Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF192 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:3.1674,-.213,.5763;2.7266,.3238,-.13;3.5211,-.9801,.1152;-.5072,1.8869,.6672;-.7816,.0824,-2.0933;.01,-2.2885,1.2314;1.8825,1.1729,-1.3146;1.2778,.478,-1.6434;-.9503,.8026,1.81;-1.6307,.2345,1.3927;1.2757,1.7688,-.8364;-.1861,.2005,1.9176;-.1407,-.6493,-1.9697;-.2897,-.9329,-1.0617;-.2426,2.497,-.0757;-.3282,3.3916,.2675;-.6754,-2.8815,.8576;-.3746,-3.062,-.0387;-1.7681,1.5837,-2.1563;-1.2834,2.0098,-1.4169;-1.4222,2.0125,-2.9458;1.0741,-1.0692,1.9487;1.8807,-.7739,1.4482;1.3749,-1.2804,2.838;-2.675,-1.0133,.5932;-2.6381,-.7413,-.3293;-2.0076,-1.7313,.6614; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211481/Gau-17401.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211481/" 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 CONF192 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 10 11 12 13 15 15 17 17 19 19 22 22 25 25 2 3 23 7 9 15 13 19 17 22 8 11 13 10 12 25 15 22 14 16 20 18 27 20 21 23 24 26 27 0.9905 0.9623 1.6524 1.6843 1.6365 0.9971 0.9805 1.7975 0.9805 1.7702 0.9781 0.9757 1.841 0.9798 0.9788 1.8129 1.8478 1.7892 0.9629 0.962 1.7662 0.9625 1.771 0.9814 0.9628 0.9941 0.9623 0.9625 0.9826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 8 4 4 10 7 5 5 8 4 4 4 11 11 16 6 6 18 5 5 20 6 6 6 12 12 23 10 10 26 1 1 1 7 7 7 9 9 9 11 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 8 11 11 10 12 12 15 8 14 14 11 16 20 16 20 20 18 27 27 20 21 21 12 23 24 23 24 24 26 27 27 104.7103 102.3356 105.5729 100.8397 105.9516 102.3729 105.9518 105.841 103.4313 162.4523 93.9612 103.7356 97.6089 106.4791 106.2316 103.9325 125.9021 93.6077 118.3616 104.4765 100.0929 104.6979 93.7411 101.7493 104.298 93.3437 119.2293 114.2773 110.6084 113.0806 106.075 101.8941 94.6499 104.3012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 9 13 17 7 9 9 15 1 17 1 9 13 17 7 9 9 15 1 17 2 4 5 6 8 10 12 20 23 27 2 4 5 6 8 10 12 20 23 27 7 15 19 22 13 25 22 19 22 25 7 15 19 22 13 25 22 19 22 25 6 1 4 5 3 5 5 6 4 5 6 1 4 5 3 5 5 6 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7677 171.9586 177.2796 183.8915 177.1659 173.885 170.7309 176.6637 177.9688 180.118 176.2157 174.746 172.9695 165.9398 170.7736 186.3427 185.321 179.552 186.4819 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 3 3 23 23 2 2 2 3 3 3 2 2 11 11 10 10 10 12 12 12 4 4 4 10 10 10 4 4 12 12 8 8 14 14 4 4 11 11 16 16 18 18 18 27 27 27 2 8 7 7 7 6 6 18 18 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 7 7 11 11 11 17 17 17 17 7 7 7 7 22 22 22 22 22 22 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 11 11 15 15 15 25 25 25 25 8 11 8 11 6 12 24 6 12 24 5 14 5 14 11 16 20 11 16 20 6 23 24 6 23 24 26 27 26 27 20 21 20 21 5 21 5 21 5 21 12 23 24 12 23 24 15 15 4 16 20 10 26 10 26 55.4009 161.2291 -53.7309 52.0973 71.0957 -33.8962 -156.6467 -38.0178 -143.0098 94.2398 143.6431 39.7781 36.5623 -67.3027 -96.1533 126.736 0.9966 12.5997 -124.511 109.7496 -110.433 11.4076 132.3828 -1.107 120.7336 -118.2912 5.9578 110.9259 -103.2304 1.7377 -38.7356 65.9875 58.6911 163.4141 -67.0698 -168.4132 39.9935 -61.3499 174.511 73.1676 110.4135 -4.2742 -133.594 3.194 -111.4938 119.1865 -101.7267 3.5183 66.7927 -168.1768 -38.886 -4.4085 98.0023 -111.7962 -9.3855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 602.8508995616 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.34D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 57 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00149 0.00263 0.00279 0.00393 0.00438 0.00511 0.00559 0.00640 0.00721 0.00784 0.00962 0.01024 0.01199 0.01329 0.01459 0.01668 0.02017 0.02311 0.02698 0.03049 0.03308 0.03343 0.03650 0.03839 0.04280 0.04510 0.04767 0.04917 0.05044 0.05207 0.05494 0.05773 0.05821 0.05939 0.06205 0.06246 0.06396 0.06565 0.06750 0.06989 0.07183 0.07320 0.07631 0.07693 0.07949 0.08182 0.08225 0.08501 0.09731 0.11095 0.11845 0.13691 0.14654 0.15198 0.21462 0.45621 0.46642 0.47697 0.47989 0.48275 0.49396 0.49800 0.50630 0.51104 0.51617 0.53078 0.53987 0.54854 0.55104 0.55137 0.55371 0.56791 0.58181 1.30238 -3.00253701e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 1.87075 1.82378 3.26668 3.26950 3.28847 1.87074 1.84643 3.50922 1.86028 3.34128 1.85653 1.84950 3.44220 1.85410 1.85053 3.49752 3.46334 3.45624 1.84947 1.82330 3.40898 1.82327 3.48022 1.85614 1.82291 1.86954 1.82363 1.84672 1.84793 1.83759 1.76653 1.92252 1.84509 1.84846 1.80850 1.71701 1.85273 1.81543 2.94789 1.63266 1.82234 1.81143 1.86896 1.85906 1.76175 2.19211 1.58936 2.13756 1.85842 1.85771 2.18290 1.80997 2.24384 1.86081 1.56372 1.92066 2.06971 1.94777 2.09199 1.85773 1.68351 1.60393 1.82316 3.08385 3.12522 2.92018 2.96933 3.21949 2.97012 3.01626 2.85064 3.02792 3.06602 3.08017 2.97245 3.13145 3.04466 3.00980 3.09084 3.19076 3.14047 3.08543 3.34650 1.08816 2.98752 -0.90837 0.99100 0.86062 -0.80572 -3.13071 -1.06356 -2.72990 1.22829 2.32549 0.49192 0.41083 -1.42274 -1.63397 2.22110 -0.01919 0.21842 -2.20969 1.83319 -1.59159 0.33558 2.55942 0.17785 2.10501 -1.95433 -0.04651 1.77694 -1.91909 -0.09564 -0.24627 1.90382 1.55946 -2.57363 -1.49502 2.35497 0.37300 -2.06019 2.74596 0.31277 -2.52848 1.80673 -0.37653 -0.14660 -2.09456 2.00536 -1.70785 0.22999 1.09811 -2.98844 -0.67843 0.15508 1.82189 2.32232 -2.29406 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00000 -0.00151 0.00017 0.00072 -0.00001 0.00003 -0.00046 0.00004 0.00003 0.00010 0.00003 -0.00099 0.00008 -0.00002 -0.00057 0.00128 -0.00095 -0.00006 0.00002 -0.00137 -0.00002 -0.00221 0.00012 -0.00000 0.00015 0.00003 -0.00008 0.00026 0.00018 -0.00003 -0.00006 0.00034 -0.00050 -0.00003 -0.00090 -0.00269 -0.00005 -0.00166 0.00012 -0.00017 -0.00264 0.00236 0.00004 0.00031 -0.00071 0.00115 -0.00255 -0.00050 -0.00012 -0.00378 -0.00230 -0.00326 0.00018 0.00023 0.00059 0.00363 0.00260 -0.00631 -0.00020 0.00052 -0.00018 -0.00027 0.00021 -0.00071 0.00045 -0.00210 0.00002 -0.00068 0.00103 0.00045 -0.00028 -0.00016 -0.00092 0.00068 0.00254 -0.00031 0.00017 -0.00083 -0.00003 -0.00130 -0.00132 -0.00116 -0.00119 -0.00132 -0.00130 -0.00143 0.00063 -0.00048 0.00550 0.00069 -0.00043 0.00556 -0.00025 0.00011 0.00015 0.00051 -0.00145 -0.00233 0.00021 -0.00221 -0.00308 -0.00054 0.00099 0.00209 -0.00165 -0.00039 0.00071 -0.00302 -0.00237 -0.00267 0.00073 0.00042 0.00142 -0.00291 -0.00101 -0.00535 -0.00397 0.00166 -0.00139 0.00424 -0.00274 0.00289 0.00444 0.00172 -0.00200 -0.00045 -0.00317 -0.00690 -0.00250 -0.00233 0.00364 0.00568 0.00275 0.00154 0.00224 -0.00216 -0.00146 -0.00001 -0.00000 0.00163 -0.00035 -0.00082 0.00002 -0.00004 0.00032 -0.00004 0.00006 -0.00010 0.00000 0.00103 -0.00007 -0.00002 0.00065 -0.00132 0.00099 0.00004 -0.00003 0.00134 0.00002 0.00230 -0.00013 0.00000 -0.00015 -0.00002 0.00007 -0.00025 -0.00017 -0.00010 -0.00003 -0.00049 0.00075 0.00007 0.00093 0.00273 0.00005 0.00165 -0.00021 0.00021 0.00264 -0.00248 0.00001 -0.00019 0.00056 -0.00117 0.00270 0.00053 -0.00001 0.00366 0.00249 0.00283 -0.00008 -0.00012 -0.00075 -0.00397 -0.00265 0.00690 0.00004 -0.00060 0.00029 0.00026 -0.00014 0.00071 -0.00036 0.00211 0.00007 0.00057 -0.00095 -0.00066 0.00038 0.00031 0.00089 -0.00078 -0.00256 0.00031 -0.00010 0.00066 0.00006 0.00132 0.00132 0.00106 0.00085 0.00106 0.00109 0.00131 -0.00036 0.00067 -0.00595 -0.00035 0.00069 -0.00594 0.00040 0.00003 -0.00026 -0.00063 0.00139 0.00250 -0.00029 0.00215 0.00326 0.00047 -0.00100 -0.00223 0.00178 0.00043 -0.00079 0.00322 0.00237 0.00267 -0.00077 -0.00047 -0.00129 0.00312 0.00113 0.00554 0.00410 -0.00121 0.00140 -0.00391 0.00262 -0.00269 -0.00414 -0.00139 0.00299 0.00048 0.00323 0.00762 0.00269 0.00245 -0.00372 -0.00595 -0.00294 -0.00158 -0.00234 0.00190 0.00114 0.00003 -0.00000 0.00011 -0.00018 -0.00010 0.00001 -0.00001 -0.00015 0.00000 0.00009 0.00000 0.00003 0.00004 0.00001 -0.00004 0.00008 -0.00004 0.00004 -0.00002 -0.00000 -0.00004 0.00000 0.00009 -0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00013 -0.00009 -0.00016 0.00025 0.00004 0.00003 0.00005 0.00000 -0.00000 -0.00009 0.00004 -0.00000 -0.00012 0.00005 0.00012 -0.00016 -0.00002 0.00015 0.00004 -0.00013 -0.00012 0.00019 -0.00043 0.00011 0.00011 -0.00016 -0.00034 -0.00005 0.00059 -0.00016 -0.00008 0.00011 -0.00001 0.00007 0.00001 0.00009 0.00001 0.00009 -0.00011 0.00008 -0.00021 0.00010 0.00015 -0.00003 -0.00009 -0.00002 0.00000 0.00008 -0.00017 0.00004 0.00001 0.00000 -0.00010 -0.00035 -0.00026 -0.00021 -0.00012 0.00026 0.00019 -0.00045 0.00034 0.00026 -0.00038 0.00015 0.00014 -0.00011 -0.00012 -0.00006 0.00017 -0.00008 -0.00005 0.00018 -0.00007 -0.00001 -0.00014 0.00013 0.00005 -0.00008 0.00020 0.00000 -0.00000 -0.00004 -0.00004 0.00013 0.00020 0.00012 0.00019 0.00013 0.00045 0.00000 0.00033 -0.00012 0.00020 0.00030 0.00032 0.00099 0.00003 0.00006 0.00072 0.00018 0.00012 -0.00008 -0.00027 -0.00019 -0.00004 -0.00009 -0.00027 -0.00032 1.87078 1.82378 3.26680 3.26932 3.28837 1.87075 1.84642 3.50907 1.86028 3.34136 1.85654 1.84953 3.44224 1.85411 1.85049 3.49761 3.46331 3.45628 1.84945 1.82330 3.40894 1.82327 3.48030 1.85613 1.82291 1.86954 1.82364 1.84672 1.84794 1.83760 1.76640 1.92243 1.84493 1.84871 1.80854 1.71704 1.85278 1.81543 2.94789 1.63257 1.82238 1.81143 1.86884 1.85911 1.76187 2.19195 1.58934 2.13771 1.85846 1.85757 2.18278 1.81016 2.24342 1.86091 1.56383 1.92050 2.06937 1.94773 2.09259 1.85757 1.68343 1.60405 1.82315 3.08392 3.12522 2.92027 2.96934 3.21958 2.97001 3.01634 2.85042 3.02802 3.06617 3.08014 2.97236 3.13143 3.04467 3.00987 3.09067 3.19080 3.14049 3.08544 3.34640 1.08781 2.98727 -0.90858 0.99088 0.86088 -0.80553 -3.13116 -1.06323 -2.72964 1.22791 2.32565 0.49206 0.41073 -1.42287 -1.63403 2.22128 -0.01927 0.21837 -2.20951 1.83313 -1.59161 0.33544 2.55955 0.17790 2.10494 -1.95413 -0.04651 1.77694 -1.91914 -0.09569 -0.24614 1.90402 1.55958 -2.57344 -1.49489 2.35542 0.37300 -2.05987 2.74584 0.31297 -2.52819 1.80706 -0.37554 -0.14656 -2.09451 2.00608 -1.70767 0.23011 1.09803 -2.98871 -0.67862 0.15505 1.82179 2.32205 -2.29439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000613 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.496408e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 10 11 12 13 15 15 17 17 19 19 22 22 25 25 2 3 23 7 9 15 13 19 17 22 8 11 13 10 12 25 15 22 14 16 20 18 27 20 21 23 24 26 27 0.99 0.9651 1.7287 1.7301 1.7402 0.99 0.9771 1.857 0.9844 1.7681 0.9824 0.9787 1.8215 0.9811 0.9793 1.8508 1.8327 1.829 0.9787 0.9649 1.804 0.9648 1.8417 0.9822 0.9646 0.9893 0.965 0.9772 0.9779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 2 2 8 4 4 10 7 5 5 8 4 4 4 11 11 16 6 6 18 5 5 20 6 6 6 12 12 23 10 10 26 1 1 1 7 7 7 9 9 9 11 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 8 11 11 10 12 12 15 8 14 14 11 16 20 16 20 20 18 27 27 20 21 21 12 23 24 23 24 24 26 27 27 105.286 101.2148 110.1523 105.7157 105.909 103.6193 98.3775 106.1539 104.0163 168.9016 93.5446 104.4124 103.7874 107.0835 106.5164 100.9409 125.5984 91.0634 122.473 106.4797 106.4388 125.0707 103.7037 128.5628 106.6164 89.5948 110.0456 118.5858 111.5992 119.8624 106.4399 96.4582 91.8987 104.4593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 13 17 7 9 9 15 1 17 1 9 13 17 7 9 9 15 1 2 4 5 6 8 10 12 20 23 27 2 4 5 6 8 10 12 20 23 7 15 19 22 13 25 22 19 22 25 7 15 19 22 13 25 22 19 22 6 1 4 5 3 5 5 6 4 5 6 1 4 5 3 5 5 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.6915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0618 167.3138 170.1298 184.4633 170.1753 172.8187 163.3294 173.4869 175.6699 176.4809 170.3089 179.4187 174.4464 172.4487 177.0922 182.8171 179.9358 176.7823 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 3 3 23 23 2 2 2 3 3 3 2 2 11 11 10 10 10 12 12 12 4 4 4 10 10 10 4 4 12 12 8 8 14 14 4 4 11 11 16 16 18 18 18 27 27 27 2 8 7 7 7 6 6 18 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 7 7 11 11 11 17 17 17 7 7 7 7 22 22 22 22 22 22 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 11 11 15 15 15 25 25 25 8 11 8 11 6 12 24 6 12 24 5 14 5 14 11 16 20 11 16 20 6 23 24 6 23 24 26 27 26 27 20 21 20 21 5 21 5 21 5 21 12 23 24 12 23 24 15 15 4 16 20 10 26 10 62.3471 171.1726 -52.0455 56.78 49.3097 -46.1644 -179.3765 -60.9378 -156.4119 70.376 133.241 28.1848 23.5391 -81.5171 -93.6194 127.2598 -1.0998 12.5147 -126.6061 105.0343 -91.1914 19.2271 146.6439 10.19 120.6084 -111.9747 -2.665 101.811 -109.956 -5.48 -14.1103 109.081 89.3505 -147.4583 -85.6584 134.9299 21.3713 -118.0404 157.3319 17.9202 -144.8715 103.5182 -21.5736 -8.3993 -120.0096 114.8986 -97.8525 13.1775 62.9168 -171.225 -38.8714 8.8857 104.3865 133.0592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0258432334 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:3.1674,-.213,.5763;2.7266,.3238,-.13;3.5211,-.9801,.1152;-.5072,1.8869,.6672;-.7816,.0824,-2.0933;.01,-2.2885,1.2314;1.8825,1.1729,-1.3146;1.2778,.478,-1.6434;-.9503,.8026,1.81;-1.6307,.2345,1.3927;1.2757,1.7688,-.8364;-.1861,.2005,1.9176;-.1407,-.6493,-1.9697;-.2897,-.9329,-1.0617;-.2426,2.497,-.0757;-.3282,3.3916,.2675;-.6754,-2.8815,.8576;-.3746,-3.062,-.0387;-1.7681,1.5837,-2.1563;-1.2834,2.0098,-1.4169;-1.4222,2.0125,-2.9458;1.0741,-1.0691,1.9487;1.8807,-.7739,1.4482;1.3749,-1.2804,2.838;-2.675,-1.0133,.5932;-2.6381,-.7413,-.3293;-2.0076,-1.7313,.6614; 0.000000 0.990548 0.000000 0.962309 1.546392 0.000000 4.233266 3.679176 4.975064 0.000000 4.775824 4.027505 4.951707 3.309413 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4.855964 5.140766 0.962513 0.000000 5.393786 5.221344 5.606148 3.916982 3.518605 2.169374 5.241322 4.581117 2.976200 2.130963 5.027351 2.937235 3.402765 2.560745 4.640738 5.405462 1.770963 2.219858 4.357252 4.340488 5.231726 3.404771 4.080990 4.047525 0.982617 1.535976 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.5822067 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= 2.87D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.61588013e-01 1.16886412e+00 -3.51817890e-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 0.001411943 0.001070839 0.001494828 -0.000058445 0.000820739 -0.000996244 0.002167704 -0.002465422 -0.001202548 0.000048943 0.000710774 0.000009326 -0.001847249 0.001744294 -0.000645389 0.001818894 0.001849230 0.001513601 0.002263360 0.001012573 -0.001211697 -0.001382312 -0.001633113 -0.001240001 -0.001099063 0.001107196 0.001724660 -0.001663693 -0.000945071 -0.000226373 -0.002131238 0.002181823 0.001012981 0.002024563 -0.001812364 0.000550509 0.001720469 -0.001291879 -0.001701971 -0.000729093 -0.002652384 0.003728299 0.000915284 -0.000729380 -0.001651037 -0.000084494 0.002798508 0.000778729 -0.001671381 -0.000554237 0.000682043 0.000720147 -0.001632495 -0.002959428 -0.001704949 -0.001916717 -0.000213001 0.001283987 0.001227810 0.002313923 -0.000050601 0.001261897 -0.002917716 -0.001825499 0.000177567 -0.000694241 -0.000060256 -0.000123222 0.000740072 0.000780764 -0.000785907 0.002723182 -0.001440186 0.001109213 0.001726032 -0.000485566 0.000992962 -0.003697036 0.001077968 -0.001523233 0.000358496 0.003728299 0.001558167 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330743914401 -688.330753719173 -0.000009804772 -688.330753740040 -0.000000020867 -688.330753823757 -0.000000083717 -688.330753826562 -0.000000002805 -688.330753826731 -0.000000000169 -688.330753826768 -0.000000000036 -688.330753827 7 6.859666183136e+02 -2.851278910408e+03 8.650786744182e+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) PT21421.900S Sat Oct 1 08:58:30 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 -0.774145 0.450767 0.317585 0.444559 0.379973 0.403784 -0.732964 0.346510 -0.798946 0.406869 0.371559 0.399819 -0.665105 0.302331 -0.799315 0.345434 -0.682677 0.294485 -0.729415 0.417146 0.313485 -0.807629 0.476205 0.332021 -0.734264 0.314536 0.407391 -0.00000 -19.12997 -19.12986 -19.12953 -19.12866 -19.12229 -19.11397 -19.11278 -19.11266 -19.11248 -1.02910 -1.02339 -1.01735 -1.01256 -1.01033 -1.00328 -1.00015 -0.99191 -0.98920 -0.54840 -0.54422 -0.53799 -0.53369 -0.52830 -0.52469 -0.52272 -0.52089 -0.51915 -0.44661 -0.42975 -0.42400 -0.40596 -0.39765 -0.39345 -0.38620 -0.38018 -0.36602 -0.33234 -0.33050 -0.32839 -0.32547 -0.32303 -0.31899 -0.31560 -0.31362 -0.31214 0.00482 0.03780 0.04771 0.05836 0.07254 0.08432 0.09265 0.10576 0.10652 0.11474 0.12496 0.13162 0.14093 0.14688 0.14950 0.15347 0.15669 0.16863 0.17260 0.17932 0.19302 0.20100 0.20224 0.21003 0.21603 0.22075 0.22805 0.23735 0.23980 0.24215 0.24828 0.25664 0.25790 0.26511 0.26844 0.27175 0.27375 0.28094 0.28657 0.28705 0.29223 0.30024 0.30118 0.31205 0.32777 0.35769 0.36904 0.40965 0.43861 0.44989 0.45552 0.47110 0.48901 0.50124 0.51949 0.53235 0.53974 0.54490 0.55780 0.55910 0.56495 0.57262 0.59079 0.59582 0.61103 0.61789 0.63078 0.63908 0.65280 0.66657 0.68077 0.69287 0.93215 0.94344 0.95050 0.95698 0.97183 0.98691 0.99355 1.01285 1.02916 1.03094 1.04291 1.04752 1.05264 1.05473 1.05551 1.06261 1.07010 1.07938 1.08096 1.08569 1.09914 1.10823 1.11886 1.12521 1.12890 1.14846 1.15213 1.20325 1.24034 1.25876 1.26997 1.28332 1.29458 1.29892 1.31111 1.32299 1.33741 1.34622 1.35054 1.35564 1.38437 1.39183 1.40317 1.41582 1.44540 1.44880 1.45687 1.46385 1.47635 1.50981 1.51618 1.53522 1.55524 1.57363 1.58064 1.59477 1.60045 1.62069 1.63667 1.64434 1.67518 1.68364 1.71113 1.73264 1.73602 1.75178 1.76197 1.77823 1.78915 1.81661 1.82856 1.85728 2.02353 2.04350 2.04917 2.05570 2.06268 2.15203 2.22049 2.24963 2.26469 2.31065 2.34173 2.35083 2.35732 2.37696 2.38499 2.39096 2.43946 2.45726 2.52842 2.54975 2.55882 2.58338 2.60279 2.66703 2.68232 2.69066 2.70990 2.72123 2.72302 2.76049 2.77306 2.78548 2.80976 2.83159 2.84578 2.88891 3.06407 3.07900 3.08158 3.09121 3.09662 3.10003 3.11968 3.12345 3.12779 3.13672 3.13905 3.14941 3.15792 3.17015 3.17468 3.18368 3.20531 3.21240 3.29495 3.30590 3.31531 3.32624 3.32774 3.33582 3.35584 3.36296 3.40771 3.68179 3.68777 3.70816 3.71152 3.71616 3.73248 3.73673 3.76407 3.78064 3.90682 3.90961 3.91483 3.91741 3.92670 3.94063 3.95046 3.95597 3.96269 4.99926 5.00296 5.01837 5.02414 5.02661 5.02940 5.03634 5.05174 5.07014 5.36838 5.38672 5.39762 5.44428 5.44682 5.45825 5.48942 5.49347 5.55613 5.64772 5.66036 5.66241 5.66889 5.67177 5.68168 5.74312 5.75665 5.80074 49.87453 49.90711 49.91731 49.92159 49.92761 49.93108 49.93722 49.95166 49.97611 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 -0.759378 0.429838 0.319123 0.416832 0.364908 0.401946 -0.764246 0.374507 -0.768863 0.367329 0.378325 0.392902 -0.751378 0.393668 -0.769724 0.356097 -0.756852 0.354178 -0.758337 0.392500 0.365216 -0.768988 0.434928 0.346290 -0.750035 0.382714 0.376500 -0.00000 6.81900041e-01 -6.85820699e-01 -2.59438493e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7332 -1.7432 -0.0066 2.4582 -50.3344 -58.6865 -68.4326 -26.7153 -6.5238 16.5230 8.8167 0.4647 -9.2814 -26.7153 -6.5238 16.5230 5.0417 -34.7949 13.7232 10.5095 12.9522 -21.4644 11.9318 3.5664 2.7426 -15.3249 -997.2678 -845.4431 -764.0436 -234.4725 -65.3897 -169.3623 115.5842 -42.8565 135.2963 -321.9353 -287.6849 -197.7914 -26.6561 2.9653 -30.4856 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3307538 1.991E-9 7.746E-6 -9.8233857,16.7354512,-6.9120655,-12.5221171,11.6550075,-10.4628473 C01 [X(H18O9)] 0.3278101 -0.6426688 0.6440977 0.000007850 0.000000827 0.000009301 -0.000010114 0.000002405 -0.000001496 -0.000002100 -0.000001011 0.000004830 -0.000000161 -0.000003736 0.000005856 0.000011245 0.000006229 -0.000004798 0.000006617 -0.000004162 -0.000003064 0.000006190 -0.000006702 0.000005476 0.000000655 0.000001633 0.000000151 0.000009848 -0.000008984 0.000000014 -0.000003854 -0.000001940 -0.000002034 -0.000005317 0.000018626 -0.000000614 -0.000013669 0.000003817 -0.000000703 -0.000006831 -0.000000121 0.000002175 0.000002768 0.000001839 -0.000004542 -0.000013640 -0.000003744 0.000007557 0.000005014 -0.000000608 0.000001625 -0.000001461 -0.000003451 -0.000003409 0.000002434 -0.000001589 -0.000006770 -0.000001754 0.000011655 0.000008695 0.000009148 -0.000002314 0.000004833 0.000001143 -0.000006517 -0.000009415 -0.000032752 0.000022639 -0.000000747 0.000016670 -0.000011677 -0.000001984 0.000012441 -0.000012339 -0.000000916 -0.000007170 -0.000005447 -0.000003319 0.000003659 0.000001854 -0.000002364 0.000003141 0.000002820 -0.000004339 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:3.237,-.0931,.7575;2.7736,.3107,-.0185;3.783,-.7985,.389;-.4442,1.9724,.7454;-.6989,-.2408,-2.1753;.1084,-1.99,.8743;1.8458,1.0285,-1.2903;1.2781,.309,-1.6442;-.9434,.8601,1.9871;-1.6257,.3732,1.4771;1.2097,1.6295,-.852;-.2137,.2143,2.0838;.0277,-.8936,-2.1994;-.1224,-1.4544,-1.4115;-.2086,2.4853,-.0679;-.2355,3.4177,.1784;-.4796,-2.3223,.1581;-.4615,-3.2854,.2139;-1.8859,1.1353,-1.7937;-1.3484,1.7672,-1.2677;-2.4112,1.6636,-2.4065;1.0703,-1.0878,2.052;1.9057,-.7653,1.6317;1.3288,-1.5278,2.8711;-2.6764,-.5839,.2916;-2.5212,-.008,-.4825;-2.0021,-1.2876,.2115; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF192 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:3.237,-.0931,.7575;2.7736,.3107,-.0185;3.783,-.7985,.389;-.4442,1.9724,.7454;-.6989,-.2408,-2.1753;.1084,-1.99,.8743;1.8458,1.0285,-1.2903;1.2781,.309,-1.6442;-.9434,.8601,1.9871;-1.6257,.3732,1.4771;1.2097,1.6295,-.852;-.2137,.2143,2.0838;.0277,-.8936,-2.1994;-.1224,-1.4544,-1.4115;-.2086,2.4853,-.0679;-.2355,3.4177,.1784;-.4796,-2.3223,.1581;-.4615,-3.2854,.2139;-1.8859,1.1353,-1.7937;-1.3484,1.7672,-1.2677;-2.4112,1.6636,-2.4065;1.0703,-1.0878,2.052;1.9057,-.7653,1.6317;1.3288,-1.5278,2.8711;-2.6764,-.5839,.2916;-2.5212,-.008,-.4825;-2.0021,-1.2876,.2115; Optimization 9Agua-solo CONF192 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/CONF192/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 6 7 7 8 9 9 10 11 12 13 15 15 17 17 19 19 22 22 25 25 2 3 23 7 9 15 13 19 17 22 8 11 13 10 12 25 15 22 14 16 20 18 27 20 21 23 24 26 27 0.99 0.9651 1.7287 1.7301 1.7402 0.99 0.9771 1.857 0.9844 1.7681 0.9824 0.9787 1.8215 0.9811 0.9793 1.8508 1.8327 1.829 0.9787 0.9649 1.804 0.9648 1.8417 0.9822 0.9646 0.9893 0.965 0.9772 0.9779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 8 4 4 10 7 5 5 8 4 4 4 11 11 16 6 6 18 5 5 20 6 6 6 12 12 23 10 10 26 1 1 1 7 7 7 9 9 9 11 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 8 11 11 10 12 12 15 8 14 14 11 16 20 16 20 20 18 27 27 20 21 21 12 23 24 23 24 24 26 27 27 105.286 101.2148 110.1523 105.7157 105.909 103.6193 98.3775 106.1539 104.0163 168.9016 93.5446 104.4124 103.7874 107.0835 106.5164 100.9409 125.5984 91.0634 122.473 106.4797 106.4388 125.0707 103.7037 128.5628 106.6164 89.5948 110.0456 118.5858 111.5992 119.8624 106.4399 96.4582 91.8987 104.4593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 9 13 17 7 9 9 15 1 17 1 9 13 17 7 9 9 15 1 17 2 4 5 6 8 10 12 20 23 27 2 4 5 6 8 10 12 20 23 27 7 15 19 22 13 25 22 19 22 25 7 15 19 22 13 25 22 19 22 25 6 1 4 5 3 5 5 6 4 5 6 1 4 5 3 5 5 6 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.6915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0618 167.3138 170.1298 184.4633 170.1753 172.8187 163.3294 173.4869 175.6699 176.4809 170.3089 179.4187 174.4464 172.4487 177.0922 182.8171 179.9358 176.7823 191.7405 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 3 3 23 23 2 2 2 3 3 3 2 2 11 11 10 10 10 12 12 12 4 4 4 10 10 10 4 4 12 12 8 8 14 14 4 4 11 11 16 16 18 18 18 27 27 27 2 8 7 7 7 6 6 18 18 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 7 7 11 11 11 17 17 17 17 7 7 7 7 22 22 22 22 22 22 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 11 11 15 15 15 25 25 25 25 8 11 8 11 6 12 24 6 12 24 5 14 5 14 11 16 20 11 16 20 6 23 24 6 23 24 26 27 26 27 20 21 20 21 5 21 5 21 5 21 12 23 24 12 23 24 15 15 4 16 20 10 26 10 26 62.3471 171.1726 -52.0455 56.78 49.3097 -46.1644 -179.3765 -60.9378 -156.4119 70.376 133.241 28.1848 23.5391 -81.5171 -93.6194 127.2598 -1.0998 12.5147 -126.6061 105.0343 -91.1914 19.2271 146.6439 10.19 120.6084 -111.9747 -2.665 101.811 -109.956 -5.48 -14.1103 109.081 89.3505 -147.4583 -85.6584 134.9299 21.3713 -118.0404 157.3319 17.9202 -144.8715 103.5182 -21.5736 -8.3993 -120.0096 114.8986 -97.8525 13.1775 62.9168 -171.225 -38.8714 8.8857 104.3865 133.0592 -131.44 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00071 0.00073 0.00085 0.00134 0.00160 0.00196 0.00266 0.00270 0.00331 0.00372 0.00487 0.00530 0.00543 0.00597 0.00649 0.00703 0.00741 0.00807 0.00837 0.00903 0.00958 0.00966 0.01026 0.01090 0.01136 0.01194 0.01269 0.01299 0.01323 0.01329 0.01336 0.01410 0.01497 0.01588 0.01607 0.01669 0.01758 0.01824 0.01921 0.02013 0.02069 0.02122 0.03347 0.03971 0.04428 0.04778 0.04990 0.05318 0.05488 0.06165 0.06551 0.07014 0.07641 0.09285 0.12074 0.41271 0.41843 0.42721 0.43415 0.43772 0.44154 0.44388 0.45098 0.45536 0.46512 0.47060 0.47390 0.47809 0.52627 0.52712 0.52756 0.52799 0.52893 1.11759 Angle between quadratic step and forces= 67.34 degrees. 1 2 0.00072214 0.00000075 0.00000083 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 1.87075 1.82378 3.26668 3.26950 3.28847 1.87074 1.84643 3.50922 1.86028 3.34128 1.85653 1.84950 3.44220 1.85410 1.85053 3.49752 3.46334 3.45624 1.84947 1.82330 3.40898 1.82327 3.48022 1.85614 1.82291 1.86954 1.82363 1.84672 1.84793 1.83759 1.76653 1.92252 1.84509 1.84846 1.80850 1.71701 1.85273 1.81543 2.94789 1.63266 1.82234 1.81143 1.86896 1.85906 1.76175 2.19211 1.58936 2.13756 1.85842 1.85771 2.18290 1.80997 2.24384 1.86081 1.56372 1.92066 2.06971 1.94777 2.09199 1.85773 1.68351 1.60393 1.82316 3.08385 3.12522 2.92018 2.96933 3.21949 2.97012 3.01626 2.85064 3.02792 3.06602 3.08017 2.97245 3.13145 3.04466 3.00980 3.09084 3.19076 3.14047 3.08543 3.34650 1.08816 2.98752 -0.90837 0.99100 0.86062 -0.80572 -3.13071 -1.06356 -2.72990 1.22829 2.32549 0.49192 0.41083 -1.42274 -1.63397 2.22110 -0.01919 0.21842 -2.20969 1.83319 -1.59159 0.33558 2.55942 0.17785 2.10501 -1.95433 -0.04651 1.77694 -1.91909 -0.09564 -0.24627 1.90382 1.55946 -2.57363 -1.49502 2.35497 0.37300 -2.06019 2.74596 0.31277 -2.52848 1.80673 -0.37653 -0.14660 -2.09456 2.00536 -1.70785 0.22999 1.09811 -2.98844 -0.67843 0.15508 1.82189 2.32232 -2.29406 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00015 -0.00018 -0.00013 0.00001 0.00003 -0.00049 0.00003 0.00009 -0.00001 0.00004 0.00016 0.00000 -0.00004 0.00015 -0.00011 -0.00011 -0.00001 -0.00001 -0.00025 0.00000 0.00016 -0.00000 -0.00000 0.00005 0.00003 -0.00001 -0.00000 -0.00000 -0.00041 -0.00051 -0.00011 0.00041 0.00005 0.00007 -0.00035 0.00001 0.00011 -0.00059 0.00002 -0.00032 0.00052 0.00009 0.00033 -0.00138 -0.00036 0.00110 0.00002 -0.00012 0.00023 0.00009 -0.00202 0.00015 0.00021 -0.00102 -0.00171 0.00121 0.00151 -0.00022 -0.00009 -0.00002 -0.00003 0.00022 0.00001 0.00047 0.00022 -0.00005 -0.00006 -0.00031 -0.00034 -0.00006 0.00015 0.00012 -0.00017 0.00032 -0.00030 -0.00009 -0.00013 -0.00033 -0.00036 0.00024 -0.00025 -0.00172 -0.00152 -0.00102 -0.00081 0.00106 0.00073 -0.00203 0.00139 0.00105 -0.00171 0.00014 0.00030 -0.00026 -0.00011 0.00054 0.00178 0.00027 0.00049 0.00174 0.00022 0.00001 -0.00093 0.00143 -0.00005 -0.00099 0.00137 -0.00053 -0.00057 -0.00018 -0.00022 0.00027 -0.00085 -0.00010 -0.00122 -0.00043 0.00192 0.00006 0.00242 -0.00137 0.00099 0.00033 -0.00096 0.00172 0.00040 -0.00089 0.00179 0.00192 0.00197 -0.00174 -0.00226 -0.00201 -0.00038 -0.00045 -0.00032 -0.00039 0.00004 0.00000 -0.00015 -0.00018 -0.00013 0.00001 0.00003 -0.00049 0.00003 0.00009 -0.00001 0.00004 0.00016 0.00000 -0.00004 0.00015 -0.00011 -0.00011 -0.00001 -0.00001 -0.00025 0.00000 0.00016 -0.00000 -0.00000 0.00005 0.00003 -0.00001 -0.00000 -0.00000 -0.00041 -0.00051 -0.00011 0.00041 0.00005 0.00007 -0.00035 0.00001 0.00011 -0.00059 0.00002 -0.00032 0.00052 0.00009 0.00033 -0.00138 -0.00036 0.00110 0.00002 -0.00012 0.00023 0.00009 -0.00202 0.00015 0.00021 -0.00102 -0.00171 0.00121 0.00151 -0.00022 -0.00009 -0.00002 -0.00003 0.00022 0.00001 0.00047 0.00022 -0.00005 -0.00006 -0.00031 -0.00034 -0.00006 0.00015 0.00012 -0.00017 0.00032 -0.00030 -0.00009 -0.00013 -0.00033 -0.00036 0.00024 -0.00025 -0.00172 -0.00152 -0.00102 -0.00081 0.00106 0.00073 -0.00203 0.00139 0.00105 -0.00171 0.00014 0.00030 -0.00026 -0.00011 0.00054 0.00178 0.00027 0.00049 0.00174 0.00022 0.00001 -0.00093 0.00143 -0.00005 -0.00099 0.00137 -0.00053 -0.00057 -0.00018 -0.00022 0.00027 -0.00085 -0.00010 -0.00122 -0.00043 0.00192 0.00006 0.00242 -0.00137 0.00099 0.00033 -0.00096 0.00172 0.00040 -0.00089 0.00179 0.00192 0.00197 -0.00174 -0.00227 -0.00201 -0.00038 -0.00045 -0.00032 -0.00039 1.87079 1.82378 3.26654 3.26932 3.28834 1.87075 1.84646 3.50873 1.86031 3.34137 1.85653 1.84955 3.44236 1.85410 1.85048 3.49767 3.46323 3.45613 1.84946 1.82330 3.40873 1.82327 3.48037 1.85614 1.82290 1.86959 1.82365 1.84671 1.84793 1.83759 1.76613 1.92201 1.84498 1.84887 1.80855 1.71708 1.85239 1.81544 2.94800 1.63207 1.82236 1.81111 1.86948 1.85915 1.76208 2.19073 1.58899 2.13866 1.85844 1.85759 2.18312 1.81007 2.24183 1.86096 1.56393 1.91963 2.06800 1.94898 2.09350 1.85751 1.68342 1.60391 1.82313 3.08407 3.12523 2.92064 2.96955 3.21944 2.97006 3.01594 2.85029 3.02785 3.06617 3.08029 2.97228 3.13177 3.04436 3.00971 3.09071 3.19043 3.14011 3.08568 3.34625 1.08644 2.98601 -0.90939 0.99018 0.86168 -0.80499 -3.13274 -1.06218 -2.72885 1.22659 2.32564 0.49221 0.41057 -1.42285 -1.63343 2.22289 -0.01893 0.21892 -2.20796 1.83342 -1.59159 0.33465 2.56085 0.17779 2.10403 -1.95295 -0.04705 1.77636 -1.91927 -0.09586 -0.24600 1.90297 1.55936 -2.57485 -1.49545 2.35689 0.37306 -2.05778 2.74459 0.31376 -2.52815 1.80577 -0.37481 -0.14620 -2.09546 2.00715 -1.70593 0.23196 1.09637 -2.99071 -0.68044 0.15470 1.82144 2.32200 -2.29445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.002760 0.000722 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.253042e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.9191177742 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) -0.0261170821 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.989957 0.000000 0.965102 1.554092 0.000000 4.221169 3.701292 5.066983 0.000000 4.910601 4.124750 5.193579 3.673314 0.000000 3.660661 3.632344 3.893303 4.002853 3.607131 0.000000 2.717872 1.730144 3.148106 3.206141 2.978194 4.100697 0.000000 3.125273 2.208931 3.411015 3.382862 2.119616 3.605169 0.982434 0.000000 4.460603 4.259235 5.257750 1.740185 4.312458 3.235432 4.306940 4.292549 0.000000 4.937717 4.646976 5.640044 2.118587 3.817787 2.992523 4.487626 4.263658 0.981149 0.000000 3.109281 2.208980 3.749235 2.324833 2.981873 4.158585 0.978715 1.541389 3.645347 3.878404 0.000000 3.709610 3.654208 4.457744 2.221578 4.310696 2.534885 4.035968 4.016585 0.979258 1.544994 3.556363 0.000000 4.436595 3.707576 4.561852 4.136239 0.977089 3.264401 2.797556 1.821536 4.641730 4.225513 3.094902 4.430741 0.000000 4.224164 3.666455 4.350172 4.061902 1.545503 2.359047 3.170742 2.263969 4.193094 3.734173 3.405601 3.874303 0.978696 0.000000 4.381987 3.691208 5.188910 0.989955 3.480309 4.584373 2.799480 3.071029 2.721065 2.975836 1.832722 3.128446 4.001968 4.163403 0.000000 4.971932 4.329859 5.828343 1.566536 4.374855 5.463198 3.492514 3.908630 3.211531 3.589979 2.519618 3.727332 4.930621 5.126295 0.964851 0.000000 4.375111 4.188896 4.532578 4.334829 3.134527 0.984419 4.328161 3.641677 3.699807 3.212370 4.414792 3.195862 2.802882 1.828744 4.820498 5.745277 0.000000 4.915818 4.842681 4.922467 5.284584 3.877335 1.561682 5.118173 4.404402 4.534501 4.041805 5.299493 3.975631 3.432744 2.471664 5.783026 6.707005 0.964831 0.000000 5.853386 5.053952 6.374966 3.037426 1.857000 4.567632 3.767058 3.273585 3.906206 3.368421 3.273221 4.321970 2.818391 3.156421 2.759323 3.438365 4.212183 5.059811 0.000000 5.346794 4.546736 5.971464 2.216337 2.297267 4.563644 3.278604 3.027647 3.403020 3.090886 2.595348 3.864122 3.137116 3.449996 1.803954 2.460528 4.417177 5.339430 0.982228 0.000000 6.708181 5.866465 7.228069 3.728109 2.571444 5.519138 4.446559 4.003414 4.701464 4.167017 3.940698 5.205019 3.539876 3.993842 3.315967 3.806920 5.118163 5.929549 0.964641 1.561154 0.000000 2.712935 3.023954 3.194979 3.655943 4.660173 1.768127 4.031277 3.956868 2.802448 3.119830 3.979479 1.828965 4.381675 3.681436 4.347011 5.051285 2.740998 3.248765 5.335809 5.002137 6.290419 0.000000 1.728654 2.152652 2.251488 3.715179 4.642362 2.303082 3.429105 3.504207 3.299394 3.713601 3.519586 2.378235 4.268508 3.721447 4.233768 4.918767 3.207105 3.736980 5.451762 5.040704 6.390775 0.989318 0.000000 3.188506 3.717124 3.565815 4.462449 5.588690 2.385448 4.911067 4.874891 3.412716 3.779708 4.882969 2.456425 5.273014 4.522400 5.206317 5.844276 3.355911 3.654508 6.259930 5.929045 7.212873 0.965021 1.565376 0.000000 5.952017 5.531637 6.463655 3.423896 3.180209 3.173594 5.054953 4.492561 2.821912 1.850810 4.616129 3.148646 3.689615 3.190806 3.954596 4.688680 2.804648 3.494222 2.815831 3.118066 3.521498 4.170210 4.777510 4.856612 0.000000 5.890887 5.324688 6.413075 3.121470 2.498130 3.561518 4.560481 3.985646 3.056507 2.188008 4.091189 3.458345 3.198328 2.951219 3.425830 4.170956 3.151986 3.933019 1.851998 2.267843 2.551030 4.526478 4.964004 5.327253 0.977243 0.000000 5.401220 5.041285 5.808395 3.652299 2.913869 2.320960 4.735586 4.093004 2.980984 2.121718 4.467182 2.993246 3.176107 2.488995 4.186733 5.026103 1.841651 2.522800 3.147143 3.456372 3.966135 3.587060 4.190565 4.269241 0.977884 1.545474 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:3.2259,.8112,-.0379;2.4234,1.3429,-.2689;3.7268,.7364,-.8594;-.5291,.7769,1.8902;-1.4019,.7133,-1.6773;.8775,-1.9131,-.7191;.9453,2.1849,-.5843;.4561,1.6306,-1.2314;-.2564,-.9229,2.1447;-.959,-1.2703,1.5545;.4131,2.1082,.2335;.5756,-1.1386,1.6756;-.6177,.5587,-2.2393;-.3268,-.3466,-2.008;-.7427,1.6974,1.5952;-.8746,2.2186,2.3964;.1464,-1.9951,-1.3733;.3934,-2.7108,-1.9714;-2.6185,.997,-.3033;-2.0711,1.3797,.4168;-3.4406,1.5013,-.3227;1.9979,-1.5244,.5923;2.515,-.7117,.3669;2.641,-2.191,.8629;-2.1501,-1.7308,.2149;-2.4345,-.8202,.0028;-1.4233,-1.9123,-.4137; 0.8059603 0.6515234 0.5822067 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= 2.87D-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 -688.330753826760 -688.330753827 1 6.859666124290e+02 -2.851278911011e+03 8.650786809057e+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= 3.90D+01 1.14D+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= 1.36D+00 1.39D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.43D-02 1.12D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.28D-05 5.54D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.49D-08 1.74D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 7.01D-11 5.72D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.77D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 459 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.004 -1.799 100.311 0.691 1.391 96.434 94.587 -2.870 92.744 0.097 2.034 89.705 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3651S Sat Oct 1 09:06:13 2022 -19.12997 -19.12986 -19.12953 -19.12866 -19.12229 -19.11397 -19.11278 -19.11266 -19.11248 -1.02910 -1.02339 -1.01735 -1.01256 -1.01033 -1.00328 -1.00015 -0.99191 -0.98920 -0.54840 -0.54422 -0.53799 -0.53369 -0.52830 -0.52469 -0.52272 -0.52089 -0.51915 -0.44661 -0.42975 -0.42400 -0.40596 -0.39765 -0.39345 -0.38620 -0.38018 -0.36602 -0.33234 -0.33050 -0.32839 -0.32547 -0.32303 -0.31899 -0.31560 -0.31362 -0.31214 0.00482 0.03780 0.04772 0.05836 0.07254 0.08432 0.09265 0.10576 0.10652 0.11474 0.12496 0.13162 0.14093 0.14688 0.14950 0.15347 0.15669 0.16863 0.17260 0.17932 0.19302 0.20100 0.20224 0.21003 0.21603 0.22075 0.22805 0.23735 0.23980 0.24215 0.24828 0.25664 0.25790 0.26511 0.26844 0.27175 0.27375 0.28094 0.28657 0.28705 0.29223 0.30024 0.30118 0.31205 0.32777 0.35769 0.36904 0.40965 0.43861 0.44989 0.45552 0.47110 0.48901 0.50124 0.51949 0.53235 0.53974 0.54490 0.55780 0.55910 0.56495 0.57262 0.59079 0.59582 0.61103 0.61789 0.63078 0.63908 0.65280 0.66657 0.68077 0.69287 0.93215 0.94344 0.95050 0.95698 0.97183 0.98691 0.99355 1.01285 1.02916 1.03094 1.04291 1.04752 1.05264 1.05473 1.05551 1.06261 1.07010 1.07938 1.08096 1.08569 1.09914 1.10823 1.11886 1.12521 1.12890 1.14846 1.15213 1.20325 1.24034 1.25876 1.26997 1.28332 1.29458 1.29892 1.31111 1.32299 1.33741 1.34622 1.35054 1.35564 1.38437 1.39183 1.40317 1.41582 1.44540 1.44880 1.45687 1.46385 1.47635 1.50981 1.51618 1.53522 1.55524 1.57363 1.58064 1.59477 1.60045 1.62069 1.63667 1.64434 1.67518 1.68364 1.71113 1.73264 1.73602 1.75178 1.76197 1.77823 1.78915 1.81661 1.82856 1.85728 2.02353 2.04350 2.04917 2.05570 2.06268 2.15203 2.22049 2.24963 2.26469 2.31065 2.34173 2.35083 2.35732 2.37696 2.38499 2.39096 2.43946 2.45726 2.52842 2.54975 2.55882 2.58338 2.60279 2.66703 2.68232 2.69066 2.70990 2.72123 2.72302 2.76049 2.77306 2.78548 2.80976 2.83159 2.84578 2.88891 3.06407 3.07900 3.08158 3.09121 3.09662 3.10003 3.11968 3.12345 3.12779 3.13672 3.13905 3.14941 3.15792 3.17015 3.17468 3.18368 3.20531 3.21240 3.29495 3.30590 3.31531 3.32624 3.32774 3.33582 3.35584 3.36296 3.40771 3.68179 3.68777 3.70816 3.71152 3.71616 3.73248 3.73673 3.76407 3.78064 3.90682 3.90961 3.91483 3.91741 3.92670 3.94063 3.95046 3.95597 3.96269 4.99926 5.00296 5.01837 5.02414 5.02661 5.02940 5.03634 5.05174 5.07014 5.36838 5.38672 5.39762 5.44428 5.44682 5.45825 5.48942 5.49347 5.55613 5.64772 5.66036 5.66241 5.66889 5.67177 5.68168 5.74312 5.75665 5.80074 49.87453 49.90711 49.91731 49.92159 49.92761 49.93108 49.93722 49.95166 49.97611 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 -0.759378 0.429838 0.319122 0.416832 0.364908 0.401946 -0.764246 0.374507 -0.768863 0.367329 0.378325 0.392902 -0.751378 0.393668 -0.769724 0.356097 -0.756852 0.354178 -0.758337 0.392500 0.365215 -0.768988 0.434928 0.346290 -0.750035 0.382714 0.376500 -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 -0.010418 -0.011414 -0.008632 0.007198 0.003205 -0.000729 -0.000621 0.012230 0.009180 0.00000 6.81900024e-01 -6.85820633e-01 -2.59414464e-03 1.02003573e+02 -1.79936980e+00 1.00311025e+02 6.91444367e-01 1.39083334e+00 9.64344500e+01 -10.9091 -0.0015 -0.0011 -0.0006 3.1668 8.4017 40.2273 53.4629 55.7521 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 40.0763 53.3862 55.5209 61.0997 64.1101 67.4936 79.4706 106.9610 166.1826 170.2967 171.3160 180.7589 188.9592 190.1354 200.7587 206.3112 219.3156 220.7993 225.8007 242.4310 245.8364 248.6011 269.4740 271.9903 278.0061 283.0181 417.0416 418.7205 452.4119 482.7928 492.4172 502.2256 516.7634 541.7798 562.4835 585.0221 623.4210 657.9309 678.1860 687.8376 701.7763 732.5738 740.2328 746.8565 771.1435 816.5096 844.1730 891.8067 1595.5918 1602.0743 1610.3923 1614.1058 1625.4332 1633.2153 1640.7318 1654.8470 1665.7834 3249.0359 3276.1592 3317.5167 3406.2935 3440.0539 3450.9397 3462.5612 3516.5908 3527.2662 3537.3367 3548.1222 3559.4983 3588.6190 3827.3435 3830.7652 3832.3844 3834.2182 3838.4260 5.4381 6.6498 6.6575 6.5007 6.6661 7.4852 6.3939 7.5332 2.6362 3.2317 2.4608 2.8080 3.1175 5.7243 5.2634 4.5248 2.7389 2.2887 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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:3.237,-.0931,.7575;2.7736,.3107,-.0185;3.783,-.7985,.389;-.4442,1.9724,.7454;-.6989,-.2408,-2.1753;.1084,-1.99,.8743;1.8458,1.0285,-1.2903;1.2781,.309,-1.6442;-.9434,.8601,1.9871;-1.6257,.3732,1.4771;1.2097,1.6295,-.852;-.2137,.2143,2.0838;.0277,-.8936,-2.1994;-.1224,-1.4544,-1.4115;-.2086,2.4853,-.0679;-.2355,3.4177,.1784;-.4796,-2.3223,.1581;-.4615,-3.2854,.2139;-1.8859,1.1353,-1.7937;-1.3484,1.7672,-1.2677;-2.4112,1.6636,-2.4065;1.0703,-1.0878,2.052;1.9057,-.7653,1.6317;1.3288,-1.5278,2.8711;-2.6764,-.5839,.2916;-2.5212,-.008,-.4825;-2.0021,-1.2876,.2115; 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:3.237,-.0931,.7575;2.7736,.3107,-.0185;3.783,-.7985,.389;-.4442,1.9724,.7454;-.6989,-.2408,-2.1753;.1084,-1.99,.8743;1.8458,1.0285,-1.2903;1.2781,.309,-1.6442;-.9434,.8601,1.9871;-1.6257,.3732,1.4771;1.2097,1.6295,-.852;-.2137,.2143,2.0838;.0277,-.8936,-2.1994;-.1224,-1.4544,-1.4115;-.2086,2.4853,-.0679;-.2355,3.4177,.1784;-.4796,-2.3223,.1581;-.4615,-3.2854,.2139;-1.8859,1.1353,-1.7937;-1.3484,1.7672,-1.2677;-2.4112,1.6636,-2.4065;1.0703,-1.0878,2.052;1.9057,-.7653,1.6317;1.3288,-1.5278,2.8711;-2.6764,-.5839,.2916;-2.5212,-.008,-.4825;-2.0021,-1.2876,.2115; 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 CONF192 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 45 611.9191177742 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) -0.0261170821 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989957 0.000000 0.965102 1.554092 0.000000 4.221169 3.701292 5.066983 0.000000 4.910601 4.124750 5.193579 3.673314 0.000000 3.660661 3.632344 3.893303 4.002853 3.607131 0.000000 2.717872 1.730144 3.148106 3.206141 2.978194 4.100697 0.000000 3.125273 2.208931 3.411015 3.382862 2.119616 3.605169 0.982434 0.000000 4.460603 4.259235 5.257750 1.740185 4.312458 3.235432 4.306940 4.292549 0.000000 4.937717 4.646976 5.640044 2.118587 3.817787 2.992523 4.487626 4.263658 0.981149 0.000000 3.109281 2.208980 3.749235 2.324833 2.981873 4.158585 0.978715 1.541389 3.645347 3.878404 0.000000 3.709610 3.654208 4.457744 2.221578 4.310696 2.534885 4.035968 4.016585 0.979258 1.544994 3.556363 0.000000 4.436595 3.707576 4.561852 4.136239 0.977089 3.264401 2.797556 1.821536 4.641730 4.225513 3.094902 4.430741 0.000000 4.224164 3.666455 4.350172 4.061902 1.545503 2.359047 3.170742 2.263969 4.193094 3.734173 3.405601 3.874303 0.978696 0.000000 4.381987 3.691208 5.188910 0.989955 3.480309 4.584373 2.799480 3.071029 2.721065 2.975836 1.832722 3.128446 4.001968 4.163403 0.000000 4.971932 4.329859 5.828343 1.566536 4.374855 5.463198 3.492514 3.908630 3.211531 3.589979 2.519618 3.727332 4.930621 5.126295 0.964851 0.000000 4.375111 4.188896 4.532578 4.334829 3.134527 0.984419 4.328161 3.641677 3.699807 3.212370 4.414792 3.195862 2.802882 1.828744 4.820498 5.745277 0.000000 4.915818 4.842681 4.922467 5.284584 3.877335 1.561682 5.118173 4.404402 4.534501 4.041805 5.299493 3.975631 3.432744 2.471664 5.783026 6.707005 0.964831 0.000000 5.853386 5.053952 6.374966 3.037426 1.857000 4.567632 3.767058 3.273585 3.906206 3.368421 3.273221 4.321970 2.818391 3.156421 2.759323 3.438365 4.212183 5.059811 0.000000 5.346794 4.546736 5.971464 2.216337 2.297267 4.563644 3.278604 3.027647 3.403020 3.090886 2.595348 3.864122 3.137116 3.449996 1.803954 2.460528 4.417177 5.339430 0.982228 0.000000 6.708181 5.866465 7.228069 3.728109 2.571444 5.519138 4.446559 4.003414 4.701464 4.167017 3.940698 5.205019 3.539876 3.993842 3.315967 3.806920 5.118163 5.929549 0.964641 1.561154 0.000000 2.712935 3.023954 3.194979 3.655943 4.660173 1.768127 4.031277 3.956868 2.802448 3.119830 3.979479 1.828965 4.381675 3.681436 4.347011 5.051285 2.740998 3.248765 5.335809 5.002137 6.290419 0.000000 1.728654 2.152652 2.251488 3.715179 4.642362 2.303082 3.429105 3.504207 3.299394 3.713601 3.519586 2.378235 4.268508 3.721447 4.233768 4.918767 3.207105 3.736980 5.451762 5.040704 6.390775 0.989318 0.000000 3.188506 3.717124 3.565815 4.462449 5.588690 2.385448 4.911067 4.874891 3.412716 3.779708 4.882969 2.456425 5.273014 4.522400 5.206317 5.844276 3.355911 3.654508 6.259930 5.929045 7.212873 0.965021 1.565376 0.000000 5.952017 5.531637 6.463655 3.423896 3.180209 3.173594 5.054953 4.492561 2.821912 1.850810 4.616129 3.148646 3.689615 3.190806 3.954596 4.688680 2.804648 3.494222 2.815831 3.118066 3.521498 4.170210 4.777510 4.856612 0.000000 5.890887 5.324688 6.413075 3.121470 2.498130 3.561518 4.560481 3.985646 3.056507 2.188008 4.091189 3.458345 3.198328 2.951219 3.425830 4.170956 3.151986 3.933019 1.851998 2.267843 2.551030 4.526478 4.964004 5.327253 0.977243 0.000000 5.401220 5.041285 5.808395 3.652299 2.913869 2.320960 4.735586 4.093004 2.980984 2.121718 4.467182 2.993246 3.176107 2.488995 4.186733 5.026103 1.841651 2.522800 3.147143 3.456372 3.966135 3.587060 4.190565 4.269241 0.977884 1.545474 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:3.2259,.8112,-.0379;2.4234,1.3429,-.2689;3.7268,.7364,-.8594;-.5291,.7769,1.8902;-1.4019,.7133,-1.6773;.8775,-1.9131,-.7191;.9453,2.1849,-.5843;.4561,1.6306,-1.2314;-.2564,-.9229,2.1447;-.959,-1.2703,1.5545;.4131,2.1082,.2335;.5756,-1.1386,1.6756;-.6177,.5587,-2.2393;-.3268,-.3466,-2.008;-.7427,1.6974,1.5952;-.8746,2.2186,2.3964;.1464,-1.9951,-1.3733;.3934,-2.7108,-1.9714;-2.6185,.997,-.3033;-2.0711,1.3797,.4168;-3.4406,1.5013,-.3227;1.9979,-1.5244,.5923;2.515,-.7117,.3669;2.641,-2.191,.8629;-2.1501,-1.7308,.2149;-2.4345,-.8202,.0028;-1.4233,-1.9123,-.4137; 0.8059603 0.6515234 0.5822067 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= 2.87D-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 -688.330753826764 -688.330753827 1 6.859666211022e+02 -2.851278913200e+03 8.650786744219e+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. PT64.700S Sat Oct 1 09:06:21 2022 -19.12997 -19.12986 -19.12953 -19.12866 -19.12229 -19.11397 -19.11278 -19.11266 -19.11248 -1.02910 -1.02339 -1.01735 -1.01256 -1.01033 -1.00328 -1.00015 -0.99191 -0.98920 -0.54840 -0.54422 -0.53799 -0.53369 -0.52830 -0.52469 -0.52272 -0.52089 -0.51915 -0.44661 -0.42975 -0.42400 -0.40596 -0.39765 -0.39345 -0.38620 -0.38018 -0.36602 -0.33234 -0.33050 -0.32839 -0.32547 -0.32303 -0.31899 -0.31560 -0.31362 -0.31214 0.00482 0.03780 0.04771 0.05836 0.07254 0.08432 0.09265 0.10576 0.10652 0.11474 0.12496 0.13162 0.14093 0.14688 0.14950 0.15347 0.15669 0.16863 0.17260 0.17932 0.19302 0.20100 0.20224 0.21003 0.21603 0.22075 0.22805 0.23735 0.23980 0.24215 0.24828 0.25664 0.25790 0.26511 0.26844 0.27175 0.27375 0.28094 0.28657 0.28705 0.29223 0.30024 0.30118 0.31205 0.32777 0.35769 0.36904 0.40965 0.43861 0.44989 0.45552 0.47110 0.48901 0.50124 0.51949 0.53235 0.53974 0.54490 0.55780 0.55910 0.56495 0.57262 0.59079 0.59582 0.61103 0.61789 0.63078 0.63908 0.65280 0.66657 0.68077 0.69287 0.93215 0.94344 0.95050 0.95698 0.97183 0.98691 0.99355 1.01285 1.02916 1.03094 1.04291 1.04752 1.05264 1.05473 1.05551 1.06261 1.07010 1.07938 1.08096 1.08569 1.09914 1.10823 1.11886 1.12521 1.12890 1.14846 1.15213 1.20325 1.24034 1.25876 1.26997 1.28332 1.29458 1.29892 1.31111 1.32299 1.33741 1.34622 1.35054 1.35564 1.38437 1.39183 1.40317 1.41582 1.44540 1.44880 1.45687 1.46385 1.47635 1.50981 1.51618 1.53522 1.55524 1.57363 1.58064 1.59477 1.60045 1.62069 1.63667 1.64434 1.67518 1.68364 1.71113 1.73264 1.73602 1.75178 1.76197 1.77823 1.78915 1.81661 1.82856 1.85728 2.02353 2.04350 2.04917 2.05570 2.06268 2.15203 2.22049 2.24963 2.26469 2.31065 2.34173 2.35083 2.35732 2.37696 2.38499 2.39096 2.43946 2.45726 2.52842 2.54975 2.55882 2.58338 2.60279 2.66703 2.68232 2.69066 2.70990 2.72123 2.72302 2.76049 2.77306 2.78548 2.80976 2.83159 2.84578 2.88891 3.06407 3.07900 3.08158 3.09121 3.09662 3.10003 3.11968 3.12345 3.12779 3.13672 3.13905 3.14941 3.15792 3.17015 3.17468 3.18368 3.20531 3.21240 3.29495 3.30590 3.31531 3.32624 3.32774 3.33582 3.35584 3.36296 3.40771 3.68179 3.68777 3.70816 3.71152 3.71616 3.73248 3.73673 3.76407 3.78064 3.90682 3.90961 3.91483 3.91741 3.92670 3.94063 3.95046 3.95597 3.96269 4.99926 5.00296 5.01837 5.02414 5.02661 5.02940 5.03633 5.05174 5.07014 5.36838 5.38672 5.39762 5.44428 5.44682 5.45825 5.48942 5.49347 5.55613 5.64772 5.66036 5.66241 5.66889 5.67177 5.68168 5.74312 5.75665 5.80074 49.87453 49.90711 49.91731 49.92159 49.92761 49.93108 49.93722 49.95166 49.97611 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 -0.759378 0.429838 0.319123 0.416832 0.364908 0.401946 -0.764246 0.374507 -0.768863 0.367329 0.378325 0.392902 -0.751378 0.393668 -0.769724 0.356097 -0.756853 0.354178 -0.758337 0.392500 0.365216 -0.768988 0.434928 0.346290 -0.750035 0.382714 0.376500 -0.00000 1.7332 -1.7432 -0.0066 2.4582 -50.3344 -58.6865 -68.4326 -26.7153 -6.5238 16.5230 8.8167 0.4647 -9.2814 -26.7153 -6.5238 16.5230 5.0417 -34.7949 13.7232 10.5095 12.9522 -21.4644 11.9318 3.5664 2.7426 -15.3249 -997.2677 -845.4430 -764.0436 -234.4725 -65.3897 -169.3623 115.5842 -42.8565 135.2963 -321.9352 -287.6849 -197.7914 -26.6561 2.9653 -30.4856 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF192 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3307538 RMSD=2.699e-09 Dipole=0.32781,-0.6426688,0.6440976 Quadrupole=-9.823387,16.7354514,-6.9120645,-12.522118,11.6550069,-10.462848 PG=C01 [X(H18O9)] 0 3.2370241078 -0.093127718 0.7574982879 0 2.7736103535 0.3106562977 -0.0185310663 0 3.7829550107 -0.7985425914 0.3890260727 0 -0.4442451329 1.9723931308 0.7454052897 0 -0.6988557401 -0.2407828229 -2.175255554 0 0.1083608823 -1.9900354412 0.8743195873 0 1.8458220218 1.0284900997 -1.2902707588 0 1.2781350005 0.3090358779 -1.6442398865 0 -0.9434420529 0.8601183685 1.9871345411 0 -1.6256671224 0.373231882 1.4770726446 0 1.2097276245 1.6294579805 -0.8519729872 0 -0.2137140981 0.2142877857 2.0838109193 0 0.0277451814 -0.8936005562 -2.1993825702 0 -0.122411294 -1.4544440608 -1.4115038037 0 -0.2086214383 2.4852540372 -0.0679001851 0 -0.2355279793 3.4177394706 0.1784435058 0 -0.4795596126 -2.3223163758 0.1580651594 0 -0.4615391043 -3.2853631769 0.2138733174 0 -1.8859210787 1.1353398823 -1.7936636566 0 -1.3484079203 1.7671579029 -1.2676817226 0 -2.4112491726 1.6635738353 -2.4064706321 0 1.0702743452 -1.0878169556 2.0520281034 0 1.905732498 -0.7652554771 1.6316551583 0 1.3288458139 -1.5277601971 2.8710868451 0 -2.6763998493 -0.583893576 0.2915898244 0 -2.5212444724 -0.0079723974 -0.4825198409 0 -2.0020937295 -1.2875625515 0.2114692311 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:3.237,-.0931,.7575;2.7736,.3107,-.0185;3.783,-.7985,.389;-.4442,1.9724,.7454;-.6989,-.2408,-2.1753;.1084,-1.99,.8743;1.8458,1.0285,-1.2903;1.2781,.309,-1.6442;-.9434,.8601,1.9871;-1.6257,.3732,1.4771;1.2097,1.6295,-.852;-.2137,.2143,2.0838;.0277,-.8936,-2.1994;-.1224,-1.4544,-1.4115;-.2086,2.4853,-.0679;-.2355,3.4177,.1784;-.4796,-2.3223,.1581;-.4615,-3.2854,.2139;-1.8859,1.1353,-1.7937;-1.3484,1.7672,-1.2677;-2.4112,1.6636,-2.4065;1.0703,-1.0878,2.052;1.9057,-.7653,1.6317;1.3288,-1.5278,2.8711;-2.6764,-.5839,.2916;-2.5212,-.008,-.4825;-2.0021,-1.2876,.2115; 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 CONF192 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 45 611.9191177742 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) -0.0261170821 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989957 0.000000 0.965102 1.554092 0.000000 4.221169 3.701292 5.066983 0.000000 4.910601 4.124750 5.193579 3.673314 0.000000 3.660661 3.632344 3.893303 4.002853 3.607131 0.000000 2.717872 1.730144 3.148106 3.206141 2.978194 4.100697 0.000000 3.125273 2.208931 3.411015 3.382862 2.119616 3.605169 0.982434 0.000000 4.460603 4.259235 5.257750 1.740185 4.312458 3.235432 4.306940 4.292549 0.000000 4.937717 4.646976 5.640044 2.118587 3.817787 2.992523 4.487626 4.263658 0.981149 0.000000 3.109281 2.208980 3.749235 2.324833 2.981873 4.158585 0.978715 1.541389 3.645347 3.878404 0.000000 3.709610 3.654208 4.457744 2.221578 4.310696 2.534885 4.035968 4.016585 0.979258 1.544994 3.556363 0.000000 4.436595 3.707576 4.561852 4.136239 0.977089 3.264401 2.797556 1.821536 4.641730 4.225513 3.094902 4.430741 0.000000 4.224164 3.666455 4.350172 4.061902 1.545503 2.359047 3.170742 2.263969 4.193094 3.734173 3.405601 3.874303 0.978696 0.000000 4.381987 3.691208 5.188910 0.989955 3.480309 4.584373 2.799480 3.071029 2.721065 2.975836 1.832722 3.128446 4.001968 4.163403 0.000000 4.971932 4.329859 5.828343 1.566536 4.374855 5.463198 3.492514 3.908630 3.211531 3.589979 2.519618 3.727332 4.930621 5.126295 0.964851 0.000000 4.375111 4.188896 4.532578 4.334829 3.134527 0.984419 4.328161 3.641677 3.699807 3.212370 4.414792 3.195862 2.802882 1.828744 4.820498 5.745277 0.000000 4.915818 4.842681 4.922467 5.284584 3.877335 1.561682 5.118173 4.404402 4.534501 4.041805 5.299493 3.975631 3.432744 2.471664 5.783026 6.707005 0.964831 0.000000 5.853386 5.053952 6.374966 3.037426 1.857000 4.567632 3.767058 3.273585 3.906206 3.368421 3.273221 4.321970 2.818391 3.156421 2.759323 3.438365 4.212183 5.059811 0.000000 5.346794 4.546736 5.971464 2.216337 2.297267 4.563644 3.278604 3.027647 3.403020 3.090886 2.595348 3.864122 3.137116 3.449996 1.803954 2.460528 4.417177 5.339430 0.982228 0.000000 6.708181 5.866465 7.228069 3.728109 2.571444 5.519138 4.446559 4.003414 4.701464 4.167017 3.940698 5.205019 3.539876 3.993842 3.315967 3.806920 5.118163 5.929549 0.964641 1.561154 0.000000 2.712935 3.023954 3.194979 3.655943 4.660173 1.768127 4.031277 3.956868 2.802448 3.119830 3.979479 1.828965 4.381675 3.681436 4.347011 5.051285 2.740998 3.248765 5.335809 5.002137 6.290419 0.000000 1.728654 2.152652 2.251488 3.715179 4.642362 2.303082 3.429105 3.504207 3.299394 3.713601 3.519586 2.378235 4.268508 3.721447 4.233768 4.918767 3.207105 3.736980 5.451762 5.040704 6.390775 0.989318 0.000000 3.188506 3.717124 3.565815 4.462449 5.588690 2.385448 4.911067 4.874891 3.412716 3.779708 4.882969 2.456425 5.273014 4.522400 5.206317 5.844276 3.355911 3.654508 6.259930 5.929045 7.212873 0.965021 1.565376 0.000000 5.952017 5.531637 6.463655 3.423896 3.180209 3.173594 5.054953 4.492561 2.821912 1.850810 4.616129 3.148646 3.689615 3.190806 3.954596 4.688680 2.804648 3.494222 2.815831 3.118066 3.521498 4.170210 4.777510 4.856612 0.000000 5.890887 5.324688 6.413075 3.121470 2.498130 3.561518 4.560481 3.985646 3.056507 2.188008 4.091189 3.458345 3.198328 2.951219 3.425830 4.170956 3.151986 3.933019 1.851998 2.267843 2.551030 4.526478 4.964004 5.327253 0.977243 0.000000 5.401220 5.041285 5.808395 3.652299 2.913869 2.320960 4.735586 4.093004 2.980984 2.121718 4.467182 2.993246 3.176107 2.488995 4.186733 5.026103 1.841651 2.522800 3.147143 3.456372 3.966135 3.587060 4.190565 4.269241 0.977884 1.545474 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:3.2259,.8112,-.0379;2.4234,1.3429,-.2689;3.7268,.7364,-.8594;-.5291,.7769,1.8902;-1.4019,.7133,-1.6773;.8775,-1.9131,-.7191;.9453,2.1849,-.5843;.4561,1.6306,-1.2314;-.2564,-.9229,2.1447;-.959,-1.2703,1.5545;.4131,2.1082,.2335;.5756,-1.1386,1.6756;-.6177,.5587,-2.2393;-.3268,-.3466,-2.008;-.7427,1.6974,1.5952;-.8746,2.2186,2.3964;.1464,-1.9951,-1.3733;.3934,-2.7108,-1.9714;-2.6185,.997,-.3033;-2.0711,1.3797,.4168;-3.4406,1.5013,-.3227;1.9979,-1.5244,.5923;2.515,-.7117,.3669;2.641,-2.191,.8629;-2.1501,-1.7308,.2149;-2.4345,-.8202,.0028;-1.4233,-1.9123,-.4137; 0.8059603 0.6515234 0.5822067 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= 2.87D-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 -688.330753826763 -688.330753827 1 6.859666211022e+02 -2.851278913200e+03 8.650786744219e+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 7.7804 159.35 0.0098 0.000 45 46 0.68416 -688.044828915 2 Singlet-A 7.8284 158.38 0.0307 0.000 44 46 0.68261 3 Singlet-A 7.8602 157.74 0.0609 0.000 43 46 0.68431 4 Singlet-A 7.9517 155.92 0.0334 0.000 42 46 0.68801 5 Singlet-A 8.0279 154.44 0.0234 0.000 39 46 0.13647 40 46 -0.10732 41 46 0.64849 41 47 0.13470 6 Singlet-A 8.0730 153.58 0.0460 0.000 40 46 0.65406 40 47 -0.11229 7 Singlet-A 8.1425 152.27 0.0581 0.000 39 46 0.65702 40 47 -0.11052 41 46 -0.12552 8 Singlet-A 8.2078 151.06 0.1163 0.000 37 46 -0.13824 37 47 -0.10605 38 46 0.65234 9 Singlet-A 8.2864 149.62 0.2169 0.000 37 46 0.64972 38 46 0.13182 38 47 -0.12316 10 Singlet-A 8.7811 141.19 0.0010 0.000 44 47 0.12040 45 47 0.67066 11 Singlet-A 8.8302 140.41 0.0106 0.000 44 47 0.67307 45 47 -0.13350 12 Singlet-A 8.8731 139.73 0.0030 0.000 43 47 0.65867 13 Singlet-A 8.9634 138.32 0.0172 0.000 42 47 0.67364 14 Singlet-A 8.9835 138.01 0.0034 0.000 40 47 0.26310 41 46 -0.10813 41 47 0.39610 41 48 0.12310 43 47 -0.15555 43 48 0.18384 44 48 -0.13769 45 48 -0.29457 15 Singlet-A 9.0238 137.40 0.0094 0.000 37 46 -0.10861 40 47 0.41403 44 48 -0.14764 45 48 0.44283 16 Singlet-A 9.0400 137.15 0.0118 0.000 40 47 -0.26462 41 46 -0.10856 41 47 0.42884 45 48 0.39758 17 Singlet-A 9.0605 136.84 0.0310 0.000 36 46 -0.13622 40 47 0.17492 41 47 0.11979 44 48 0.61238 18 Singlet-A 9.1134 136.05 0.0087 0.000 36 46 -0.16456 37 47 0.11763 38 47 0.19840 40 47 -0.12221 43 48 0.54356 44 48 0.13226 19 Singlet-A 9.1308 135.79 0.0228 0.000 38 46 0.11474 38 47 -0.13524 38 48 -0.10365 39 47 0.51916 39 48 -0.12742 40 46 0.10686 41 48 -0.20616 41 49 0.11041 43 48 0.16586 20 Singlet-A 9.1681 135.23 0.0279 0.000 36 46 -0.11269 37 46 0.14461 37 47 0.19482 38 47 0.44877 39 46 0.10651 39 47 0.13546 39 48 -0.15729 40 47 0.12158 40 48 -0.14084 40 50 0.12710 43 48 -0.24632 PT3115.400S Sat Oct 1 09:12:55 2022 -19.12997 -19.12986 -19.12953 -19.12866 -19.12229 -19.11397 -19.11278 -19.11266 -19.11248 -1.02910 -1.02339 -1.01735 -1.01256 -1.01033 -1.00328 -1.00015 -0.99191 -0.98920 -0.54840 -0.54422 -0.53799 -0.53369 -0.52830 -0.52469 -0.52272 -0.52089 -0.51915 -0.44661 -0.42975 -0.42400 -0.40596 -0.39765 -0.39345 -0.38620 -0.38018 -0.36602 -0.33234 -0.33050 -0.32839 -0.32547 -0.32303 -0.31899 -0.31560 -0.31362 -0.31214 0.00482 0.03780 0.04771 0.05836 0.07254 0.08432 0.09265 0.10576 0.10652 0.11474 0.12496 0.13162 0.14093 0.14688 0.14950 0.15347 0.15669 0.16863 0.17260 0.17932 0.19302 0.20100 0.20224 0.21003 0.21603 0.22075 0.22805 0.23735 0.23980 0.24215 0.24828 0.25664 0.25790 0.26511 0.26844 0.27175 0.27375 0.28094 0.28657 0.28705 0.29223 0.30024 0.30118 0.31205 0.32777 0.35769 0.36904 0.40965 0.43861 0.44989 0.45552 0.47110 0.48901 0.50124 0.51949 0.53235 0.53974 0.54490 0.55780 0.55910 0.56495 0.57262 0.59079 0.59582 0.61103 0.61789 0.63078 0.63908 0.65280 0.66657 0.68077 0.69287 0.93215 0.94344 0.95050 0.95698 0.97183 0.98691 0.99355 1.01285 1.02916 1.03094 1.04291 1.04752 1.05264 1.05473 1.05551 1.06261 1.07010 1.07938 1.08096 1.08569 1.09914 1.10823 1.11886 1.12521 1.12890 1.14846 1.15213 1.20325 1.24034 1.25876 1.26997 1.28332 1.29458 1.29892 1.31111 1.32299 1.33741 1.34622 1.35054 1.35564 1.38437 1.39183 1.40317 1.41582 1.44540 1.44880 1.45687 1.46385 1.47635 1.50981 1.51618 1.53522 1.55524 1.57363 1.58064 1.59477 1.60045 1.62069 1.63667 1.64434 1.67518 1.68364 1.71113 1.73264 1.73602 1.75178 1.76197 1.77823 1.78915 1.81661 1.82856 1.85728 2.02353 2.04350 2.04917 2.05570 2.06268 2.15203 2.22049 2.24963 2.26469 2.31065 2.34173 2.35083 2.35732 2.37696 2.38499 2.39096 2.43946 2.45726 2.52842 2.54975 2.55882 2.58338 2.60279 2.66703 2.68232 2.69066 2.70990 2.72123 2.72302 2.76049 2.77306 2.78548 2.80976 2.83159 2.84578 2.88891 3.06407 3.07900 3.08158 3.09121 3.09662 3.10003 3.11968 3.12345 3.12779 3.13672 3.13905 3.14941 3.15792 3.17015 3.17468 3.18368 3.20531 3.21240 3.29495 3.30590 3.31531 3.32624 3.32774 3.33582 3.35584 3.36296 3.40771 3.68179 3.68777 3.70816 3.71152 3.71616 3.73248 3.73673 3.76407 3.78064 3.90682 3.90961 3.91483 3.91741 3.92670 3.94063 3.95046 3.95597 3.96269 4.99926 5.00296 5.01837 5.02414 5.02661 5.02940 5.03633 5.05174 5.07014 5.36838 5.38672 5.39762 5.44428 5.44682 5.45825 5.48942 5.49347 5.55613 5.64772 5.66036 5.66241 5.66889 5.67177 5.68168 5.74312 5.75665 5.80074 49.87453 49.90711 49.91731 49.92159 49.92761 49.93108 49.93722 49.95166 49.97611 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 -0.759378 0.429838 0.319123 0.416832 0.364908 0.401946 -0.764246 0.374507 -0.768863 0.367329 0.378325 0.392902 -0.751378 0.393668 -0.769724 0.356097 -0.756853 0.354178 -0.758337 0.392500 0.365216 -0.768988 0.434928 0.346290 -0.750035 0.382714 0.376500 0.00000 1.7332 -1.7432 -0.0066 2.4582 -50.3344 -58.6865 -68.4326 -26.7153 -6.5238 16.5230 8.8167 0.4647 -9.2814 -26.7153 -6.5238 16.5230 5.0417 -34.7949 13.7232 10.5095 12.9522 -21.4644 11.9318 3.5664 2.7426 -15.3249 -997.2677 -845.4430 -764.0436 -234.4725 -65.3897 -169.3623 115.5842 -42.8565 135.2963 -321.9352 -287.6849 -197.7914 -26.6561 2.9653 -30.4856 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF192 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3307538 RMSD=2.699e-09 PG=C01 [X(H18O9)] 0 3.2370241078 -0.093127718 0.7574982879 0 2.7736103535 0.3106562977 -0.0185310663 0 3.7829550107 -0.7985425914 0.3890260727 0 -0.4442451329 1.9723931308 0.7454052897 0 -0.6988557401 -0.2407828229 -2.175255554 0 0.1083608823 -1.9900354412 0.8743195873 0 1.8458220218 1.0284900997 -1.2902707588 0 1.2781350005 0.3090358779 -1.6442398865 0 -0.9434420529 0.8601183685 1.9871345411 0 -1.6256671224 0.373231882 1.4770726446 0 1.2097276245 1.6294579805 -0.8519729872 0 -0.2137140981 0.2142877857 2.0838109193 0 0.0277451814 -0.8936005562 -2.1993825702 0 -0.122411294 -1.4544440608 -1.4115038037 0 -0.2086214383 2.4852540372 -0.0679001851 0 -0.2355279793 3.4177394706 0.1784435058 0 -0.4795596126 -2.3223163758 0.1580651594 0 -0.4615391043 -3.2853631769 0.2138733174 0 -1.8859210787 1.1353398823 -1.7936636566 0 -1.3484079203 1.7671579029 -1.2676817226 0 -2.4112491726 1.6635738353 -2.4064706321 0 1.0702743452 -1.0878169556 2.0520281034 0 1.905732498 -0.7652554771 1.6316551583 0 1.3288458139 -1.5277601971 2.8710868451 0 -2.6763998493 -0.583893576 0.2915898244 0 -2.5212444724 -0.0079723974 -0.4825198409 0 -2.0020937295 -1.2875625515 0.2114692311 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:3.237,-.0931,.7575;2.7736,.3107,-.0185;3.783,-.7985,.389;-.4442,1.9724,.7454;-.6989,-.2408,-2.1753;.1084,-1.99,.8743;1.8458,1.0285,-1.2903;1.2781,.309,-1.6442;-.9434,.8601,1.9871;-1.6257,.3732,1.4771;1.2097,1.6295,-.852;-.2137,.2143,2.0838;.0277,-.8936,-2.1994;-.1224,-1.4544,-1.4115;-.2086,2.4853,-.0679;-.2355,3.4177,.1784;-.4796,-2.3223,.1581;-.4615,-3.2854,.2139;-1.8859,1.1353,-1.7937;-1.3484,1.7672,-1.2677;-2.4112,1.6636,-2.4065;1.0703,-1.0878,2.052;1.9057,-.7653,1.6317;1.3288,-1.5278,2.8711;-2.6764,-.5839,.2916;-2.5212,-.008,-.4825;-2.0021,-1.2876,.2115; 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 CONF192 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 45 611.9191177742 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) -0.0261170821 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989957 0.000000 0.965102 1.554092 0.000000 4.221169 3.701292 5.066983 0.000000 4.910601 4.124750 5.193579 3.673314 0.000000 3.660661 3.632344 3.893303 4.002853 3.607131 0.000000 2.717872 1.730144 3.148106 3.206141 2.978194 4.100697 0.000000 3.125273 2.208931 3.411015 3.382862 2.119616 3.605169 0.982434 0.000000 4.460603 4.259235 5.257750 1.740185 4.312458 3.235432 4.306940 4.292549 0.000000 4.937717 4.646976 5.640044 2.118587 3.817787 2.992523 4.487626 4.263658 0.981149 0.000000 3.109281 2.208980 3.749235 2.324833 2.981873 4.158585 0.978715 1.541389 3.645347 3.878404 0.000000 3.709610 3.654208 4.457744 2.221578 4.310696 2.534885 4.035968 4.016585 0.979258 1.544994 3.556363 0.000000 4.436595 3.707576 4.561852 4.136239 0.977089 3.264401 2.797556 1.821536 4.641730 4.225513 3.094902 4.430741 0.000000 4.224164 3.666455 4.350172 4.061902 1.545503 2.359047 3.170742 2.263969 4.193094 3.734173 3.405601 3.874303 0.978696 0.000000 4.381987 3.691208 5.188910 0.989955 3.480309 4.584373 2.799480 3.071029 2.721065 2.975836 1.832722 3.128446 4.001968 4.163403 0.000000 4.971932 4.329859 5.828343 1.566536 4.374855 5.463198 3.492514 3.908630 3.211531 3.589979 2.519618 3.727332 4.930621 5.126295 0.964851 0.000000 4.375111 4.188896 4.532578 4.334829 3.134527 0.984419 4.328161 3.641677 3.699807 3.212370 4.414792 3.195862 2.802882 1.828744 4.820498 5.745277 0.000000 4.915818 4.842681 4.922467 5.284584 3.877335 1.561682 5.118173 4.404402 4.534501 4.041805 5.299493 3.975631 3.432744 2.471664 5.783026 6.707005 0.964831 0.000000 5.853386 5.053952 6.374966 3.037426 1.857000 4.567632 3.767058 3.273585 3.906206 3.368421 3.273221 4.321970 2.818391 3.156421 2.759323 3.438365 4.212183 5.059811 0.000000 5.346794 4.546736 5.971464 2.216337 2.297267 4.563644 3.278604 3.027647 3.403020 3.090886 2.595348 3.864122 3.137116 3.449996 1.803954 2.460528 4.417177 5.339430 0.982228 0.000000 6.708181 5.866465 7.228069 3.728109 2.571444 5.519138 4.446559 4.003414 4.701464 4.167017 3.940698 5.205019 3.539876 3.993842 3.315967 3.806920 5.118163 5.929549 0.964641 1.561154 0.000000 2.712935 3.023954 3.194979 3.655943 4.660173 1.768127 4.031277 3.956868 2.802448 3.119830 3.979479 1.828965 4.381675 3.681436 4.347011 5.051285 2.740998 3.248765 5.335809 5.002137 6.290419 0.000000 1.728654 2.152652 2.251488 3.715179 4.642362 2.303082 3.429105 3.504207 3.299394 3.713601 3.519586 2.378235 4.268508 3.721447 4.233768 4.918767 3.207105 3.736980 5.451762 5.040704 6.390775 0.989318 0.000000 3.188506 3.717124 3.565815 4.462449 5.588690 2.385448 4.911067 4.874891 3.412716 3.779708 4.882969 2.456425 5.273014 4.522400 5.206317 5.844276 3.355911 3.654508 6.259930 5.929045 7.212873 0.965021 1.565376 0.000000 5.952017 5.531637 6.463655 3.423896 3.180209 3.173594 5.054953 4.492561 2.821912 1.850810 4.616129 3.148646 3.689615 3.190806 3.954596 4.688680 2.804648 3.494222 2.815831 3.118066 3.521498 4.170210 4.777510 4.856612 0.000000 5.890887 5.324688 6.413075 3.121470 2.498130 3.561518 4.560481 3.985646 3.056507 2.188008 4.091189 3.458345 3.198328 2.951219 3.425830 4.170956 3.151986 3.933019 1.851998 2.267843 2.551030 4.526478 4.964004 5.327253 0.977243 0.000000 5.401220 5.041285 5.808395 3.652299 2.913869 2.320960 4.735586 4.093004 2.980984 2.121718 4.467182 2.993246 3.176107 2.488995 4.186733 5.026103 1.841651 2.522800 3.147143 3.456372 3.966135 3.587060 4.190565 4.269241 0.977884 1.545474 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:3.2259,.8112,-.0379;2.4234,1.3429,-.2689;3.7268,.7364,-.8594;-.5291,.7769,1.8902;-1.4019,.7133,-1.6773;.8775,-1.9131,-.7191;.9453,2.1849,-.5843;.4561,1.6306,-1.2314;-.2564,-.9229,2.1447;-.959,-1.2703,1.5545;.4131,2.1082,.2335;.5756,-1.1386,1.6756;-.6177,.5587,-2.2393;-.3268,-.3466,-2.008;-.7427,1.6974,1.5952;-.8746,2.2186,2.3964;.1464,-1.9951,-1.3733;.3934,-2.7108,-1.9714;-2.6185,.997,-.3033;-2.0711,1.3797,.4168;-3.4406,1.5013,-.3227;1.9979,-1.5244,.5923;2.515,-.7117,.3669;2.641,-2.191,.8629;-2.1501,-1.7308,.2149;-2.4345,-.8202,.0028;-1.4233,-1.9123,-.4137; 0.8059603 0.6515234 0.5822067 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= 1.49D-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 -688.337848074920 -688.354499138989 -0.016651064069 -688.354568057737 -0.000068918748 -688.354580364988 -0.000012307250 -688.354587080014 -0.000006715026 -688.354587135419 -0.000000055405 -688.354587146031 -0.000000010612 -688.354587146348 -0.000000000317 -688.354587146 8 6.859054885715e+02 -2.851469620658e+03 8.653066810906e+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. PT968.300S Sat Oct 1 09:14:58 2022 -19.12978 -19.12956 -19.12932 -19.12837 -19.12209 -19.11378 -19.11277 -19.11264 -19.11233 -1.02824 -1.02258 -1.01646 -1.01160 -1.00943 -1.00222 -0.99913 -0.99083 -0.98816 -0.54742 -0.54328 -0.53703 -0.53266 -0.52720 -0.52370 -0.52165 -0.51982 -0.51813 -0.44671 -0.42970 -0.42405 -0.40593 -0.39783 -0.39373 -0.38620 -0.38039 -0.36626 -0.33265 -0.33074 -0.32864 -0.32574 -0.32324 -0.31919 -0.31583 -0.31390 -0.31242 0.00361 0.03585 0.04609 0.05685 0.07044 0.08278 0.09082 0.10463 0.10599 0.11357 0.12378 0.13040 0.13922 0.14544 0.14828 0.15196 0.15473 0.16688 0.17115 0.17787 0.19057 0.19720 0.20060 0.20635 0.21347 0.21701 0.22333 0.23177 0.23650 0.23904 0.24423 0.25146 0.25544 0.26100 0.26431 0.26889 0.26973 0.27676 0.28419 0.28446 0.28988 0.29634 0.29879 0.30550 0.31554 0.34386 0.35439 0.38428 0.41680 0.43177 0.44182 0.45517 0.46020 0.47685 0.48632 0.49941 0.50722 0.50844 0.51560 0.52165 0.52616 0.53542 0.53887 0.55123 0.55664 0.56635 0.57050 0.57310 0.57675 0.59223 0.61904 0.61939 0.63451 0.63966 0.66324 0.66723 0.67869 0.68486 0.68734 0.69583 0.71208 0.72992 0.73447 0.74650 0.76866 0.78704 0.79364 0.80524 0.81889 0.83291 0.83721 0.83860 0.84649 0.85609 0.86233 0.86799 0.87249 0.88387 0.88823 0.89498 0.90555 0.91192 0.91390 0.91908 0.92714 0.93318 0.94169 0.94835 0.95161 0.95980 0.97075 0.97819 0.98693 0.99982 1.01071 1.02271 1.02721 1.02945 1.03399 1.04307 1.04738 1.05737 1.06972 1.07209 1.07648 1.08571 1.09394 1.10012 1.10411 1.11681 1.12009 1.13759 1.14233 1.14822 1.15659 1.16823 1.18557 1.19303 1.20093 1.21700 1.22511 1.23749 1.23969 1.25082 1.27576 1.28108 1.28756 1.29639 1.30526 1.31257 1.32374 1.33705 1.35034 1.36181 1.37231 1.37310 1.39664 1.40470 1.41199 1.43832 1.44701 1.46203 1.47360 1.49215 1.50197 1.51498 1.52130 1.53603 1.54445 1.55252 1.56381 1.57534 1.58610 1.59287 1.61567 1.62048 1.65008 1.67971 1.69449 1.71576 1.72813 1.75392 1.76359 1.78506 1.81235 1.84568 1.87717 1.90333 1.91178 1.97329 1.99637 2.03948 2.05107 2.06090 2.09806 2.10939 2.13680 2.15154 2.22242 2.23217 2.24805 2.26618 2.27298 2.30269 2.34408 2.35858 2.38599 2.69196 2.70719 2.72243 2.74267 2.74719 2.75535 2.77363 2.78826 2.80833 2.81098 2.83631 2.85510 2.86094 2.90545 2.94233 2.96157 3.01534 3.04482 3.08930 3.12488 3.13623 3.15467 3.17208 3.19390 3.20670 3.21653 3.22822 3.23477 3.25997 3.26880 3.28364 3.31834 3.32137 3.33623 3.34235 3.35485 3.37231 3.37831 3.39446 3.40283 3.41166 3.42180 3.43050 3.43579 3.44203 3.45018 3.46086 3.47038 3.47225 3.48044 3.49466 3.50070 3.50475 3.51404 3.52259 3.52364 3.54521 3.55056 3.58033 3.58920 3.60663 3.62067 3.64065 3.80464 3.82306 3.85004 3.85569 3.88454 3.89715 3.95374 3.98391 3.99500 4.01112 4.02263 4.02731 4.03959 4.06266 4.11559 4.11973 4.14895 4.15825 4.16729 4.17962 4.18998 4.20016 4.21035 4.22570 4.24797 4.27982 4.28957 4.29337 4.33143 4.34952 4.35187 4.38232 4.39737 4.41734 4.42141 4.43373 4.63916 4.64441 4.64819 4.65207 4.65828 4.68043 4.75681 4.76612 4.81833 4.82295 4.83111 4.85542 4.85701 4.88960 4.89544 4.90472 4.90998 4.93572 5.03061 5.04231 5.05123 5.05730 5.06744 5.15278 5.15540 5.16590 5.17996 5.18698 5.19409 5.20779 5.21613 5.23633 5.25837 5.26471 5.27116 5.28030 5.28402 5.29147 5.29794 5.31627 5.31918 5.33798 5.34793 5.36167 5.38158 5.39039 5.39272 5.39893 5.40367 5.41435 5.42656 5.43006 5.43737 5.44264 5.45899 5.46507 5.46754 5.47342 5.49068 5.51720 5.52613 5.54417 5.55031 5.56405 5.57587 5.58207 5.58421 5.59143 5.59806 5.61485 5.61862 5.62366 5.65207 5.67699 5.69021 5.69395 5.71525 5.73829 5.75211 5.77039 5.77846 5.79094 5.79543 5.83092 5.84459 5.87916 5.88807 5.93055 5.94708 5.96689 6.92657 6.95274 6.96936 6.98396 6.99008 6.99398 7.00233 7.01718 7.02296 7.03052 7.03752 7.05200 7.06284 7.08513 7.10533 7.12043 7.13338 7.18053 14.36389 14.37263 14.37690 14.38127 14.38444 14.38756 14.38953 14.39220 14.39814 14.39926 14.40478 14.40865 14.42321 14.42582 14.44331 14.44430 14.45226 14.45616 14.46158 14.46638 14.46827 14.47052 14.48184 14.48655 14.50061 14.51019 14.52173 14.66999 14.67248 14.67375 14.68056 14.68370 14.69007 14.69925 14.70923 14.72193 15.05510 15.05733 15.05922 15.06746 15.07395 15.08065 15.08253 15.08813 15.09166 50.01792 50.02311 50.02899 50.03155 50.04827 50.07041 50.08125 50.09053 50.10769 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 -0.831347 0.517610 0.297078 0.476881 0.390618 0.444715 -0.856805 0.428468 -0.854254 0.416897 0.407760 0.424594 -0.827074 0.421176 -0.771341 0.316994 -0.739210 0.309390 -0.720511 0.418597 0.323952 -0.765116 0.490677 0.298035 -0.828430 0.398742 0.411901 -0.00000 1.7125 -1.6726 0.0514 2.3944 -49.8559 -57.9923 -67.3978 -25.9073 -6.2938 15.9863 8.5595 0.4230 -8.9824 -25.9073 -6.2938 15.9863 4.9831 -33.8242 13.2900 10.0897 12.4176 -20.2422 11.7124 3.6996 2.7626 -14.7101 -988.1387 -837.8890 -751.0804 -228.0128 -61.8866 -163.5671 113.4888 -42.3890 130.8156 -318.7370 -286.7872 -195.8088 -27.3157 2.2787 -29.9183 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF192 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3545871 RMSD=6.921e-09 Dipole=0.328458,-0.6058686,0.6422022 Quadrupole=-9.5271172,16.1918677,-6.6647505,-12.1414711,11.3119554,-10.134173 PG=C01 [X(H18O9)] 0 3.2370241078 -0.093127718 0.7574982879 0 2.7736103535 0.3106562977 -0.0185310663 0 3.7829550107 -0.7985425914 0.3890260727 0 -0.4442451329 1.9723931308 0.7454052897 0 -0.6988557401 -0.2407828229 -2.175255554 0 0.1083608823 -1.9900354412 0.8743195873 0 1.8458220218 1.0284900997 -1.2902707588 0 1.2781350005 0.3090358779 -1.6442398865 0 -0.9434420529 0.8601183685 1.9871345411 0 -1.6256671224 0.373231882 1.4770726446 0 1.2097276245 1.6294579805 -0.8519729872 0 -0.2137140981 0.2142877857 2.0838109193 0 0.0277451814 -0.8936005562 -2.1993825702 0 -0.122411294 -1.4544440608 -1.4115038037 0 -0.2086214383 2.4852540372 -0.0679001851 0 -0.2355279793 3.4177394706 0.1784435058 0 -0.4795596126 -2.3223163758 0.1580651594 0 -0.4615391043 -3.2853631769 0.2138733174 0 -1.8859210787 1.1353398823 -1.7936636566 0 -1.3484079203 1.7671579029 -1.2676817226 0 -2.4112491726 1.6635738353 -2.4064706321 0 1.0702743452 -1.0878169556 2.0520281034 0 1.905732498 -0.7652554771 1.6316551583 0 1.3288458139 -1.5277601971 2.8710868451 0 -2.6763998493 -0.583893576 0.2915898244 0 -2.5212444724 -0.0079723974 -0.4825198409 0 -2.0020937295 -1.2875625515 0.2114692311