Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF185 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2727,-2.3736,-1.0485;2.1749,-2.6905,-1.9507;1.8909,-1.4695,-1.061;-3.1327,1.8041,.5606;-1.4718,-1.2547,.4304;.1835,-.0377,-1.1611;-.2537,2.8548,1.0913;.0321,2.0001,1.4585;-1.6056,-.2383,-1.124;-2.1181,-.5049,-1.893;.3051,2.9625,.2961;-1.9868,.6231,-.8201;-1.1943,-1.6654,1.2697;-.6306,-2.42,.9897;-2.5302,2.0698,-.1414;-1.7253,2.393,.3303;1.1251,.1122,-.9325;1.0971,.176,.0457;.609,.2455,1.7926;-.0575,-.4832,1.7084;1.2713,-.0654,2.4173;.4057,-3.718,.4038;1.0939,-3.2486,-.1196;.8755,-4.0613,1.1689;1.2702,2.8711,-1.2637;.6049,3.0889,-1.9233;1.281,1.893,-1.2473; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211529/Gau-34882.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211529/" 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 CONF185 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 5 5 6 6 7 7 7 8 9 9 11 12 13 13 14 15 17 17 18 19 19 22 22 25 25 2 3 23 17 15 9 13 9 17 8 11 16 19 10 12 25 15 14 20 22 16 18 27 19 20 21 23 24 26 27 0.9613 0.9815 1.7373 1.7621 0.9626 1.862 0.9748 1.8007 0.9805 0.9732 0.9779 1.7198 1.877 0.9618 0.9898 1.8365 1.6878 0.9826 1.6977 1.7612 0.9873 0.9807 1.8151 1.8151 0.9912 0.962 0.9838 0.9612 0.9618 0.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 8 8 11 5 5 5 6 6 10 5 5 14 4 4 12 3 3 3 6 6 18 8 8 8 18 18 20 14 14 23 11 11 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 23 23 11 16 16 6 10 12 10 12 12 14 20 20 12 16 16 6 18 27 18 27 27 18 20 21 20 21 21 23 24 24 26 27 27 104.6015 105.4671 101.9315 103.6335 100.5138 99.1331 90.3783 123.6734 104.2602 122.9434 106.9785 106.3533 103.9751 96.8736 102.964 104.9596 104.6064 102.1332 105.2565 98.2485 146.1718 102.4238 101.0733 96.41 86.9712 117.7379 128.9947 94.0649 115.3102 106.292 103.7068 106.6172 104.5932 101.9844 92.3648 104.22 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 9 9 7 7 9 13 7 17 13 1 17 1 9 9 7 7 9 13 7 17 13 1 17 3 5 6 8 11 12 14 16 18 20 23 27 3 5 6 8 11 12 14 16 18 20 23 27 17 13 17 19 25 15 22 15 19 19 22 25 17 13 17 19 25 15 22 15 19 19 22 25 13 1 7 4 5 19 6 1 4 1 4 4 13 1 7 4 5 19 6 1 4 1 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.6503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.5046 169.0118 177.3141 170.2372 173.5169 176.6755 175.4985 167.5184 174.2007 178.0731 171.4369 177.8789 168.5564 169.9146 167.7785 179.7496 181.1465 180.5281 180.7396 173.3119 171.5914 179.7285 173.6822 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 2 23 23 23 2 2 3 3 8 8 11 11 11 11 11 16 16 16 8 8 16 16 6 6 10 10 12 12 5 5 6 6 10 10 5 5 5 10 10 10 12 12 12 5 5 5 14 14 14 5 5 20 20 3 3 3 6 6 6 27 27 27 3 3 6 6 18 18 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 15 15 15 15 19 19 19 19 19 19 25 25 25 25 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 6 18 27 6 18 27 14 24 14 24 4 12 4 12 18 20 21 18 20 21 26 27 26 27 14 20 14 20 14 20 4 16 4 16 4 16 3 18 27 3 18 27 3 18 27 8 18 21 8 18 21 23 24 23 24 8 20 21 8 20 21 8 20 21 11 26 11 26 11 26 61.4091 166.106 -80.7992 -47.8271 56.8698 169.9647 -117.6909 130.8836 -8.8984 -120.3239 66.4545 -42.1222 171.843 63.2664 -21.4055 -112.4641 96.5694 78.8067 -12.2519 -163.2183 130.537 26.1815 28.9154 -75.4401 -60.78 42.0637 68.7692 171.613 -167.2757 -64.4319 -36.8885 71.1585 -130.201 -22.1539 95.5104 -156.4425 62.2474 -37.3825 -134.5041 -69.0098 -168.6397 94.2387 166.0993 66.4694 -30.6521 43.093 -42.6364 -159.0767 148.2242 62.4948 -53.9454 57.9802 167.956 -41.9107 68.0652 174.7001 -67.5111 41.5275 -79.0234 38.7654 147.804 22.6532 140.442 -110.5194 -142.0722 116.7384 73.1075 -28.0819 -30.1115 -131.301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 596.4026016691 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.62D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 30 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00052 0.00157 0.00260 0.00353 0.00375 0.00396 0.00442 0.00464 0.00557 0.00688 0.00788 0.00912 0.01044 0.01358 0.01443 0.01587 0.01705 0.01804 0.02675 0.03115 0.03471 0.03542 0.03716 0.03973 0.04169 0.04273 0.04358 0.04456 0.04514 0.04553 0.04963 0.04978 0.05070 0.05388 0.05508 0.05758 0.05819 0.06076 0.06252 0.06317 0.06362 0.06588 0.06727 0.06772 0.07125 0.07313 0.07342 0.07510 0.07813 0.07934 0.08150 0.08355 0.09512 0.09722 0.10290 0.11677 0.40964 0.44355 0.45136 0.46733 0.47501 0.48618 0.48819 0.49103 0.50464 0.50633 0.50840 0.52612 0.54928 0.55085 0.55112 0.55200 0.55450 0.59053 -5.86903803e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 1.82384 1.86077 3.34811 3.36659 1.82373 3.47264 1.84993 3.42429 1.85532 1.84840 1.85141 3.32759 3.46709 1.82327 1.86712 3.50786 3.29194 1.85591 3.31006 3.40858 1.86677 1.85339 3.42281 3.48219 1.86905 1.82316 1.86123 1.82351 1.82392 1.85733 1.83642 1.93689 1.82424 1.81491 1.79621 1.72996 1.52044 2.14120 1.85695 2.18028 1.86578 1.85961 1.82524 1.70280 1.80662 1.92469 1.84081 1.78410 1.79211 1.75392 2.53950 1.79850 1.77328 1.70107 1.47007 2.05496 2.21767 1.62147 2.12883 1.86246 1.79442 1.94573 1.83780 1.89011 1.58795 1.83301 3.04983 3.07224 2.98899 3.09995 2.96289 2.99621 3.07773 3.04019 2.92163 3.03499 3.05531 3.01778 3.08522 2.97768 2.99067 2.98606 3.16691 3.10914 3.13758 3.22444 3.01378 2.95205 3.12735 2.98032 1.13192 2.97260 -1.24599 -0.90706 0.93363 2.99822 -2.01850 2.23266 -0.06159 -2.09362 1.35738 -0.65566 -3.07615 1.19399 -0.39386 -1.94566 1.78234 1.37279 -0.17902 -2.73421 2.34137 0.50865 0.52339 -1.30932 -1.11046 0.71021 1.15229 2.97297 -2.96003 -1.13936 -0.82358 1.10629 -2.39379 -0.46392 1.51457 -2.83875 1.13094 -0.65485 -2.37935 -1.09992 -2.88571 1.67297 2.97013 1.18434 -0.54016 0.72807 -0.70101 -2.85144 2.57572 1.14663 -1.00379 0.92197 2.87647 -0.83774 1.11676 3.09965 -1.12253 0.80177 -1.36976 0.69125 2.61555 0.41723 2.47823 -1.88065 -2.60398 1.80791 1.25031 -0.62098 -0.56626 -2.43756 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00013 0.00013 -0.00000 -0.00002 -0.00000 0.00005 -0.00001 0.00000 -0.00001 -0.00005 -0.00004 -0.00000 -0.00001 0.00009 0.00008 -0.00002 -0.00006 0.00011 0.00000 0.00001 -0.00001 0.00006 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00003 0.00004 -0.00002 -0.00003 -0.00013 0.00018 0.00003 0.00002 -0.00007 -0.00004 0.00004 0.00001 -0.00001 0.00004 0.00008 -0.00006 0.00002 -0.00013 -0.00003 -0.00001 -0.00001 -0.00001 0.00010 -0.00005 -0.00012 0.00012 0.00015 -0.00012 -0.00023 0.00001 0.00008 0.00001 0.00001 0.00009 0.00010 0.00001 0.00012 0.00004 -0.00008 -0.00010 -0.00033 0.00006 -0.00008 0.00022 0.00007 0.00012 -0.00016 0.00002 -0.00021 -0.00012 -0.00008 0.00034 0.00013 -0.00010 0.00002 0.00003 0.00005 0.00004 0.00002 0.00004 0.00021 0.00019 -0.00006 0.00011 0.00009 -0.00016 -0.00029 -0.00031 -0.00034 -0.00036 0.00007 0.00015 0.00008 0.00016 -0.00017 -0.00001 -0.00045 0.00002 0.00019 -0.00025 0.00007 0.00006 0.00022 0.00021 -0.00004 0.00005 -0.00004 0.00004 -0.00009 -0.00001 0.00014 0.00009 0.00010 0.00006 0.00015 0.00011 -0.00012 -0.00008 -0.00002 -0.00016 -0.00011 -0.00005 -0.00019 -0.00015 -0.00009 -0.00015 0.00002 0.00031 -0.00012 0.00005 0.00033 0.00022 0.00027 0.00018 0.00023 -0.00008 0.00007 -0.00005 -0.00010 0.00005 -0.00008 0.00000 0.00015 0.00003 0.00011 -0.00002 -0.00002 -0.00015 -0.00001 -0.00014 -0.00001 -0.00002 -0.00000 0.00008 -0.00001 -0.00017 -0.00001 -0.00018 0.00002 -0.00001 -0.00004 0.00008 -0.00017 -0.00001 -0.00001 0.00001 0.00007 -0.00002 -0.00003 0.00006 -0.00004 -0.00002 0.00012 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00010 0.00005 0.00004 0.00008 -0.00005 0.00002 0.00023 -0.00005 -0.00008 -0.00004 -0.00000 -0.00001 0.00004 0.00006 -0.00001 -0.00008 -0.00017 0.00005 0.00008 -0.00003 0.00007 -0.00002 -0.00000 -0.00003 -0.00001 0.00008 -0.00001 0.00001 0.00003 0.00002 -0.00000 0.00004 0.00008 -0.00004 0.00018 0.00006 -0.00001 0.00003 -0.00019 0.00002 -0.00004 -0.00006 -0.00013 -0.00009 -0.00004 -0.00004 0.00003 -0.00007 0.00024 0.00002 -0.00020 0.00027 0.00015 -0.00007 -0.00016 0.00007 0.00006 -0.00009 0.00007 0.00003 0.00019 0.00013 0.00010 0.00026 0.00010 0.00008 0.00001 -0.00001 -0.00004 -0.00004 0.00005 0.00005 -0.00005 -0.00014 -0.00008 0.00006 -0.00003 0.00004 -0.00010 -0.00007 -0.00013 -0.00011 0.00006 0.00009 -0.00003 0.00000 0.00015 0.00019 0.00007 0.00002 0.00008 0.00004 0.00015 0.00010 -0.00005 -0.00011 -0.00010 -0.00007 -0.00014 -0.00013 0.00020 0.00014 0.00015 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00009 0.00006 0.00009 -0.00012 -0.00016 -0.00013 -0.00007 -0.00011 -0.00007 -0.00005 -0.00009 0.00002 -0.00002 0.00005 0.00001 -0.00001 -0.00003 0.00013 0.00021 -0.00002 -0.00020 -0.00001 -0.00014 0.00001 -0.00000 -0.00005 0.00003 -0.00022 -0.00001 -0.00002 0.00010 0.00014 -0.00004 -0.00009 0.00016 -0.00003 -0.00001 0.00010 0.00010 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00005 0.00001 -0.00012 0.00003 -0.00009 0.00026 -0.00002 0.00005 0.00016 -0.00009 -0.00003 -0.00003 -0.00001 0.00002 0.00012 0.00000 0.00001 -0.00021 -0.00020 0.00004 0.00007 -0.00004 0.00018 -0.00007 -0.00013 0.00009 0.00014 -0.00005 -0.00024 0.00003 0.00011 0.00002 0.00000 0.00012 0.00018 -0.00002 0.00030 0.00010 -0.00010 -0.00007 -0.00052 0.00008 -0.00012 0.00017 -0.00006 0.00004 -0.00020 -0.00002 -0.00017 -0.00019 0.00017 0.00036 -0.00007 0.00017 0.00017 -0.00003 -0.00012 0.00011 0.00007 -0.00005 0.00027 0.00022 0.00013 0.00024 0.00019 0.00010 -0.00020 -0.00023 -0.00033 -0.00037 0.00004 0.00011 0.00014 0.00021 -0.00022 -0.00015 -0.00053 0.00009 0.00016 -0.00022 -0.00002 -0.00001 0.00009 0.00010 0.00002 0.00014 -0.00007 0.00005 0.00006 0.00018 0.00020 0.00012 0.00018 0.00009 0.00030 0.00021 -0.00016 -0.00019 -0.00012 -0.00023 -0.00025 -0.00018 0.00002 -0.00001 0.00006 -0.00013 0.00002 0.00030 -0.00011 0.00004 0.00032 0.00019 0.00028 0.00015 0.00024 0.00002 0.00013 0.00004 -0.00023 -0.00011 -0.00021 -0.00007 0.00005 -0.00005 0.00006 -0.00012 0.00000 -0.00018 0.00005 -0.00013 1.82383 1.86074 3.34823 3.36679 1.82372 3.47245 1.84992 3.42415 1.85533 1.84839 1.85136 3.32762 3.46688 1.82326 1.86710 3.50797 3.29209 1.85587 3.30997 3.40874 1.86674 1.85337 3.42291 3.48229 1.86904 1.82314 1.86119 1.82349 1.82391 1.85730 1.83637 1.93690 1.82412 1.81494 1.79612 1.73022 1.52042 2.14125 1.85711 2.18019 1.86575 1.85958 1.82523 1.70282 1.80674 1.92469 1.84082 1.78389 1.79191 1.75396 2.53957 1.79846 1.77345 1.70100 1.46994 2.05506 2.21781 1.62143 2.12858 1.86249 1.79453 1.94576 1.83780 1.89023 1.58813 1.83299 3.05012 3.07234 2.98889 3.09989 2.96237 2.99628 3.07760 3.04036 2.92157 3.03502 3.05511 3.01776 3.08505 2.97749 2.99083 2.98643 3.16684 3.10931 3.13775 3.22440 3.01367 2.95216 3.12743 2.98027 1.13219 2.97282 -1.24586 -0.90681 0.93382 2.99832 -2.01869 2.23243 -0.06192 -2.09399 1.35742 -0.65556 -3.07602 1.19419 -0.39407 -1.94581 1.78181 1.37288 -0.17886 -2.73443 2.34135 0.50865 0.52348 -1.30922 -1.11044 0.71035 1.15222 2.97301 -2.95997 -1.13918 -0.82338 1.10640 -2.39361 -0.46383 1.51486 -2.83854 1.13078 -0.65504 -2.37947 -1.10015 -2.88596 1.67279 2.97015 1.18433 -0.54010 0.72795 -0.70099 -2.85114 2.57561 1.14667 -1.00348 0.92216 2.87675 -0.83759 1.11700 3.09967 -1.12240 0.80181 -1.36998 0.69114 2.61534 0.41716 2.47828 -1.88070 -2.60392 1.80779 1.25031 -0.62116 -0.56621 -2.43769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.000703 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.889718e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 5 5 6 6 7 7 7 8 9 9 11 12 13 13 14 15 17 17 18 19 19 22 22 25 25 2 3 23 17 15 9 13 9 17 8 11 16 19 10 12 25 15 14 20 22 16 18 27 19 20 21 23 24 26 27 0.9651 0.9847 1.7717 1.7815 0.9651 1.8376 0.9789 1.8121 0.9818 0.9781 0.9797 1.7609 1.8347 0.9648 0.988 1.8563 1.742 0.9821 1.7516 1.8037 0.9879 0.9808 1.8113 1.8427 0.9891 0.9648 0.9849 0.965 0.9652 0.9829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 8 8 11 5 5 5 6 6 10 5 5 14 4 4 12 3 3 3 6 6 18 8 8 8 18 18 20 14 14 23 11 11 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 23 23 11 16 16 6 10 12 10 12 12 14 20 20 12 16 16 6 18 27 18 27 27 18 20 21 20 21 21 23 24 24 26 27 27 105.2189 110.9756 104.5212 103.9866 102.9151 99.1193 87.1149 122.682 106.3954 124.9211 106.9013 106.5478 104.5787 97.5632 103.5115 110.2766 105.4705 102.2216 102.6804 100.492 145.5024 103.0466 101.6012 97.4642 84.2285 117.7408 127.0631 92.9036 121.9728 106.7111 102.8128 111.4823 105.2981 108.2951 90.9829 105.0239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 9 9 7 7 9 13 7 17 13 1 17 1 9 9 7 7 9 13 7 17 13 1 3 5 6 8 11 12 14 16 18 20 23 27 3 5 6 8 11 12 14 16 18 20 23 17 13 17 19 25 15 22 15 19 19 22 25 17 13 17 19 25 15 22 15 19 19 22 13 1 7 4 5 19 6 1 4 1 4 4 13 1 7 4 5 19 6 1 4 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.7422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.0265 171.2564 177.6141 169.7613 171.6699 176.3407 174.1903 167.3973 173.8919 175.0563 172.9058 176.7701 170.6087 171.3527 171.0889 181.4507 178.1406 179.7699 184.7466 172.6771 169.14 179.1841 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2 2 2 23 23 23 2 2 3 3 8 8 11 11 11 11 11 16 16 16 8 8 16 16 6 6 10 10 12 12 5 5 6 6 10 10 5 5 5 10 10 10 12 12 12 5 5 5 14 14 14 5 5 20 20 3 3 3 6 6 6 27 27 27 3 3 6 6 18 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 15 15 15 15 19 19 19 19 19 19 25 25 25 25 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 19 19 19 19 19 19 19 19 19 25 25 25 25 25 6 18 27 6 18 27 14 24 14 24 4 12 4 12 18 20 21 18 20 21 26 27 26 27 14 20 14 20 14 20 4 16 4 16 4 16 3 18 27 3 18 27 3 18 27 8 18 21 8 18 21 23 24 23 24 8 20 21 8 20 21 8 20 21 11 26 11 26 11 64.8541 170.3176 -71.3901 -51.9705 53.4931 171.7854 -115.6513 127.9219 -3.529 -119.9558 77.7721 -37.5668 -176.2506 68.4104 -22.5662 -111.4783 102.1203 78.6549 -10.2571 -156.6585 134.1507 29.1438 29.9883 -75.0187 -63.6246 40.6923 66.0216 170.3385 -169.5975 -65.2806 -47.1877 63.3857 -137.1543 -26.5809 86.7782 -162.6484 64.7983 -37.52 -136.3268 -63.021 -165.3392 95.854 170.176 67.8578 -30.9491 41.7155 -40.1651 -163.3753 147.5776 65.697 -57.5132 52.8251 164.8097 -47.999 63.9856 177.5969 -64.3162 45.938 -78.4813 39.6056 149.8598 23.9054 141.9923 -107.7535 -149.1972 103.5855 71.6376 -35.5798 -32.4442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0252517440 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2727,-2.3736,-1.0485;2.1748,-2.6905,-1.9507;1.8909,-1.4695,-1.061;-3.1327,1.8041,.5606;-1.4718,-1.2547,.4304;.1835,-.0377,-1.1611;-.2538,2.8548,1.0913;.0321,2.0001,1.4585;-1.6056,-.2383,-1.124;-2.1181,-.5049,-1.893;.3051,2.9624,.2961;-1.9868,.6231,-.8201;-1.1943,-1.6654,1.2697;-.6306,-2.42,.9897;-2.5302,2.0698,-.1414;-1.7253,2.393,.3303;1.1251,.1122,-.9325;1.0971,.176,.0457;.6091,.2455,1.7926;-.0575,-.4832,1.7084;1.2713,-.0654,2.4174;.4057,-3.718,.4038;1.0939,-3.2486,-.1196;.8755,-4.0613,1.1689;1.2702,2.8711,-1.2637;.6049,3.0889,-1.9233;1.281,1.893,-1.2473; 0.000000 0.961287 0.000000 0.981482 1.537230 0.000000 7.018647 7.394497 6.211498 0.000000 4.178596 4.585772 3.684813 3.483053 0.000000 3.135959 3.409768 2.230574 4.165761 2.598781 0.000000 6.188492 6.775087 5.284987 3.110278 4.336795 3.691973 0.000000 5.516743 6.181890 4.673434 3.295538 3.729887 3.322317 0.973176 0.000000 4.427949 4.581312 3.707456 3.056414 1.861994 1.800657 4.037606 3.789725 0.000000 4.846081 4.817594 4.206476 3.518748 2.525468 2.459885 4.865102 4.704364 0.961797 0.000000 5.844039 6.363956 4.898848 3.637328 4.578134 3.337519 0.977860 1.533591 3.989035 4.763040 0.000000 5.213084 5.438547 4.412895 2.148060 2.314037 2.294136 3.411315 3.341255 0.989828 1.562342 3.459943 0.000000 4.230338 4.772108 3.871511 4.037094 0.974829 3.233665 4.620449 3.869818 2.817086 3.493325 4.961172 3.198862 0.000000 3.547648 4.073055 3.386231 4.928283 1.542243 3.311215 5.289228 4.494043 3.190337 3.766987 5.507064 3.791446 0.982628 0.000000 6.605662 6.933358 5.737444 0.962584 3.535444 3.584013 2.705139 3.021576 2.673552 3.141217 3.004476 1.687840 4.210495 5.004666 0.000000 6.372221 6.801139 5.470921 1.542924 3.657779 3.431550 1.719838 2.125023 3.008803 3.673549 2.109014 2.126978 4.199413 4.979763 0.987287 0.000000 2.740411 3.161330 1.762069 4.818771 3.235652 0.980477 3.676739 3.236599 2.759722 3.438212 3.210239 3.155540 3.659113 3.631736 4.221226 3.862754 0.000000 3.013251 3.655681 2.136003 4.561512 2.965474 1.528679 3.177093 2.541175 2.974003 3.815734 2.907641 3.234220 3.184245 3.258140 4.096211 3.600271 0.980706 0.000000 4.207057 5.008434 3.567535 4.236479 2.904507 2.997618 2.836277 1.876956 3.693993 4.645887 3.116668 3.702314 2.679002 3.047410 4.113805 3.492722 2.776736 1.815113 0.000000 4.074787 4.821262 3.526802 4.000755 2.056349 2.913850 3.400234 2.497460 3.237146 4.149277 3.741493 3.367366 1.697689 2.143872 4.006744 3.599047 2.954213 2.128901 0.991217 0.000000 4.282860 5.175710 3.801886 5.132008 3.589865 3.740254 3.551237 2.592477 4.565949 5.500949 3.821098 4.644361 3.155353 3.346665 5.055447 4.402126 3.357752 2.390233 0.962034 1.563023 0.000000 2.720758 3.119224 3.067092 6.560410 3.097406 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6.607357 7.794909 0.961805 0.000000 4.384884 4.722559 3.422504 4.770454 4.505597 2.222547 2.957921 2.982052 3.590303 4.209596 2.116149 3.531835 5.012484 5.221202 3.972291 3.431669 1.815142 2.157313 3.522335 4.021738 4.155125 5.914078 5.267206 6.438673 0.978241 1.531101 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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0.5028339 0.4374062 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.63D-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 1.20558335e+00 -3.06760470e-01 -1.10040083e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001585565 -0.001573421 0.002374925 0.000480355 -0.001781981 -0.003995676 -0.001382743 0.003497731 0.000034217 -0.002603222 -0.000450287 0.001774355 -0.000787137 0.001676158 -0.002938669 -0.001654044 -0.000366250 -0.000442527 -0.001142018 0.002183461 0.001340091 0.001386376 -0.003433549 0.001444366 0.002052800 -0.001442098 0.001032114 -0.001581310 -0.001086983 -0.002397294 0.001662447 0.000801901 -0.001956126 -0.000631866 0.000424874 -0.000022165 -0.001818402 -0.000322820 0.002181416 0.000551913 -0.001497439 -0.000268530 -0.001110785 0.001057282 -0.002043704 0.001413666 0.000864328 0.001061139 0.001982261 0.000665638 -0.000822167 -0.000063032 0.000612405 0.001841047 -0.000660592 0.002690622 -0.000953096 0.000102258 -0.000478495 0.000255789 0.001952377 -0.000445066 0.002115156 -0.002963021 -0.000429373 -0.000681743 0.001760017 0.000825535 -0.001459843 0.001511352 -0.002247700 0.003320217 0.001815185 0.002623745 0.001791238 -0.001999989 0.001827805 -0.002899721 0.000141588 -0.004196024 0.000315191 0.004196024 0.001741341 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.325639873476 -688.325643651115 -0.000003777639 -688.325643679238 -0.000000028123 -688.325643685036 -0.000000005798 -688.325643687037 -0.000000002001 -688.325643687035 0.000000000002 -688.325643687 6 6.859580130335e+02 -2.809748651672e+03 8.441845898072e+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) PT9611.700S Sat Oct 1 19:35:38 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 -0.743375 0.316276 0.426577 0.310943 0.365148 0.407141 -0.760893 0.380271 -0.794851 0.347419 0.384309 0.441935 -0.762671 0.416793 -0.739993 0.424027 -0.766801 0.382700 -0.772603 0.408652 0.340226 -0.737825 0.420355 0.311521 -0.704434 0.305051 0.394102 -0.00000 -19.12876 -19.12778 -19.12368 -19.12346 -19.12282 -19.12269 -19.12187 -19.11427 -19.11233 -1.02902 -1.01904 -1.01648 -1.01467 -1.01146 -1.00697 -0.99811 -0.99455 -0.99210 -0.54247 -0.54012 -0.53391 -0.53178 -0.53023 -0.52885 -0.52543 -0.52126 -0.51991 -0.44259 -0.42776 -0.42412 -0.40512 -0.39987 -0.39238 -0.38924 -0.38337 -0.37025 -0.33024 -0.32966 -0.32507 -0.32371 -0.32266 -0.32238 -0.31928 -0.31535 -0.31385 0.00408 0.03392 0.04903 0.05168 0.06907 0.07124 0.09684 0.10168 0.10859 0.11759 0.12327 0.12576 0.13427 0.14162 0.15139 0.15501 0.16040 0.16269 0.17195 0.17392 0.17545 0.18248 0.19489 0.20206 0.20495 0.21293 0.22036 0.22597 0.23423 0.23734 0.23792 0.24289 0.25612 0.26358 0.26559 0.26993 0.27469 0.28199 0.28315 0.28523 0.28978 0.29340 0.29936 0.31251 0.33198 0.35394 0.36846 0.38566 0.39319 0.42868 0.43603 0.46277 0.48006 0.49364 0.50460 0.51522 0.52837 0.54113 0.54464 0.55667 0.56772 0.57937 0.58519 0.59171 0.59302 0.59504 0.62790 0.63925 0.65123 0.66278 0.67232 0.68157 0.92230 0.93941 0.95310 0.96355 0.97586 0.98367 0.99573 1.00285 1.01384 1.02254 1.03244 1.03841 1.04068 1.04722 1.05859 1.06496 1.07104 1.07519 1.08442 1.09121 1.09424 1.10073 1.11303 1.12195 1.12929 1.14357 1.20685 1.21911 1.24604 1.25386 1.26130 1.27135 1.28174 1.29318 1.30002 1.31582 1.31687 1.32985 1.34187 1.35546 1.36928 1.39078 1.39879 1.40230 1.41853 1.42530 1.43949 1.45336 1.46378 1.47180 1.49003 1.51855 1.54537 1.58077 1.58758 1.59426 1.61367 1.62264 1.63205 1.64449 1.66845 1.67079 1.70245 1.70797 1.71685 1.73858 1.75682 1.77055 1.77722 1.80868 1.84100 1.86168 2.02068 2.02431 2.03286 2.04079 2.04635 2.06692 2.19017 2.20948 2.28142 2.29347 2.30288 2.32340 2.34991 2.36078 2.39257 2.41869 2.44067 2.54071 2.54728 2.56183 2.57781 2.58496 2.59021 2.59977 2.68457 2.70681 2.71979 2.72622 2.73135 2.74283 2.76299 2.77525 2.80285 2.80975 2.84040 2.86324 3.06776 3.06945 3.07219 3.08976 3.09118 3.09656 3.11215 3.11390 3.12255 3.12782 3.14670 3.14732 3.15955 3.16270 3.17354 3.17906 3.18476 3.19339 3.29434 3.30630 3.31008 3.31725 3.32590 3.32611 3.34717 3.36034 3.38816 3.68637 3.69239 3.70264 3.72239 3.72433 3.72866 3.75017 3.75288 3.76390 3.89297 3.90178 3.91203 3.92255 3.92767 3.92917 3.94328 3.95360 3.95689 4.99366 4.99860 5.00751 5.02332 5.02500 5.02685 5.03687 5.04943 5.22619 5.35510 5.37731 5.39568 5.40652 5.41794 5.44385 5.46829 5.47885 5.49374 5.65367 5.65868 5.66686 5.67480 5.67978 5.68154 5.69579 5.74211 5.75201 49.87324 49.87752 49.87976 49.89653 49.91348 49.93029 49.94300 49.94785 49.97950 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 -0.744238 0.319082 0.420308 0.318864 0.382145 0.407224 -0.757137 0.389149 -0.783030 0.350544 0.376621 0.430687 -0.779951 0.416069 -0.742235 0.412608 -0.750902 0.370696 -0.767143 0.400826 0.347937 -0.736551 0.413829 0.315049 -0.710458 0.309183 0.390825 -0.00000 1.10387036e+00 -2.64923350e-01 -1.16954303e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8058 -0.6734 -2.9727 4.1428 -75.1599 -71.5008 -45.2305 9.7806 10.8263 -2.9478 -11.1962 -7.5370 18.7332 9.7806 10.8263 -2.9478 53.3592 -32.0504 -10.2146 -20.1118 3.3688 -6.7029 35.2039 6.0443 -25.7710 -3.7213 -2047.2395 -922.1435 -321.7795 35.1522 173.8327 144.7116 -4.5563 37.8534 16.5453 -488.3251 -384.0802 -185.9028 -105.1738 -4.0586 -4.5732 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3256437 6.934E-9 1.426E-5 0.9109821,-13.1384707,12.2274887,-7.3430882,7.1113887,-1.9571587 C01[X(H18O9)] -0.4205869 -1.2771871 -0.9211106 0.000015657 0.000009726 -0.000009013 0.000010113 0.000010173 0.000008507 -0.000003574 -0.000015782 0.000009981 0.000007078 -0.000000058 -0.000011984 0.000006978 -0.000006235 -0.000019201 -0.000013495 -0.000019792 0.000008406 0.000020369 -0.000021419 -0.000025407 -0.000013071 -0.000003361 0.000014064 0.000004309 -0.000013876 0.000018033 0.000014359 0.000017104 -0.000007230 -0.000014398 0.000011038 0.000042348 0.000012843 0.000010744 -0.000030618 0.000005538 -0.000011614 -0.000021948 -0.000013060 0.000004792 -0.000004511 -0.000001276 0.000011094 0.000012053 -0.000023401 -0.000013649 -0.000011844 0.000013851 0.000021123 0.000015816 0.000006299 0.000003381 -0.000007697 -0.000012664 -0.000011845 0.000011982 -0.000020119 0.000000520 0.000002063 -0.000016392 -0.000005901 -0.000009897 0.000012669 0.000001441 -0.000009350 -0.000009636 0.000001008 -0.000002860 -0.000009933 -0.000001621 -0.000021430 -0.000004908 -0.000009621 0.000023045 0.000014963 -0.000001506 0.000020559 0.000010899 0.000034138 0.000006131 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2032,-2.3852,-1.1413;2.1327,-2.6633,-2.0628;1.8335,-1.4728,-1.1177;-3.2701,1.9933,.4392;-1.414,-1.2608,.4026;.1629,-.0186,-1.1125;-.2488,2.8142,1.114;.0597,1.9549,1.4649;-1.6323,-.2648,-1.1262;-2.1411,-.5779,-1.8838;.3001,2.9543,.3146;-2.0416,.5898,-.8462;-1.1704,-1.6788,1.2536;-.6141,-2.4478,1.001;-2.5567,2.1224,-.1979;-1.7728,2.3976,.3365;1.108,.1394,-.8984;1.1057,.2026,.0803;.6441,.262,1.8633;-.0021,-.4814,1.7725;1.262,.0089,2.5597;.4575,-3.7931,.4575;1.1179,-3.3311,-.1086;.9642,-4.16,1.1921;1.2986,2.8917,-1.249;.7302,3.1581,-1.9822;1.2696,1.9092,-1.2482; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF185 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2032,-2.3852,-1.1413;2.1327,-2.6633,-2.0628;1.8335,-1.4728,-1.1177;-3.2701,1.9933,.4392;-1.414,-1.2608,.4026;.1629,-.0186,-1.1125;-.2488,2.8142,1.114;.0597,1.9549,1.4649;-1.6323,-.2648,-1.1262;-2.1411,-.5779,-1.8838;.3001,2.9543,.3146;-2.0416,.5898,-.8462;-1.1704,-1.6788,1.2536;-.6141,-2.4478,1.001;-2.5567,2.1224,-.1979;-1.7728,2.3976,.3365;1.108,.1394,-.8984;1.1057,.2026,.0803;.6441,.262,1.8633;-.0021,-.4814,1.7725;1.262,.0089,2.5597;.4575,-3.7931,.4575;1.1179,-3.3311,-.1086;.9642,-4.16,1.1921;1.2986,2.8917,-1.249;.7302,3.1581,-1.9822;1.2696,1.9092,-1.2482; Optimization 9Agua-solo CONF185 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/CONF185/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 5 5 6 6 7 7 7 8 9 9 11 12 13 13 14 15 17 17 18 19 19 22 22 25 25 2 3 23 17 15 9 13 9 17 8 11 16 19 10 12 25 15 14 20 22 16 18 27 19 20 21 23 24 26 27 0.9651 0.9847 1.7717 1.7815 0.9651 1.8376 0.9789 1.8121 0.9818 0.9781 0.9797 1.7609 1.8347 0.9648 0.988 1.8563 1.742 0.9821 1.7516 1.8037 0.9879 0.9808 1.8113 1.8427 0.9891 0.9648 0.9849 0.965 0.9652 0.9829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 8 8 11 5 5 5 6 6 10 5 5 14 4 4 12 3 3 3 6 6 18 8 8 8 18 18 20 14 14 23 11 11 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 23 23 11 16 16 6 10 12 10 12 12 14 20 20 12 16 16 6 18 27 18 27 27 18 20 21 20 21 21 23 24 24 26 27 27 105.2189 110.9756 104.5212 103.9866 102.9151 99.1193 87.1149 122.682 106.3954 124.9211 106.9013 106.5478 104.5787 97.5632 103.5115 110.2766 105.4705 102.2216 102.6804 100.492 145.5024 103.0466 101.6012 97.4642 84.2285 117.7408 127.0631 92.9036 121.9728 106.7111 102.8128 111.4823 105.2981 108.2951 90.9829 105.0239 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 9 9 7 7 9 13 7 17 13 1 17 1 9 9 7 7 9 13 7 17 13 1 17 3 5 6 8 11 12 14 16 18 20 23 27 3 5 6 8 11 12 14 16 18 20 23 27 17 13 17 19 25 15 22 15 19 19 22 25 17 13 17 19 25 15 22 15 19 19 22 25 13 1 7 4 5 19 6 1 4 1 4 4 13 1 7 4 5 19 6 1 4 1 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.7422 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.0265 171.2564 177.6141 169.7613 171.6699 176.3407 174.1903 167.3973 173.8919 175.0563 172.9058 176.7701 170.6087 171.3527 171.0889 181.4507 178.1406 179.7699 184.7466 172.6771 169.14 179.1841 170.7595 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 2 23 23 23 2 2 3 3 8 8 11 11 11 11 11 16 16 16 8 8 16 16 6 6 10 10 12 12 5 5 6 6 10 10 5 5 5 10 10 10 12 12 12 5 5 5 14 14 14 5 5 20 20 3 3 3 6 6 6 27 27 27 3 3 6 6 18 18 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 15 15 15 15 19 19 19 19 19 19 25 25 25 25 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 6 18 27 6 18 27 14 24 14 24 4 12 4 12 18 20 21 18 20 21 26 27 26 27 14 20 14 20 14 20 4 16 4 16 4 16 3 18 27 3 18 27 3 18 27 8 18 21 8 18 21 23 24 23 24 8 20 21 8 20 21 8 20 21 11 26 11 26 11 26 64.8541 170.3176 -71.3901 -51.9705 53.4931 171.7854 -115.6513 127.9219 -3.529 -119.9558 77.7721 -37.5668 -176.2506 68.4104 -22.5662 -111.4783 102.1203 78.6549 -10.2571 -156.6585 134.1507 29.1438 29.9883 -75.0187 -63.6246 40.6923 66.0216 170.3385 -169.5975 -65.2806 -47.1877 63.3857 -137.1543 -26.5809 86.7782 -162.6484 64.7983 -37.52 -136.3268 -63.021 -165.3392 95.854 170.176 67.8578 -30.9491 41.7155 -40.1651 -163.3753 147.5776 65.697 -57.5132 52.8251 164.8097 -47.999 63.9856 177.5969 -64.3162 45.938 -78.4813 39.6056 149.8598 23.9054 141.9923 -107.7535 -149.1972 103.5855 71.6376 -35.5798 -32.4442 -139.6616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00043 0.00065 0.00104 0.00114 0.00130 0.00138 0.00184 0.00219 0.00270 0.00280 0.00326 0.00364 0.00411 0.00504 0.00519 0.00544 0.00569 0.00629 0.00669 0.00734 0.00782 0.00813 0.00860 0.00943 0.00960 0.00996 0.01028 0.01082 0.01132 0.01168 0.01190 0.01257 0.01271 0.01316 0.01391 0.01402 0.01476 0.01516 0.01542 0.01684 0.01718 0.01755 0.01834 0.01881 0.01965 0.02027 0.02049 0.03934 0.04097 0.04258 0.04579 0.05225 0.05336 0.06254 0.06371 0.06512 0.36159 0.39528 0.40569 0.41676 0.42860 0.43366 0.43819 0.44145 0.45053 0.45841 0.46421 0.46677 0.52617 0.52642 0.52662 0.52737 0.52778 0.52813 Angle between quadratic step and forces= 76.69 degrees. 1 2 3 0.00243235 0.00000462 0.00000000 0.00000324 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 1.82384 1.86077 3.34811 3.36659 1.82373 3.47264 1.84993 3.42429 1.85532 1.84840 1.85141 3.32759 3.46709 1.82327 1.86712 3.50786 3.29194 1.85591 3.31006 3.40858 1.86677 1.85339 3.42281 3.48219 1.86905 1.82316 1.86123 1.82351 1.82392 1.85733 1.83642 1.93689 1.82424 1.81491 1.79621 1.72996 1.52044 2.14120 1.85695 2.18028 1.86578 1.85961 1.82524 1.70280 1.80662 1.92469 1.84081 1.78410 1.79211 1.75392 2.53950 1.79850 1.77328 1.70107 1.47007 2.05496 2.21767 1.62147 2.12883 1.86246 1.79442 1.94573 1.83780 1.89011 1.58795 1.83301 3.04983 3.07224 2.98899 3.09995 2.96289 2.99621 3.07773 3.04019 2.92163 3.03499 3.05531 3.01778 3.08522 2.97768 2.99067 2.98606 3.16691 3.10914 3.13758 3.22444 3.01378 2.95205 3.12735 2.98032 1.13192 2.97260 -1.24599 -0.90706 0.93363 2.99822 -2.01850 2.23266 -0.06159 -2.09362 1.35738 -0.65566 -3.07615 1.19399 -0.39386 -1.94566 1.78234 1.37279 -0.17902 -2.73421 2.34137 0.50865 0.52339 -1.30932 -1.11046 0.71021 1.15229 2.97297 -2.96003 -1.13936 -0.82358 1.10629 -2.39379 -0.46392 1.51457 -2.83875 1.13094 -0.65485 -2.37935 -1.09992 -2.88571 1.67297 2.97013 1.18434 -0.54016 0.72807 -0.70101 -2.85144 2.57572 1.14663 -1.00379 0.92197 2.87647 -0.83774 1.11676 3.09965 -1.12253 0.80177 -1.36976 0.69125 2.61555 0.41723 2.47823 -1.88065 -2.60398 1.80791 1.25031 -0.62098 -0.56626 -2.43756 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00015 0.00020 -0.00002 -0.00110 0.00002 -0.00070 0.00009 -0.00001 -0.00009 0.00040 -0.00040 -0.00001 -0.00002 0.00011 0.00042 -0.00004 -0.00032 -0.00002 -0.00007 -0.00004 0.00053 0.00047 0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00007 -0.00010 -0.00091 -0.00118 0.00011 0.00098 -0.00020 -0.00007 0.00077 0.00330 -0.00235 -0.00092 -0.00012 0.00002 -0.00046 0.00039 -0.00008 -0.00009 -0.00100 -0.00144 0.00156 -0.00068 -0.00018 0.00119 -0.00025 0.00006 0.00044 0.00036 0.00022 -0.00157 0.00003 0.00027 0.00051 0.00001 0.00010 0.00013 -0.00008 0.00098 0.00032 0.00025 0.00037 -0.00094 0.00030 -0.00013 -0.00003 -0.00117 -0.00043 0.00028 0.00011 0.00121 -0.00020 0.00058 0.00005 -0.00077 0.00043 0.00066 -0.00010 -0.00053 0.00026 -0.00007 -0.00031 -0.00402 -0.00398 -0.00155 -0.00221 -0.00217 0.00026 0.00452 0.00375 0.00342 0.00266 0.00228 0.00278 0.00253 0.00303 -0.00106 -0.00126 -0.00304 -0.00098 -0.00118 -0.00296 0.00037 0.00051 -0.00049 -0.00035 0.00051 0.00078 -0.00228 -0.00201 0.00156 0.00184 -0.00211 -0.00267 -0.00262 -0.00317 0.00114 0.00058 0.00107 -0.00045 -0.00036 0.00109 -0.00043 -0.00034 0.00456 0.00304 0.00313 -0.00088 -0.00096 0.00070 -0.00094 -0.00103 0.00064 -0.00207 -0.00165 -0.00170 -0.00128 0.00134 0.00180 0.00156 -0.00018 0.00028 0.00003 0.00082 0.00129 0.00104 -0.00348 -0.00360 -0.00131 -0.00142 -0.00119 -0.00130 -0.00000 -0.00002 0.00015 0.00020 -0.00002 -0.00110 0.00001 -0.00070 0.00009 -0.00001 -0.00009 0.00040 -0.00040 -0.00001 -0.00002 0.00011 0.00042 -0.00004 -0.00032 -0.00002 -0.00007 -0.00004 0.00053 0.00047 0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00007 -0.00010 -0.00091 -0.00118 0.00011 0.00098 -0.00020 -0.00007 0.00076 0.00330 -0.00235 -0.00092 -0.00013 0.00002 -0.00046 0.00039 -0.00008 -0.00009 -0.00100 -0.00144 0.00156 -0.00068 -0.00018 0.00119 -0.00025 0.00006 0.00044 0.00036 0.00022 -0.00157 0.00003 0.00027 0.00051 0.00001 0.00010 0.00013 -0.00008 0.00098 0.00032 0.00025 0.00037 -0.00094 0.00030 -0.00014 -0.00003 -0.00117 -0.00043 0.00027 0.00010 0.00121 -0.00020 0.00058 0.00005 -0.00077 0.00043 0.00066 -0.00010 -0.00053 0.00026 -0.00007 -0.00031 -0.00401 -0.00398 -0.00155 -0.00221 -0.00217 0.00025 0.00452 0.00375 0.00342 0.00266 0.00228 0.00278 0.00253 0.00303 -0.00106 -0.00126 -0.00304 -0.00098 -0.00118 -0.00296 0.00037 0.00051 -0.00049 -0.00035 0.00051 0.00078 -0.00228 -0.00201 0.00157 0.00184 -0.00211 -0.00267 -0.00261 -0.00317 0.00114 0.00058 0.00107 -0.00045 -0.00036 0.00109 -0.00043 -0.00034 0.00455 0.00303 0.00312 -0.00088 -0.00096 0.00070 -0.00094 -0.00103 0.00064 -0.00207 -0.00165 -0.00170 -0.00128 0.00134 0.00180 0.00156 -0.00018 0.00028 0.00003 0.00082 0.00128 0.00104 -0.00348 -0.00360 -0.00131 -0.00142 -0.00119 -0.00130 1.82384 1.86075 3.34826 3.36679 1.82372 3.47154 1.84994 3.42359 1.85541 1.84839 1.85132 3.32799 3.46669 1.82326 1.86710 3.50797 3.29236 1.85587 3.30974 3.40856 1.86670 1.85335 3.42334 3.48266 1.86906 1.82313 1.86121 1.82348 1.82391 1.85726 1.83632 1.93598 1.82306 1.81502 1.79719 1.72976 1.52037 2.14197 1.86025 2.17794 1.86486 1.85948 1.82526 1.70234 1.80701 1.92460 1.84072 1.78310 1.79068 1.75547 2.53882 1.79832 1.77447 1.70082 1.47012 2.05541 2.21803 1.62170 2.12726 1.86249 1.79470 1.94625 1.83781 1.89021 1.58808 1.83293 3.05081 3.07256 2.98924 3.10032 2.96195 2.99650 3.07759 3.04016 2.92047 3.03455 3.05558 3.01788 3.08643 2.97748 2.99124 2.98612 3.16614 3.10957 3.13824 3.22433 3.01325 2.95231 3.12728 2.98000 1.12790 2.96863 -1.24754 -0.90926 0.93146 2.99847 -2.01398 2.23641 -0.05817 -2.09097 1.35966 -0.65288 -3.07363 1.19702 -0.39491 -1.94692 1.77929 1.37181 -0.18020 -2.73717 2.34174 0.50916 0.52291 -1.30968 -1.10995 0.71100 1.15001 2.97096 -2.95847 -1.13752 -0.82569 1.10362 -2.39641 -0.46710 1.51571 -2.83817 1.13201 -0.65530 -2.37971 -1.09883 -2.88614 1.67263 2.97469 1.18738 -0.53704 0.72720 -0.70198 -2.85074 2.57477 1.14560 -1.00316 0.91990 2.87482 -0.83944 1.11548 3.10099 -1.12073 0.80333 -1.36994 0.69152 2.61558 0.41805 2.47952 -1.87961 -2.60747 1.80431 1.24901 -0.62241 -0.56744 -2.43886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.013346 0.002432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.592783e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 591.2944498358 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) -0.0246369661 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965135 0.000000 0.984678 1.549201 0.000000 7.185084 7.558707 6.362731 0.000000 4.090468 4.541433 3.592024 3.746428 0.000000 3.124750 3.431843 2.214864 4.270929 2.515010 0.000000 6.175100 6.765085 5.262578 3.202724 4.297664 3.626495 0.000000 5.497573 6.170103 4.643879 3.484370 3.693420 3.247845 0.978129 0.000000 4.382590 4.561301 3.670316 3.198700 1.837643 1.812057 4.051255 3.808374 0.000000 4.763393 4.758794 4.145491 3.644475 2.494517 2.493213 4.906535 4.740530 0.964834 0.000000 5.852454 6.369285 4.899193 3.699371 4.551206 3.300562 0.979724 1.542668 4.021537 4.823822 0.000000 5.191855 5.430234 4.398216 2.265225 2.319083 2.302344 3.464726 3.408815 0.988039 1.565295 3.524472 0.000000 4.197084 4.783147 3.832599 4.307735 0.978939 3.183136 4.588709 3.842090 2.806484 3.463769 4.950753 3.211674 0.000000 3.539861 4.120531 3.380863 5.205103 1.551401 3.312320 5.275856 4.478020 3.213606 3.761698 5.521713 3.831032 0.982104 0.000000 6.623087 6.955003 5.748574 0.965078 3.621174 3.580091 2.743411 3.104634 2.723071 3.210451 3.019346 1.742020 4.298657 5.108628 0.000000 6.392736 6.828046 5.486358 1.554293 3.676588 3.418265 1.760884 2.197129 3.040959 3.730826 2.146490 2.176941 4.221534 5.026122 0.987851 0.000000 2.762615 3.203295 1.781520 4.938943 3.164450 0.981792 3.611769 3.159157 2.779255 3.470129 3.169793 3.181989 3.623268 3.642380 4.225289 3.863037 0.000000 3.064901 3.723082 2.184507 4.741581 2.931669 1.536414 3.118218 2.466116 3.028329 3.874097 2.876703 3.303571 3.177598 3.290918 4.144449 3.628936 0.980770 0.000000 4.297173 5.117361 3.648326 4.510635 2.947573 3.027415 2.805794 1.834707 3.794210 4.743721 3.124922 3.828985 2.725899 3.109510 4.237305 3.568353 2.803044 1.842697 0.000000 4.120412 4.901806 3.564452 4.310623 2.116089 2.926483 3.369751 2.456359 3.332691 4.237116 3.744372 3.487746 1.751608 2.199205 4.145896 3.672327 2.958235 2.135043 0.989056 0.000000 4.507205 5.409841 4.005630 5.382682 3.664173 3.833172 3.498821 2.535856 4.694364 5.627558 3.826259 4.780209 3.235829 3.461838 5.162685 4.456218 3.463950 2.491797 0.964773 1.567732 0.000000 2.754243 3.230327 3.123806 6.883099 3.149240 4.098541 6.677251 5.849111 4.395911 4.750941 6.750700 5.210988 2.784545 1.803744 6.671442 6.581268 4.210228 4.065476 4.295829 3.592727 4.418303 0.000000 1.771741 2.301041 2.232382 6.921276 3.310310 3.590601 6.413082 5.615864 4.242821 4.620867 6.352508 5.089202 3.134020 2.238642 6.576648 6.432153 3.559284 3.538834 4.125914 3.593615 4.277444 0.984922 0.000000 3.182799 3.768368 3.648567 7.507319 3.832079 4.806735 7.079368 6.187481 5.223945 5.651193 7.198935 5.979179 3.273639 2.336548 7.334766 7.157237 4.782925 4.504344 4.484078 3.847486 4.397622 0.964960 1.550075 0.000000 5.354895 5.675865 4.399109 4.952709 5.227735 3.126993 2.825585 3.126969 4.309076 4.926663 1.856280 4.076419 5.766128 6.101686 4.069381 3.491566 2.781027 3.005854 4.126739 4.711509 4.776756 6.950192 6.328996 7.469772 0.000000 5.796902 5.988436 4.838361 4.818959 5.460036 3.342103 3.265464 3.712191 4.246205 4.712924 2.345673 3.945810 6.121980 6.490961 3.880805 3.495698 3.229484 3.623482 4.814842 5.280110 5.552341 7.371897 6.765368 7.980350 0.965179 0.000000 4.396000 4.724028 3.431221 4.843857 4.469488 2.227071 2.950277 2.971019 3.627998 4.268823 2.115273 3.586979 5.008661 5.252692 3.973608 3.464945 1.811271 2.168907 3.575716 4.056641 4.255651 6.007080 5.364965 6.548612 0.982858 1.545767 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:2.8466,1.8696,-.4437;3.0773,2.1381,-1.3416;1.8702,1.743,-.4546;-2.7721,-2.6027,-.6759;.8517,-1.7007,-.3749;.0315,.6083,-.9417;-2.7633,-.0595,1.2708;-1.8461,-.1342,1.6023;-.1988,-1.0133,-1.7169;-.045,-1.2064,-2.6496;-2.7724,.794,.7897;-1.1244,-1.2972,-1.5197;1.3365,-1.9455,.4395;2.2183,-1.5252,.338;-2.7243,-1.677,-.9447;-2.7745,-1.1564,-.1067;.1296,1.3801,-.3429;.0886,.9748,.5493;-.0514,-.1768,1.981;.4959,-.8724,1.5395;.3684,.0095,2.8294;3.7845,-.6604,.1086;3.4987,.2642,-.0745;4.2862,-.6136,.9316;-2.4848,2.3211,-.2256;-2.9054,2.197,-1.0854;-1.544,2.0725,-.3639; 0.9589540 0.5028339 0.4374062 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.63D-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 -688.325643687053 -688.325643687 1 6.859580132921e+02 -2.809748665135e+03 8.441846030118e+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= 3.93D+01 1.20D+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= 1.25D+00 1.41D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.33D-02 1.56D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.15D-05 6.74D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.82D-08 2.51D-05. 45 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 7.61D-11 6.49D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.09D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 453 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.251 -0.698 97.752 0.462 -0.185 96.820 93.925 -0.605 89.700 1.327 -0.182 91.859 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3506.100S Sat Oct 1 19:43:00 2022 -19.12876 -19.12778 -19.12368 -19.12346 -19.12282 -19.12269 -19.12187 -19.11427 -19.11233 -1.02902 -1.01904 -1.01648 -1.01467 -1.01146 -1.00697 -0.99811 -0.99455 -0.99210 -0.54247 -0.54012 -0.53391 -0.53178 -0.53023 -0.52885 -0.52543 -0.52126 -0.51991 -0.44259 -0.42776 -0.42412 -0.40512 -0.39987 -0.39238 -0.38924 -0.38337 -0.37025 -0.33024 -0.32966 -0.32507 -0.32371 -0.32266 -0.32238 -0.31928 -0.31535 -0.31385 0.00408 0.03392 0.04903 0.05168 0.06907 0.07124 0.09684 0.10168 0.10859 0.11759 0.12327 0.12576 0.13427 0.14162 0.15139 0.15501 0.16040 0.16269 0.17195 0.17392 0.17545 0.18248 0.19489 0.20206 0.20495 0.21293 0.22036 0.22597 0.23423 0.23734 0.23792 0.24289 0.25612 0.26358 0.26559 0.26993 0.27469 0.28199 0.28315 0.28523 0.28978 0.29340 0.29936 0.31251 0.33198 0.35394 0.36846 0.38566 0.39319 0.42868 0.43603 0.46277 0.48006 0.49364 0.50460 0.51522 0.52837 0.54113 0.54464 0.55667 0.56772 0.57937 0.58519 0.59171 0.59302 0.59504 0.62790 0.63925 0.65123 0.66278 0.67232 0.68157 0.92230 0.93941 0.95310 0.96355 0.97586 0.98367 0.99573 1.00285 1.01384 1.02254 1.03244 1.03841 1.04068 1.04722 1.05859 1.06496 1.07104 1.07519 1.08442 1.09121 1.09424 1.10073 1.11303 1.12195 1.12929 1.14357 1.20685 1.21911 1.24604 1.25386 1.26130 1.27135 1.28174 1.29318 1.30002 1.31582 1.31687 1.32985 1.34187 1.35546 1.36928 1.39078 1.39879 1.40230 1.41853 1.42530 1.43949 1.45336 1.46378 1.47180 1.49003 1.51855 1.54537 1.58077 1.58758 1.59426 1.61367 1.62264 1.63205 1.64449 1.66845 1.67079 1.70245 1.70797 1.71685 1.73858 1.75682 1.77055 1.77722 1.80868 1.84100 1.86168 2.02068 2.02431 2.03286 2.04079 2.04635 2.06692 2.19017 2.20948 2.28142 2.29347 2.30288 2.32340 2.34991 2.36078 2.39257 2.41869 2.44067 2.54071 2.54728 2.56183 2.57781 2.58496 2.59021 2.59977 2.68457 2.70681 2.71979 2.72622 2.73135 2.74283 2.76299 2.77525 2.80285 2.80975 2.84040 2.86324 3.06776 3.06945 3.07219 3.08976 3.09118 3.09656 3.11215 3.11390 3.12255 3.12782 3.14670 3.14732 3.15955 3.16270 3.17354 3.17906 3.18476 3.19339 3.29434 3.30630 3.31008 3.31725 3.32590 3.32611 3.34717 3.36034 3.38816 3.68637 3.69239 3.70264 3.72239 3.72433 3.72866 3.75017 3.75288 3.76390 3.89297 3.90178 3.91203 3.92255 3.92767 3.92917 3.94328 3.95360 3.95689 4.99366 4.99860 5.00751 5.02332 5.02500 5.02685 5.03687 5.04943 5.22619 5.35510 5.37731 5.39568 5.40652 5.41794 5.44385 5.46829 5.47885 5.49374 5.65367 5.65868 5.66686 5.67480 5.67978 5.68154 5.69579 5.74211 5.75201 49.87324 49.87752 49.87976 49.89653 49.91348 49.93029 49.94300 49.94785 49.97950 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 -0.744238 0.319082 0.420308 0.318864 0.382145 0.407224 -0.757137 0.389149 -0.783030 0.350544 0.376622 0.430687 -0.779951 0.416069 -0.742235 0.412608 -0.750902 0.370696 -0.767143 0.400826 0.347937 -0.736551 0.413829 0.315049 -0.710458 0.309183 0.390825 -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 -0.004848 0.008634 -0.001799 0.018263 -0.010763 0.027017 -0.018380 -0.007674 -0.010450 -0.00000 1.10387031e+00 -2.64923471e-01 -1.16954307e+00 1.02250898e+02 -6.97617866e-01 9.77523285e+01 4.62488159e-01 -1.84724496e-01 9.68201137e+01 -10.1429 -0.0007 -0.0004 0.0004 1.6763 8.7061 19.0863 34.9538 39.5378 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 18.8364 33.6793 39.2587 45.2474 56.5285 60.9108 68.9645 79.0776 90.2396 146.3021 165.2546 180.1178 186.3803 194.6455 201.7732 214.2311 220.1287 226.4822 229.5961 239.7832 253.3712 256.6891 257.6940 265.2003 268.0352 274.9604 280.0148 406.1096 425.0034 437.4780 443.0423 462.9694 467.3976 525.1279 580.1195 604.0702 633.2623 652.6725 663.4921 684.7083 717.4681 728.5455 751.2540 782.9991 806.7084 822.2172 830.4393 864.7105 1601.2987 1606.1664 1617.8461 1622.4578 1623.3444 1623.4657 1651.9303 1657.6849 1670.8240 3285.1801 3295.3971 3350.3635 3358.9503 3406.7085 3414.7473 3462.3908 3489.4470 3503.1228 3520.6101 3536.7458 3555.1386 3827.6096 3827.6798 3828.9324 3831.3953 3833.6809 3834.8468 4.7768 5.1622 5.9605 5.2579 5.4934 6.9631 6.8312 6.6411 6.5570 4.1712 3.3606 3.5433 6.5890 4.6863 5.0613 1.9069 4.2542 1.6842 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143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2032,-2.3852,-1.1413;2.1327,-2.6633,-2.0628;1.8335,-1.4728,-1.1177;-3.2701,1.9933,.4392;-1.414,-1.2608,.4026;.1629,-.0186,-1.1125;-.2488,2.8142,1.114;.0597,1.9549,1.4649;-1.6323,-.2648,-1.1262;-2.1411,-.5779,-1.8838;.3001,2.9543,.3146;-2.0416,.5898,-.8462;-1.1704,-1.6788,1.2536;-.6141,-2.4478,1.001;-2.5567,2.1224,-.1979;-1.7728,2.3976,.3365;1.108,.1394,-.8984;1.1057,.2026,.0803;.6441,.262,1.8633;-.0021,-.4814,1.7725;1.262,.0089,2.5597;.4575,-3.7931,.4575;1.1179,-3.3311,-.1086;.9642,-4.16,1.1921;1.2986,2.8917,-1.249;.7302,3.1581,-1.9822;1.2696,1.9092,-1.2482; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2032,-2.3852,-1.1413;2.1327,-2.6633,-2.0628;1.8335,-1.4728,-1.1177;-3.2701,1.9933,.4392;-1.414,-1.2608,.4026;.1629,-.0186,-1.1125;-.2488,2.8142,1.114;.0597,1.9549,1.4649;-1.6323,-.2648,-1.1262;-2.1411,-.5779,-1.8838;.3001,2.9543,.3146;-2.0416,.5898,-.8462;-1.1704,-1.6788,1.2536;-.6141,-2.4478,1.001;-2.5567,2.1224,-.1979;-1.7728,2.3976,.3365;1.108,.1394,-.8984;1.1057,.2026,.0803;.6441,.262,1.8633;-.0021,-.4814,1.7725;1.262,.0089,2.5597;.4575,-3.7931,.4575;1.1179,-3.3311,-.1086;.9642,-4.16,1.1921;1.2986,2.8917,-1.249;.7302,3.1581,-1.9822;1.2696,1.9092,-1.2482; 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 CONF185 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 591.2944498358 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) -0.0246369661 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965135 0.000000 0.984678 1.549201 0.000000 7.185084 7.558707 6.362731 0.000000 4.090468 4.541433 3.592024 3.746428 0.000000 3.124750 3.431843 2.214864 4.270929 2.515010 0.000000 6.175100 6.765085 5.262578 3.202724 4.297664 3.626495 0.000000 5.497573 6.170103 4.643879 3.484370 3.693420 3.247845 0.978129 0.000000 4.382590 4.561301 3.670316 3.198700 1.837643 1.812057 4.051255 3.808374 0.000000 4.763393 4.758794 4.145491 3.644475 2.494517 2.493213 4.906535 4.740530 0.964834 0.000000 5.852454 6.369285 4.899193 3.699371 4.551206 3.300562 0.979724 1.542668 4.021537 4.823822 0.000000 5.191855 5.430234 4.398216 2.265225 2.319083 2.302344 3.464726 3.408815 0.988039 1.565295 3.524472 0.000000 4.197084 4.783147 3.832599 4.307735 0.978939 3.183136 4.588709 3.842090 2.806484 3.463769 4.950753 3.211674 0.000000 3.539861 4.120531 3.380863 5.205103 1.551401 3.312320 5.275856 4.478020 3.213606 3.761698 5.521713 3.831032 0.982104 0.000000 6.623087 6.955003 5.748574 0.965078 3.621174 3.580091 2.743411 3.104634 2.723071 3.210451 3.019346 1.742020 4.298657 5.108628 0.000000 6.392736 6.828046 5.486358 1.554293 3.676588 3.418265 1.760884 2.197129 3.040959 3.730826 2.146490 2.176941 4.221534 5.026122 0.987851 0.000000 2.762615 3.203295 1.781520 4.938943 3.164450 0.981792 3.611769 3.159157 2.779255 3.470129 3.169793 3.181989 3.623268 3.642380 4.225289 3.863037 0.000000 3.064901 3.723082 2.184507 4.741581 2.931669 1.536414 3.118218 2.466116 3.028329 3.874097 2.876703 3.303571 3.177598 3.290918 4.144449 3.628936 0.980770 0.000000 4.297173 5.117361 3.648326 4.510635 2.947573 3.027415 2.805794 1.834707 3.794210 4.743721 3.124922 3.828985 2.725899 3.109510 4.237305 3.568353 2.803044 1.842697 0.000000 4.120412 4.901806 3.564452 4.310623 2.116089 2.926483 3.369751 2.456359 3.332691 4.237116 3.744372 3.487746 1.751608 2.199205 4.145896 3.672327 2.958235 2.135043 0.989056 0.000000 4.507205 5.409841 4.005630 5.382682 3.664173 3.833172 3.498821 2.535856 4.694364 5.627558 3.826259 4.780209 3.235829 3.461838 5.162685 4.456218 3.463950 2.491797 0.964773 1.567732 0.000000 2.754243 3.230327 3.123806 6.883099 3.149240 4.098541 6.677251 5.849111 4.395911 4.750941 6.750700 5.210988 2.784545 1.803744 6.671442 6.581268 4.210228 4.065476 4.295829 3.592727 4.418303 0.000000 1.771741 2.301041 2.232382 6.921276 3.310310 3.590601 6.413082 5.615864 4.242821 4.620867 6.352508 5.089202 3.134020 2.238642 6.576648 6.432153 3.559284 3.538834 4.125914 3.593615 4.277444 0.984922 0.000000 3.182799 3.768368 3.648567 7.507319 3.832079 4.806735 7.079368 6.187481 5.223945 5.651193 7.198935 5.979179 3.273639 2.336548 7.334766 7.157237 4.782925 4.504344 4.484078 3.847486 4.397622 0.964960 1.550075 0.000000 5.354895 5.675865 4.399109 4.952709 5.227735 3.126993 2.825585 3.126969 4.309076 4.926663 1.856280 4.076419 5.766128 6.101686 4.069381 3.491566 2.781027 3.005854 4.126739 4.711509 4.776756 6.950192 6.328996 7.469772 0.000000 5.796902 5.988436 4.838361 4.818959 5.460036 3.342103 3.265464 3.712191 4.246205 4.712924 2.345673 3.945810 6.121980 6.490961 3.880805 3.495698 3.229484 3.623482 4.814842 5.280110 5.552341 7.371897 6.765368 7.980350 0.965179 0.000000 4.396000 4.724028 3.431221 4.843857 4.469488 2.227071 2.950277 2.971019 3.627998 4.268823 2.115273 3.586979 5.008661 5.252692 3.973608 3.464945 1.811271 2.168907 3.575716 4.056641 4.255651 6.007080 5.364965 6.548612 0.982858 1.545767 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:2.8466,1.8696,-.4437;3.0773,2.1381,-1.3416;1.8702,1.743,-.4546;-2.7721,-2.6027,-.6759;.8517,-1.7007,-.3749;.0315,.6083,-.9417;-2.7633,-.0595,1.2708;-1.8461,-.1342,1.6023;-.1988,-1.0133,-1.7169;-.045,-1.2064,-2.6496;-2.7724,.794,.7897;-1.1244,-1.2972,-1.5197;1.3365,-1.9455,.4395;2.2183,-1.5252,.338;-2.7243,-1.677,-.9447;-2.7745,-1.1564,-.1067;.1296,1.3801,-.3429;.0886,.9748,.5493;-.0514,-.1768,1.981;.4959,-.8724,1.5395;.3684,.0095,2.8294;3.7845,-.6604,.1086;3.4987,.2642,-.0745;4.2862,-.6136,.9316;-2.4848,2.3211,-.2256;-2.9054,2.197,-1.0854;-1.544,2.0725,-.3639; 0.9589540 0.5028339 0.4374062 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.63D-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 -688.325643687049 -688.325643687 1 6.859580129550e+02 -2.809748665220e+03 8.441846034340e+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. PT84.100S Sat Oct 1 19:43:11 2022 -19.12876 -19.12778 -19.12368 -19.12346 -19.12282 -19.12269 -19.12187 -19.11427 -19.11233 -1.02902 -1.01904 -1.01648 -1.01467 -1.01146 -1.00697 -0.99811 -0.99455 -0.99210 -0.54247 -0.54012 -0.53391 -0.53178 -0.53023 -0.52885 -0.52543 -0.52126 -0.51991 -0.44259 -0.42776 -0.42412 -0.40512 -0.39987 -0.39238 -0.38924 -0.38337 -0.37025 -0.33024 -0.32966 -0.32507 -0.32371 -0.32266 -0.32238 -0.31928 -0.31535 -0.31385 0.00408 0.03392 0.04903 0.05168 0.06907 0.07124 0.09684 0.10168 0.10859 0.11759 0.12327 0.12576 0.13427 0.14162 0.15139 0.15501 0.16040 0.16269 0.17195 0.17392 0.17545 0.18248 0.19489 0.20206 0.20495 0.21293 0.22036 0.22597 0.23423 0.23734 0.23792 0.24289 0.25612 0.26358 0.26559 0.26993 0.27469 0.28199 0.28315 0.28523 0.28978 0.29340 0.29936 0.31251 0.33198 0.35394 0.36846 0.38566 0.39319 0.42868 0.43603 0.46277 0.48006 0.49364 0.50460 0.51522 0.52837 0.54113 0.54464 0.55667 0.56772 0.57937 0.58519 0.59171 0.59302 0.59504 0.62790 0.63925 0.65123 0.66278 0.67232 0.68157 0.92230 0.93941 0.95310 0.96355 0.97586 0.98367 0.99573 1.00285 1.01384 1.02254 1.03244 1.03841 1.04068 1.04722 1.05859 1.06496 1.07104 1.07519 1.08442 1.09121 1.09424 1.10073 1.11303 1.12195 1.12929 1.14357 1.20685 1.21911 1.24604 1.25386 1.26130 1.27135 1.28174 1.29318 1.30002 1.31582 1.31687 1.32985 1.34187 1.35546 1.36928 1.39078 1.39879 1.40230 1.41853 1.42530 1.43949 1.45336 1.46378 1.47180 1.49003 1.51855 1.54537 1.58077 1.58758 1.59426 1.61367 1.62264 1.63205 1.64449 1.66845 1.67079 1.70245 1.70797 1.71685 1.73858 1.75682 1.77055 1.77722 1.80868 1.84100 1.86168 2.02068 2.02431 2.03286 2.04079 2.04635 2.06692 2.19017 2.20948 2.28142 2.29347 2.30288 2.32340 2.34991 2.36078 2.39257 2.41869 2.44067 2.54071 2.54728 2.56183 2.57781 2.58496 2.59021 2.59977 2.68457 2.70681 2.71979 2.72622 2.73135 2.74283 2.76299 2.77525 2.80285 2.80975 2.84040 2.86324 3.06776 3.06945 3.07219 3.08976 3.09118 3.09656 3.11215 3.11390 3.12255 3.12782 3.14670 3.14732 3.15955 3.16270 3.17354 3.17906 3.18476 3.19339 3.29434 3.30630 3.31008 3.31725 3.32590 3.32611 3.34717 3.36034 3.38816 3.68637 3.69239 3.70264 3.72239 3.72433 3.72866 3.75017 3.75288 3.76390 3.89297 3.90178 3.91203 3.92255 3.92767 3.92917 3.94328 3.95360 3.95689 4.99366 4.99860 5.00751 5.02332 5.02500 5.02685 5.03687 5.04943 5.22619 5.35510 5.37731 5.39568 5.40652 5.41794 5.44385 5.46829 5.47885 5.49374 5.65367 5.65868 5.66686 5.67480 5.67978 5.68154 5.69579 5.74211 5.75201 49.87324 49.87752 49.87976 49.89653 49.91348 49.93029 49.94300 49.94785 49.97950 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 -0.744238 0.319082 0.420308 0.318864 0.382145 0.407224 -0.757137 0.389149 -0.783030 0.350544 0.376621 0.430687 -0.779951 0.416069 -0.742235 0.412608 -0.750902 0.370696 -0.767143 0.400826 0.347937 -0.736551 0.413829 0.315049 -0.710458 0.309183 0.390825 -0.00000 2.8058 -0.6734 -2.9727 4.1428 -75.1599 -71.5008 -45.2305 9.7806 10.8263 -2.9478 -11.1962 -7.5370 18.7332 9.7806 10.8263 -2.9478 53.3592 -32.0504 -10.2146 -20.1118 3.3688 -6.7029 35.2039 6.0443 -25.7710 -3.7213 -2047.2395 -922.1435 -321.7795 35.1522 173.8327 144.7116 -4.5563 37.8534 16.5453 -488.3251 -384.0802 -185.9028 -105.1738 -4.0586 -4.5732 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF185 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3256437 RMSD=9.883e-10 Dipole=-0.4205868,-1.2771872,-0.9211105 Quadrupole=0.9109829,-13.1384715,12.2274886,-7.3430886,7.1113885,-1.9571581 PG=C01 [X(H18O9)] 0 2.2031845158 -2.3851590559 -1.1413219089 0 2.1327425507 -2.6632604806 -2.062833594 0 1.8335161403 -1.4728123733 -1.1176771716 0 -3.2700625897 1.9933095036 0.4391863102 0 -1.4140216876 -1.2608406505 0.4025868304 0 0.1629154037 -0.0186151948 -1.1124770883 0 -0.2487675301 2.8142078757 1.1139760117 0 0.059678829 1.9548948715 1.4649441536 0 -1.6322904206 -0.2647828156 -1.1261907785 0 -2.1410651976 -0.5779201641 -1.8838166203 0 0.3001379912 2.9542983894 0.3146412961 0 -2.0415582596 0.5898062065 -0.8461933455 0 -1.1703755778 -1.6788304064 1.2536109512 0 -0.6140858928 -2.4477733513 1.0010324241 0 -2.5567398771 2.1224290405 -0.197896453 0 -1.7727908642 2.3976030299 0.3364754817 0 1.1079628617 0.1394250018 -0.89840997 0 1.1057052073 0.2026495182 0.0803173405 0 0.6440524941 0.2619687382 1.8632612077 0 -0.0020597647 -0.4813547825 1.7724767883 0 1.2619556623 0.0089497951 2.5596551643 0 0.4574987352 -3.7930545738 0.4575110629 0 1.1179283394 -3.3311152367 -0.1086300397 0 0.9642431243 -4.1600266015 1.1921468157 0 1.2985524894 2.8916720582 -1.2490152789 0 0.7302363199 3.1580663505 -1.9822424409 0 1.2696260599 1.9092405278 -1.2481526993 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2032,-2.3852,-1.1413;2.1327,-2.6633,-2.0628;1.8335,-1.4728,-1.1177;-3.2701,1.9933,.4392;-1.414,-1.2608,.4026;.1629,-.0186,-1.1125;-.2488,2.8142,1.114;.0597,1.9549,1.4649;-1.6323,-.2648,-1.1262;-2.1411,-.5779,-1.8838;.3001,2.9543,.3146;-2.0416,.5898,-.8462;-1.1704,-1.6788,1.2536;-.6141,-2.4478,1.001;-2.5567,2.1224,-.1979;-1.7728,2.3976,.3365;1.108,.1394,-.8984;1.1057,.2026,.0803;.6441,.262,1.8633;-.0021,-.4814,1.7725;1.262,.0089,2.5597;.4575,-3.7931,.4575;1.1179,-3.3311,-.1086;.9642,-4.16,1.1921;1.2986,2.8917,-1.249;.7302,3.1581,-1.9822;1.2696,1.9092,-1.2482; 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 CONF185 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 591.2944498358 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) -0.0246369661 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965135 0.000000 0.984678 1.549201 0.000000 7.185084 7.558707 6.362731 0.000000 4.090468 4.541433 3.592024 3.746428 0.000000 3.124750 3.431843 2.214864 4.270929 2.515010 0.000000 6.175100 6.765085 5.262578 3.202724 4.297664 3.626495 0.000000 5.497573 6.170103 4.643879 3.484370 3.693420 3.247845 0.978129 0.000000 4.382590 4.561301 3.670316 3.198700 1.837643 1.812057 4.051255 3.808374 0.000000 4.763393 4.758794 4.145491 3.644475 2.494517 2.493213 4.906535 4.740530 0.964834 0.000000 5.852454 6.369285 4.899193 3.699371 4.551206 3.300562 0.979724 1.542668 4.021537 4.823822 0.000000 5.191855 5.430234 4.398216 2.265225 2.319083 2.302344 3.464726 3.408815 0.988039 1.565295 3.524472 0.000000 4.197084 4.783147 3.832599 4.307735 0.978939 3.183136 4.588709 3.842090 2.806484 3.463769 4.950753 3.211674 0.000000 3.539861 4.120531 3.380863 5.205103 1.551401 3.312320 5.275856 4.478020 3.213606 3.761698 5.521713 3.831032 0.982104 0.000000 6.623087 6.955003 5.748574 0.965078 3.621174 3.580091 2.743411 3.104634 2.723071 3.210451 3.019346 1.742020 4.298657 5.108628 0.000000 6.392736 6.828046 5.486358 1.554293 3.676588 3.418265 1.760884 2.197129 3.040959 3.730826 2.146490 2.176941 4.221534 5.026122 0.987851 0.000000 2.762615 3.203295 1.781520 4.938943 3.164450 0.981792 3.611769 3.159157 2.779255 3.470129 3.169793 3.181989 3.623268 3.642380 4.225289 3.863037 0.000000 3.064901 3.723082 2.184507 4.741581 2.931669 1.536414 3.118218 2.466116 3.028329 3.874097 2.876703 3.303571 3.177598 3.290918 4.144449 3.628936 0.980770 0.000000 4.297173 5.117361 3.648326 4.510635 2.947573 3.027415 2.805794 1.834707 3.794210 4.743721 3.124922 3.828985 2.725899 3.109510 4.237305 3.568353 2.803044 1.842697 0.000000 4.120412 4.901806 3.564452 4.310623 2.116089 2.926483 3.369751 2.456359 3.332691 4.237116 3.744372 3.487746 1.751608 2.199205 4.145896 3.672327 2.958235 2.135043 0.989056 0.000000 4.507205 5.409841 4.005630 5.382682 3.664173 3.833172 3.498821 2.535856 4.694364 5.627558 3.826259 4.780209 3.235829 3.461838 5.162685 4.456218 3.463950 2.491797 0.964773 1.567732 0.000000 2.754243 3.230327 3.123806 6.883099 3.149240 4.098541 6.677251 5.849111 4.395911 4.750941 6.750700 5.210988 2.784545 1.803744 6.671442 6.581268 4.210228 4.065476 4.295829 3.592727 4.418303 0.000000 1.771741 2.301041 2.232382 6.921276 3.310310 3.590601 6.413082 5.615864 4.242821 4.620867 6.352508 5.089202 3.134020 2.238642 6.576648 6.432153 3.559284 3.538834 4.125914 3.593615 4.277444 0.984922 0.000000 3.182799 3.768368 3.648567 7.507319 3.832079 4.806735 7.079368 6.187481 5.223945 5.651193 7.198935 5.979179 3.273639 2.336548 7.334766 7.157237 4.782925 4.504344 4.484078 3.847486 4.397622 0.964960 1.550075 0.000000 5.354895 5.675865 4.399109 4.952709 5.227735 3.126993 2.825585 3.126969 4.309076 4.926663 1.856280 4.076419 5.766128 6.101686 4.069381 3.491566 2.781027 3.005854 4.126739 4.711509 4.776756 6.950192 6.328996 7.469772 0.000000 5.796902 5.988436 4.838361 4.818959 5.460036 3.342103 3.265464 3.712191 4.246205 4.712924 2.345673 3.945810 6.121980 6.490961 3.880805 3.495698 3.229484 3.623482 4.814842 5.280110 5.552341 7.371897 6.765368 7.980350 0.965179 0.000000 4.396000 4.724028 3.431221 4.843857 4.469488 2.227071 2.950277 2.971019 3.627998 4.268823 2.115273 3.586979 5.008661 5.252692 3.973608 3.464945 1.811271 2.168907 3.575716 4.056641 4.255651 6.007080 5.364965 6.548612 0.982858 1.545767 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:2.8466,1.8696,-.4437;3.0773,2.1381,-1.3416;1.8702,1.743,-.4546;-2.7721,-2.6027,-.6759;.8517,-1.7007,-.3749;.0315,.6083,-.9417;-2.7633,-.0595,1.2708;-1.8461,-.1342,1.6023;-.1988,-1.0133,-1.7169;-.045,-1.2064,-2.6496;-2.7724,.794,.7897;-1.1244,-1.2972,-1.5197;1.3365,-1.9455,.4395;2.2183,-1.5252,.338;-2.7243,-1.677,-.9447;-2.7745,-1.1564,-.1067;.1296,1.3801,-.3429;.0886,.9748,.5493;-.0514,-.1768,1.981;.4959,-.8724,1.5395;.3684,.0095,2.8294;3.7845,-.6604,.1086;3.4987,.2642,-.0745;4.2862,-.6136,.9316;-2.4848,2.3211,-.2256;-2.9054,2.197,-1.0854;-1.544,2.0725,-.3639; 0.9589540 0.5028339 0.4374062 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.63D-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 -688.325643687049 -688.325643687 1 6.859580129550e+02 -2.809748665220e+03 8.441846034340e+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 7.7838 159.28 0.0200 0.000 45 46 0.68328 -688.039593539 2 Singlet-A 7.8618 157.71 0.0409 0.000 44 46 0.67395 44 47 -0.12777 3 Singlet-A 7.9153 156.64 0.0242 0.000 39 46 -0.12472 41 46 -0.11521 43 46 0.65836 4 Singlet-A 8.0085 154.82 0.0441 0.000 38 46 0.10300 39 46 0.17969 40 46 -0.37569 41 46 0.40450 42 46 -0.25559 43 46 0.17909 5 Singlet-A 8.0188 154.62 0.0120 0.000 39 47 0.11129 40 46 -0.34576 42 46 0.56051 42 47 0.10563 6 Singlet-A 8.0432 154.15 0.1422 0.000 39 46 0.17828 40 46 0.39940 41 46 0.43361 41 47 0.10762 42 46 0.21730 42 47 0.15439 7 Singlet-A 8.0772 153.50 0.0231 0.000 39 46 0.59830 40 47 -0.12822 41 46 -0.25703 41 47 -0.12747 8 Singlet-A 8.1802 151.57 0.1640 0.000 37 46 -0.22210 38 46 0.62859 9 Singlet-A 8.1921 151.35 0.1940 0.000 37 46 0.62500 38 46 0.23089 10 Singlet-A 8.7093 142.36 0.0027 0.000 41 46 -0.11930 44 47 0.15624 45 47 0.63384 11 Singlet-A 8.7866 141.11 0.0222 0.000 43 47 0.10378 44 46 0.15547 44 47 0.58624 44 48 -0.10784 44 50 -0.10859 45 47 -0.15292 12 Singlet-A 8.8684 139.80 0.0108 0.000 41 46 -0.15659 41 47 0.37556 41 50 0.12718 42 46 -0.15028 42 47 0.46611 42 50 0.10746 45 47 -0.15503 13 Singlet-A 8.8719 139.75 0.0515 0.000 39 46 -0.11611 39 47 0.16142 40 47 -0.14352 41 46 0.12035 41 47 -0.10393 42 46 -0.12160 42 47 0.12995 43 47 0.55200 44 47 -0.10623 14 Singlet-A 8.9057 139.22 0.0048 0.000 39 46 0.11503 39 47 -0.16863 40 46 -0.11147 41 47 0.39913 42 47 -0.30164 43 46 0.13758 43 47 0.11641 43 48 -0.10853 44 47 -0.15501 44 48 -0.16269 15 Singlet-A 8.9614 138.35 0.0126 0.000 39 46 0.11189 40 46 0.15759 40 47 0.54590 40 48 0.16103 42 47 -0.10816 43 47 0.21430 44 48 0.12983 16 Singlet-A 9.0124 137.57 0.0393 0.000 39 47 0.56761 41 47 0.14173 42 47 -0.10945 43 47 -0.21923 43 48 -0.10449 17 Singlet-A 9.0927 136.36 0.0348 0.000 36 46 0.10673 38 47 0.18772 38 49 -0.17066 41 49 -0.13225 43 49 0.11779 44 49 0.16741 45 48 -0.29826 45 49 0.45303 18 Singlet-A 9.1094 136.11 0.0018 0.000 36 46 -0.11540 37 47 -0.37006 37 48 -0.12732 38 47 0.25159 40 47 -0.14005 41 47 0.11018 44 48 0.37491 45 49 -0.10131 19 Singlet-A 9.1317 135.77 0.0051 0.000 37 47 0.33529 37 48 0.11602 38 47 0.11170 39 48 -0.10522 41 47 0.14347 42 47 -0.13890 43 48 0.10265 44 48 0.21467 45 48 -0.30616 45 49 -0.29856 20 Singlet-A 9.1550 135.43 0.0021 0.000 37 47 0.20353 38 47 0.41244 38 49 -0.13123 40 47 0.11848 43 48 0.13181 43 49 0.14297 44 48 -0.16014 45 48 0.36104 45 49 -0.10512 PT2851.100S Sat Oct 1 19:49:13 2022 -19.12876 -19.12778 -19.12368 -19.12346 -19.12282 -19.12269 -19.12187 -19.11427 -19.11233 -1.02902 -1.01904 -1.01648 -1.01467 -1.01146 -1.00697 -0.99811 -0.99455 -0.99210 -0.54247 -0.54012 -0.53391 -0.53178 -0.53023 -0.52885 -0.52543 -0.52126 -0.51991 -0.44259 -0.42776 -0.42412 -0.40512 -0.39987 -0.39238 -0.38924 -0.38337 -0.37025 -0.33024 -0.32966 -0.32507 -0.32371 -0.32266 -0.32238 -0.31928 -0.31535 -0.31385 0.00408 0.03392 0.04903 0.05168 0.06907 0.07124 0.09684 0.10168 0.10859 0.11759 0.12327 0.12576 0.13427 0.14162 0.15139 0.15501 0.16040 0.16269 0.17195 0.17392 0.17545 0.18248 0.19489 0.20206 0.20495 0.21293 0.22036 0.22597 0.23423 0.23734 0.23792 0.24289 0.25612 0.26358 0.26559 0.26993 0.27469 0.28199 0.28315 0.28523 0.28978 0.29340 0.29936 0.31251 0.33198 0.35394 0.36846 0.38566 0.39319 0.42868 0.43603 0.46277 0.48006 0.49364 0.50460 0.51522 0.52837 0.54113 0.54464 0.55667 0.56772 0.57937 0.58519 0.59171 0.59302 0.59504 0.62790 0.63925 0.65123 0.66278 0.67232 0.68157 0.92230 0.93941 0.95310 0.96355 0.97586 0.98367 0.99573 1.00285 1.01384 1.02254 1.03244 1.03841 1.04068 1.04722 1.05859 1.06496 1.07104 1.07519 1.08442 1.09121 1.09424 1.10073 1.11303 1.12195 1.12929 1.14357 1.20685 1.21911 1.24604 1.25386 1.26130 1.27135 1.28174 1.29318 1.30002 1.31582 1.31687 1.32985 1.34187 1.35546 1.36928 1.39078 1.39879 1.40230 1.41853 1.42530 1.43949 1.45336 1.46378 1.47180 1.49003 1.51855 1.54537 1.58077 1.58758 1.59426 1.61367 1.62264 1.63205 1.64449 1.66845 1.67079 1.70245 1.70797 1.71685 1.73858 1.75682 1.77055 1.77722 1.80868 1.84100 1.86168 2.02068 2.02431 2.03286 2.04079 2.04635 2.06692 2.19017 2.20948 2.28142 2.29347 2.30288 2.32340 2.34991 2.36078 2.39257 2.41869 2.44067 2.54071 2.54728 2.56183 2.57781 2.58496 2.59021 2.59977 2.68457 2.70681 2.71979 2.72622 2.73135 2.74283 2.76299 2.77525 2.80285 2.80975 2.84040 2.86324 3.06776 3.06945 3.07219 3.08976 3.09118 3.09656 3.11215 3.11390 3.12255 3.12782 3.14670 3.14732 3.15955 3.16270 3.17354 3.17906 3.18476 3.19339 3.29434 3.30630 3.31008 3.31725 3.32590 3.32611 3.34717 3.36034 3.38816 3.68637 3.69239 3.70264 3.72239 3.72433 3.72866 3.75017 3.75288 3.76390 3.89297 3.90178 3.91203 3.92255 3.92767 3.92917 3.94328 3.95360 3.95689 4.99366 4.99860 5.00751 5.02332 5.02500 5.02685 5.03687 5.04943 5.22619 5.35510 5.37731 5.39568 5.40652 5.41794 5.44385 5.46829 5.47885 5.49374 5.65367 5.65868 5.66686 5.67480 5.67978 5.68154 5.69579 5.74211 5.75201 49.87324 49.87752 49.87976 49.89653 49.91348 49.93029 49.94300 49.94785 49.97950 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 -0.744238 0.319082 0.420308 0.318864 0.382145 0.407224 -0.757137 0.389149 -0.783030 0.350544 0.376621 0.430687 -0.779951 0.416069 -0.742235 0.412608 -0.750902 0.370696 -0.767143 0.400826 0.347937 -0.736551 0.413829 0.315049 -0.710458 0.309183 0.390825 -0.00000 2.8058 -0.6734 -2.9727 4.1428 -75.1599 -71.5008 -45.2305 9.7806 10.8263 -2.9478 -11.1962 -7.5370 18.7332 9.7806 10.8263 -2.9478 53.3592 -32.0504 -10.2146 -20.1118 3.3688 -6.7029 35.2039 6.0443 -25.7710 -3.7213 -2047.2395 -922.1435 -321.7795 35.1522 173.8327 144.7116 -4.5563 37.8534 16.5453 -488.3251 -384.0802 -185.9028 -105.1738 -4.0586 -4.5732 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF185 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3256437 RMSD=9.884e-10 PG=C01 [X(H18O9)] 0 2.2031845158 -2.3851590559 -1.1413219089 0 2.1327425507 -2.6632604806 -2.062833594 0 1.8335161403 -1.4728123733 -1.1176771716 0 -3.2700625897 1.9933095036 0.4391863102 0 -1.4140216876 -1.2608406505 0.4025868304 0 0.1629154037 -0.0186151948 -1.1124770883 0 -0.2487675301 2.8142078757 1.1139760117 0 0.059678829 1.9548948715 1.4649441536 0 -1.6322904206 -0.2647828156 -1.1261907785 0 -2.1410651976 -0.5779201641 -1.8838166203 0 0.3001379912 2.9542983894 0.3146412961 0 -2.0415582596 0.5898062065 -0.8461933455 0 -1.1703755778 -1.6788304064 1.2536109512 0 -0.6140858928 -2.4477733513 1.0010324241 0 -2.5567398771 2.1224290405 -0.197896453 0 -1.7727908642 2.3976030299 0.3364754817 0 1.1079628617 0.1394250018 -0.89840997 0 1.1057052073 0.2026495182 0.0803173405 0 0.6440524941 0.2619687382 1.8632612077 0 -0.0020597647 -0.4813547825 1.7724767883 0 1.2619556623 0.0089497951 2.5596551643 0 0.4574987352 -3.7930545738 0.4575110629 0 1.1179283394 -3.3311152367 -0.1086300397 0 0.9642431243 -4.1600266015 1.1921468157 0 1.2985524894 2.8916720582 -1.2490152789 0 0.7302363199 3.1580663505 -1.9822424409 0 1.2696260599 1.9092405278 -1.2481526993 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2032,-2.3852,-1.1413;2.1327,-2.6633,-2.0628;1.8335,-1.4728,-1.1177;-3.2701,1.9933,.4392;-1.414,-1.2608,.4026;.1629,-.0186,-1.1125;-.2488,2.8142,1.114;.0597,1.9549,1.4649;-1.6323,-.2648,-1.1262;-2.1411,-.5779,-1.8838;.3001,2.9543,.3146;-2.0416,.5898,-.8462;-1.1704,-1.6788,1.2536;-.6141,-2.4478,1.001;-2.5567,2.1224,-.1979;-1.7728,2.3976,.3365;1.108,.1394,-.8984;1.1057,.2026,.0803;.6441,.262,1.8633;-.0021,-.4814,1.7725;1.262,.0089,2.5597;.4575,-3.7931,.4575;1.1179,-3.3311,-.1086;.9642,-4.16,1.1921;1.2986,2.8917,-1.249;.7302,3.1581,-1.9822;1.2696,1.9092,-1.2482; 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 CONF185 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 591.2944498358 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) -0.0246369661 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965135 0.000000 0.984678 1.549201 0.000000 7.185084 7.558707 6.362731 0.000000 4.090468 4.541433 3.592024 3.746428 0.000000 3.124750 3.431843 2.214864 4.270929 2.515010 0.000000 6.175100 6.765085 5.262578 3.202724 4.297664 3.626495 0.000000 5.497573 6.170103 4.643879 3.484370 3.693420 3.247845 0.978129 0.000000 4.382590 4.561301 3.670316 3.198700 1.837643 1.812057 4.051255 3.808374 0.000000 4.763393 4.758794 4.145491 3.644475 2.494517 2.493213 4.906535 4.740530 0.964834 0.000000 5.852454 6.369285 4.899193 3.699371 4.551206 3.300562 0.979724 1.542668 4.021537 4.823822 0.000000 5.191855 5.430234 4.398216 2.265225 2.319083 2.302344 3.464726 3.408815 0.988039 1.565295 3.524472 0.000000 4.197084 4.783147 3.832599 4.307735 0.978939 3.183136 4.588709 3.842090 2.806484 3.463769 4.950753 3.211674 0.000000 3.539861 4.120531 3.380863 5.205103 1.551401 3.312320 5.275856 4.478020 3.213606 3.761698 5.521713 3.831032 0.982104 0.000000 6.623087 6.955003 5.748574 0.965078 3.621174 3.580091 2.743411 3.104634 2.723071 3.210451 3.019346 1.742020 4.298657 5.108628 0.000000 6.392736 6.828046 5.486358 1.554293 3.676588 3.418265 1.760884 2.197129 3.040959 3.730826 2.146490 2.176941 4.221534 5.026122 0.987851 0.000000 2.762615 3.203295 1.781520 4.938943 3.164450 0.981792 3.611769 3.159157 2.779255 3.470129 3.169793 3.181989 3.623268 3.642380 4.225289 3.863037 0.000000 3.064901 3.723082 2.184507 4.741581 2.931669 1.536414 3.118218 2.466116 3.028329 3.874097 2.876703 3.303571 3.177598 3.290918 4.144449 3.628936 0.980770 0.000000 4.297173 5.117361 3.648326 4.510635 2.947573 3.027415 2.805794 1.834707 3.794210 4.743721 3.124922 3.828985 2.725899 3.109510 4.237305 3.568353 2.803044 1.842697 0.000000 4.120412 4.901806 3.564452 4.310623 2.116089 2.926483 3.369751 2.456359 3.332691 4.237116 3.744372 3.487746 1.751608 2.199205 4.145896 3.672327 2.958235 2.135043 0.989056 0.000000 4.507205 5.409841 4.005630 5.382682 3.664173 3.833172 3.498821 2.535856 4.694364 5.627558 3.826259 4.780209 3.235829 3.461838 5.162685 4.456218 3.463950 2.491797 0.964773 1.567732 0.000000 2.754243 3.230327 3.123806 6.883099 3.149240 4.098541 6.677251 5.849111 4.395911 4.750941 6.750700 5.210988 2.784545 1.803744 6.671442 6.581268 4.210228 4.065476 4.295829 3.592727 4.418303 0.000000 1.771741 2.301041 2.232382 6.921276 3.310310 3.590601 6.413082 5.615864 4.242821 4.620867 6.352508 5.089202 3.134020 2.238642 6.576648 6.432153 3.559284 3.538834 4.125914 3.593615 4.277444 0.984922 0.000000 3.182799 3.768368 3.648567 7.507319 3.832079 4.806735 7.079368 6.187481 5.223945 5.651193 7.198935 5.979179 3.273639 2.336548 7.334766 7.157237 4.782925 4.504344 4.484078 3.847486 4.397622 0.964960 1.550075 0.000000 5.354895 5.675865 4.399109 4.952709 5.227735 3.126993 2.825585 3.126969 4.309076 4.926663 1.856280 4.076419 5.766128 6.101686 4.069381 3.491566 2.781027 3.005854 4.126739 4.711509 4.776756 6.950192 6.328996 7.469772 0.000000 5.796902 5.988436 4.838361 4.818959 5.460036 3.342103 3.265464 3.712191 4.246205 4.712924 2.345673 3.945810 6.121980 6.490961 3.880805 3.495698 3.229484 3.623482 4.814842 5.280110 5.552341 7.371897 6.765368 7.980350 0.965179 0.000000 4.396000 4.724028 3.431221 4.843857 4.469488 2.227071 2.950277 2.971019 3.627998 4.268823 2.115273 3.586979 5.008661 5.252692 3.973608 3.464945 1.811271 2.168907 3.575716 4.056641 4.255651 6.007080 5.364965 6.548612 0.982858 1.545767 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:2.8466,1.8696,-.4437;3.0773,2.1381,-1.3416;1.8702,1.743,-.4546;-2.7721,-2.6027,-.6759;.8517,-1.7007,-.3749;.0315,.6083,-.9417;-2.7633,-.0595,1.2708;-1.8461,-.1342,1.6023;-.1988,-1.0133,-1.7169;-.045,-1.2064,-2.6496;-2.7724,.794,.7897;-1.1244,-1.2972,-1.5197;1.3365,-1.9455,.4395;2.2183,-1.5252,.338;-2.7243,-1.677,-.9447;-2.7745,-1.1564,-.1067;.1296,1.3801,-.3429;.0886,.9748,.5493;-.0514,-.1768,1.981;.4959,-.8724,1.5395;.3684,.0095,2.8294;3.7845,-.6604,.1086;3.4987,.2642,-.0745;4.2862,-.6136,.9316;-2.4848,2.3211,-.2256;-2.9054,2.197,-1.0854;-1.544,2.0725,-.3639; 0.9589540 0.5028339 0.4374062 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= 1.07D-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 -688.332730843903 -688.349907545108 -0.017176701205 -688.349983167911 -0.000075622803 -688.349997502749 -0.000014334838 -688.350005337263 -0.000007834514 -688.350005394126 -0.000000056863 -688.350005406639 -0.000000012513 -688.350005406962 -0.000000000323 -688.350005407 8 6.858972632330e+02 -2.809940304654e+03 8.444126308696e+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. PT860S Sat Oct 1 19:51:01 2022 -19.12847 -19.12744 -19.12350 -19.12318 -19.12264 -19.12249 -19.12162 -19.11414 -19.11219 -1.02807 -1.01806 -1.01549 -1.01363 -1.01043 -1.00587 -0.99704 -0.99345 -0.99105 -0.54145 -0.53906 -0.53274 -0.53063 -0.52909 -0.52776 -0.52434 -0.52020 -0.51884 -0.44264 -0.42780 -0.42423 -0.40534 -0.40000 -0.39259 -0.38932 -0.38360 -0.37052 -0.33048 -0.32992 -0.32526 -0.32391 -0.32292 -0.32259 -0.31942 -0.31562 -0.31408 0.00300 0.03285 0.04750 0.04962 0.06774 0.06941 0.09552 0.10014 0.10734 0.11677 0.12238 0.12472 0.13310 0.13992 0.14981 0.15338 0.15824 0.16098 0.16983 0.17156 0.17408 0.18009 0.19175 0.19912 0.20213 0.20996 0.21621 0.22164 0.23102 0.23300 0.23502 0.23951 0.25150 0.25820 0.26006 0.26554 0.27200 0.27874 0.28037 0.28179 0.28573 0.29093 0.29328 0.30131 0.32478 0.34281 0.35599 0.36977 0.37779 0.41390 0.41802 0.44121 0.45804 0.47509 0.48160 0.48740 0.49925 0.50571 0.50918 0.52228 0.53763 0.54142 0.54506 0.54991 0.55795 0.56521 0.56654 0.58044 0.58630 0.59342 0.59812 0.61291 0.61926 0.63402 0.64434 0.66407 0.67012 0.68085 0.68515 0.70678 0.71671 0.71998 0.73165 0.73871 0.75017 0.76324 0.77327 0.78514 0.79739 0.80754 0.82001 0.82565 0.83140 0.84563 0.84687 0.85435 0.86481 0.86933 0.88130 0.89003 0.89863 0.89906 0.90744 0.92471 0.92895 0.93581 0.93627 0.94488 0.95083 0.96008 0.96474 0.97232 0.98724 0.99138 0.99293 1.00492 1.01457 1.01983 1.02746 1.02931 1.04769 1.04972 1.05283 1.05929 1.06793 1.07475 1.08160 1.08937 1.09275 1.10451 1.12144 1.12738 1.13674 1.14261 1.15239 1.16051 1.16354 1.17144 1.17943 1.18553 1.21621 1.21739 1.23097 1.23903 1.25087 1.26220 1.27634 1.28874 1.30117 1.31870 1.32337 1.33768 1.34197 1.34845 1.35745 1.36942 1.38173 1.38354 1.40837 1.41242 1.43074 1.44700 1.45194 1.48383 1.49653 1.51021 1.52012 1.52843 1.53303 1.55237 1.55954 1.57547 1.58781 1.58949 1.59641 1.60893 1.61609 1.63122 1.64867 1.66223 1.66797 1.68600 1.73842 1.75374 1.80525 1.83337 1.84068 1.85557 1.87026 1.88722 1.90675 1.93247 2.03231 2.05217 2.07513 2.09248 2.12961 2.18380 2.20123 2.22683 2.23649 2.24222 2.27227 2.30245 2.30618 2.35242 2.38746 2.68381 2.69488 2.71181 2.73236 2.73872 2.74925 2.76041 2.76793 2.79183 2.82127 2.82875 2.84494 2.86241 2.87408 2.89451 2.94225 2.96033 3.01695 3.09479 3.12068 3.13162 3.14634 3.15046 3.17272 3.17795 3.19485 3.22135 3.24344 3.24779 3.26152 3.27819 3.28294 3.29195 3.30212 3.31974 3.32570 3.33595 3.34549 3.36079 3.37899 3.40037 3.42142 3.42621 3.42977 3.44080 3.45103 3.46172 3.46865 3.48780 3.49025 3.49501 3.50228 3.50633 3.51210 3.52926 3.54106 3.55284 3.56933 3.58319 3.60496 3.61331 3.62028 3.76324 3.77538 3.82306 3.83241 3.84750 3.85262 3.87850 3.94223 3.95666 3.99858 4.01067 4.01874 4.04023 4.05539 4.06702 4.07363 4.11317 4.13874 4.14908 4.15774 4.17028 4.18287 4.19040 4.20100 4.21495 4.22883 4.24345 4.25284 4.30199 4.33715 4.33852 4.34892 4.35773 4.36441 4.38967 4.40747 4.43247 4.63019 4.64027 4.64580 4.64750 4.66082 4.66128 4.72525 4.75018 4.77968 4.83927 4.84748 4.85625 4.86412 4.88143 4.89128 4.90424 4.91709 4.93929 5.01535 5.02674 5.03437 5.03819 5.04632 5.06257 5.07411 5.14105 5.14948 5.15909 5.16091 5.18700 5.19589 5.19907 5.22383 5.24214 5.24930 5.27995 5.28592 5.28858 5.29363 5.30613 5.31427 5.32945 5.34041 5.34509 5.34854 5.36275 5.37450 5.38306 5.39407 5.40588 5.41409 5.41862 5.42411 5.42797 5.43565 5.43677 5.44726 5.46558 5.46915 5.50085 5.52777 5.53769 5.56391 5.57901 5.58294 5.58748 5.59294 5.59379 5.59993 5.60391 5.61198 5.61684 5.63544 5.66688 5.67611 5.70140 5.72382 5.73015 5.73982 5.74673 5.76127 5.79535 5.80776 5.84455 5.86269 5.89194 5.90333 5.93533 5.95191 6.00417 6.92676 6.93386 6.94583 6.95245 6.96760 6.98960 6.99170 6.99408 7.00696 7.00963 7.02045 7.04479 7.05062 7.07710 7.09712 7.10277 7.10880 7.17325 14.35603 14.36959 14.37631 14.37994 14.38146 14.38422 14.38651 14.39124 14.39635 14.39849 14.40208 14.40573 14.40942 14.41525 14.41822 14.43832 14.44183 14.45083 14.45319 14.45832 14.46394 14.46901 14.48021 14.49083 14.49788 14.50905 14.56234 14.66630 14.66885 14.67151 14.67750 14.68470 14.68732 14.69588 14.70737 14.76714 15.05822 15.06131 15.06363 15.06691 15.06756 15.07278 15.07924 15.08234 15.08617 50.00543 50.01305 50.01505 50.02183 50.03327 50.03798 50.06777 50.07474 50.10274 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 -0.807468 0.298307 0.501823 0.296416 0.427592 0.416410 -0.833406 0.413594 -0.761431 0.306904 0.416706 0.473925 -0.879795 0.462596 -0.807143 0.498538 -0.796012 0.392299 -0.756493 0.463888 0.292921 -0.780635 0.483444 0.292742 -0.758795 0.283792 0.459282 -0.00000 2.6703 -0.6559 -2.8416 3.9542 -73.8211 -70.5094 -45.0047 9.3667 10.4751 -2.7155 -10.7093 -7.3977 18.1070 9.3667 10.4751 -2.7155 50.9280 -31.1236 -9.9780 -19.5965 3.5214 -6.2835 34.0270 5.5292 -24.4213 -3.9138 -2023.9711 -911.9691 -320.9260 30.9629 168.3122 139.2199 -3.6399 36.8346 16.8884 -480.2545 -379.6139 -185.6713 -101.4909 -4.0129 -3.6885 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF185 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3500054 RMSD=8.008e-09 Dipole=-0.4074409,-1.2175165,-0.8785538 Quadrupole=0.8651325,-12.5934325,11.7282999,-7.0669019,6.9747471,-1.9043369 PG=C01 [X(H18O9)] 0 2.2031845158 -2.3851590559 -1.1413219089 0 2.1327425507 -2.6632604806 -2.062833594 0 1.8335161403 -1.4728123733 -1.1176771716 0 -3.2700625897 1.9933095036 0.4391863102 0 -1.4140216876 -1.2608406505 0.4025868304 0 0.1629154037 -0.0186151948 -1.1124770883 0 -0.2487675301 2.8142078757 1.1139760117 0 0.059678829 1.9548948715 1.4649441536 0 -1.6322904206 -0.2647828156 -1.1261907785 0 -2.1410651976 -0.5779201641 -1.8838166203 0 0.3001379912 2.9542983894 0.3146412961 0 -2.0415582596 0.5898062065 -0.8461933455 0 -1.1703755778 -1.6788304064 1.2536109512 0 -0.6140858928 -2.4477733513 1.0010324241 0 -2.5567398771 2.1224290405 -0.197896453 0 -1.7727908642 2.3976030299 0.3364754817 0 1.1079628617 0.1394250018 -0.89840997 0 1.1057052073 0.2026495182 0.0803173405 0 0.6440524941 0.2619687382 1.8632612077 0 -0.0020597647 -0.4813547825 1.7724767883 0 1.2619556623 0.0089497951 2.5596551643 0 0.4574987352 -3.7930545738 0.4575110629 0 1.1179283394 -3.3311152367 -0.1086300397 0 0.9642431243 -4.1600266015 1.1921468157 0 1.2985524894 2.8916720582 -1.2490152789 0 0.7302363199 3.1580663505 -1.9822424409 0 1.2696260599 1.9092405278 -1.2481526993