96927 3.19103 3.11958 3.10957 3.15121 3.27050 3.21999 3.10442 3.04984 3.28170 3.18771 3.03701 3.06119 3.35772 3.08594 1.30657 -3.08665 -2.70145 -0.81148 -0.94766 0.94231 1.22994 -0.70785 -2.91976 1.42563 -0.54424 -2.48204 -1.36100 0.48215 2.85666 -1.58338 0.50889 2.35204 1.17820 -0.72476 -0.68521 -2.58817 -1.88005 0.02887 2.08587 -0.04441 1.86452 -2.36167 -0.94137 0.97138 3.12767 0.89973 2.81248 -1.31441 0.58793 2.43801 -1.17331 0.67677 -0.52320 -2.37100 1.29022 -0.55758 -3.10192 -1.17973 1.00894 2.93113 -1.24448 0.67770 1.11884 3.06884 -3.12191 -1.17192 -0.82678 1.12321 -0.11238 -1.81091 1.80780 0.10926 -2.20482 2.37983 2.73314 0.81778 -1.22539 0.75548 -1.15988 3.08014 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 -0.00004 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00031 -0.00005 0.00024 0.00001 -0.00001 0.00034 0.00032 -0.00000 0.00002 0.00004 0.00036 -0.00000 -0.00000 0.00044 0.00013 -0.00008 0.00035 0.00001 -0.00001 -0.00003 0.00053 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00007 -0.00017 0.00017 0.00004 -0.00006 -0.00006 0.00000 -0.00002 -0.00004 -0.00002 0.00001 0.00005 0.00011 0.00003 -0.00011 -0.00010 0.00008 -0.00001 -0.00024 0.00011 -0.00021 -0.00028 0.00002 -0.00032 0.00030 -0.00020 0.00004 -0.00022 0.00004 -0.00003 -0.00006 -0.00025 0.00002 -0.00008 -0.00005 -0.00004 -0.00030 0.00029 0.00024 0.00043 0.00013 -0.00018 -0.00015 -0.00014 -0.00008 0.00023 -0.00012 0.00011 -0.00018 0.00015 0.00044 -0.00001 0.00019 0.00046 0.00014 -0.00027 0.00006 -0.00016 -0.00011 0.00027 0.00006 -0.00001 0.00009 0.00002 -0.00001 -0.00008 0.00022 0.00046 0.00023 0.00046 0.00007 0.00030 -0.00007 -0.00012 -0.00025 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0.00015 -0.00046 0.00045 0.00004 -0.00040 -0.00019 -0.00029 0.00006 0.00034 -0.00012 -0.00053 0.00040 0.00028 -0.00110 -0.00059 0.00034 -0.00007 0.00033 -0.00041 -0.00003 -0.00021 -0.00010 -0.00012 -0.00017 -0.00014 -0.00015 -0.00009 -0.00010 -0.00009 -0.00011 0.00030 0.00061 0.00035 0.00067 0.00008 0.00040 0.00030 0.00026 0.00011 0.00007 0.00006 0.00001 -0.00019 0.00010 0.00006 0.00035 0.00019 0.00012 0.00003 0.00041 0.00034 0.00024 -0.00025 -0.00007 -0.00026 -0.00021 -0.00003 -0.00022 0.00021 0.00025 0.00007 0.00011 -0.00007 -0.00001 -0.00010 -0.00004 0.00005 0.00010 0.00036 0.00040 -0.00010 -0.00005 -0.00014 -0.00073 0.00002 -0.00057 -0.00006 -0.00064 -0.00039 -0.00045 -0.00011 -0.00017 -0.00018 -0.00024 0.00001 0.00023 0.00030 0.00041 0.00063 0.00070 -0.00004 -0.00000 0.00049 -0.00030 0.00032 -0.00001 -0.00001 0.00045 0.00065 -0.00001 0.00004 0.00011 0.00052 0.00001 -0.00003 0.00110 0.00006 -0.00072 0.00088 0.00001 -0.00057 -0.00011 0.00107 0.00001 -0.00009 0.00001 -0.00004 0.00001 0.00002 0.00008 0.00021 -0.00044 0.00044 0.00015 -0.00023 -0.00013 0.00026 -0.00027 -0.00005 -0.00005 0.00016 0.00006 0.00044 0.00001 -0.00033 -0.00020 -0.00003 0.00013 -0.00055 0.00023 -0.00048 -0.00074 0.00008 -0.00081 0.00055 -0.00048 0.00009 -0.00027 0.00001 -0.00003 -0.00004 -0.00052 0.00010 -0.00005 -0.00015 -0.00005 -0.00015 -0.00017 0.00069 0.00047 -0.00028 -0.00037 -0.00044 -0.00008 0.00026 0.00011 -0.00065 0.00051 0.00010 -0.00095 -0.00015 0.00033 0.00012 0.00079 -0.00027 -0.00030 -0.00014 -0.00026 -0.00023 0.00011 -0.00008 -0.00017 0.00000 -0.00008 -0.00010 -0.00019 0.00052 0.00107 0.00058 0.00113 0.00015 0.00070 0.00023 0.00014 -0.00014 -0.00023 -0.00017 -0.00025 -0.00040 0.00005 -0.00017 0.00027 0.00049 0.00023 0.00007 0.00074 0.00048 0.00031 -0.00026 0.00012 -0.00015 -0.00023 0.00014 -0.00012 0.00027 0.00027 0.00015 0.00015 0.00002 0.00013 0.00006 0.00017 0.00001 0.00001 0.00031 0.00030 0.00002 0.00001 -0.00011 -0.00111 0.00001 -0.00099 0.00005 -0.00095 -0.00052 -0.00053 -0.00009 -0.00010 -0.00028 -0.00029 -0.00076 -0.00035 -0.00018 -0.00008 0.00033 0.00050 1.87376 1.82347 3.37918 3.50717 3.25544 1.82393 1.86796 3.29045 3.36355 1.85784 1.85528 1.85156 3.41796 1.85751 1.85289 3.24999 3.44708 3.44814 3.47772 1.82419 3.44490 1.86101 3.33423 1.82388 1.87500 1.82413 1.85733 1.82357 1.84775 1.85021 1.85561 1.85132 1.74245 2.09297 2.15414 1.72112 1.77592 1.80647 1.83711 1.80456 1.73515 1.79260 1.83185 1.85264 1.88264 2.03353 1.78784 2.05966 1.91891 1.83535 1.76361 1.73473 1.83468 1.90127 1.85288 1.83608 2.06222 1.81894 2.01665 1.85373 1.62315 1.93904 1.83499 1.62550 1.85690 1.83801 3.01622 2.99833 3.06271 3.13376 2.96174 3.10531 2.99017 3.01621 3.05420 2.96938 3.19038 3.12009 3.10966 3.15026 3.27035 3.22032 3.10454 3.05063 3.28143 3.18741 3.03686 3.06093 3.35749 3.08605 1.30649 -3.08682 -2.70144 -0.81156 -0.94776 0.94212 1.23046 -0.70678 -2.91917 1.42677 -0.54410 -2.48134 -1.36077 0.48229 2.85652 -1.58360 0.50873 2.35179 1.17780 -0.72472 -0.68538 -2.58790 -1.87956 0.02910 2.08594 -0.04367 1.86499 -2.36135 -0.94163 0.97149 3.12752 0.89951 2.81262 -1.31453 0.58820 2.43828 -1.17316 0.67691 -0.52318 -2.37087 1.29028 -0.55741 -3.10190 -1.17973 1.00925 2.93143 -1.24446 0.67772 1.11873 3.06773 -3.12190 -1.17291 -0.82674 1.12226 -0.11290 -1.81144 1.80771 0.10917 -2.20511 2.37954 2.73238 0.81743 -1.22556 0.75540 -1.15956 3.08064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.001523 0.000399 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.652720e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 10 11 12 13 13 15 16 17 19 19 22 22 25 25 2 3 23 26 7 15 13 15 13 17 8 11 17 10 12 20 25 19 22 14 27 16 19 18 20 21 23 24 26 27 0.9916 0.9649 1.7879 1.8561 1.7225 0.9652 0.9885 1.741 1.7796 0.9831 0.9818 0.9797 1.8084 0.9829 0.9805 1.7192 1.8241 1.8251 1.8399 0.9653 1.8233 0.9849 1.7638 0.9651 0.9923 0.9653 0.9829 0.965 0.9778 0.979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 23 2 2 8 10 10 12 5 5 5 6 6 14 4 4 5 6 6 8 11 11 11 16 16 20 12 12 23 10 10 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 23 26 23 26 26 8 11 11 12 20 20 6 14 27 14 27 27 5 16 16 8 18 18 16 20 21 20 21 21 23 24 24 26 27 27 106.3067 106.0981 99.8095 119.9098 123.4365 98.6208 101.7378 103.5191 105.2617 103.3964 99.4074 102.7051 104.9323 106.1478 107.886 116.5239 102.4371 118.0021 109.977 105.1447 101.0748 99.4349 105.1147 108.981 106.1309 105.2267 118.1513 104.2333 115.5448 106.213 93.0024 111.1289 105.1313 93.137 106.4014 105.3133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 13 13 7 9 7 9 15 9 1 1 13 1 13 13 7 9 7 9 15 9 1 1 2 5 6 8 10 11 12 16 20 23 26 27 2 5 6 8 10 11 12 16 20 23 26 7 15 17 17 25 19 22 19 19 22 25 25 7 15 17 17 25 19 22 19 19 22 25 4 7 1 4 2 6 7 6 1 4 6 2 4 7 1 4 2 6 7 6 1 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.8015 175.441 179.5244 169.7109 177.9427 171.3494 172.8207 174.9776 170.1267 182.8325 178.7388 178.165 180.5512 187.386 184.4918 177.8701 174.743 188.0277 182.6425 174.0077 175.3935 192.3833 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 3 3 23 23 26 26 2 2 3 3 26 26 2 2 3 3 23 23 2 2 11 11 2 2 2 8 8 8 10 10 10 12 12 12 10 10 20 20 12 12 20 20 6 6 14 14 27 27 5 5 14 14 27 27 5 5 6 6 14 14 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 7 7 7 7 7 7 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 19 19 19 19 19 8 11 8 11 8 11 12 24 12 24 12 24 10 27 10 27 10 27 6 18 6 18 16 20 21 16 20 21 11 16 21 11 16 21 23 24 23 24 26 27 26 27 4 16 4 16 4 16 8 18 8 18 8 18 10 26 10 26 10 26 11 20 21 11 20 74.8611 -176.8519 -154.7816 -46.4946 -54.2968 53.9901 70.4705 -40.557 -167.2898 81.6828 -31.1829 -142.2104 -77.9794 27.6251 163.6746 -90.7209 29.1574 134.7619 67.5059 -41.526 -39.2596 -148.2915 -107.7192 1.6541 119.5118 -2.5445 106.8289 -135.3134 -53.9364 55.6559 179.2025 51.551 161.1433 -75.3101 33.6859 139.6875 -67.2258 38.7758 -29.9773 -135.8485 73.9241 -31.9471 -177.7267 -67.5937 57.8082 167.9413 -71.3034 38.8296 64.1047 175.8314 -178.8725 -67.1458 -47.3713 64.3554 -6.4388 -103.7574 103.5791 6.2604 -126.327 136.3543 156.5972 46.8553 -70.2095 43.2856 -66.4564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0255675563 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:2.0737,-.7197,1.1068;1.9811,-.4388,.1577;2.8075,-1.3417,1.1307;-3.3592,.7994,-.7435;-2.1569,-.9523,-1.0325;-.366,-2.0517,-1.8465;1.716,.0952,-1.3945;1.2817,-.6806,-1.8102;-.6203,1.606,1.721;-.7306,.632,1.7735;.9966,.7454,-1.275;.3034,1.7439,2.0133;-1.7039,-1.7825,-.7399;-2.3786,-2.4689,-.7583;-2.7822,.5585,-1.4754;-1.9714,1.0954,-1.3323;.4293,-2.1112,-2.4175;.9328,-2.8448,-2.0516;-.4385,1.814,-.9164;-.4966,1.7932,.0773;-.347,2.7422,-1.1548;2.0921,1.6951,2.4027;2.2025,.8182,1.9793;2.4652,2.3138,1.7675;-.6266,-1.1673,1.7595;.3288,-1.1604,1.5679;-1.0408,-1.4108,.9097; 0.000000 0.994161 0.000000 0.962176 1.563622 0.000000 5.937041 5.555581 6.791560 0.000000 4.746498 4.336302 5.429235 2.144169 0.000000 4.055693 3.482416 4.408987 4.278431 2.253609 0.000000 2.654946 1.662754 3.103674 5.165092 4.028419 3.024657 0.000000 3.022911 2.102456 3.378505 4.986633 3.535907 2.143852 0.981530 0.000000 3.611652 3.659569 4.559265 3.771733 4.060514 5.115723 4.176998 4.616882 0.000000 3.183621 3.333217 4.101947 3.643215 3.523889 4.520967 4.038563 4.314477 0.981684 0.000000 2.996641 2.103369 3.663706 4.388480 3.589659 3.163419 0.977048 1.549605 3.511540 3.505574 0.000000 3.166249 3.319942 4.070627 4.680448 4.753868 5.454594 4.040624 4.631881 0.978600 1.537201 3.505733 0.000000 4.337058 4.023706 4.903660 3.066980 0.990017 1.756986 3.956027 3.357572 4.325726 3.618530 3.737535 4.903501 0.000000 5.134360 4.895654 5.633353 3.412285 1.557070 2.325652 4.872934 4.207378 5.083660 4.329132 4.689421 5.711618 0.962682 0.000000 5.646362 5.133257 6.453428 0.962671 1.693956 3.576139 4.522730 4.261736 3.998474 3.843121 3.788697 4.805895 2.680272 3.137218 0.000000 5.060285 4.493954 5.902789 1.536382 2.077771 3.570120 3.821142 3.736957 3.377644 3.376380 2.989074 4.097281 2.950342 3.633079 0.982922 0.000000 4.130479 3.440383 4.340227 5.062326 3.154380 0.980921 2.751369 1.772459 5.660930 5.141422 3.128403 5.874427 2.733716 3.281085 4.281179 4.150051 0.000000 3.974064 3.430537 3.987608 5.780393 3.763859 1.535562 3.112668 2.205335 6.037723 5.430065 3.673761 6.162404 3.130698 3.574818 5.071031 4.947362 0.962059 0.000000 4.101792 3.476118 4.968469 3.096790 3.258664 3.976715 2.797301 3.159289 2.651843 2.952647 1.824835 3.022982 3.816706 4.704515 2.716915 1.743293 4.291073 4.987331 0.000000 3.739142 3.335734 4.674820 3.139424 3.394971 4.301295 3.153553 3.583917 1.658966 2.068889 2.270688 2.095355 3.861430 4.733449 3.026398 2.156080 4.724926 5.299605 0.995603 0.000000 4.791625 4.154673 5.643784 3.607971 4.115830 4.843598 3.364515 3.846780 3.104169 3.629755 2.409730 3.384717 4.741957 5.607166 3.286578 2.319959 5.074637 5.801402 0.962660 1.562382 0.000000 2.740652 3.099379 3.369237 6.357545 6.071577 6.175535 4.137658 4.904072 2.798214 3.081208 3.953207 1.831293 6.031534 6.878870 6.331714 5.551751 6.362946 6.464962 4.175533 3.481222 4.438667 0.000000 1.772852 2.224263 2.398133 6.192506 5.586628 5.428680 3.484538 4.177904 2.942065 2.946189 3.471315 2.113002 5.423789 6.267887 6.070387 5.335233 5.572884 5.592648 4.043756 3.442903 4.474867 0.980037 0.000000 3.129209 3.225316 3.726254 6.520954 6.314396 6.335196 3.934700 4.813266 3.165995 3.611307 3.724736 2.249135 6.359866 7.260624 6.413481 5.547666 6.421774 6.598844 3.985600 3.449689 4.078246 0.961985 1.533175 0.000000 2.813867 3.145861 3.495475 4.195286 3.191186 3.722024 4.126690 4.076911 2.773580 1.802302 3.937169 3.066632 2.790352 3.332184 4.253190 4.060453 4.410597 4.446378 4.010524 3.407531 4.884223 3.999793 3.463258 4.655853 0.000000 1.857822 2.288991 2.523447 4.773359 3.603392 3.596607 3.503839 3.542588 2.928664 2.092104 3.487129 2.938316 3.137645 3.801822 4.679147 4.334770 4.098506 4.037707 3.950663 3.409803 4.806242 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0.5734070 0.4992002 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.05D-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 8.05777300e-01 5.66004465e-01 -1.99351410e-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 -0.001581329 0.000160659 0.002357232 0.000495821 -0.000139110 -0.000537472 0.002065647 -0.001801248 0.000379099 -0.002886704 0.000867492 0.001754824 -0.000401833 0.000352982 -0.000085779 -0.002695715 0.000289073 0.001878962 0.002329648 0.000896515 -0.001040930 -0.000612667 -0.001033495 -0.001077911 -0.001957720 0.001347428 0.000994701 -0.000398043 -0.001877972 0.000607160 -0.002366956 0.002126346 0.000235551 0.001778834 0.000517890 0.001199216 0.001515944 -0.000029598 0.000544342 -0.001725125 -0.002309520 -0.000011621 -0.001197918 -0.000735960 -0.002317375 0.002642043 0.001305737 0.000016491 0.000888119 0.001119913 -0.002764317 0.002116445 -0.002918521 0.000438210 0.000822764 -0.001468664 -0.001283127 -0.000084218 0.000420219 0.000128290 0.000269540 0.002591833 -0.001044973 -0.001144846 0.001088031 0.002591991 -0.000190526 -0.003059143 -0.001054451 0.001873510 0.002856627 -0.001489152 -0.001632969 0.000354064 0.002527497 0.003590950 0.000499155 -0.000248400 -0.001512699 -0.001420732 -0.002698058 0.003590950 0.001591825 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.327274121845 -688.327280061454 -0.000005939609 -688.327280068894 -0.000000007440 -688.327280132023 -0.000000063129 -688.327280133658 -0.000000001635 -688.327280133800 -0.000000000143 -688.327280133800 0.000000000001 -688.327280134 7 6.859626002785e+02 -2.825180450194e+03 8.520932046076e+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) PT8634.200S Sat Oct 1 16:18:32 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 -0.768966 0.424803 0.340292 0.310576 0.444653 0.403723 -0.771007 0.410487 -0.781334 0.370028 0.363372 0.392684 -0.770253 0.338335 -0.724779 0.416095 -0.715628 0.305247 -0.779635 0.454717 0.334434 -0.716279 0.406088 0.309114 -0.758332 0.368399 0.393167 -0.00000 -19.13010 -19.12900 -19.12738 -19.12481 -19.12270 -19.12228 -19.11308 -19.11268 -19.11170 -1.02831 -1.02176 -1.01927 -1.01222 -1.00924 -1.00592 -0.99913 -0.99256 -0.98952 -0.54356 -0.53981 -0.53789 -0.53101 -0.53009 -0.52859 -0.52440 -0.52423 -0.51781 -0.43258 -0.42950 -0.42393 -0.40584 -0.40241 -0.39536 -0.38611 -0.38476 -0.37041 -0.33101 -0.32750 -0.32608 -0.32382 -0.32245 -0.32195 -0.31721 -0.31503 -0.31158 0.00358 0.03550 0.04248 0.05793 0.07259 0.07864 0.08749 0.10250 0.10619 0.11537 0.12948 0.13478 0.13705 0.14372 0.14710 0.15087 0.15668 0.16391 0.16888 0.17179 0.18064 0.19028 0.20054 0.20415 0.20987 0.21701 0.22125 0.22731 0.23024 0.23263 0.24083 0.25028 0.25973 0.26465 0.26999 0.27390 0.28003 0.28109 0.28570 0.28818 0.29371 0.29855 0.30305 0.30485 0.33611 0.34305 0.37824 0.39315 0.42584 0.45750 0.45959 0.47365 0.47616 0.49356 0.50903 0.51021 0.52475 0.54229 0.54839 0.55332 0.57770 0.58394 0.59467 0.60399 0.61461 0.62288 0.63027 0.64608 0.65094 0.66199 0.67019 0.69101 0.92467 0.95063 0.96691 0.96958 0.97938 0.99136 1.00059 1.00694 1.01375 1.01892 1.03177 1.04033 1.05723 1.06343 1.06671 1.07472 1.08066 1.08849 1.09224 1.10115 1.10637 1.10875 1.11537 1.12374 1.12717 1.16209 1.16785 1.20708 1.22236 1.23807 1.25192 1.26555 1.28895 1.29877 1.30488 1.31294 1.32398 1.33057 1.34175 1.36143 1.36762 1.37911 1.39447 1.40804 1.41519 1.42854 1.43926 1.44687 1.46377 1.47583 1.51017 1.51531 1.53607 1.55449 1.57270 1.58806 1.59540 1.61466 1.61745 1.62890 1.67129 1.68052 1.69167 1.70695 1.71871 1.75025 1.76081 1.77828 1.79162 1.81941 1.83184 1.83844 2.01687 2.02821 2.03110 2.04671 2.04757 2.05651 2.25553 2.26157 2.26950 2.29403 2.31685 2.32233 2.34130 2.37216 2.37693 2.39482 2.44272 2.47399 2.56260 2.57886 2.58419 2.58638 2.60884 2.62898 2.67535 2.69864 2.71615 2.72398 2.72603 2.74046 2.77277 2.78444 2.80046 2.81339 2.85249 2.86798 3.06055 3.06678 3.06866 3.08213 3.08772 3.10227 3.10677 3.11745 3.12342 3.13535 3.13888 3.15076 3.16344 3.16682 3.17448 3.18119 3.19047 3.19394 3.29001 3.30113 3.30488 3.31765 3.32297 3.32948 3.34048 3.35058 3.37111 3.68318 3.69646 3.70447 3.71807 3.71987 3.72755 3.74006 3.74905 3.77413 3.89560 3.89990 3.90733 3.92139 3.93056 3.94017 3.94185 3.94669 3.95539 5.00410 5.01047 5.01207 5.03111 5.03340 5.04795 5.05667 5.06314 5.06882 5.36170 5.37532 5.38825 5.40364 5.44625 5.45204 5.47451 5.48674 5.50028 5.64848 5.65687 5.66597 5.67067 5.67665 5.68297 5.73195 5.74741 5.75305 49.87265 49.88301 49.89370 49.90963 49.92207 49.92904 49.94069 49.94871 49.97600 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 -0.751950 0.413516 0.340980 0.317668 0.425510 0.399764 -0.780394 0.409820 -0.762877 0.363097 0.372755 0.388349 -0.746996 0.337271 -0.739157 0.420670 -0.722054 0.310830 -0.752337 0.424589 0.334672 -0.724811 0.404399 0.314790 -0.756318 0.365245 0.392968 -0.00000 8.24522370e-01 4.33100469e-01 -3.52744987e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0957 1.1008 -0.8966 2.5314 -67.4402 -45.9651 -67.8804 -9.4323 24.6877 12.2503 -7.0116 14.4635 -7.4518 -9.4323 24.6877 12.2503 22.3582 32.4032 -17.7605 13.0798 11.0935 10.6036 8.3420 -24.9520 3.2358 -10.0135 -1740.3154 -625.5359 -628.6912 -49.5132 279.7062 -96.0521 67.2776 81.0214 67.9562 -377.0914 -290.1383 -237.6558 18.8106 53.0841 -0.1411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3272801 1.717E-9 2.41E-5 11.8531808,14.646522,-26.4997029,-0.302234,3.8394002,-3.5093436 C01 [X(H18O9)] -0.0289453 -0.4453193 -0.8903343 0.000001873 -0.000006896 -0.000030360 0.000006116 0.000037975 0.000027145 -0.000023771 -0.000009551 0.000009941 0.000007327 -0.000016925 -0.000013386 -0.000002445 0.000009423 0.000029147 0.000037452 0.000013770 0.000017755 0.000031056 -0.000049344 -0.000010804 -0.000010362 0.000003579 -0.000011044 0.000013047 -0.000004579 0.000029333 -0.000002949 -0.000006739 0.000012512 -0.000050445 0.000034634 0.000049242 -0.000041976 0.000000665 -0.000011515 -0.000016039 -0.000002101 0.000031126 0.000004214 0.000005870 -0.000017547 0.000011697 0.000041588 0.000020071 -0.000035492 -0.000041718 -0.000028896 -0.000023553 -0.000044428 -0.000023238 0.000010579 0.000019717 0.000009924 0.000028630 -0.000007149 0.000021772 0.000033203 0.000008117 -0.000073262 -0.000011632 -0.000004587 0.000001091 0.000026110 -0.000011737 -0.000014735 -0.000003305 0.000019973 0.000002646 -0.000009167 -0.000001990 0.000003676 0.000018433 0.000022769 0.000017695 0.000009819 -0.000010007 0.000015117 -0.000008423 -0.000000327 -0.000063404 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:2.1638,-.6681,1.0762;2.0417,-.4043,.1282;2.9049,-1.2858,1.0923;-3.4528,.8656,-1.1416;-2.2137,-1.0224,-1.0362;-.4255,-2.1626,-1.7797;1.6283,.1232,-1.4586;1.1869,-.6734,-1.8252;-.602,1.6027,1.8183;-.6866,.6234,1.8224;.9081,.7694,-1.3048;.3224,1.7521,2.1092;-1.8006,-1.8524,-.6935;-2.5009,-2.5168,-.6841;-2.7085,.5279,-1.655;-1.9415,1.0887,-1.3956;.3618,-2.1883,-2.3679;.8745,-2.9494,-2.069;-.4627,1.8925,-.8684;-.5126,1.87,.1224;-.3846,2.8229,-1.1132;2.1162,1.6872,2.5132;2.2528,.8557,2.0073;2.6068,2.3613,2.0273;-.531,-1.1908,1.7143;.4215,-1.15,1.4973;-.9744,-1.4572,.883; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF186 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:2.1638,-.6681,1.0762;2.0417,-.4043,.1282;2.9049,-1.2858,1.0923;-3.4528,.8656,-1.1416;-2.2137,-1.0224,-1.0362;-.4255,-2.1626,-1.7797;1.6283,.1232,-1.4586;1.1869,-.6734,-1.8252;-.602,1.6027,1.8183;-.6866,.6234,1.8224;.9081,.7694,-1.3048;.3224,1.7521,2.1092;-1.8006,-1.8524,-.6935;-2.5009,-2.5168,-.6841;-2.7085,.5279,-1.655;-1.9415,1.0887,-1.3956;.3618,-2.1883,-2.3679;.8745,-2.9494,-2.069;-.4627,1.8925,-.8684;-.5126,1.87,.1224;-.3846,2.8229,-1.1132;2.1162,1.6872,2.5132;2.2528,.8557,2.0073;2.6068,2.3613,2.0273;-.531,-1.1908,1.7143;.4215,-1.15,1.4973;-.9744,-1.4572,.883; Optimization 9Agua-solo CONF186 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/CONF186/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 5 6 6 7 7 8 9 9 9 10 11 12 13 13 15 16 17 19 19 22 22 25 25 2 3 23 26 7 15 13 15 13 17 8 11 17 10 12 20 25 19 22 14 27 16 19 18 20 21 23 24 26 27 0.9916 0.9649 1.7879 1.8561 1.7225 0.9652 0.9885 1.741 1.7796 0.9831 0.9818 0.9797 1.8084 0.9829 0.9805 1.7192 1.8241 1.8251 1.8399 0.9653 1.8233 0.9849 1.7638 0.9651 0.9923 0.9653 0.9829 0.965 0.9778 0.979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 23 2 2 8 10 10 12 5 5 5 6 6 14 4 4 5 6 6 8 11 11 11 16 16 20 12 12 23 10 10 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 23 26 23 26 26 8 11 11 12 20 20 6 14 27 14 27 27 5 16 16 8 18 18 16 20 21 20 21 21 23 24 24 26 27 27 106.3067 106.0981 99.8095 119.9098 123.4365 98.6208 101.7378 103.5191 105.2617 103.3964 99.4074 102.7051 104.9323 106.1478 107.886 116.5239 102.4371 118.0021 109.977 105.1447 101.0748 99.4349 105.1147 108.981 106.1309 105.2267 118.1513 104.2333 115.5448 106.213 93.0024 111.1289 105.1313 93.137 106.4014 105.3133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 13 13 7 9 7 9 15 9 1 1 13 1 13 13 7 9 7 9 15 9 1 1 13 2 5 6 8 10 11 12 16 20 23 26 27 2 5 6 8 10 11 12 16 20 23 26 27 7 15 17 17 25 19 22 19 19 22 25 25 7 15 17 17 25 19 22 19 19 22 25 25 4 7 1 4 2 6 7 6 1 4 6 2 4 7 1 4 2 6 7 6 1 4 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.8015 175.441 179.5244 169.7109 177.9427 171.3494 172.8207 174.9776 170.1267 182.8325 178.7388 178.165 180.5512 187.386 184.4918 177.8701 174.743 188.0277 182.6425 174.0077 175.3935 192.3833 176.8114 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 3 3 23 23 26 26 2 2 3 3 26 26 2 2 3 3 23 23 2 2 11 11 2 2 2 8 8 8 10 10 10 12 12 12 10 10 20 20 12 12 20 20 6 6 14 14 27 27 5 5 14 14 27 27 5 5 6 6 14 14 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 7 7 7 7 7 7 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 19 19 19 19 19 19 8 11 8 11 8 11 12 24 12 24 12 24 10 27 10 27 10 27 6 18 6 18 16 20 21 16 20 21 11 16 21 11 16 21 23 24 23 24 26 27 26 27 4 16 4 16 4 16 8 18 8 18 8 18 10 26 10 26 10 26 11 20 21 11 20 21 74.8611 -176.8519 -154.7816 -46.4946 -54.2968 53.9901 70.4705 -40.557 -167.2898 81.6828 -31.1829 -142.2104 -77.9794 27.6251 163.6746 -90.7209 29.1574 134.7619 67.5059 -41.526 -39.2596 -148.2915 -107.7192 1.6541 119.5118 -2.5445 106.8289 -135.3134 -53.9364 55.6559 179.2025 51.551 161.1433 -75.3101 33.6859 139.6875 -67.2258 38.7758 -29.9773 -135.8485 73.9241 -31.9471 -177.7267 -67.5937 57.8082 167.9413 -71.3034 38.8296 64.1047 175.8314 -178.8725 -67.1458 -47.3713 64.3554 -6.4388 -103.7574 103.5791 6.2604 -126.327 136.3543 156.5972 46.8553 -70.2095 43.2856 -66.4564 176.4789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00062 0.00071 0.00107 0.00131 0.00163 0.00176 0.00231 0.00244 0.00258 0.00288 0.00352 0.00377 0.00431 0.00447 0.00528 0.00575 0.00588 0.00650 0.00685 0.00761 0.00802 0.00885 0.00932 0.00970 0.01025 0.01068 0.01103 0.01123 0.01175 0.01192 0.01221 0.01293 0.01308 0.01339 0.01417 0.01443 0.01478 0.01497 0.01557 0.01600 0.01662 0.01735 0.01862 0.01904 0.01951 0.02024 0.02098 0.04273 0.04308 0.04359 0.04546 0.04724 0.05285 0.05490 0.06219 0.06313 0.37012 0.38894 0.40757 0.41200 0.42941 0.43394 0.44176 0.44879 0.45003 0.45196 0.46426 0.47093 0.52625 0.52636 0.52654 0.52712 0.52742 0.52778 Angle between quadratic step and forces= 70.33 degrees. 1 2 3 0.00318381 0.00001165 0.00000000 0.00001252 0.00000295 0.00000295 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.87380 1.82348 3.37869 3.50746 3.25513 1.82394 1.86797 3.29001 3.36290 1.85785 1.85524 1.85145 3.41744 1.85749 1.85292 3.24888 3.44701 3.44886 3.47684 1.82418 3.44548 1.86112 3.33316 1.82387 1.87509 1.82411 1.85737 1.82356 1.84773 1.85013 1.85540 1.85176 1.74200 2.09282 2.15437 1.72126 1.77566 1.80675 1.83716 1.80461 1.73499 1.79254 1.83141 1.85263 1.88297 2.03373 1.78786 2.05952 1.91946 1.83512 1.76409 1.73547 1.83460 1.90208 1.85233 1.83655 2.06213 1.81921 2.01664 1.85377 1.62320 1.93956 1.83489 1.62555 1.85705 1.83806 3.01637 2.99850 3.06202 3.13329 2.96201 3.10569 2.99061 3.01629 3.05394 2.96927 3.19103 3.11958 3.10957 3.15121 3.27050 3.21999 3.10442 3.04984 3.28170 3.18771 3.03701 3.06119 3.35772 3.08594 1.30657 -3.08665 -2.70145 -0.81148 -0.94766 0.94231 1.22994 -0.70785 -2.91976 1.42563 -0.54424 -2.48204 -1.36100 0.48215 2.85666 -1.58338 0.50889 2.35204 1.17820 -0.72476 -0.68521 -2.58817 -1.88005 0.02887 2.08587 -0.04441 1.86452 -2.36167 -0.94137 0.97138 3.12767 0.89973 2.81248 -1.31441 0.58793 2.43801 -1.17331 0.67677 -0.52320 -2.37100 1.29022 -0.55758 -3.10192 -1.17973 1.00894 2.93113 -1.24448 0.67770 1.11884 3.06884 -3.12191 -1.17192 -0.82678 1.12321 -0.11238 -1.81091 1.80780 0.10926 -2.20482 2.37983 2.73314 0.81778 -1.22539 0.75548 -1.15988 3.08014 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 -0.00004 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00058 -0.00162 -0.00029 -0.00003 -0.00002 0.00011 0.00035 -0.00001 -0.00004 0.00021 0.00148 0.00005 -0.00016 0.00242 -0.00087 -0.00278 0.00215 -0.00002 -0.00213 -0.00020 0.00151 -0.00000 -0.00030 -0.00000 -0.00012 -0.00002 0.00007 0.00012 0.00011 -0.00086 0.00013 0.00290 -0.00363 0.00108 -0.00044 -0.00112 0.00014 0.00003 -0.00001 -0.00097 0.00189 -0.00002 0.00146 -0.00236 -0.00478 0.00399 -0.00030 0.00013 -0.00107 -0.00229 -0.00011 -0.00726 -0.00016 -0.00023 0.00084 0.00078 -0.00109 -0.00005 -0.00007 -0.00130 0.00003 0.00032 -0.00033 0.00028 -0.00050 0.00053 0.00279 0.00235 -0.00022 0.00034 -0.00079 -0.00016 0.00026 -0.00037 0.00031 0.00174 0.00134 -0.00071 -0.00097 0.00251 0.00068 0.00160 -0.00069 -0.00005 -0.00040 -0.00045 -0.00002 -0.00025 -0.00354 -0.00394 -0.00005 -0.00044 0.00094 0.00055 0.00171 0.00323 0.00332 0.00484 0.00142 0.00294 -0.00037 -0.00062 0.00145 0.00120 -0.00105 -0.00130 0.00357 0.00681 0.00511 0.00835 -0.00214 -0.00122 -0.00084 -0.00262 -0.00170 -0.00132 0.00132 0.00128 0.00034 0.00120 0.00115 0.00022 -0.00075 -0.00094 -0.00053 -0.00072 0.00036 0.00002 -0.00068 -0.00102 0.00140 0.00110 0.00343 0.00314 -0.00263 -0.00292 -0.00464 -0.01296 -0.00501 -0.01333 -0.00560 -0.01391 0.00296 0.00229 0.00386 0.00319 -0.00048 -0.00115 0.00085 0.00090 0.00102 0.00159 0.00165 0.00177 -0.00003 -0.00003 0.00058 -0.00162 -0.00029 -0.00003 -0.00002 0.00011 0.00035 -0.00001 -0.00004 0.00021 0.00148 0.00005 -0.00016 0.00242 -0.00087 -0.00278 0.00215 -0.00002 -0.00213 -0.00020 0.00151 -0.00000 -0.00030 -0.00000 -0.00012 -0.00002 0.00007 0.00012 0.00011 -0.00086 0.00013 0.00290 -0.00363 0.00108 -0.00044 -0.00112 0.00014 0.00003 -0.00001 -0.00097 0.00189 -0.00002 0.00147 -0.00236 -0.00479 0.00398 -0.00029 0.00013 -0.00108 -0.00230 -0.00013 -0.00726 -0.00016 -0.00023 0.00085 0.00078 -0.00109 -0.00005 -0.00007 -0.00130 0.00003 0.00032 -0.00033 0.00028 -0.00050 0.00053 0.00278 0.00235 -0.00022 0.00035 -0.00079 -0.00016 0.00026 -0.00037 0.00031 0.00174 0.00134 -0.00071 -0.00098 0.00251 0.00068 0.00160 -0.00069 -0.00005 -0.00040 -0.00045 -0.00002 -0.00025 -0.00354 -0.00394 -0.00005 -0.00044 0.00094 0.00055 0.00171 0.00323 0.00332 0.00484 0.00142 0.00295 -0.00037 -0.00062 0.00145 0.00119 -0.00105 -0.00130 0.00357 0.00680 0.00512 0.00835 -0.00214 -0.00122 -0.00084 -0.00262 -0.00170 -0.00132 0.00132 0.00127 0.00034 0.00120 0.00115 0.00022 -0.00075 -0.00094 -0.00053 -0.00072 0.00036 0.00002 -0.00068 -0.00102 0.00140 0.00110 0.00343 0.00313 -0.00263 -0.00292 -0.00465 -0.01296 -0.00502 -0.01333 -0.00560 -0.01391 0.00296 0.00229 0.00386 0.00319 -0.00049 -0.00116 0.00085 0.00090 0.00102 0.00159 0.00165 0.00177 1.87377 1.82345 3.37927 3.50584 3.25484 1.82390 1.86794 3.29011 3.36324 1.85784 1.85520 1.85166 3.41893 1.85754 1.85276 3.25130 3.44614 3.44608 3.47899 1.82417 3.44335 1.86092 3.33466 1.82386 1.87479 1.82411 1.85726 1.82354 1.84781 1.85025 1.85551 1.85090 1.74213 2.09572 2.15074 1.72233 1.77521 1.80563 1.83730 1.80464 1.73497 1.79157 1.83330 1.85261 1.88443 2.03137 1.78308 2.06351 1.91917 1.83525 1.76301 1.73317 1.83446 1.89482 1.85218 1.83632 2.06297 1.82000 2.01555 1.85371 1.62313 1.93826 1.83492 1.62587 1.85672 1.83834 3.01586 2.99903 3.06481 3.13564 2.96179 3.10603 2.98982 3.01613 3.05420 2.96890 3.19134 3.12132 3.11091 3.15050 3.26953 3.22250 3.10510 3.05144 3.28101 3.18766 3.03660 3.06075 3.35770 3.08569 1.30303 -3.09058 -2.70149 -0.81192 -0.94672 0.94285 1.23165 -0.70462 -2.91644 1.43048 -0.54282 -2.47909 -1.36137 0.48153 2.85811 -1.58219 0.50784 2.35074 1.18177 -0.71797 -0.68009 -2.57983 -1.88220 0.02765 2.08504 -0.04703 1.86281 -2.36299 -0.94005 0.97265 3.12801 0.90093 2.81363 -1.31419 0.58718 2.43707 -1.17384 0.67604 -0.52284 -2.37098 1.28954 -0.55860 -3.10052 -1.17863 1.01238 2.93426 -1.24711 0.67478 1.11419 3.05588 -3.12693 -1.18525 -0.83238 1.10930 -0.10941 -1.80861 1.81165 0.11245 -2.20531 2.37867 2.73399 0.81868 -1.22436 0.75707 -1.15824 3.08191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.026341 0.003184 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.047902e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 598.8113923485 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) -0.0247208496 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.991572 0.000000 0.964944 1.565771 0.000000 6.230363 5.780558 7.073895 0.000000 4.873450 4.454931 5.549830 2.260716 0.000000 4.134560 3.580361 4.484338 4.329141 2.247336 0.000000 2.708919 1.722538 3.181514 5.144884 4.031400 3.089727 0.000000 3.061508 2.149192 3.440721 4.935912 3.508400 2.195422 0.981751 0.000000 3.654695 3.724740 4.600995 4.175162 4.199653 5.211005 4.231033 4.653668 0.000000 3.217056 3.371954 4.132464 4.061570 3.634906 4.561297 4.046512 4.300856 0.982943 0.000000 3.051613 2.171652 3.735913 4.365034 3.609448 3.255822 0.979744 1.558881 3.567758 3.513391 0.000000 3.211694 3.395622 4.114888 5.060245 4.901334 5.568459 4.133746 4.702146 0.980525 1.540846 3.600582 0.000000 4.500134 4.187558 5.064828 3.212196 0.988486 1.779569 4.030665 3.405357 4.436675 3.701470 3.818970 5.035374 0.000000 5.317497 5.075189 5.821862 3.543412 1.561953 2.373391 4.961857 4.277907 5.180549 4.408535 4.775472 5.830668 0.965316 0.000000 5.712191 5.158790 6.507511 0.965186 1.740997 3.530765 4.360099 4.080018 4.201960 4.023634 3.641513 4.985373 2.723003 3.202475 0.000000 5.103909 4.518536 5.942731 1.548620 2.158646 3.607859 3.698676 3.616211 3.519639 3.485248 2.868916 4.224804 3.027031 3.717306 0.984862 0.000000 4.173798 3.497937 4.388087 5.038010 3.125099 0.983131 2.788237 1.808434 5.729373 5.154043 3.190074 5.964320 2.755449 3.337396 4.160889 4.121859 0.000000 4.093780 3.559153 4.109003 5.842952 3.783825 1.546900 3.222097 2.310270 6.165478 5.508649 3.796624 6.313961 3.201806 3.674032 5.010113 4.968901 0.965149 0.000000 4.151654 3.541213 5.028549 3.173362 3.404499 4.156369 2.801950 3.196939 2.705892 2.983471 1.825060 3.082527 3.980574 4.861043 2.743077 1.763830 4.425079 5.164627 0.000000 3.809841 3.420084 4.751782 3.354271 3.549863 4.459482 3.183454 3.626349 1.719235 2.115276 2.294918 2.158402 4.022535 4.883339 3.127586 2.226273 4.841072 5.472901 0.992254 0.000000 4.845132 4.224120 5.706754 3.639470 4.258829 5.030016 3.385216 3.898834 3.182815 3.680639 2.434122 3.468517 4.903059 5.759767 3.310706 2.347600 5.219574 5.984872 0.965279 1.565626 0.000000 2.759444 3.173030 3.388182 6.711691 6.219983 6.301620 4.296434 5.025741 2.806867 3.076417 4.108430 1.839863 6.176845 7.015242 6.480378 5.665866 6.474810 6.635992 4.257674 3.558136 4.549188 0.000000 1.787925 2.272235 2.418332 6.516945 5.721909 5.533999 3.597068 4.261751 2.957014 2.954397 3.575720 2.130864 5.573050 6.419910 6.175325 5.406179 5.655498 5.744087 4.088817 3.497098 4.534753 0.982879 0.000000 3.205876 3.402071 3.776767 6.999864 6.638618 6.644803 4.256472 5.105583 3.303855 3.729406 4.064792 2.365644 6.677066 7.565403 6.721050 5.832910 6.712424 6.927001 4.245730 3.687955 4.361727 0.964986 1.546741 0.000000 2.818194 3.122954 3.493079 4.574038 3.228773 3.628135 4.056652 3.968266 2.796339 1.824081 3.876587 3.089476 2.801263 3.375031 4.364316 4.105696 4.296095 4.402393 4.022588 3.450037 4.911822 3.991085 3.467540 4.749827 0.000000 1.856068 2.248404 2.519888 5.102645 3.657795 3.532950 3.437257 3.442715 2.954298 2.116253 3.431082 2.967524 3.198602 3.894514 4.748603 4.354815 4.002718 4.020137 3.954069 3.447194 4.821677 3.457375 2.763424 4.169531 0.977779 0.000000 3.241594 3.282489 3.888709 3.954401 2.325609 2.808692 3.841188 3.552472 3.221267 2.300942 3.645211 3.672153 1.823268 2.430808 3.659141 3.550900 3.590025 3.789333 3.814370 3.444096 4.759418 4.700664 4.126540 5.358603 0.979048 1.555707 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:-1.7097,1.7872,.2638;-1.0945,1.675,-.5057;-1.8865,2.7332,.3337;2.4294,-2.8667,.1022;2.4453,-.7081,.7738;2.4113,1.4615,.189;.0197,1.2806,-1.7588;.8706,1.579,-1.3706;-1.5914,-1.8514,.5858;-1.1263,-1.2363,1.1953;.0544,.3018,-1.7346;-2.3931,-1.3504,.3256;2.3231,.0994,1.3307;3.007,.0622,2.0111;2.4981,-2.0245,-.3643;1.6335,-1.9131,-.8227;2.3735,2.1312,-.5298;2.1944,2.9686,-.0845;.0665,-1.5112,-1.5255;-.5818,-1.6939,-.7968;-.207,-2.0577,-2.2728;-3.6858,-.1071,-.0846;-3.0587,.646,-.0095;-3.9218,-.1461,-1.0194;-.3655,.1425,2.1159;-.785,.8217,1.5513;.5819,.1503,1.869; 0.8704957 0.5734070 0.4992002 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.05D-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 -688.327280133792 -688.327280134 1 6.859626082167e+02 -2.825180450095e+03 8.520931965710e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.87D+01 1.25D+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= 1.11D+00 1.34D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.09D-02 1.11D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.28D-05 5.32D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.54D-08 1.95D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.61D-11 6.10D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.83D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.823 -0.142 99.456 2.225 1.703 96.647 92.465 -0.143 92.967 2.864 1.652 89.947 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4355.700S Sat Oct 1 16:27:38 2022 -19.13010 -19.12900 -19.12738 -19.12481 -19.12270 -19.12228 -19.11308 -19.11268 -19.11170 -1.02831 -1.02176 -1.01927 -1.01222 -1.00924 -1.00592 -0.99913 -0.99256 -0.98952 -0.54356 -0.53981 -0.53789 -0.53101 -0.53009 -0.52859 -0.52440 -0.52423 -0.51781 -0.43258 -0.42950 -0.42393 -0.40584 -0.40241 -0.39536 -0.38611 -0.38476 -0.37041 -0.33101 -0.32750 -0.32608 -0.32382 -0.32245 -0.32195 -0.31721 -0.31503 -0.31158 0.00358 0.03550 0.04248 0.05793 0.07259 0.07864 0.08749 0.10250 0.10619 0.11537 0.12948 0.13478 0.13705 0.14372 0.14710 0.15087 0.15668 0.16391 0.16888 0.17179 0.18064 0.19028 0.20054 0.20415 0.20987 0.21701 0.22125 0.22731 0.23024 0.23263 0.24083 0.25028 0.25973 0.26465 0.26999 0.27390 0.28003 0.28109 0.28570 0.28818 0.29371 0.29855 0.30305 0.30485 0.33611 0.34305 0.37824 0.39315 0.42584 0.45750 0.45959 0.47365 0.47616 0.49356 0.50903 0.51021 0.52475 0.54229 0.54839 0.55332 0.57770 0.58394 0.59467 0.60399 0.61461 0.62288 0.63027 0.64608 0.65094 0.66199 0.67019 0.69101 0.92467 0.95063 0.96691 0.96958 0.97938 0.99136 1.00059 1.00694 1.01375 1.01892 1.03177 1.04033 1.05723 1.06343 1.06671 1.07472 1.08066 1.08849 1.09224 1.10115 1.10637 1.10875 1.11537 1.12374 1.12717 1.16209 1.16785 1.20708 1.22236 1.23807 1.25192 1.26555 1.28895 1.29877 1.30488 1.31294 1.32398 1.33057 1.34175 1.36143 1.36762 1.37911 1.39447 1.40804 1.41519 1.42854 1.43926 1.44687 1.46377 1.47583 1.51017 1.51531 1.53607 1.55449 1.57270 1.58806 1.59540 1.61466 1.61745 1.62890 1.67129 1.68052 1.69167 1.70695 1.71871 1.75025 1.76081 1.77828 1.79162 1.81941 1.83184 1.83844 2.01687 2.02821 2.03110 2.04671 2.04757 2.05651 2.25553 2.26157 2.26950 2.29403 2.31685 2.32233 2.34130 2.37216 2.37693 2.39482 2.44272 2.47399 2.56260 2.57886 2.58419 2.58638 2.60884 2.62898 2.67535 2.69864 2.71615 2.72398 2.72603 2.74046 2.77277 2.78444 2.80046 2.81339 2.85249 2.86798 3.06055 3.06678 3.06866 3.08213 3.08772 3.10227 3.10677 3.11745 3.12342 3.13535 3.13888 3.15076 3.16344 3.16682 3.17448 3.18119 3.19047 3.19394 3.29001 3.30113 3.30488 3.31765 3.32297 3.32948 3.34048 3.35058 3.37111 3.68318 3.69646 3.70447 3.71807 3.71987 3.72755 3.74006 3.74905 3.77413 3.89560 3.89990 3.90733 3.92139 3.93056 3.94017 3.94185 3.94669 3.95539 5.00410 5.01047 5.01207 5.03111 5.03340 5.04795 5.05667 5.06314 5.06882 5.36170 5.37532 5.38825 5.40364 5.44625 5.45204 5.47451 5.48674 5.50028 5.64848 5.65687 5.66597 5.67067 5.67665 5.68297 5.73195 5.74741 5.75305 49.87265 49.88301 49.89370 49.90963 49.92207 49.92904 49.94069 49.94871 49.97600 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 -0.751950 0.413516 0.340980 0.317668 0.425510 0.399764 -0.780394 0.409820 -0.762877 0.363098 0.372755 0.388349 -0.746996 0.337271 -0.739157 0.420670 -0.722054 0.310830 -0.752337 0.424589 0.334672 -0.724812 0.404399 0.314790 -0.756318 0.365245 0.392968 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 0.002547 0.002180 -0.011430 0.015785 -0.000819 -0.011459 0.006924 -0.005622 0.001895 0.00000 8.24522517e-01 4.33100613e-01 -3.52745092e-01 1.00823499e+02 -1.41598870e-01 9.94558158e+01 2.22487486e+00 1.70264515e+00 9.66465360e+01 -7.2676 -5.6894 -0.0002 0.0008 0.0010 11.2071 29.2084 36.2158 40.8225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8752 36.1502 40.6145 44.1760 56.3657 60.4394 73.3320 77.6673 88.8407 173.7201 178.7365 187.3661 195.4253 197.2537 205.2079 215.1773 215.5013 224.9785 237.0964 239.1884 256.1917 261.9166 267.5735 269.8808 276.6156 284.1378 301.9942 394.1928 396.3633 438.4279 465.7105 474.4427 492.1732 545.4383 566.3831 590.8447 645.0562 656.6151 668.1075 720.7300 729.8420 739.1927 751.3577 773.7380 785.8335 805.9276 877.4330 893.8134 1601.2372 1602.3443 1610.0582 1620.2688 1624.0811 1628.7265 1637.1724 1643.2397 1674.1069 3225.5387 3244.9776 3301.8783 3405.8368 3418.1425 3429.8545 3439.1925 3469.3582 3503.4019 3513.5924 3518.0956 3557.0527 3826.7333 3828.0824 3828.5401 3830.9754 3831.4132 3833.4551 5.2216 5.3930 5.2954 5.4149 6.3210 6.5228 6.5297 6.7288 7.0973 5.0980 5.2141 4.4172 4.7895 5.4218 3.3687 4.1589 3.7172 3.1877 1.2037 1.2786 4.1335 1.5037 2.9438 3.2536 1.5053 1.3305 1.2875 1.0598 1.0702 1.0609 1.0719 1.0716 1.0861 1.0436 1.0406 1.0431 1.0395 1.0614 1.0430 1.0448 1.0440 1.0481 1.0521 1.0386 1.0398 1.0488 1.0388 1.0348 1.0760 1.0753 1.0742 1.0717 1.0703 1.0690 1.0683 1.0659 1.0692 1.0673 1.0671 1.0666 1.0639 1.0641 1.0688 1.0585 1.0577 1.0663 1.0739 1.0603 1.0809 1.0662 1.0667 1.0670 1.0670 1.0667 1.0670 0.0026 0.0042 0.0051 0.0062 0.0118 0.0140 0.0207 0.0239 0.0330 0.0906 0.0981 0.0914 0.1078 0.1243 0.0836 0.1135 0.1017 0.0951 0.0399 0.0431 0.1598 0.0608 0.1242 0.1396 0.0679 0.0633 0.0692 0.0970 0.0991 0.1201 0.1370 0.1421 0.1550 0.1829 0.1967 0.2145 0.2548 0.2696 0.2743 0.3198 0.3276 0.3374 0.3499 0.3663 0.3783 0.4014 0.4712 0.4871 1.6254 1.6267 1.6406 1.6576 1.6633 1.6708 1.6870 1.6958 1.7655 6.5424 6.6204 6.8514 7.2711 7.3253 7.4078 7.3766 7.5007 7.7110 7.8109 7.7319 8.0580 9.1990 9.2095 9.2147 9.2263 9.2259 9.2380 8.7447 12.6991 0.1415 3.9160 3.3191 1.8760 5.4694 7.6219 2.2616 12.8669 8.4622 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1638,-.6681,1.0762;2.0417,-.4043,.1282;2.9049,-1.2858,1.0923;-3.4528,.8656,-1.1416;-2.2137,-1.0224,-1.0362;-.4255,-2.1626,-1.7797;1.6283,.1232,-1.4586;1.1869,-.6734,-1.8252;-.602,1.6027,1.8183;-.6866,.6234,1.8224;.9081,.7694,-1.3048;.3224,1.7521,2.1092;-1.8006,-1.8524,-.6935;-2.5009,-2.5168,-.6841;-2.7085,.5279,-1.655;-1.9415,1.0887,-1.3956;.3618,-2.1883,-2.3679;.8745,-2.9494,-2.069;-.4627,1.8925,-.8684;-.5126,1.87,.1224;-.3846,2.8229,-1.1132;2.1162,1.6872,2.5132;2.2528,.8557,2.0073;2.6068,2.3613,2.0273;-.531,-1.1908,1.7143;.4215,-1.15,1.4973;-.9744,-1.4572,.883; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1638,-.6681,1.0762;2.0417,-.4043,.1282;2.9049,-1.2858,1.0923;-3.4528,.8656,-1.1416;-2.2137,-1.0224,-1.0362;-.4255,-2.1626,-1.7797;1.6283,.1232,-1.4586;1.1869,-.6734,-1.8252;-.602,1.6027,1.8183;-.6866,.6234,1.8224;.9081,.7694,-1.3048;.3224,1.7521,2.1092;-1.8006,-1.8524,-.6935;-2.5009,-2.5168,-.6841;-2.7085,.5279,-1.655;-1.9415,1.0887,-1.3956;.3618,-2.1883,-2.3679;.8745,-2.9494,-2.069;-.4627,1.8925,-.8684;-.5126,1.87,.1224;-.3846,2.8229,-1.1132;2.1162,1.6872,2.5132;2.2528,.8557,2.0073;2.6068,2.3613,2.0273;-.531,-1.1908,1.7143;.4215,-1.15,1.4973;-.9744,-1.4572,.883; 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 CONF186 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 45 598.8113923485 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) -0.0247208496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.991572 0.000000 0.964944 1.565771 0.000000 6.230363 5.780558 7.073895 0.000000 4.873450 4.454931 5.549830 2.260716 0.000000 4.134560 3.580361 4.484338 4.329141 2.247336 0.000000 2.708919 1.722538 3.181514 5.144884 4.031400 3.089727 0.000000 3.061508 2.149192 3.440721 4.935912 3.508400 2.195422 0.981751 0.000000 3.654695 3.724740 4.600995 4.175162 4.199653 5.211005 4.231033 4.653668 0.000000 3.217056 3.371954 4.132464 4.061570 3.634906 4.561297 4.046512 4.300856 0.982943 0.000000 3.051613 2.171652 3.735913 4.365034 3.609448 3.255822 0.979744 1.558881 3.567758 3.513391 0.000000 3.211694 3.395622 4.114888 5.060245 4.901334 5.568459 4.133746 4.702146 0.980525 1.540846 3.600582 0.000000 4.500134 4.187558 5.064828 3.212196 0.988486 1.779569 4.030665 3.405357 4.436675 3.701470 3.818970 5.035374 0.000000 5.317497 5.075189 5.821862 3.543412 1.561953 2.373391 4.961857 4.277907 5.180549 4.408535 4.775472 5.830668 0.965316 0.000000 5.712191 5.158790 6.507511 0.965186 1.740997 3.530765 4.360099 4.080018 4.201960 4.023634 3.641513 4.985373 2.723003 3.202475 0.000000 5.103909 4.518536 5.942731 1.548620 2.158646 3.607859 3.698676 3.616211 3.519639 3.485248 2.868916 4.224804 3.027031 3.717306 0.984862 0.000000 4.173798 3.497937 4.388087 5.038010 3.125099 0.983131 2.788237 1.808434 5.729373 5.154043 3.190074 5.964320 2.755449 3.337396 4.160889 4.121859 0.000000 4.093780 3.559153 4.109003 5.842952 3.783825 1.546900 3.222097 2.310270 6.165478 5.508649 3.796624 6.313961 3.201806 3.674032 5.010113 4.968901 0.965149 0.000000 4.151654 3.541213 5.028549 3.173362 3.404499 4.156369 2.801950 3.196939 2.705892 2.983471 1.825060 3.082527 3.980574 4.861043 2.743077 1.763830 4.425079 5.164627 0.000000 3.809841 3.420084 4.751782 3.354271 3.549863 4.459482 3.183454 3.626349 1.719235 2.115276 2.294918 2.158402 4.022535 4.883339 3.127586 2.226273 4.841072 5.472901 0.992254 0.000000 4.845132 4.224120 5.706754 3.639470 4.258829 5.030016 3.385216 3.898834 3.182815 3.680639 2.434122 3.468517 4.903059 5.759767 3.310706 2.347600 5.219574 5.984872 0.965279 1.565626 0.000000 2.759444 3.173030 3.388182 6.711691 6.219983 6.301620 4.296434 5.025741 2.806867 3.076417 4.108430 1.839863 6.176845 7.015242 6.480378 5.665866 6.474810 6.635992 4.257674 3.558136 4.549188 0.000000 1.787925 2.272235 2.418332 6.516945 5.721909 5.533999 3.597068 4.261751 2.957014 2.954397 3.575720 2.130864 5.573050 6.419910 6.175325 5.406179 5.655498 5.744087 4.088817 3.497098 4.534753 0.982879 0.000000 3.205876 3.402071 3.776767 6.999864 6.638618 6.644803 4.256472 5.105583 3.303855 3.729406 4.064792 2.365644 6.677066 7.565403 6.721050 5.832910 6.712424 6.927001 4.245730 3.687955 4.361727 0.964986 1.546741 0.000000 2.818194 3.122954 3.493079 4.574038 3.228773 3.628135 4.056652 3.968266 2.796339 1.824081 3.876587 3.089476 2.801263 3.375031 4.364316 4.105696 4.296095 4.402393 4.022588 3.450037 4.911822 3.991085 3.467540 4.749827 0.000000 1.856068 2.248404 2.519888 5.102645 3.657795 3.532950 3.437257 3.442715 2.954298 2.116253 3.431082 2.967524 3.198602 3.894514 4.748603 4.354815 4.002718 4.020137 3.954069 3.447194 4.821677 3.457375 2.763424 4.169531 0.977779 0.000000 3.241594 3.282489 3.888709 3.954401 2.325609 2.808692 3.841188 3.552472 3.221267 2.300942 3.645211 3.672153 1.823268 2.430808 3.659141 3.550900 3.590025 3.789333 3.814370 3.444096 4.759418 4.700664 4.126540 5.358603 0.979048 1.555707 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:-1.7097,1.7872,.2638;-1.0945,1.675,-.5057;-1.8865,2.7332,.3337;2.4294,-2.8667,.1022;2.4453,-.7081,.7738;2.4113,1.4615,.189;.0197,1.2806,-1.7588;.8706,1.579,-1.3706;-1.5914,-1.8514,.5858;-1.1263,-1.2363,1.1953;.0544,.3018,-1.7346;-2.3931,-1.3504,.3256;2.3231,.0994,1.3307;3.007,.0622,2.0111;2.4981,-2.0245,-.3643;1.6335,-1.9131,-.8227;2.3735,2.1312,-.5298;2.1944,2.9686,-.0845;.0665,-1.5112,-1.5255;-.5818,-1.6939,-.7968;-.207,-2.0577,-2.2728;-3.6858,-.1071,-.0846;-3.0587,.646,-.0095;-3.9218,-.1461,-1.0194;-.3655,.1425,2.1159;-.785,.8217,1.5513;.5819,.1503,1.869; 0.8704957 0.5734070 0.4992002 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.05D-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 -688.327280133796 -688.327280134 1 6.859625964180e+02 -2.825180446453e+03 8.520932047275e+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. PT76.300S Sat Oct 1 16:27:48 2022 -19.13010 -19.12900 -19.12738 -19.12481 -19.12270 -19.12228 -19.11308 -19.11268 -19.11170 -1.02831 -1.02176 -1.01927 -1.01222 -1.00924 -1.00592 -0.99913 -0.99256 -0.98952 -0.54356 -0.53981 -0.53789 -0.53101 -0.53009 -0.52859 -0.52440 -0.52423 -0.51781 -0.43258 -0.42950 -0.42393 -0.40584 -0.40241 -0.39536 -0.38611 -0.38476 -0.37041 -0.33101 -0.32750 -0.32608 -0.32382 -0.32245 -0.32195 -0.31721 -0.31503 -0.31158 0.00358 0.03550 0.04248 0.05793 0.07259 0.07864 0.08749 0.10250 0.10619 0.11537 0.12948 0.13478 0.13705 0.14372 0.14710 0.15087 0.15668 0.16391 0.16888 0.17179 0.18064 0.19028 0.20054 0.20415 0.20987 0.21701 0.22125 0.22731 0.23024 0.23263 0.24083 0.25028 0.25973 0.26465 0.26999 0.27390 0.28003 0.28109 0.28570 0.28818 0.29371 0.29855 0.30305 0.30485 0.33611 0.34305 0.37824 0.39315 0.42584 0.45750 0.45959 0.47365 0.47616 0.49356 0.50903 0.51021 0.52475 0.54229 0.54839 0.55332 0.57770 0.58394 0.59467 0.60399 0.61461 0.62288 0.63027 0.64608 0.65094 0.66199 0.67019 0.69101 0.92467 0.95063 0.96691 0.96958 0.97938 0.99136 1.00059 1.00694 1.01375 1.01892 1.03177 1.04033 1.05723 1.06343 1.06671 1.07472 1.08066 1.08849 1.09224 1.10115 1.10637 1.10875 1.11537 1.12374 1.12717 1.16209 1.16785 1.20708 1.22236 1.23807 1.25192 1.26555 1.28895 1.29877 1.30488 1.31294 1.32398 1.33057 1.34175 1.36143 1.36762 1.37911 1.39447 1.40804 1.41519 1.42854 1.43926 1.44687 1.46377 1.47583 1.51017 1.51531 1.53607 1.55449 1.57270 1.58806 1.59540 1.61466 1.61745 1.62890 1.67129 1.68052 1.69167 1.70695 1.71871 1.75025 1.76081 1.77828 1.79162 1.81941 1.83184 1.83844 2.01687 2.02821 2.03110 2.04671 2.04757 2.05651 2.25553 2.26157 2.26950 2.29403 2.31685 2.32233 2.34130 2.37216 2.37693 2.39482 2.44272 2.47399 2.56260 2.57886 2.58419 2.58638 2.60884 2.62898 2.67535 2.69864 2.71615 2.72398 2.72603 2.74046 2.77277 2.78444 2.80046 2.81339 2.85249 2.86798 3.06055 3.06678 3.06866 3.08213 3.08772 3.10227 3.10677 3.11745 3.12342 3.13535 3.13888 3.15076 3.16344 3.16682 3.17448 3.18119 3.19047 3.19394 3.29001 3.30113 3.30488 3.31765 3.32297 3.32948 3.34048 3.35058 3.37111 3.68318 3.69646 3.70447 3.71807 3.71987 3.72755 3.74006 3.74905 3.77413 3.89560 3.89990 3.90733 3.92139 3.93056 3.94017 3.94185 3.94669 3.95539 5.00410 5.01047 5.01207 5.03111 5.03340 5.04795 5.05667 5.06314 5.06882 5.36170 5.37532 5.38825 5.40364 5.44625 5.45204 5.47451 5.48674 5.50028 5.64848 5.65687 5.66597 5.67067 5.67665 5.68297 5.73195 5.74741 5.75305 49.87265 49.88301 49.89370 49.90963 49.92207 49.92904 49.94069 49.94871 49.97600 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 -0.751950 0.413516 0.340981 0.317668 0.425510 0.399764 -0.780394 0.409820 -0.762877 0.363097 0.372755 0.388349 -0.746996 0.337270 -0.739157 0.420670 -0.722054 0.310830 -0.752337 0.424589 0.334672 -0.724811 0.404399 0.314790 -0.756318 0.365245 0.392968 -0.00000 2.0957 1.1008 -0.8966 2.5314 -67.4402 -45.9651 -67.8804 -9.4323 24.6877 12.2503 -7.0116 14.4635 -7.4518 -9.4323 24.6877 12.2503 22.3583 32.4032 -17.7605 13.0798 11.0935 10.6036 8.3420 -24.9520 3.2358 -10.0135 -1740.3155 -625.5359 -628.6912 -49.5132 279.7061 -96.0521 67.2776 81.0214 67.9562 -377.0915 -290.1384 -237.6558 18.8106 53.0841 -0.1411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 01-Oct-2022 0 Wavefunction 9Agua-solo CONF186 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3272801 RMSD=1.865e-09 Dipole=-0.0289454,-0.4453191,-0.8903342 Quadrupole=11.8531801,14.6465217,-26.4997017,-0.3022342,3.8394002,-3.5093425 PG=C01 [X(H18O9)] 0 2.1637808174 -0.6680745332 1.0762469392 0 2.0416860064 -0.4042971541 0.1282332745 0 2.9049325699 -1.2857737942 1.0923088417 0 -3.452823398 0.8655967974 -1.1416426796 0 -2.213721292 -1.0223514858 -1.0362116848 0 -0.4255353406 -2.1625819628 -1.7797070988 0 1.628342253 0.1232181711 -1.4585914895 0 1.1869459117 -0.6733850266 -1.8252347599 0 -0.602006506 1.6027236568 1.8183351179 0 -0.6865990681 0.6234364435 1.8224279909 0 0.9080982952 0.7693567517 -1.3048017312 0 0.32239355 1.7521112764 2.1091894981 0 -1.8006197949 -1.852418853 -0.6935175652 0 -2.5009115916 -2.516751968 -0.6840969086 0 -2.7084876727 0.5279337477 -1.6549959491 0 -1.9415439729 1.0886969082 -1.3955838618 0 0.3617973326 -2.1883299849 -2.3679168975 0 0.8745115328 -2.9494198935 -2.0689526493 0 -0.4626614031 1.8924789178 -0.8683868473 0 -0.5126429177 1.8699811967 0.1223522981 0 -0.384627222 2.822918591 -1.1132481847 0 2.1161728215 1.6872115988 2.5132206982 0 2.2528468072 0.8557020214 2.0072931485 0 2.6067951206 2.3612674747 2.0272824937 0 -0.5310165629 -1.1907758818 1.7142638134 0 0.4215144103 -1.1499519775 1.4973073597 0 -0.9743537601 -1.4571870204 0.8829924321 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1638,-.6681,1.0762;2.0417,-.4043,.1282;2.9049,-1.2858,1.0923;-3.4528,.8656,-1.1416;-2.2137,-1.0224,-1.0362;-.4255,-2.1626,-1.7797;1.6283,.1232,-1.4586;1.1869,-.6734,-1.8252;-.602,1.6027,1.8183;-.6866,.6234,1.8224;.9081,.7694,-1.3048;.3224,1.7521,2.1092;-1.8006,-1.8524,-.6935;-2.5009,-2.5168,-.6841;-2.7085,.5279,-1.655;-1.9415,1.0887,-1.3956;.3618,-2.1883,-2.3679;.8745,-2.9494,-2.069;-.4627,1.8925,-.8684;-.5126,1.87,.1224;-.3846,2.8229,-1.1132;2.1162,1.6872,2.5132;2.2528,.8557,2.0073;2.6068,2.3613,2.0273;-.531,-1.1908,1.7143;.4215,-1.15,1.4973;-.9744,-1.4572,.883; 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 CONF186 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 45 598.8113923485 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) -0.0247208496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.991572 0.000000 0.964944 1.565771 0.000000 6.230363 5.780558 7.073895 0.000000 4.873450 4.454931 5.549830 2.260716 0.000000 4.134560 3.580361 4.484338 4.329141 2.247336 0.000000 2.708919 1.722538 3.181514 5.144884 4.031400 3.089727 0.000000 3.061508 2.149192 3.440721 4.935912 3.508400 2.195422 0.981751 0.000000 3.654695 3.724740 4.600995 4.175162 4.199653 5.211005 4.231033 4.653668 0.000000 3.217056 3.371954 4.132464 4.061570 3.634906 4.561297 4.046512 4.300856 0.982943 0.000000 3.051613 2.171652 3.735913 4.365034 3.609448 3.255822 0.979744 1.558881 3.567758 3.513391 0.000000 3.211694 3.395622 4.114888 5.060245 4.901334 5.568459 4.133746 4.702146 0.980525 1.540846 3.600582 0.000000 4.500134 4.187558 5.064828 3.212196 0.988486 1.779569 4.030665 3.405357 4.436675 3.701470 3.818970 5.035374 0.000000 5.317497 5.075189 5.821862 3.543412 1.561953 2.373391 4.961857 4.277907 5.180549 4.408535 4.775472 5.830668 0.965316 0.000000 5.712191 5.158790 6.507511 0.965186 1.740997 3.530765 4.360099 4.080018 4.201960 4.023634 3.641513 4.985373 2.723003 3.202475 0.000000 5.103909 4.518536 5.942731 1.548620 2.158646 3.607859 3.698676 3.616211 3.519639 3.485248 2.868916 4.224804 3.027031 3.717306 0.984862 0.000000 4.173798 3.497937 4.388087 5.038010 3.125099 0.983131 2.788237 1.808434 5.729373 5.154043 3.190074 5.964320 2.755449 3.337396 4.160889 4.121859 0.000000 4.093780 3.559153 4.109003 5.842952 3.783825 1.546900 3.222097 2.310270 6.165478 5.508649 3.796624 6.313961 3.201806 3.674032 5.010113 4.968901 0.965149 0.000000 4.151654 3.541213 5.028549 3.173362 3.404499 4.156369 2.801950 3.196939 2.705892 2.983471 1.825060 3.082527 3.980574 4.861043 2.743077 1.763830 4.425079 5.164627 0.000000 3.809841 3.420084 4.751782 3.354271 3.549863 4.459482 3.183454 3.626349 1.719235 2.115276 2.294918 2.158402 4.022535 4.883339 3.127586 2.226273 4.841072 5.472901 0.992254 0.000000 4.845132 4.224120 5.706754 3.639470 4.258829 5.030016 3.385216 3.898834 3.182815 3.680639 2.434122 3.468517 4.903059 5.759767 3.310706 2.347600 5.219574 5.984872 0.965279 1.565626 0.000000 2.759444 3.173030 3.388182 6.711691 6.219983 6.301620 4.296434 5.025741 2.806867 3.076417 4.108430 1.839863 6.176845 7.015242 6.480378 5.665866 6.474810 6.635992 4.257674 3.558136 4.549188 0.000000 1.787925 2.272235 2.418332 6.516945 5.721909 5.533999 3.597068 4.261751 2.957014 2.954397 3.575720 2.130864 5.573050 6.419910 6.175325 5.406179 5.655498 5.744087 4.088817 3.497098 4.534753 0.982879 0.000000 3.205876 3.402071 3.776767 6.999864 6.638618 6.644803 4.256472 5.105583 3.303855 3.729406 4.064792 2.365644 6.677066 7.565403 6.721050 5.832910 6.712424 6.927001 4.245730 3.687955 4.361727 0.964986 1.546741 0.000000 2.818194 3.122954 3.493079 4.574038 3.228773 3.628135 4.056652 3.968266 2.796339 1.824081 3.876587 3.089476 2.801263 3.375031 4.364316 4.105696 4.296095 4.402393 4.022588 3.450037 4.911822 3.991085 3.467540 4.749827 0.000000 1.856068 2.248404 2.519888 5.102645 3.657795 3.532950 3.437257 3.442715 2.954298 2.116253 3.431082 2.967524 3.198602 3.894514 4.748603 4.354815 4.002718 4.020137 3.954069 3.447194 4.821677 3.457375 2.763424 4.169531 0.977779 0.000000 3.241594 3.282489 3.888709 3.954401 2.325609 2.808692 3.841188 3.552472 3.221267 2.300942 3.645211 3.672153 1.823268 2.430808 3.659141 3.550900 3.590025 3.789333 3.814370 3.444096 4.759418 4.700664 4.126540 5.358603 0.979048 1.555707 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:-1.7097,1.7872,.2638;-1.0945,1.675,-.5057;-1.8865,2.7332,.3337;2.4294,-2.8667,.1022;2.4453,-.7081,.7738;2.4113,1.4615,.189;.0197,1.2806,-1.7588;.8706,1.579,-1.3706;-1.5914,-1.8514,.5858;-1.1263,-1.2363,1.1953;.0544,.3018,-1.7346;-2.3931,-1.3504,.3256;2.3231,.0994,1.3307;3.007,.0622,2.0111;2.4981,-2.0245,-.3643;1.6335,-1.9131,-.8227;2.3735,2.1312,-.5298;2.1944,2.9686,-.0845;.0665,-1.5112,-1.5255;-.5818,-1.6939,-.7968;-.207,-2.0577,-2.2728;-3.6858,-.1071,-.0846;-3.0587,.646,-.0095;-3.9218,-.1461,-1.0194;-.3655,.1425,2.1159;-.785,.8217,1.5513;.5819,.1503,1.869; 0.8704957 0.5734070 0.4992002 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.05D-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 -688.327280133796 -688.327280134 1 6.859625964180e+02 -2.825180446453e+03 8.520932047275e+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 7.7340 160.31 0.0402 0.000 44 46 0.10466 45 46 0.68390 -688.043061788 2 Singlet-A 7.8025 158.90 0.0315 0.000 44 46 0.67905 3 Singlet-A 7.8743 157.45 0.0152 0.000 43 46 0.67416 4 Singlet-A 7.9527 155.90 0.0302 0.000 40 46 -0.10194 42 46 0.66011 42 48 -0.11177 5 Singlet-A 8.0196 154.60 0.0895 0.000 40 46 0.61829 40 47 0.14915 41 46 -0.23703 6 Singlet-A 8.0301 154.40 0.0498 0.000 39 46 -0.26493 40 46 0.21140 41 46 0.55236 41 47 -0.18413 7 Singlet-A 8.0693 153.65 0.0436 0.000 38 46 0.24535 39 46 0.56437 39 47 -0.10598 41 46 0.25863 8 Singlet-A 8.1030 153.01 0.1353 0.000 38 46 0.62831 38 48 0.10051 39 46 -0.25042 9 Singlet-A 8.2152 150.92 0.1864 0.000 37 46 0.66748 37 47 0.14679 10 Singlet-A 8.6910 142.66 0.0036 0.000 45 47 0.67166 11 Singlet-A 8.7799 141.21 0.0065 0.000 41 46 0.16820 41 47 0.21199 43 47 0.42437 44 47 0.41395 45 47 0.16677 12 Singlet-A 8.8168 140.62 0.0167 0.000 41 47 -0.12783 43 47 -0.38758 44 47 0.50731 44 48 -0.14081 13 Singlet-A 8.8829 139.58 0.0124 0.000 42 47 -0.17165 42 48 0.11906 44 47 0.16261 44 48 0.45468 45 48 0.38521 14 Singlet-A 8.9137 139.09 0.0126 0.000 41 46 0.12882 41 47 0.42064 42 48 0.10938 43 47 -0.23404 44 48 0.26844 45 48 -0.34426 15 Singlet-A 8.9233 138.94 0.0058 0.000 41 47 0.37545 42 47 0.10466 43 47 -0.25118 44 48 -0.20467 45 48 0.43475 16 Singlet-A 8.9707 138.21 0.0128 0.000 40 46 -0.14597 40 47 0.40576 40 48 0.24862 42 46 0.11391 42 47 -0.34894 42 48 0.15359 44 48 -0.19254 17 Singlet-A 8.9951 137.83 0.0158 0.000 39 47 0.17477 40 46 0.15178 40 47 -0.33862 42 47 -0.20486 42 48 0.39920 44 48 -0.22987 18 Singlet-A 9.0332 137.25 0.0248 0.000 39 46 0.16465 39 47 0.54579 39 48 0.21020 39 50 0.11901 40 47 0.14138 42 47 0.14641 44 48 0.17212 19 Singlet-A 9.0644 136.78 0.0087 0.000 38 48 0.10578 41 48 -0.14859 43 48 0.62765 20 Singlet-A 9.0896 136.40 0.0390 0.000 37 46 0.14115 37 47 -0.25503 40 48 0.25797 42 47 0.38546 42 48 0.30952 42 49 -0.11664 43 48 0.11218 PT3598.600S Sat Oct 1 16:35:19 2022 -19.13010 -19.12900 -19.12738 -19.12481 -19.12270 -19.12228 -19.11308 -19.11268 -19.11170 -1.02831 -1.02176 -1.01927 -1.01222 -1.00924 -1.00592 -0.99913 -0.99256 -0.98952 -0.54356 -0.53981 -0.53789 -0.53101 -0.53009 -0.52859 -0.52440 -0.52423 -0.51781 -0.43258 -0.42950 -0.42393 -0.40584 -0.40241 -0.39536 -0.38611 -0.38476 -0.37041 -0.33101 -0.32750 -0.32608 -0.32382 -0.32245 -0.32195 -0.31721 -0.31503 -0.31158 0.00358 0.03550 0.04248 0.05793 0.07259 0.07864 0.08749 0.10250 0.10619 0.11537 0.12948 0.13478 0.13705 0.14372 0.14710 0.15087 0.15668 0.16391 0.16888 0.17179 0.18064 0.19028 0.20054 0.20415 0.20987 0.21701 0.22125 0.22731 0.23024 0.23263 0.24083 0.25028 0.25973 0.26465 0.26999 0.27390 0.28003 0.28109 0.28570 0.28818 0.29371 0.29855 0.30305 0.30485 0.33611 0.34305 0.37824 0.39315 0.42584 0.45750 0.45959 0.47365 0.47616 0.49356 0.50903 0.51021 0.52475 0.54229 0.54839 0.55332 0.57770 0.58394 0.59467 0.60399 0.61461 0.62288 0.63027 0.64608 0.65094 0.66199 0.67019 0.69101 0.92467 0.95063 0.96691 0.96958 0.97938 0.99136 1.00059 1.00694 1.01375 1.01892 1.03177 1.04033 1.05723 1.06343 1.06671 1.07472 1.08066 1.08849 1.09224 1.10115 1.10637 1.10875 1.11537 1.12374 1.12717 1.16209 1.16785 1.20708 1.22236 1.23807 1.25192 1.26555 1.28895 1.29877 1.30488 1.31294 1.32398 1.33057 1.34175 1.36143 1.36762 1.37911 1.39447 1.40804 1.41519 1.42854 1.43926 1.44687 1.46377 1.47583 1.51017 1.51531 1.53607 1.55449 1.57270 1.58806 1.59540 1.61466 1.61745 1.62890 1.67129 1.68052 1.69167 1.70695 1.71871 1.75025 1.76081 1.77828 1.79162 1.81941 1.83184 1.83844 2.01687 2.02821 2.03110 2.04671 2.04757 2.05651 2.25553 2.26157 2.26950 2.29403 2.31685 2.32233 2.34130 2.37216 2.37693 2.39482 2.44272 2.47399 2.56260 2.57886 2.58419 2.58638 2.60884 2.62898 2.67535 2.69864 2.71615 2.72398 2.72603 2.74046 2.77277 2.78444 2.80046 2.81339 2.85249 2.86798 3.06055 3.06678 3.06866 3.08213 3.08772 3.10227 3.10677 3.11745 3.12342 3.13535 3.13888 3.15076 3.16344 3.16682 3.17448 3.18119 3.19047 3.19394 3.29001 3.30113 3.30488 3.31765 3.32297 3.32948 3.34048 3.35058 3.37111 3.68318 3.69646 3.70447 3.71807 3.71987 3.72755 3.74006 3.74905 3.77413 3.89560 3.89990 3.90733 3.92139 3.93056 3.94017 3.94185 3.94669 3.95539 5.00410 5.01047 5.01207 5.03111 5.03340 5.04795 5.05667 5.06314 5.06882 5.36170 5.37532 5.38825 5.40364 5.44625 5.45204 5.47451 5.48674 5.50028 5.64848 5.65687 5.66597 5.67067 5.67665 5.68297 5.73195 5.74741 5.75305 49.87265 49.88301 49.89370 49.90963 49.92207 49.92904 49.94069 49.94871 49.97600 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 -0.751950 0.413516 0.340981 0.317668 0.425510 0.399764 -0.780394 0.409820 -0.762877 0.363097 0.372755 0.388349 -0.746996 0.337270 -0.739157 0.420670 -0.722054 0.310830 -0.752337 0.424589 0.334672 -0.724811 0.404399 0.314790 -0.756318 0.365245 0.392968 -0.00000 2.0957 1.1008 -0.8966 2.5314 -67.4402 -45.9651 -67.8804 -9.4323 24.6877 12.2503 -7.0116 14.4635 -7.4518 -9.4323 24.6877 12.2503 22.3583 32.4032 -17.7605 13.0798 11.0935 10.6036 8.3420 -24.9520 3.2358 -10.0135 -1740.3155 -625.5359 -628.6912 -49.5132 279.7061 -96.0521 67.2776 81.0214 67.9562 -377.0915 -290.1384 -237.6558 18.8106 53.0841 -0.1411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF186 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3272801 RMSD=1.865e-09 PG=C01 [X(H18O9)] 0 2.1637808174 -0.6680745332 1.0762469392 0 2.0416860064 -0.4042971541 0.1282332745 0 2.9049325699 -1.2857737942 1.0923088417 0 -3.452823398 0.8655967974 -1.1416426796 0 -2.213721292 -1.0223514858 -1.0362116848 0 -0.4255353406 -2.1625819628 -1.7797070988 0 1.628342253 0.1232181711 -1.4585914895 0 1.1869459117 -0.6733850266 -1.8252347599 0 -0.602006506 1.6027236568 1.8183351179 0 -0.6865990681 0.6234364435 1.8224279909 0 0.9080982952 0.7693567517 -1.3048017312 0 0.32239355 1.7521112764 2.1091894981 0 -1.8006197949 -1.852418853 -0.6935175652 0 -2.5009115916 -2.516751968 -0.6840969086 0 -2.7084876727 0.5279337477 -1.6549959491 0 -1.9415439729 1.0886969082 -1.3955838618 0 0.3617973326 -2.1883299849 -2.3679168975 0 0.8745115328 -2.9494198935 -2.0689526493 0 -0.4626614031 1.8924789178 -0.8683868473 0 -0.5126429177 1.8699811967 0.1223522981 0 -0.384627222 2.822918591 -1.1132481847 0 2.1161728215 1.6872115988 2.5132206982 0 2.2528468072 0.8557020214 2.0072931485 0 2.6067951206 2.3612674747 2.0272824937 0 -0.5310165629 -1.1907758818 1.7142638134 0 0.4215144103 -1.1499519775 1.4973073597 0 -0.9743537601 -1.4571870204 0.8829924321 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1638,-.6681,1.0762;2.0417,-.4043,.1282;2.9049,-1.2858,1.0923;-3.4528,.8656,-1.1416;-2.2137,-1.0224,-1.0362;-.4255,-2.1626,-1.7797;1.6283,.1232,-1.4586;1.1869,-.6734,-1.8252;-.602,1.6027,1.8183;-.6866,.6234,1.8224;.9081,.7694,-1.3048;.3224,1.7521,2.1092;-1.8006,-1.8524,-.6935;-2.5009,-2.5168,-.6841;-2.7085,.5279,-1.655;-1.9415,1.0887,-1.3956;.3618,-2.1883,-2.3679;.8745,-2.9494,-2.069;-.4627,1.8925,-.8684;-.5126,1.87,.1224;-.3846,2.8229,-1.1132;2.1162,1.6872,2.5132;2.2528,.8557,2.0073;2.6068,2.3613,2.0273;-.531,-1.1908,1.7143;.4215,-1.15,1.4973;-.9744,-1.4572,.883; 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 CONF186 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 45 598.8113923485 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) -0.0247208496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.991572 0.000000 0.964944 1.565771 0.000000 6.230363 5.780558 7.073895 0.000000 4.873450 4.454931 5.549830 2.260716 0.000000 4.134560 3.580361 4.484338 4.329141 2.247336 0.000000 2.708919 1.722538 3.181514 5.144884 4.031400 3.089727 0.000000 3.061508 2.149192 3.440721 4.935912 3.508400 2.195422 0.981751 0.000000 3.654695 3.724740 4.600995 4.175162 4.199653 5.211005 4.231033 4.653668 0.000000 3.217056 3.371954 4.132464 4.061570 3.634906 4.561297 4.046512 4.300856 0.982943 0.000000 3.051613 2.171652 3.735913 4.365034 3.609448 3.255822 0.979744 1.558881 3.567758 3.513391 0.000000 3.211694 3.395622 4.114888 5.060245 4.901334 5.568459 4.133746 4.702146 0.980525 1.540846 3.600582 0.000000 4.500134 4.187558 5.064828 3.212196 0.988486 1.779569 4.030665 3.405357 4.436675 3.701470 3.818970 5.035374 0.000000 5.317497 5.075189 5.821862 3.543412 1.561953 2.373391 4.961857 4.277907 5.180549 4.408535 4.775472 5.830668 0.965316 0.000000 5.712191 5.158790 6.507511 0.965186 1.740997 3.530765 4.360099 4.080018 4.201960 4.023634 3.641513 4.985373 2.723003 3.202475 0.000000 5.103909 4.518536 5.942731 1.548620 2.158646 3.607859 3.698676 3.616211 3.519639 3.485248 2.868916 4.224804 3.027031 3.717306 0.984862 0.000000 4.173798 3.497937 4.388087 5.038010 3.125099 0.983131 2.788237 1.808434 5.729373 5.154043 3.190074 5.964320 2.755449 3.337396 4.160889 4.121859 0.000000 4.093780 3.559153 4.109003 5.842952 3.783825 1.546900 3.222097 2.310270 6.165478 5.508649 3.796624 6.313961 3.201806 3.674032 5.010113 4.968901 0.965149 0.000000 4.151654 3.541213 5.028549 3.173362 3.404499 4.156369 2.801950 3.196939 2.705892 2.983471 1.825060 3.082527 3.980574 4.861043 2.743077 1.763830 4.425079 5.164627 0.000000 3.809841 3.420084 4.751782 3.354271 3.549863 4.459482 3.183454 3.626349 1.719235 2.115276 2.294918 2.158402 4.022535 4.883339 3.127586 2.226273 4.841072 5.472901 0.992254 0.000000 4.845132 4.224120 5.706754 3.639470 4.258829 5.030016 3.385216 3.898834 3.182815 3.680639 2.434122 3.468517 4.903059 5.759767 3.310706 2.347600 5.219574 5.984872 0.965279 1.565626 0.000000 2.759444 3.173030 3.388182 6.711691 6.219983 6.301620 4.296434 5.025741 2.806867 3.076417 4.108430 1.839863 6.176845 7.015242 6.480378 5.665866 6.474810 6.635992 4.257674 3.558136 4.549188 0.000000 1.787925 2.272235 2.418332 6.516945 5.721909 5.533999 3.597068 4.261751 2.957014 2.954397 3.575720 2.130864 5.573050 6.419910 6.175325 5.406179 5.655498 5.744087 4.088817 3.497098 4.534753 0.982879 0.000000 3.205876 3.402071 3.776767 6.999864 6.638618 6.644803 4.256472 5.105583 3.303855 3.729406 4.064792 2.365644 6.677066 7.565403 6.721050 5.832910 6.712424 6.927001 4.245730 3.687955 4.361727 0.964986 1.546741 0.000000 2.818194 3.122954 3.493079 4.574038 3.228773 3.628135 4.056652 3.968266 2.796339 1.824081 3.876587 3.089476 2.801263 3.375031 4.364316 4.105696 4.296095 4.402393 4.022588 3.450037 4.911822 3.991085 3.467540 4.749827 0.000000 1.856068 2.248404 2.519888 5.102645 3.657795 3.532950 3.437257 3.442715 2.954298 2.116253 3.431082 2.967524 3.198602 3.894514 4.748603 4.354815 4.002718 4.020137 3.954069 3.447194 4.821677 3.457375 2.763424 4.169531 0.977779 0.000000 3.241594 3.282489 3.888709 3.954401 2.325609 2.808692 3.841188 3.552472 3.221267 2.300942 3.645211 3.672153 1.823268 2.430808 3.659141 3.550900 3.590025 3.789333 3.814370 3.444096 4.759418 4.700664 4.126540 5.358603 0.979048 1.555707 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:-1.7097,1.7872,.2638;-1.0945,1.675,-.5057;-1.8865,2.7332,.3337;2.4294,-2.8667,.1022;2.4453,-.7081,.7738;2.4113,1.4615,.189;.0197,1.2806,-1.7588;.8706,1.579,-1.3706;-1.5914,-1.8514,.5858;-1.1263,-1.2363,1.1953;.0544,.3018,-1.7346;-2.3931,-1.3504,.3256;2.3231,.0994,1.3307;3.007,.0622,2.0111;2.4981,-2.0245,-.3643;1.6335,-1.9131,-.8227;2.3735,2.1312,-.5298;2.1944,2.9686,-.0845;.0665,-1.5112,-1.5255;-.5818,-1.6939,-.7968;-.207,-2.0577,-2.2728;-3.6858,-.1071,-.0846;-3.0587,.646,-.0095;-3.9218,-.1461,-1.0194;-.3655,.1425,2.1159;-.785,.8217,1.5513;.5819,.1503,1.869; 0.8704957 0.5734070 0.4992002 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 1.17D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334378475755 -688.351504586060 -0.017126110305 -688.351580264097 -0.000075678036 -688.351594525822 -0.000014261725 -688.351602303811 -0.000007777989 -688.351602358467 -0.000000054657 -688.351602378222 -0.000000019754 -688.351602378470 -0.000000000248 -688.351602378 8 6.859026744851e+02 -2.825366606844e+03 8.523149648062e+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. PT988.400S Sat Oct 1 16:37:24 2022 -19.12978 -19.12864 -19.12702 -19.12466 -19.12253 -19.12212 -19.11283 -19.11253 -19.11166 -1.02739 -1.02082 -1.01835 -1.01117 -1.00819 -1.00485 -0.99808 -0.99152 -0.98842 -0.54252 -0.53872 -0.53682 -0.52994 -0.52898 -0.52754 -0.52337 -0.52320 -0.51666 -0.43264 -0.42954 -0.42402 -0.40608 -0.40263 -0.39555 -0.38628 -0.38494 -0.37070 -0.33124 -0.32760 -0.32624 -0.32409 -0.32268 -0.32216 -0.31745 -0.31526 -0.31183 0.00254 0.03412 0.04078 0.05649 0.07085 0.07705 0.08603 0.10080 0.10551 0.11379 0.12860 0.13371 0.13578 0.14235 0.14474 0.14973 0.15492 0.16196 0.16737 0.16968 0.17793 0.18784 0.19804 0.20163 0.20650 0.21176 0.21743 0.22397 0.22727 0.22865 0.23841 0.24401 0.25484 0.26103 0.26641 0.27092 0.27678 0.27880 0.28303 0.28592 0.29087 0.29325 0.29818 0.30278 0.32293 0.33070 0.35714 0.38484 0.41222 0.43893 0.44818 0.45422 0.45871 0.45954 0.48702 0.49135 0.49902 0.50636 0.51237 0.51624 0.52462 0.53846 0.55420 0.55796 0.56123 0.56952 0.57256 0.58191 0.59109 0.59330 0.60394 0.60954 0.61913 0.63158 0.64371 0.64829 0.65197 0.67163 0.67471 0.68559 0.70546 0.72830 0.73184 0.74649 0.75537 0.76058 0.77586 0.78893 0.80133 0.81303 0.82182 0.83510 0.84569 0.84687 0.85965 0.86519 0.87814 0.88246 0.88876 0.89007 0.90216 0.91502 0.91977 0.92094 0.92974 0.93018 0.93808 0.94924 0.95498 0.95791 0.96905 0.97638 0.98022 0.98787 1.01259 1.01407 1.01871 1.02380 1.03761 1.04018 1.04615 1.05629 1.06137 1.06354 1.06674 1.07636 1.08454 1.08841 1.09124 1.10471 1.10545 1.11666 1.12616 1.13119 1.14148 1.15532 1.16751 1.16898 1.18188 1.19535 1.21008 1.22098 1.23286 1.24966 1.25416 1.26338 1.27933 1.29121 1.29870 1.31959 1.33432 1.33526 1.35114 1.35585 1.36828 1.37439 1.38913 1.39538 1.40752 1.43153 1.43406 1.44509 1.46953 1.48085 1.49811 1.50746 1.52819 1.53141 1.54855 1.56055 1.56759 1.57575 1.58200 1.59830 1.60468 1.61084 1.61726 1.63058 1.65395 1.67342 1.68736 1.69013 1.74445 1.74939 1.79397 1.81990 1.83436 1.84361 1.88071 1.89956 1.91232 1.97673 2.02726 2.08423 2.10113 2.17435 2.18512 2.18753 2.20612 2.22231 2.22823 2.24921 2.27112 2.29072 2.30380 2.32744 2.35165 2.68173 2.71028 2.72744 2.73705 2.74975 2.75402 2.76534 2.77229 2.78650 2.81234 2.83384 2.84955 2.87065 2.89647 2.91582 2.96068 2.96955 2.97333 3.08990 3.09989 3.10994 3.13292 3.14194 3.16536 3.18809 3.20194 3.22304 3.22889 3.25490 3.25715 3.26334 3.27393 3.28366 3.31078 3.32268 3.33659 3.35436 3.36032 3.36962 3.37853 3.38263 3.39122 3.40860 3.42262 3.42952 3.44547 3.45646 3.46486 3.48008 3.48537 3.49722 3.50353 3.51338 3.52648 3.53546 3.55013 3.55146 3.56331 3.57733 3.59295 3.59999 3.61735 3.64665 3.79322 3.80004 3.81940 3.86415 3.88400 3.88986 3.94002 3.96471 3.96868 4.02605 4.03193 4.03449 4.03844 4.06708 4.06897 4.10794 4.13625 4.14802 4.16677 4.17570 4.18661 4.19280 4.20537 4.22419 4.23441 4.26332 4.26972 4.29711 4.31033 4.34608 4.36492 4.37784 4.38946 4.41298 4.42305 4.43661 4.63766 4.64458 4.64917 4.65097 4.65391 4.65769 4.75075 4.75534 4.77531 4.83932 4.85402 4.86112 4.86647 4.87629 4.87751 4.89885 4.90249 4.90678 5.01512 5.02504 5.02893 5.04169 5.04377 5.04502 5.13372 5.15055 5.15312 5.16971 5.18712 5.20387 5.22286 5.22948 5.23950 5.24627 5.26336 5.27761 5.29065 5.29393 5.30181 5.30749 5.31787 5.32469 5.32541 5.33676 5.35842 5.37404 5.37861 5.38144 5.39877 5.39937 5.41215 5.41680 5.42313 5.43172 5.43927 5.45525 5.46096 5.47736 5.48242 5.49179 5.56545 5.57242 5.57630 5.58310 5.58594 5.59251 5.59509 5.59909 5.60440 5.60715 5.61425 5.61828 5.62476 5.67029 5.69914 5.70501 5.71158 5.72171 5.73574 5.75261 5.76586 5.78045 5.79965 5.80908 5.89679 5.90038 5.91501 5.94120 5.95278 5.97364 6.92143 6.93886 6.94537 6.95362 6.96152 6.98800 6.99578 6.99905 7.00745 7.01779 7.02088 7.02834 7.05780 7.06649 7.09495 7.11939 7.12735 7.17227 14.35694 14.37007 14.37666 14.37927 14.38361 14.38879 14.39065 14.39551 14.39881 14.40061 14.40144 14.41035 14.41854 14.42258 14.43165 14.43966 14.44980 14.45646 14.45930 14.46083 14.46723 14.47597 14.48014 14.48655 14.49160 14.50343 14.51538 14.66947 14.67167 14.67339 14.68108 14.68206 14.68354 14.69172 14.70537 14.71574 15.04741 15.05476 15.05754 15.06499 15.06860 15.07062 15.07485 15.08016 15.08445 50.00674 50.00808 50.01636 50.03079 50.03913 50.04991 50.06900 50.09167 50.09705 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 -0.766614 0.486291 0.303846 0.295379 0.491351 0.485461 -0.882607 0.458393 -0.851360 0.414331 0.422686 0.425086 -0.769146 0.298030 -0.808448 0.499538 -0.788844 0.291672 -0.792826 0.506329 0.300637 -0.777192 0.474611 0.287598 -0.842276 0.405753 0.432321 -0.00000 2.0570 1.0159 -0.8704 2.4537 -66.2857 -45.8239 -66.8758 -9.0604 23.6789 11.7408 -6.6239 13.8379 -7.2140 -9.0604 23.6789 11.7408 21.6078 31.6888 -17.0898 12.3794 9.8300 10.6639 8.1389 -24.2590 2.9085 -10.1152 -1715.7964 -624.2693 -618.9912 -46.4878 268.1901 -92.5708 63.5989 79.1710 65.4674 -374.3677 -288.1223 -235.6635 18.0210 50.4962 0.2724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 01-Oct-2022 0 Single Point 9Agua-solo CONF186 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3516024 RMSD=7.442e-09 Dipole=-0.0478674,-0.4217592,-0.8670552 Quadrupole=11.3851698,14.0213968,-25.4065666,-0.2706462,3.7302018,-3.3291521 PG=C01 [X(H18O9)] 0 2.1637808174 -0.6680745332 1.0762469392 0 2.0416860064 -0.4042971541 0.1282332745 0 2.9049325699 -1.2857737942 1.0923088417 0 -3.452823398 0.8655967974 -1.1416426796 0 -2.213721292 -1.0223514858 -1.0362116848 0 -0.4255353406 -2.1625819628 -1.7797070988 0 1.628342253 0.1232181711 -1.4585914895 0 1.1869459117 -0.6733850266 -1.8252347599 0 -0.602006506 1.6027236568 1.8183351179 0 -0.6865990681 0.6234364435 1.8224279909 0 0.9080982952 0.7693567517 -1.3048017312 0 0.32239355 1.7521112764 2.1091894981 0 -1.8006197949 -1.852418853 -0.6935175652 0 -2.5009115916 -2.516751968 -0.6840969086 0 -2.7084876727 0.5279337477 -1.6549959491 0 -1.9415439729 1.0886969082 -1.3955838618 0 0.3617973326 -2.1883299849 -2.3679168975 0 0.8745115328 -2.9494198935 -2.0689526493 0 -0.4626614031 1.8924789178 -0.8683868473 0 -0.5126429177 1.8699811967 0.1223522981 0 -0.384627222 2.822918591 -1.1132481847 0 2.1161728215 1.6872115988 2.5132206982 0 2.2528468072 0.8557020214 2.0072931485 0 2.6067951206 2.3612674747 2.0272824937 0 -0.5310165629 -1.1907758818 1.7142638134 0 0.4215144103 -1.1499519775 1.4973073597 0 -0.9743537601 -1.4571870204 0.8829924321