Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF23 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:-.5008,-2.3501,.3498;-1.2834,-1.9473,-.063;-.3546,-1.7925,1.1391;-3.4441,-.7255,-.8991;-.3715,1.8362,-1.6472;.5965,-.7461,-2.0348;2.1899,.9226,-.1746;3.0045,1.1914,-.6119;-1.7879,1.249,.9531;-1.2082,.7084,1.5216;1.8857,.1063,-.6555;-1.1789,1.721,.3458;-.0808,2.402,-.9122;.7547,1.9863,-.6268;-2.4905,-.655,-.7916;-2.3355,.0618,-.1245;1.2404,-1.2017,-1.4635;.6788,-1.6574,-.7983;-.8182,.305,-2.7094;-1.5152,-.0621,-2.1234;-1.1696,.2552,-3.6035;2.4379,.0237,2.3717;2.4329,.3871,1.4578;2.8369,-.8477,2.2811;-.1867,-.5305,2.4229;-.4543,-.7871,3.3109;.7782,-.323,2.4779; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211473/Gau-37995.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211473/" 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 CONF23 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 5 5 6 6 7 7 7 7 9 9 9 10 11 12 13 15 15 17 19 19 22 22 22 25 25 2 3 18 15 25 15 13 19 17 19 8 11 14 23 10 12 16 25 17 13 14 16 20 18 20 21 23 24 27 26 27 0.9722 0.9774 1.786 1.9126 1.808 0.9621 0.972 1.9163 0.9739 1.8871 0.9629 0.995 1.8427 1.7351 0.9755 0.9811 1.6942 1.8414 1.6674 1.8034 0.9759 0.9914 1.754 0.9826 0.9818 0.962 0.9835 0.9627 1.6989 0.9623 0.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 13 17 8 8 8 11 11 14 10 10 12 5 5 12 2 2 2 4 4 16 6 6 11 5 5 5 6 6 20 23 23 24 3 3 3 10 10 26 1 1 1 2 5 6 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 3 18 18 15 19 19 11 14 23 14 23 23 12 16 16 12 14 14 4 16 20 16 20 20 11 18 18 6 20 21 20 21 21 24 27 27 10 26 27 26 27 27 103.1177 95.6211 101.481 161.7711 162.5374 164.9885 105.5615 112.7284 113.2593 96.708 104.1428 121.2033 104.981 100.0514 98.2869 97.2158 103.2501 98.996 128.209 97.6709 99.5941 106.4428 119.4137 100.3433 99.9662 103.6653 104.8854 94.1375 97.6691 129.9179 96.3471 125.2548 106.0296 104.4235 97.3878 103.0625 94.046 116.3121 106.0641 118.4741 115.3115 106.0284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 9 7 9 7 9 1 15 7 22 1 9 7 9 7 9 1 15 7 22 3 10 11 12 14 16 18 20 23 27 3 10 11 12 14 16 18 20 23 27 25 25 17 13 13 15 17 19 22 25 25 25 17 13 13 15 17 19 22 25 5 2 5 1 1 1 12 12 1 5 5 2 5 1 1 1 12 12 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.7756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.0991 175.3007 173.9341 170.7803 173.2537 174.5092 169.9494 172.0465 174.2797 176.7931 181.0093 181.9589 175.3583 184.3657 187.6221 184.3511 171.4063 183.0676 176.316 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 18 2 2 3 3 2 2 2 18 18 18 1 1 1 19 19 13 13 13 19 19 17 17 17 8 8 11 11 23 23 8 8 14 14 23 23 8 8 11 11 14 14 10 10 16 16 10 10 10 12 12 12 12 12 12 16 16 16 2 2 2 4 4 4 16 16 16 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 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 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 2 2 17 17 17 17 25 25 25 25 25 25 15 15 15 13 13 19 19 19 17 17 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 13 13 13 13 15 15 15 15 15 15 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 15 15 6 11 6 11 10 26 27 10 26 27 4 16 20 12 14 6 20 21 11 18 5 20 21 5 12 5 12 5 12 6 18 6 18 6 18 24 27 24 27 24 27 5 14 5 14 2 4 20 2 4 20 3 26 27 3 26 27 5 6 21 5 6 21 5 6 21 3 10 26 3 10 26 49.2235 -53.9735 -2.334 100.6196 -106.4184 -3.4649 -19.2865 104.1821 -136.0665 77.6692 -158.8622 -39.1108 -157.6243 -39.6218 62.2958 -53.5591 47.4952 -36.9777 60.0057 178.4267 -56.5173 51.6108 47.3399 -50.8626 -165.6256 91.0363 -170.7725 -17.7758 80.4154 -126.6058 -28.4146 -97.1747 156.3215 18.1077 -88.3961 141.8041 35.3004 -73.2184 -177.2883 41.0774 -62.9925 146.0834 42.0135 106.5751 2.3644 5.1866 -99.024 -6.6793 127.7131 -106.7764 99.4112 -126.1964 -0.6859 -86.9697 151.7213 21.6528 12.8923 -108.4167 121.5148 -100.3026 -6.1379 123.5995 113.5846 -152.2507 -22.5133 -1.656 92.5087 -137.7538 64.2407 -35.9087 -171.171 -41.8154 -141.9648 82.7729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 315 A 306 A 468 315 615.0093359409 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.56D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 23 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00185 0.00329 0.00423 0.00471 0.00510 0.00603 0.00707 0.00896 0.00990 0.01248 0.01456 0.01701 0.01826 0.01982 0.02456 0.02673 0.02866 0.03214 0.03538 0.03851 0.03968 0.04148 0.04258 0.04317 0.04527 0.04668 0.04717 0.04783 0.04929 0.05044 0.05220 0.05431 0.05511 0.05687 0.05755 0.05913 0.06171 0.06351 0.06467 0.06643 0.06668 0.06797 0.06818 0.06920 0.07141 0.07267 0.07568 0.07834 0.08397 0.08526 0.09277 0.09459 0.10416 0.11898 0.12920 0.13446 0.38870 0.40841 0.41709 0.45615 0.47629 0.47909 0.48668 0.49353 0.49651 0.50037 0.50811 0.50985 0.52611 0.54905 0.54947 0.55002 0.55042 0.56469 -1.76305883e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 1.84533 1.85148 3.42803 3.55967 3.43250 1.82318 1.84745 3.50805 1.84739 3.51952 1.82413 1.87374 3.50531 3.32131 1.85039 1.85687 3.29777 3.46021 3.25972 3.44143 1.84847 1.87087 3.38441 1.85836 1.85740 1.82304 1.86105 1.82374 3.29581 1.82360 1.86632 1.81367 1.67389 1.80466 2.86808 2.92303 2.91078 1.85059 2.03169 2.02519 1.62972 1.90819 1.96707 1.83352 1.77822 1.72980 1.68835 1.81316 1.78514 2.20997 1.63546 1.73407 1.85912 2.15485 1.75367 1.77206 1.80715 1.84533 1.53707 1.77999 2.23387 1.74632 2.21849 1.86037 1.83698 1.76317 1.91953 1.53372 2.09713 1.95240 2.07787 1.93517 1.85473 3.02519 3.03489 3.01705 3.06174 2.95219 2.99333 3.03824 2.89406 3.05774 3.01721 3.11956 3.12036 3.19707 3.02994 3.21509 3.29369 3.23069 2.95361 3.24568 3.11968 0.87616 -0.96351 0.01450 1.84153 -1.82065 0.00638 -0.33859 1.78850 -2.27211 1.37577 -2.78033 -0.55775 -2.67195 -0.68619 1.08122 -0.67919 1.14410 -0.91239 0.83072 2.96744 -1.23061 0.68045 1.02323 -0.75407 -2.84595 1.58063 -2.99042 -0.30672 1.40542 -2.24188 -0.52975 -1.72337 2.69660 0.33039 -1.53282 2.31501 0.45180 -0.98917 -2.97554 1.12446 -0.86191 2.88715 0.90077 1.82977 -0.00755 0.02002 -1.81730 -0.18578 2.08463 -1.91846 1.67248 -2.34030 -0.06020 -1.50636 2.63532 0.44545 0.26754 -1.87396 2.21936 -1.61259 -0.07321 2.27828 2.07892 -2.66489 -0.31339 0.03352 1.57289 -2.35880 0.80159 -0.83698 -3.13244 -1.11939 -2.75796 1.22976 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00007 0.00015 -0.00014 -0.00085 0.00000 0.00004 -0.00068 0.00003 -0.00032 -0.00000 0.00000 -0.00000 -0.00066 -0.00002 0.00004 0.00036 0.00019 0.00001 -0.00086 -0.00000 -0.00003 -0.00031 -0.00000 0.00005 0.00000 0.00007 0.00001 -0.00012 0.00001 0.00003 0.00003 0.00018 -0.00018 -0.00021 -0.00025 -0.00002 0.00006 0.00019 -0.00005 -0.00016 0.00018 -0.00020 -0.00001 -0.00003 0.00004 0.00048 -0.00002 0.00011 0.00017 0.00028 -0.00004 0.00005 -0.00041 0.00016 -0.00028 -0.00005 -0.00003 0.00020 -0.00002 -0.00024 0.00008 -0.00002 0.00005 -0.00014 0.00024 -0.00031 0.00008 0.00006 0.00000 0.00000 -0.00013 -0.00001 0.00028 -0.00011 0.00032 -0.00022 0.00003 -0.00034 0.00006 0.00005 -0.00030 -0.00009 0.00000 0.00012 0.00020 0.00001 0.00021 0.00031 0.00016 0.00005 -0.00036 -0.00004 -0.00001 0.00012 0.00018 -0.00015 0.00012 -0.00021 -0.00013 -0.00003 -0.00005 0.00008 0.00018 0.00016 -0.00074 -0.00037 -0.00017 0.00055 0.00080 -0.00073 -0.00060 -0.00073 -0.00001 -0.00015 -0.00003 -0.00004 -0.00018 -0.00020 0.00032 -0.00018 0.00033 -0.00027 0.00024 -0.00005 0.00008 0.00018 0.00031 -0.00003 0.00010 -0.00047 -0.00009 -0.00039 -0.00001 -0.00061 -0.00023 -0.00023 -0.00033 -0.00017 -0.00027 0.00021 0.00058 0.00024 0.00017 0.00054 0.00020 0.00010 0.00000 0.00011 0.00012 0.00003 0.00014 -0.00018 0.00003 0.00012 0.00013 0.00034 0.00043 0.00011 0.00032 0.00042 0.00028 0.00026 0.00035 0.00044 0.00043 0.00051 -0.00001 -0.00000 0.00018 0.00015 0.00004 0.00001 -0.00001 0.00020 0.00003 -0.00040 0.00001 0.00005 -0.00010 -0.00036 0.00002 0.00001 -0.00000 -0.00021 -0.00003 -0.00006 0.00002 0.00001 -0.00009 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00009 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-0.00006 0.00001 0.00006 -0.00010 -0.00003 0.00002 -0.00013 0.00002 0.00005 -0.00033 -0.00018 -0.00015 -0.00022 -0.00007 -0.00005 -0.00005 -0.00011 -0.00010 -0.00019 -0.00025 -0.00024 0.00001 0.00007 0.00032 0.00000 -0.00080 0.00001 0.00003 -0.00048 0.00006 -0.00072 0.00001 0.00005 -0.00010 -0.00103 0.00000 0.00005 0.00036 -0.00002 -0.00003 -0.00092 0.00002 -0.00002 -0.00040 -0.00001 0.00007 0.00001 0.00011 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00020 -0.00014 -0.00019 -0.00026 -0.00004 -0.00002 0.00026 -0.00008 -0.00035 0.00022 -0.00006 0.00001 -0.00003 0.00001 0.00043 -0.00012 0.00021 0.00047 0.00019 -0.00020 0.00003 -0.00047 0.00014 -0.00050 -0.00006 -0.00009 0.00034 -0.00010 -0.00030 0.00005 -0.00000 0.00004 -0.00011 0.00039 -0.00018 0.00013 -0.00004 0.00010 0.00000 -0.00024 0.00003 0.00012 -0.00007 0.00086 0.00001 -0.00026 -0.00029 0.00005 0.00017 -0.00044 -0.00000 0.00009 -0.00004 -0.00002 -0.00005 0.00010 0.00032 0.00020 0.00026 -0.00015 -0.00013 0.00019 0.00028 0.00011 -0.00048 0.00006 -0.00052 -0.00003 0.00007 0.00015 0.00017 0.00027 0.00035 -0.00089 -0.00050 -0.00035 0.00075 0.00107 -0.00079 -0.00067 -0.00093 0.00038 0.00009 -0.00027 -0.00022 -0.00033 -0.00054 -0.00012 -0.00031 0.00011 -0.00034 0.00008 -0.00021 -0.00005 0.00010 0.00026 0.00011 0.00026 0.00011 0.00030 0.00013 0.00032 -0.00027 -0.00009 -0.00036 -0.00037 -0.00034 -0.00035 0.00015 0.00081 0.00034 0.00013 0.00079 0.00032 0.00004 0.00001 0.00017 0.00003 -0.00000 0.00016 -0.00031 0.00005 0.00017 -0.00020 0.00016 0.00028 -0.00011 0.00025 0.00037 0.00023 0.00015 0.00025 0.00025 0.00017 0.00027 1.84534 1.85155 3.42835 3.55967 3.43170 1.82318 1.84748 3.50757 1.84745 3.51880 1.82414 1.87379 3.50521 3.32029 1.85039 1.85692 3.29813 3.46019 3.25970 3.44051 1.84849 1.87085 3.38400 1.85835 1.85746 1.82304 1.86116 1.82375 3.29578 1.82361 1.86634 1.81368 1.67409 1.80452 2.86789 2.92277 2.91075 1.85056 2.03195 2.02511 1.62937 1.90840 1.96701 1.83353 1.77819 1.72981 1.68878 1.81303 1.78535 2.21044 1.63565 1.73387 1.85915 2.15437 1.75380 1.77155 1.80708 1.84524 1.53741 1.77988 2.23358 1.74638 2.21849 1.86041 1.83687 1.76356 1.91935 1.53384 2.09709 1.95251 2.07787 1.93494 1.85476 3.02530 3.03481 3.01791 3.06175 2.95193 2.99304 3.03830 2.89423 3.05731 3.01721 3.11965 3.12032 3.19704 3.02989 3.21519 3.29401 3.23089 2.95387 3.24553 3.11955 0.87635 -0.96324 0.01461 1.84105 -1.82059 0.00585 -0.33862 1.78857 -2.27196 1.37594 -2.78005 -0.55740 -2.67284 -0.68670 1.08088 -0.67845 1.14517 -0.91318 0.83005 2.96651 -1.23023 0.68055 1.02296 -0.75430 -2.84629 1.58009 -2.99054 -0.30703 1.40553 -2.24222 -0.52967 -1.72358 2.69655 0.33049 -1.53256 2.31511 0.45206 -0.98905 -2.97524 1.12460 -0.86160 2.88687 0.90068 1.82941 -0.00792 0.01968 -1.81765 -0.18563 2.08544 -1.91812 1.67261 -2.33951 -0.05988 -1.50633 2.63533 0.44562 0.26757 -1.87396 2.21952 -1.61290 -0.07316 2.27845 2.07872 -2.66472 -0.31311 0.03341 1.57315 -2.35843 0.80182 -0.83682 -3.13219 -1.11914 -2.75779 1.23003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001643 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.812485e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 5 5 6 6 7 7 7 7 9 9 9 10 11 12 13 15 15 17 19 19 22 22 22 25 25 2 3 18 15 25 15 13 19 17 19 8 11 14 23 10 12 16 25 17 13 14 16 20 18 20 21 23 24 27 26 27 0.9765 0.9798 1.814 1.8837 1.8164 0.9648 0.9776 1.8564 0.9776 1.8624 0.9653 0.9915 1.8549 1.7576 0.9792 0.9826 1.7451 1.8311 1.725 1.8211 0.9782 0.99 1.791 0.9834 0.9829 0.9647 0.9848 0.9651 1.7441 0.965 0.9876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 13 17 8 8 8 11 11 14 10 10 12 5 5 12 2 2 2 4 4 16 6 6 11 5 5 5 6 6 20 23 23 24 3 3 3 10 10 26 1 1 1 2 5 6 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 3 18 18 15 19 19 11 14 23 14 23 23 12 16 16 12 14 14 4 16 20 16 20 20 11 18 18 6 20 21 20 21 21 24 27 27 10 26 27 26 27 27 103.9157 95.9071 103.3992 164.329 167.4773 166.7756 106.0308 116.4075 116.0347 93.3758 109.3311 112.705 105.0529 101.8844 99.1101 96.7356 103.8862 102.2809 126.622 93.7047 99.355 106.5195 123.4636 100.4777 101.5313 103.5419 105.7298 88.0675 101.9857 127.9914 100.057 127.1103 106.5911 105.2512 101.0221 109.9809 87.8754 120.1566 111.8645 119.0531 110.8773 106.2682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 9 7 9 7 9 1 15 7 22 1 9 7 9 7 9 1 15 7 3 10 11 12 14 16 18 20 23 27 3 10 11 12 14 16 18 20 23 25 25 17 13 13 15 17 19 22 25 25 25 17 13 13 15 17 19 22 5 2 5 1 1 1 12 12 1 5 5 2 5 1 1 1 12 12 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.3305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.8863 172.8641 175.4249 169.1482 171.5054 174.0784 165.8175 175.1957 172.8732 178.7378 178.7836 183.1783 173.6027 184.2113 188.7145 185.1049 169.2294 185.9636 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 18 2 2 3 3 2 2 2 18 18 18 1 1 1 19 19 13 13 13 19 19 17 17 17 8 8 11 11 23 23 8 8 14 14 23 23 8 8 11 11 14 14 10 10 16 16 10 10 10 12 12 12 12 12 12 16 16 16 2 2 2 4 4 4 16 16 16 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 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 15 15 15 15 15 15 15 15 15 22 22 22 22 22 2 2 17 17 17 17 25 25 25 25 25 25 15 15 15 13 13 19 19 19 17 17 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 13 13 13 13 15 15 15 15 15 15 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 25 25 25 25 25 15 15 6 11 6 11 10 26 27 10 26 27 4 16 20 12 14 6 20 21 11 18 5 20 21 5 12 5 12 5 12 6 18 6 18 6 18 24 27 24 27 24 27 5 14 5 14 2 4 20 2 4 20 3 26 27 3 26 27 5 6 21 5 6 21 5 6 21 3 10 26 3 10 50.2004 -55.2052 0.8308 105.512 -104.3158 0.3654 -19.3998 102.4734 -130.1824 78.8257 -159.3011 -31.9569 -153.0912 -39.316 61.9496 -38.915 65.5524 -52.2759 47.5967 170.022 -70.5086 38.9872 58.627 -43.2051 -163.0612 90.5633 -171.3384 -17.5737 80.5245 -128.4504 -30.3522 -98.7419 154.5041 18.9297 -87.8243 132.6402 25.8861 -56.6751 -170.4859 64.4268 -49.3839 165.4213 51.6105 104.8381 -0.4325 1.1468 -104.1238 -10.6445 119.4404 -109.9197 95.8259 -134.0893 -3.4494 -86.3083 150.9926 25.5226 15.329 -107.3701 127.16 -92.3948 -4.1948 130.5359 119.1133 -152.6867 -17.956 1.9203 90.1202 -135.1491 45.9278 -47.9552 -179.4758 -64.1365 -158.0195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264969683 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:-.5008,-2.3501,.3498;-1.2834,-1.9473,-.063;-.3546,-1.7925,1.1391;-3.4441,-.7255,-.8991;-.3715,1.8362,-1.6472;.5965,-.7461,-2.0348;2.1899,.9226,-.1746;3.0045,1.1914,-.6119;-1.7879,1.249,.9531;-1.2082,.7084,1.5216;1.8857,.1063,-.6555;-1.1789,1.721,.3458;-.0808,2.402,-.9122;.7547,1.9863,-.6268;-2.4906,-.655,-.7916;-2.3355,.0618,-.1245;1.2404,-1.2017,-1.4635;.6788,-1.6574,-.7983;-.8182,.305,-2.7094;-1.5152,-.0621,-2.1234;-1.1696,.2552,-3.6035;2.4379,.0237,2.3717;2.4329,.3871,1.4578;2.8369,-.8477,2.2811;-.1867,-.5305,2.4229;-.4543,-.7871,3.3109;.7782,-.323,2.4779; 0.000000 0.972162 0.000000 0.977393 1.526987 0.000000 3.586323 2.619212 3.851929 0.000000 4.640093 4.201914 4.575115 4.069766 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0.6379088 0.5541219 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.74D-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 5.36883950e-01 1.99045238e-01 -8.69860898e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001511577 -0.002766009 -0.000668820 -0.002947224 0.001573029 -0.001896244 0.000213814 0.001700088 0.002666564 -0.002667887 -0.000353872 -0.000292248 -0.000971754 -0.002233219 -0.002857424 -0.001989477 0.001724262 -0.002107365 -0.001078247 0.001158444 0.001352387 0.002312733 0.001131498 -0.000972012 -0.002057973 0.001503865 0.000404259 0.001721603 -0.002087617 0.002156815 0.000192458 0.000087634 -0.000296339 0.001045963 0.001252195 -0.000815343 -0.001543573 0.002724617 0.001029443 0.003221668 -0.000999395 0.001091364 0.001781915 -0.001935052 -0.000674774 -0.000479142 0.000243571 0.000658082 0.001974992 -0.001275654 -0.000480807 -0.000885001 -0.001452003 0.000905736 0.003369312 0.001429186 0.000828044 -0.002196366 -0.001248498 0.001181677 -0.000750717 0.000012301 -0.002716634 0.000210482 0.001360631 0.002556149 0.000031348 0.000891950 -0.002669990 0.002024233 -0.002443174 0.000525785 -0.001507923 0.000260421 -0.001891797 -0.001144386 -0.000664951 0.002576724 0.000607571 0.000405752 0.000406770 0.003369312 0.001627309 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330414746194 -688.330415343085 -0.000000596891 -688.330415334791 0.000000008294 -688.330415355431 -0.000000020639 -688.330415355544 -0.000000000114 -688.330415355551 -0.000000000007 -688.330415356 6 6.859662029168e+02 -2.847809230311e+03 8.634237900218e+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) PT8015.100S Sat Oct 1 06:26:14 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 -0.725880 0.350916 0.388554 0.345339 0.361365 0.367985 -0.783319 0.340098 -0.779652 0.386520 0.438095 0.395750 -0.732526 0.376553 -0.773750 0.419094 -0.762245 0.392382 -0.757985 0.401678 0.355897 -0.732084 0.421645 0.313357 -0.795846 0.345182 0.442876 -0.00000 -19.12969 -19.12881 -19.12813 -19.12810 -19.12433 -19.11424 -19.11324 -19.11306 -19.11218 -1.02862 -1.02266 -1.01939 -1.01120 -1.00828 -1.00658 -0.99776 -0.99387 -0.98841 -0.54890 -0.54117 -0.53675 -0.53290 -0.53052 -0.52554 -0.52207 -0.52085 -0.51836 -0.43896 -0.43205 -0.41296 -0.40948 -0.40429 -0.39328 -0.39051 -0.38297 -0.36802 -0.33118 -0.32902 -0.32649 -0.32404 -0.32305 -0.31944 -0.31617 -0.31422 -0.31215 0.00545 0.03612 0.04606 0.06633 0.07101 0.07633 0.09585 0.10479 0.10794 0.11780 0.11889 0.12877 0.14350 0.14769 0.15012 0.15793 0.15914 0.16865 0.17230 0.18408 0.18807 0.19496 0.20614 0.20890 0.21473 0.21599 0.22220 0.23361 0.23558 0.23736 0.24629 0.25653 0.25797 0.26488 0.27127 0.27373 0.27678 0.28003 0.28574 0.28967 0.29415 0.29949 0.30594 0.31705 0.33587 0.34927 0.36831 0.42235 0.43890 0.45532 0.45953 0.47186 0.49264 0.50812 0.51498 0.52273 0.53010 0.54029 0.55793 0.56985 0.57307 0.58056 0.58630 0.59902 0.61488 0.62995 0.63971 0.64798 0.65076 0.66246 0.66913 0.68822 0.92839 0.94549 0.95129 0.96452 0.97082 0.98864 0.99550 1.01205 1.02368 1.02557 1.03138 1.03791 1.04680 1.04950 1.05976 1.06426 1.08031 1.08253 1.08572 1.09298 1.09705 1.11080 1.11656 1.12262 1.13910 1.14783 1.16387 1.22227 1.23436 1.24433 1.26981 1.28173 1.28848 1.29389 1.30805 1.31760 1.32777 1.33508 1.35544 1.36408 1.36947 1.38975 1.41110 1.42276 1.42535 1.44474 1.45394 1.47608 1.48731 1.50121 1.50524 1.55461 1.56402 1.57200 1.58957 1.59445 1.61180 1.62458 1.62692 1.63968 1.66262 1.68161 1.69640 1.70514 1.72782 1.76291 1.77909 1.78418 1.79645 1.81869 1.82642 1.86193 2.02049 2.04267 2.04661 2.04896 2.05656 2.18730 2.21375 2.26088 2.28530 2.30944 2.33060 2.34255 2.35586 2.36136 2.38997 2.39601 2.44321 2.47495 2.52779 2.54643 2.57136 2.57885 2.61034 2.67429 2.68286 2.69432 2.71702 2.72845 2.73529 2.75474 2.77175 2.79988 2.81563 2.83083 2.83416 2.86621 3.06640 3.07782 3.08579 3.09095 3.09200 3.09551 3.10715 3.11527 3.13071 3.13987 3.14415 3.15121 3.15909 3.16531 3.16892 3.17247 3.18425 3.21632 3.29804 3.29865 3.31577 3.32333 3.33649 3.34904 3.35559 3.37121 3.38498 3.67781 3.68452 3.70332 3.70739 3.71962 3.72811 3.74262 3.74889 3.77557 3.90362 3.91036 3.91543 3.92500 3.93552 3.93762 3.94504 3.95886 3.96868 4.99855 5.00412 5.02075 5.02418 5.03536 5.04358 5.05292 5.07236 5.08418 5.35402 5.39236 5.40827 5.43226 5.43730 5.46240 5.47098 5.51185 5.53243 5.64575 5.65274 5.66861 5.67515 5.67810 5.70959 5.71542 5.75973 5.77814 49.87641 49.91061 49.91566 49.92230 49.92412 49.93293 49.93457 49.94511 49.97743 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 -0.745405 0.359025 0.393410 0.352598 0.374437 0.366856 -0.763891 0.340357 -0.787779 0.396164 0.422696 0.395952 -0.752661 0.376767 -0.760769 0.404708 -0.760791 0.387139 -0.753160 0.392737 0.366619 -0.745137 0.423017 0.320544 -0.784098 0.346465 0.434199 0.00000 3.09439576e-01 5.84916205e-02 -7.52507907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7865 0.1487 -1.9127 2.0734 -32.6126 -49.1685 -88.9826 0.3758 6.4406 5.8124 24.3086 7.7527 -32.0613 0.3758 6.4406 5.8124 55.9221 -0.3129 -2.3787 -17.3328 7.5228 -31.8614 -13.1479 -1.0102 -0.0517 0.3120 -917.9307 -683.9323 -805.0710 -33.1355 124.2181 19.1080 54.3652 -2.6562 7.2665 -188.5139 -314.8677 -337.8990 31.6941 -2.7249 5.9275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3304154 5.565E-9 1.762E-5 12.6750094,-21.9064349,9.2314255,4.210666,7.4040888,-8.3827432 C01 [X(H18O9)] -0.0045075 -0.7122542 -0.3976379 0.000007530 -0.000005018 -0.000015983 0.000012774 0.000003341 0.000011251 -0.000003333 -0.000008802 0.000005462 -0.000006673 0.000019654 -0.000015820 0.000039058 0.000007387 -0.000003155 -0.000036515 0.000016282 -0.000019902 0.000004394 0.000033837 0.000058667 0.000005996 -0.000003950 -0.000004136 -0.000010289 0.000003080 0.000009074 0.000016730 -0.000017919 0.000014143 -0.000032106 0.000003457 -0.000029704 -0.000001748 0.000003109 -0.000012272 -0.000058082 0.000007968 0.000033832 0.000009973 -0.000010900 -0.000016106 -0.000006972 -0.000032959 0.000004423 0.000002773 -0.000003795 0.000007743 0.000027095 -0.000016682 0.000003042 0.000012029 0.000010309 -0.000008790 0.000017071 -0.000009738 0.000006805 -0.000008656 -0.000005904 0.000017907 -0.000006139 0.000014042 -0.000001505 -0.000013150 -0.000008821 0.000008208 0.000017594 0.000015185 -0.000044742 0.000010845 0.000001609 -0.000000478 0.000009738 -0.000007498 -0.000004108 -0.000002700 -0.000017230 -0.000003529 -0.000007238 0.000009954 -0.000000327 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:-.5901,-2.3146,.2888;-1.3723,-1.8973,-.1206;-.4377,-1.7852,1.0991;-3.5629,-.7661,-.8748;-.2948,1.7171,-1.6192;.5284,-.6872,-2.0921;2.3479,.8564,-.2301;3.1767,1.094,-.6641;-1.7433,1.1637,.9826;-1.201,.5842,1.5561;1.9964,.0708,-.7225;-1.0998,1.609,.3884;.009,2.2885,-.8865;.8739,1.9073,-.6346;-2.604,-.6661,-.8385;-2.4184,.0195,-.1489;1.1745,-1.193,-1.5608;.617,-1.6417,-.8863;-.8862,.3469,-2.7232;-1.6248,-.0339,-2.1982;-1.1997,.411,-3.6334;2.3871,.2677,2.4424;2.4563,.4697,1.481;3.011,-.4523,2.5961;-.1872,-.6301,2.4783;-.4516,-.8783,3.3726;.7515,-.3298,2.5407; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF23 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:-.5901,-2.3146,.2888;-1.3723,-1.8973,-.1206;-.4377,-1.7852,1.0991;-3.5629,-.7661,-.8748;-.2948,1.7171,-1.6192;.5284,-.6872,-2.0921;2.3479,.8564,-.2301;3.1767,1.094,-.6641;-1.7433,1.1637,.9826;-1.201,.5842,1.5561;1.9964,.0708,-.7225;-1.0998,1.609,.3884;.009,2.2885,-.8865;.8739,1.9073,-.6346;-2.604,-.6661,-.8385;-2.4184,.0195,-.1489;1.1745,-1.193,-1.5608;.617,-1.6417,-.8863;-.8862,.3469,-2.7232;-1.6248,-.0339,-2.1982;-1.1997,.4109,-3.6334;2.3871,.2677,2.4424;2.4563,.4697,1.481;3.011,-.4523,2.5961;-.1872,-.6301,2.4783;-.4516,-.8783,3.3726;.7515,-.3298,2.5407; Optimization 9Agua-solo CONF23 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/CONF23/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 5 5 6 6 7 7 7 7 9 9 9 10 11 12 13 15 15 17 19 19 22 22 22 25 25 2 3 18 15 25 15 13 19 17 19 8 11 14 23 10 12 16 25 17 13 14 16 20 18 20 21 23 24 27 26 27 0.9765 0.9798 1.814 1.8837 1.8164 0.9648 0.9776 1.8564 0.9776 1.8624 0.9653 0.9915 1.8549 1.7576 0.9792 0.9826 1.7451 1.8311 1.725 1.8211 0.9782 0.99 1.791 0.9834 0.9829 0.9647 0.9848 0.9651 1.7441 0.965 0.9876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 13 17 8 8 8 11 11 14 10 10 12 5 5 12 2 2 2 4 4 16 6 6 11 5 5 5 6 6 20 23 23 24 3 3 3 10 10 26 1 1 1 2 5 6 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 3 18 18 15 19 19 11 14 23 14 23 23 12 16 16 12 14 14 4 16 20 16 20 20 11 18 18 6 20 21 20 21 21 24 27 27 10 26 27 26 27 27 103.9157 95.9071 103.3992 164.329 167.4773 166.7756 106.0308 116.4075 116.0347 93.3758 109.3311 112.705 105.0529 101.8844 99.1101 96.7356 103.8862 102.2809 126.622 93.7047 99.355 106.5195 123.4636 100.4777 101.5313 103.5419 105.7298 88.0675 101.9857 127.9914 100.057 127.1103 106.5911 105.2512 101.0221 109.9809 87.8754 120.1566 111.8645 119.0531 110.8773 106.2682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 9 7 9 7 9 1 15 7 22 1 9 7 9 7 9 1 15 7 22 3 10 11 12 14 16 18 20 23 27 3 10 11 12 14 16 18 20 23 27 25 25 17 13 13 15 17 19 22 25 25 25 17 13 13 15 17 19 22 25 5 2 5 1 1 1 12 12 1 5 5 2 5 1 1 1 12 12 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.3305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.8863 172.8641 175.4249 169.1482 171.5054 174.0784 165.8175 175.1957 172.8732 178.7378 178.7836 183.1783 173.6027 184.2113 188.7145 185.1049 169.2294 185.9636 178.7443 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 18 2 2 3 3 2 2 2 18 18 18 1 1 1 19 19 13 13 13 19 19 17 17 17 8 8 11 11 23 23 8 8 14 14 23 23 8 8 11 11 14 14 10 10 16 16 10 10 10 12 12 12 12 12 12 16 16 16 2 2 2 4 4 4 16 16 16 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 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 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 2 2 17 17 17 17 25 25 25 25 25 25 15 15 15 13 13 19 19 19 17 17 19 19 19 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 13 13 13 13 15 15 15 15 15 15 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 15 15 6 11 6 11 10 26 27 10 26 27 4 16 20 12 14 6 20 21 11 18 5 20 21 5 12 5 12 5 12 6 18 6 18 6 18 24 27 24 27 24 27 5 14 5 14 2 4 20 2 4 20 3 26 27 3 26 27 5 6 21 5 6 21 5 6 21 3 10 26 3 10 26 50.2004 -55.2052 0.8308 105.512 -104.3158 0.3654 -19.3998 102.4734 -130.1824 78.8257 -159.3011 -31.9569 -153.0912 -39.316 61.9496 -38.915 65.5524 -52.2759 47.5967 170.022 -70.5086 38.9872 58.627 -43.2051 -163.0612 90.5633 -171.3384 -17.5737 80.5245 -128.4504 -30.3522 -98.7419 154.5041 18.9297 -87.8243 132.6402 25.8861 -56.6751 -170.4859 64.4268 -49.3839 165.4213 51.6105 104.8381 -0.4325 1.1468 -104.1238 -10.6445 119.4404 -109.9197 95.8259 -134.0893 -3.4494 -86.3083 150.9926 25.5226 15.329 -107.3701 127.16 -92.3948 -4.1948 130.5359 119.1133 -152.6867 -17.956 1.9203 90.1202 -135.1491 45.9278 -47.9552 -179.4758 -64.1365 -158.0195 70.4599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00023 0.00028 0.00030 0.00059 0.00105 0.00165 0.00177 0.00192 0.00228 0.00273 0.00341 0.00346 0.00402 0.00459 0.00492 0.00494 0.00548 0.00624 0.00662 0.00683 0.00709 0.00803 0.00855 0.00898 0.00937 0.00954 0.01007 0.01044 0.01094 0.01117 0.01185 0.01196 0.01220 0.01283 0.01302 0.01364 0.01393 0.01478 0.01518 0.01536 0.01630 0.01698 0.01738 0.01795 0.01893 0.01943 0.02015 0.04069 0.04118 0.04315 0.04385 0.04561 0.04647 0.04915 0.05453 0.05666 0.33481 0.35000 0.35886 0.40075 0.42237 0.43101 0.43932 0.44217 0.44704 0.45374 0.45902 0.46510 0.47831 0.52673 0.52687 0.52751 0.52814 0.52854 Angle between quadratic step and forces= 67.36 degrees. 1 2 3 0.00203988 0.00000451 0.00000000 0.00000646 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 1.84533 1.85148 3.42803 3.55967 3.43250 1.82318 1.84745 3.50805 1.84739 3.51952 1.82413 1.87374 3.50531 3.32131 1.85039 1.85687 3.29777 3.46021 3.25972 3.44143 1.84847 1.87087 3.38441 1.85836 1.85740 1.82304 1.86105 1.82374 3.29581 1.82360 1.86632 1.81367 1.67389 1.80466 2.86808 2.92303 2.91078 1.85059 2.03169 2.02519 1.62972 1.90819 1.96707 1.83352 1.77822 1.72980 1.68835 1.81316 1.78514 2.20997 1.63546 1.73407 1.85912 2.15485 1.75367 1.77206 1.80715 1.84533 1.53707 1.77999 2.23387 1.74632 2.21849 1.86037 1.83698 1.76317 1.91953 1.53372 2.09713 1.95240 2.07787 1.93517 1.85473 3.02519 3.03489 3.01705 3.06174 2.95219 2.99333 3.03824 2.89406 3.05774 3.01721 3.11956 3.12036 3.19707 3.02994 3.21509 3.29369 3.23069 2.95361 3.24568 3.11968 0.87616 -0.96351 0.01450 1.84153 -1.82065 0.00638 -0.33859 1.78850 -2.27211 1.37577 -2.78033 -0.55775 -2.67195 -0.68619 1.08122 -0.67919 1.14410 -0.91239 0.83072 2.96744 -1.23061 0.68045 1.02323 -0.75407 -2.84595 1.58063 -2.99042 -0.30672 1.40542 -2.24188 -0.52975 -1.72337 2.69660 0.33039 -1.53282 2.31501 0.45180 -0.98917 -2.97554 1.12446 -0.86191 2.88715 0.90077 1.82977 -0.00755 0.02002 -1.81730 -0.18578 2.08463 -1.91846 1.67248 -2.34030 -0.06020 -1.50636 2.63532 0.44545 0.26754 -1.87396 2.21936 -1.61259 -0.07321 2.27828 2.07892 -2.66489 -0.31339 0.03352 1.57289 -2.35880 0.80159 -0.83698 -3.13244 -1.11939 -2.75796 1.22976 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00004 0.00067 0.00251 -0.00061 0.00002 0.00002 -0.00006 0.00013 -0.00215 0.00001 0.00010 0.00016 -0.00188 0.00005 0.00007 0.00011 -0.00050 0.00007 -0.00113 0.00001 0.00002 -0.00117 -0.00005 0.00017 0.00001 0.00016 0.00000 -0.00021 0.00000 0.00001 -0.00002 0.00109 0.00032 -0.00062 -0.00105 -0.00073 -0.00015 0.00215 -0.00038 -0.00012 0.00157 -0.00270 0.00003 -0.00011 -0.00046 0.00095 -0.00041 0.00137 0.00634 -0.00015 -0.00165 -0.00008 -0.00419 -0.00044 -0.00010 -0.00022 -0.00044 0.00110 -0.00065 -0.00201 0.00054 0.00120 0.00000 0.00008 0.00085 0.00067 0.00045 -0.00062 0.00146 0.00061 -0.00211 0.00013 -0.00023 0.00011 0.00145 0.00043 -0.00149 0.00009 -0.00032 0.00166 0.00024 -0.00019 -0.00012 -0.00030 -0.00050 0.00046 0.00044 -0.00013 0.00066 0.00110 0.00039 -0.00020 0.00097 0.00033 -0.00033 -0.00074 -0.00058 -0.00099 -0.00055 0.00028 0.00148 0.00062 0.00145 0.00265 -0.00282 -0.00052 -0.00116 0.00506 0.00668 -0.00578 -0.00500 -0.00719 0.00481 0.00423 -0.00406 -0.00359 -0.00488 -0.00148 -0.00056 -0.00137 -0.00046 -0.00242 -0.00150 -0.00237 -0.00218 0.00015 0.00034 -0.00227 -0.00208 0.00451 0.00321 0.00542 0.00412 0.00483 0.00353 -0.00107 -0.00113 -0.00093 -0.00099 -0.00027 0.00692 0.00139 -0.00035 0.00684 0.00132 0.00077 0.00102 0.00237 0.00025 0.00049 0.00185 -0.00075 0.00047 0.00243 -0.00381 -0.00259 -0.00063 -0.00104 0.00017 0.00214 -0.00371 -0.00386 -0.00324 -0.00441 -0.00456 -0.00394 -0.00016 0.00004 0.00066 0.00251 -0.00061 0.00002 0.00002 -0.00006 0.00013 -0.00215 0.00001 0.00010 0.00016 -0.00188 0.00005 0.00007 0.00011 -0.00050 0.00007 -0.00113 0.00001 0.00002 -0.00116 -0.00005 0.00017 0.00001 0.00016 0.00000 -0.00021 0.00000 0.00001 -0.00002 0.00109 0.00032 -0.00062 -0.00105 -0.00074 -0.00015 0.00215 -0.00037 -0.00012 0.00157 -0.00270 0.00003 -0.00011 -0.00046 0.00095 -0.00041 0.00136 0.00635 -0.00015 -0.00165 -0.00009 -0.00419 -0.00044 -0.00010 -0.00022 -0.00044 0.00110 -0.00065 -0.00201 0.00054 0.00120 0.00000 0.00008 0.00085 0.00067 0.00045 -0.00063 0.00146 0.00061 -0.00211 0.00013 -0.00023 0.00011 0.00145 0.00043 -0.00149 0.00009 -0.00032 0.00166 0.00023 -0.00019 -0.00012 -0.00030 -0.00050 0.00046 0.00044 -0.00013 0.00066 0.00110 0.00039 -0.00020 0.00097 0.00033 -0.00033 -0.00074 -0.00058 -0.00099 -0.00055 0.00028 0.00148 0.00062 0.00145 0.00265 -0.00282 -0.00052 -0.00116 0.00506 0.00668 -0.00578 -0.00500 -0.00719 0.00481 0.00424 -0.00406 -0.00359 -0.00488 -0.00148 -0.00056 -0.00137 -0.00046 -0.00242 -0.00150 -0.00237 -0.00218 0.00015 0.00033 -0.00227 -0.00208 0.00451 0.00321 0.00542 0.00412 0.00483 0.00353 -0.00107 -0.00113 -0.00093 -0.00099 -0.00027 0.00692 0.00139 -0.00035 0.00684 0.00131 0.00077 0.00102 0.00237 0.00025 0.00049 0.00185 -0.00075 0.00047 0.00243 -0.00380 -0.00259 -0.00063 -0.00104 0.00017 0.00213 -0.00371 -0.00386 -0.00324 -0.00441 -0.00456 -0.00394 1.84517 1.85152 3.42869 3.56218 3.43189 1.82319 1.84748 3.50799 1.84752 3.51737 1.82415 1.87384 3.50547 3.31944 1.85044 1.85695 3.29787 3.45971 3.25979 3.44030 1.84848 1.87089 3.38324 1.85831 1.85756 1.82305 1.86122 1.82374 3.29560 1.82360 1.86633 1.81365 1.67498 1.80497 2.86746 2.92198 2.91005 1.85043 2.03384 2.02481 1.62959 1.90976 1.96438 1.83354 1.77811 1.72934 1.68931 1.81274 1.78650 2.21632 1.63530 1.73242 1.85903 2.15066 1.75323 1.77195 1.80693 1.84489 1.53817 1.77933 2.23186 1.74686 2.21969 1.86037 1.83706 1.76402 1.92020 1.53417 2.09650 1.95387 2.07848 1.93307 1.85486 3.02495 3.03500 3.01850 3.06217 2.95070 2.99342 3.03792 2.89572 3.05798 3.01702 3.11944 3.12006 3.19657 3.03040 3.21554 3.29356 3.23135 2.95471 3.24606 3.11948 0.87713 -0.96318 0.01417 1.84079 -1.82124 0.00539 -0.33914 1.78878 -2.27063 1.37639 -2.77888 -0.55510 -2.67477 -0.68671 1.08007 -0.67414 1.15079 -0.91817 0.82572 2.96025 -1.22580 0.68469 1.01918 -0.75766 -2.85084 1.57915 -2.99098 -0.30809 1.40496 -2.24430 -0.53125 -1.72574 2.69442 0.33053 -1.53249 2.31274 0.44972 -0.98466 -2.97233 1.12988 -0.85779 2.89197 0.90430 1.82870 -0.00868 0.01909 -1.81829 -0.18605 2.09154 -1.91707 1.67213 -2.33346 -0.05889 -1.50559 2.63633 0.44783 0.26779 -1.87347 2.22121 -1.61334 -0.07275 2.28071 2.07512 -2.66748 -0.31402 0.03247 1.57307 -2.35666 0.79788 -0.84083 -3.13568 -1.12381 -2.76252 1.22582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.012675 0.002040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.614714e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.1048753880 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) -0.0259727566 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.976506 0.000000 0.979761 1.540673 0.000000 3.548171 2.578244 3.834310 0.000000 4.470104 4.058413 4.435641 4.171405 0.000000 3.093294 2.994022 3.510337 4.269302 2.584895 0.000000 4.353881 4.629818 4.062516 6.163303 3.107171 3.026598 0.000000 5.168748 5.471546 4.945973 6.994840 3.654072 3.496524 0.965290 0.000000 3.729584 3.274902 3.227115 3.238153 3.028813 4.247414 4.278225 5.188771 0.000000 3.222115 2.999798 2.530914 3.648515 3.490959 4.232788 3.982354 4.934926 0.979183 0.000000 3.661025 3.947714 3.561980 5.624065 2.960417 2.146025 0.991540 1.563190 4.252951 3.959673 0.000000 3.957831 3.553597 3.530473 3.647456 2.165616 3.751849 3.582717 4.434167 0.982616 1.556952 3.631384 0.000000 4.788425 4.473967 4.553802 4.699989 0.977630 3.252396 2.819990 3.392744 2.798120 3.214813 2.982447 1.821125 0.000000 4.562961 4.448079 4.284918 5.185621 1.539995 2.995838 1.854931 2.442387 3.165172 3.294698 2.154189 2.243017 0.978171 0.000000 2.836194 1.883695 3.114376 0.964783 3.409041 3.374033 5.216322 6.045330 2.721375 3.044011 4.660554 2.990704 3.944689 4.331342 0.000000 2.997034 2.183907 2.955934 1.566568 3.090800 3.599892 4.839924 5.720650 1.745104 2.169790 4.452250 2.133993 3.403678 3.826133 0.990024 0.000000 2.791557 3.009402 3.166136 4.805838 3.260534 0.977596 2.710665 3.169183 4.531764 4.303061 1.724970 4.101621 3.732878 3.249670 3.882863 4.046329 0.000000 1.814034 2.146834 2.252639 4.270629 3.556643 1.540452 3.109195 3.753135 4.115098 3.771557 2.205076 3.890915 3.976962 3.567185 3.365817 3.537912 0.983401 0.000000 4.030321 3.470800 4.399618 3.438009 1.856381 1.862449 4.115234 4.615866 3.890419 4.297443 3.519780 3.364629 2.818735 3.145723 2.743945 3.013634 2.822993 3.096503 0.000000 3.529493 2.802245 3.917664 2.458424 2.273776 2.252584 4.522009 5.165324 3.400945 3.828400 3.911758 3.108925 3.127924 3.529439 1.790952 2.198303 3.096107 3.054746 0.982892 0.000000 4.814940 4.206844 5.272502 3.818362 2.565449 2.562711 4.936187 5.332553 4.708468 5.192338 4.336322 4.197568 3.539993 3.940983 3.308121 3.712159 3.536255 3.880708 0.964709 1.561486 0.000000 4.491101 5.038832 3.741456 6.890266 5.078352 4.992825 2.736814 3.310053 4.471444 3.709440 3.194999 4.263413 4.562919 3.800768 6.045470 5.465280 4.430521 4.226026 6.115934 6.141785 7.056913 0.000000 4.295806 4.777689 3.688559 6.580914 4.328493 4.221617 1.757564 2.347362 4.285659 3.659862 2.286031 3.890776 3.860368 3.007750 5.681298 5.159665 3.695914 3.666724 5.372444 5.517748 6.286972 0.984826 0.000000 4.664771 5.355628 3.988933 7.440651 5.779604 5.310214 3.184322 3.612151 5.274329 4.460611 3.509492 5.101223 5.352837 4.535721 6.585697 6.102188 4.604502 4.390157 6.642525 6.682200 7.568474 0.965081 1.549609 0.000000 2.791699 3.124862 1.816403 4.760006 4.723396 4.626481 3.996523 4.915670 2.806480 1.831067 3.937650 3.196034 4.458598 4.153927 4.104088 3.507488 4.299480 3.604242 5.338482 4.928713 6.281845 2.726652 3.031934 3.205372 0.000000 3.404656 3.753482 2.447795 5.266275 5.628370 5.555194 4.881196 5.774961 3.398568 2.449535 4.864555 3.938629 5.327387 5.057145 4.734047 4.132219 5.203999 4.456763 6.232916 5.755302 7.162773 3.199558 3.721766 3.574141 0.965009 0.000000 3.287914 3.748414 2.368721 5.520049 4.752790 4.651931 3.410668 4.263742 3.298823 2.370039 3.515509 3.437880 4.376349 3.886150 4.774085 4.171860 4.212622 3.671974 5.554198 5.309598 6.517268 1.744067 2.160653 2.263503 0.987612 1.562237 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:.2424,1.5599,-1.819;1.0672,1.6279,-1.3007;-.463,1.7446,-1.1646;3.094,2.0815,.227;1.3162,-1.5675,1.189;1.1534,-1.3638,-1.3828;-1.4888,-2.0294,-.0652;-1.752,-2.9408,-.2437;.4449,1.2468,1.8919;-.3291,1.5071,1.3516;-.8697,-1.7749,-.7967;.4202,.2648,1.9167;.5615,-1.5477,1.81;-.2072,-1.7838,1.2531;2.4041,1.4417,.0132;1.7592,1.4617,.764;.3364,-1.2288,-1.9024;.2439,-.2503,-1.9359;2.5587,-1.2922,-.1626;2.6974,-.3202,-.1174;3.432,-1.691,-.2566;-3.4357,-.1166,.1382;-2.7925,-.8544,.0288;-3.9584,-.1133,-.6731;-1.6642,1.9557,.1815;-2.123,2.7971,.2942;-2.3641,1.2592,.1624; 0.8396326 0.6379088 0.5541219 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.74D-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 -688.330415355570 -688.330415356 1 6.859661998176e+02 -2.847809222553e+03 8.634237853626e+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= 3.95D+01 1.63D+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= 1.70D+00 2.33D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.62D-02 1.49D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.28D-05 5.64D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 3.95D-08 1.83D-05. 46 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.52D-11 6.19D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.10D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 455 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.564 -0.206 101.072 -0.515 -0.746 94.159 96.705 -0.298 93.925 0.011 -0.216 86.490 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3612.400S Sat Oct 1 06:33:52 2022 -19.12969 -19.12881 -19.12813 -19.12810 -19.12433 -19.11424 -19.11324 -19.11306 -19.11218 -1.02862 -1.02266 -1.01939 -1.01120 -1.00828 -1.00658 -0.99776 -0.99387 -0.98841 -0.54890 -0.54117 -0.53675 -0.53290 -0.53052 -0.52554 -0.52207 -0.52085 -0.51836 -0.43896 -0.43205 -0.41296 -0.40948 -0.40429 -0.39328 -0.39051 -0.38297 -0.36802 -0.33118 -0.32902 -0.32649 -0.32404 -0.32305 -0.31944 -0.31617 -0.31422 -0.31215 0.00545 0.03612 0.04606 0.06633 0.07101 0.07633 0.09585 0.10479 0.10794 0.11780 0.11889 0.12877 0.14350 0.14769 0.15012 0.15793 0.15914 0.16865 0.17230 0.18408 0.18807 0.19496 0.20614 0.20890 0.21473 0.21599 0.22220 0.23361 0.23558 0.23736 0.24629 0.25653 0.25797 0.26488 0.27127 0.27373 0.27678 0.28003 0.28574 0.28967 0.29415 0.29949 0.30594 0.31705 0.33587 0.34927 0.36831 0.42235 0.43890 0.45532 0.45953 0.47186 0.49264 0.50812 0.51498 0.52273 0.53010 0.54029 0.55793 0.56985 0.57307 0.58056 0.58630 0.59902 0.61488 0.62995 0.63971 0.64798 0.65076 0.66246 0.66913 0.68822 0.92839 0.94549 0.95129 0.96452 0.97082 0.98864 0.99550 1.01205 1.02368 1.02557 1.03138 1.03791 1.04680 1.04950 1.05976 1.06426 1.08031 1.08253 1.08572 1.09298 1.09705 1.11080 1.11656 1.12262 1.13910 1.14783 1.16387 1.22227 1.23436 1.24433 1.26981 1.28173 1.28848 1.29389 1.30805 1.31760 1.32777 1.33508 1.35544 1.36408 1.36947 1.38975 1.41110 1.42276 1.42535 1.44474 1.45394 1.47608 1.48731 1.50121 1.50524 1.55461 1.56402 1.57200 1.58957 1.59445 1.61180 1.62458 1.62692 1.63968 1.66262 1.68161 1.69640 1.70514 1.72782 1.76291 1.77909 1.78418 1.79645 1.81869 1.82642 1.86193 2.02049 2.04267 2.04661 2.04896 2.05656 2.18730 2.21375 2.26088 2.28530 2.30944 2.33060 2.34255 2.35586 2.36136 2.38997 2.39601 2.44321 2.47495 2.52779 2.54643 2.57136 2.57885 2.61034 2.67429 2.68286 2.69432 2.71702 2.72845 2.73529 2.75474 2.77175 2.79988 2.81563 2.83083 2.83416 2.86621 3.06640 3.07782 3.08579 3.09095 3.09200 3.09551 3.10715 3.11527 3.13071 3.13987 3.14415 3.15121 3.15909 3.16531 3.16892 3.17247 3.18425 3.21632 3.29804 3.29865 3.31577 3.32333 3.33649 3.34904 3.35559 3.37121 3.38498 3.67781 3.68452 3.70332 3.70739 3.71962 3.72811 3.74262 3.74889 3.77557 3.90362 3.91036 3.91543 3.92500 3.93552 3.93762 3.94504 3.95886 3.96868 4.99855 5.00412 5.02075 5.02418 5.03536 5.04358 5.05292 5.07236 5.08418 5.35402 5.39236 5.40827 5.43226 5.43730 5.46240 5.47098 5.51185 5.53243 5.64575 5.65274 5.66861 5.67515 5.67810 5.70959 5.71542 5.75973 5.77814 49.87641 49.91061 49.91566 49.92230 49.92412 49.93293 49.93457 49.94511 49.97743 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 -0.745405 0.359025 0.393410 0.352598 0.374437 0.366856 -0.763891 0.340357 -0.787779 0.396164 0.422696 0.395952 -0.752661 0.376767 -0.760769 0.404708 -0.760791 0.387139 -0.753160 0.392737 0.366619 -0.745137 0.423017 0.320544 -0.784098 0.346465 0.434199 -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 0.007030 -0.000837 0.004337 -0.001457 -0.003463 -0.006796 0.006196 -0.001575 -0.003435 -0.00000 3.09439562e-01 5.84917271e-02 -7.52507817e-01 1.03564182e+02 -2.05787340e-01 1.01071993e+02 -5.15172105e-01 -7.45785166e-01 9.41585871e+01 -10.2697 -4.1289 -0.0010 0.0003 0.0008 10.2289 25.0311 52.1187 58.3783 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 24.3769 51.9880 58.1517 63.6810 68.2016 70.8399 80.3300 101.6028 156.1274 172.0383 173.6568 177.1354 190.3716 197.5369 206.1412 211.7098 217.1167 227.5336 229.2833 241.3621 252.5218 265.7621 271.2143 284.7442 288.5820 300.5817 415.6445 427.7498 459.1024 481.3239 492.7632 505.3976 528.5134 572.8516 588.2167 608.2060 621.6615 659.9134 667.3981 681.8038 705.7276 712.9052 754.6164 776.6317 781.4274 799.5070 900.6980 906.2216 1599.4015 1601.8309 1609.3985 1613.3570 1627.0448 1650.0328 1651.8793 1657.9851 1669.3060 3240.6125 3276.6340 3319.9479 3405.6243 3421.5390 3434.0459 3437.0486 3501.7348 3530.2892 3538.1027 3553.3583 3573.6210 3580.6739 3828.5185 3830.1634 3832.3632 3834.7169 3837.2556 5.7424 6.7152 6.8129 6.1988 6.6903 6.4914 6.5084 7.6276 1.8886 3.9945 4.0341 4.5254 5.0264 5.7331 4.9247 4.3032 3.7932 2.1124 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5901,-2.3146,.2888;-1.3723,-1.8973,-.1206;-.4377,-1.7852,1.0991;-3.5629,-.7661,-.8748;-.2948,1.7171,-1.6192;.5284,-.6872,-2.0921;2.3479,.8564,-.2301;3.1767,1.094,-.6641;-1.7433,1.1637,.9826;-1.201,.5842,1.5561;1.9964,.0708,-.7225;-1.0998,1.609,.3884;.009,2.2885,-.8865;.8739,1.9073,-.6346;-2.604,-.6661,-.8385;-2.4184,.0195,-.1489;1.1745,-1.193,-1.5608;.617,-1.6417,-.8863;-.8862,.3469,-2.7232;-1.6248,-.0339,-2.1982;-1.1997,.411,-3.6334;2.3871,.2677,2.4424;2.4563,.4697,1.481;3.011,-.4523,2.5961;-.1872,-.6301,2.4783;-.4516,-.8783,3.3726;.7515,-.3298,2.5407; 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:-.5901,-2.3146,.2888;-1.3723,-1.8973,-.1206;-.4377,-1.7852,1.0991;-3.5629,-.7661,-.8748;-.2948,1.7171,-1.6192;.5284,-.6872,-2.0921;2.3479,.8564,-.2301;3.1767,1.094,-.6641;-1.7433,1.1637,.9826;-1.201,.5842,1.5561;1.9964,.0708,-.7225;-1.0998,1.609,.3884;.009,2.2885,-.8865;.8739,1.9073,-.6346;-2.604,-.6661,-.8385;-2.4184,.0195,-.1489;1.1745,-1.193,-1.5608;.617,-1.6417,-.8863;-.8862,.3469,-2.7232;-1.6248,-.0339,-2.1982;-1.1997,.4109,-3.6334;2.3871,.2677,2.4424;2.4563,.4697,1.481;3.011,-.4523,2.5961;-.1872,-.6301,2.4783;-.4516,-.8783,3.3726;.7515,-.3298,2.5407; 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 CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.1048753880 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) -0.0259727566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.976506 0.000000 0.979761 1.540673 0.000000 3.548171 2.578244 3.834310 0.000000 4.470104 4.058413 4.435641 4.171405 0.000000 3.093294 2.994022 3.510337 4.269302 2.584895 0.000000 4.353881 4.629818 4.062516 6.163303 3.107171 3.026598 0.000000 5.168748 5.471546 4.945973 6.994840 3.654072 3.496524 0.965290 0.000000 3.729584 3.274902 3.227115 3.238153 3.028813 4.247414 4.278225 5.188771 0.000000 3.222115 2.999798 2.530914 3.648515 3.490959 4.232788 3.982354 4.934926 0.979183 0.000000 3.661025 3.947714 3.561980 5.624065 2.960417 2.146025 0.991540 1.563190 4.252951 3.959673 0.000000 3.957831 3.553597 3.530473 3.647456 2.165616 3.751849 3.582717 4.434167 0.982616 1.556952 3.631384 0.000000 4.788425 4.473967 4.553802 4.699989 0.977630 3.252396 2.819990 3.392744 2.798120 3.214813 2.982447 1.821125 0.000000 4.562961 4.448079 4.284918 5.185621 1.539995 2.995838 1.854931 2.442387 3.165172 3.294698 2.154189 2.243017 0.978171 0.000000 2.836194 1.883695 3.114376 0.964783 3.409041 3.374033 5.216322 6.045330 2.721375 3.044011 4.660554 2.990704 3.944689 4.331342 0.000000 2.997034 2.183907 2.955934 1.566568 3.090800 3.599892 4.839924 5.720650 1.745104 2.169790 4.452250 2.133993 3.403678 3.826133 0.990024 0.000000 2.791557 3.009402 3.166136 4.805838 3.260534 0.977596 2.710665 3.169183 4.531764 4.303061 1.724970 4.101621 3.732878 3.249670 3.882863 4.046329 0.000000 1.814034 2.146834 2.252639 4.270629 3.556643 1.540452 3.109195 3.753135 4.115098 3.771557 2.205076 3.890915 3.976962 3.567185 3.365817 3.537912 0.983401 0.000000 4.030321 3.470800 4.399618 3.438009 1.856381 1.862449 4.115234 4.615866 3.890419 4.297443 3.519780 3.364629 2.818735 3.145723 2.743945 3.013634 2.822993 3.096503 0.000000 3.529493 2.802245 3.917664 2.458424 2.273776 2.252584 4.522009 5.165324 3.400945 3.828400 3.911758 3.108925 3.127924 3.529439 1.790952 2.198303 3.096107 3.054746 0.982892 0.000000 4.814940 4.206844 5.272502 3.818362 2.565449 2.562711 4.936187 5.332553 4.708468 5.192338 4.336322 4.197568 3.539993 3.940983 3.308121 3.712159 3.536255 3.880708 0.964709 1.561486 0.000000 4.491101 5.038832 3.741456 6.890266 5.078352 4.992825 2.736814 3.310053 4.471444 3.709440 3.194999 4.263413 4.562919 3.800768 6.045470 5.465280 4.430521 4.226026 6.115934 6.141785 7.056913 0.000000 4.295806 4.777689 3.688559 6.580914 4.328493 4.221617 1.757564 2.347362 4.285659 3.659862 2.286031 3.890776 3.860368 3.007750 5.681298 5.159665 3.695914 3.666724 5.372444 5.517748 6.286972 0.984826 0.000000 4.664771 5.355628 3.988933 7.440651 5.779604 5.310214 3.184322 3.612151 5.274329 4.460611 3.509492 5.101223 5.352837 4.535721 6.585697 6.102188 4.604502 4.390157 6.642525 6.682200 7.568474 0.965081 1.549609 0.000000 2.791699 3.124862 1.816403 4.760006 4.723396 4.626481 3.996523 4.915670 2.806480 1.831067 3.937650 3.196034 4.458598 4.153927 4.104088 3.507488 4.299480 3.604242 5.338482 4.928713 6.281845 2.726652 3.031934 3.205372 0.000000 3.404656 3.753482 2.447795 5.266275 5.628370 5.555194 4.881196 5.774961 3.398568 2.449535 4.864555 3.938629 5.327387 5.057145 4.734047 4.132219 5.203999 4.456763 6.232916 5.755302 7.162773 3.199558 3.721766 3.574141 0.965009 0.000000 3.287914 3.748414 2.368721 5.520049 4.752790 4.651931 3.410668 4.263742 3.298823 2.370039 3.515509 3.437880 4.376349 3.886150 4.774085 4.171860 4.212622 3.671974 5.554198 5.309598 6.517268 1.744067 2.160653 2.263503 0.987612 1.562237 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:.2424,1.5599,-1.819;1.0672,1.6279,-1.3007;-.463,1.7446,-1.1646;3.094,2.0815,.227;1.3162,-1.5675,1.189;1.1534,-1.3638,-1.3828;-1.4888,-2.0294,-.0652;-1.752,-2.9408,-.2437;.4449,1.2468,1.8919;-.3291,1.5071,1.3516;-.8697,-1.7749,-.7967;.4202,.2648,1.9167;.5615,-1.5477,1.81;-.2072,-1.7838,1.2531;2.4041,1.4417,.0132;1.7592,1.4617,.764;.3364,-1.2288,-1.9024;.2439,-.2503,-1.9359;2.5587,-1.2922,-.1626;2.6974,-.3202,-.1174;3.432,-1.691,-.2566;-3.4357,-.1166,.1382;-2.7925,-.8544,.0288;-3.9584,-.1133,-.6731;-1.6642,1.9557,.1815;-2.123,2.7971,.2942;-2.3641,1.2592,.1624; 0.8396326 0.6379088 0.5541219 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.74D-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 -688.330415355557 -688.330415356 1 6.859662044444e+02 -2.847809223867e+03 8.634237820506e+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. PT58.400S Sat Oct 1 06:34:00 2022 -19.12969 -19.12881 -19.12813 -19.12810 -19.12433 -19.11424 -19.11324 -19.11306 -19.11218 -1.02862 -1.02266 -1.01939 -1.01120 -1.00828 -1.00658 -0.99776 -0.99387 -0.98841 -0.54890 -0.54117 -0.53675 -0.53290 -0.53052 -0.52554 -0.52207 -0.52085 -0.51836 -0.43896 -0.43205 -0.41296 -0.40948 -0.40429 -0.39328 -0.39051 -0.38297 -0.36802 -0.33118 -0.32902 -0.32649 -0.32404 -0.32305 -0.31944 -0.31617 -0.31422 -0.31215 0.00545 0.03612 0.04606 0.06633 0.07101 0.07633 0.09585 0.10479 0.10794 0.11780 0.11889 0.12877 0.14350 0.14769 0.15012 0.15793 0.15914 0.16865 0.17230 0.18408 0.18807 0.19496 0.20614 0.20890 0.21473 0.21599 0.22220 0.23361 0.23558 0.23736 0.24629 0.25653 0.25797 0.26488 0.27127 0.27373 0.27678 0.28003 0.28574 0.28967 0.29415 0.29949 0.30594 0.31705 0.33587 0.34927 0.36831 0.42235 0.43890 0.45532 0.45953 0.47186 0.49264 0.50812 0.51498 0.52273 0.53010 0.54029 0.55793 0.56985 0.57307 0.58056 0.58630 0.59902 0.61488 0.62995 0.63971 0.64798 0.65076 0.66246 0.66913 0.68822 0.92839 0.94549 0.95129 0.96452 0.97082 0.98864 0.99550 1.01205 1.02368 1.02557 1.03138 1.03791 1.04680 1.04950 1.05976 1.06426 1.08031 1.08253 1.08572 1.09298 1.09705 1.11080 1.11656 1.12262 1.13910 1.14783 1.16387 1.22227 1.23436 1.24433 1.26981 1.28173 1.28848 1.29389 1.30805 1.31760 1.32777 1.33508 1.35544 1.36408 1.36947 1.38975 1.41110 1.42276 1.42535 1.44474 1.45394 1.47608 1.48731 1.50121 1.50524 1.55461 1.56402 1.57200 1.58957 1.59445 1.61180 1.62458 1.62692 1.63968 1.66262 1.68161 1.69640 1.70514 1.72782 1.76291 1.77909 1.78418 1.79645 1.81869 1.82642 1.86193 2.02049 2.04267 2.04661 2.04896 2.05656 2.18730 2.21375 2.26088 2.28530 2.30944 2.33060 2.34255 2.35586 2.36136 2.38997 2.39601 2.44321 2.47495 2.52779 2.54643 2.57136 2.57885 2.61034 2.67429 2.68286 2.69432 2.71702 2.72845 2.73529 2.75474 2.77175 2.79988 2.81563 2.83083 2.83416 2.86621 3.06640 3.07782 3.08579 3.09095 3.09200 3.09551 3.10715 3.11527 3.13071 3.13987 3.14415 3.15121 3.15909 3.16531 3.16892 3.17247 3.18425 3.21632 3.29804 3.29865 3.31577 3.32333 3.33649 3.34904 3.35559 3.37121 3.38498 3.67781 3.68452 3.70332 3.70739 3.71962 3.72811 3.74262 3.74889 3.77557 3.90362 3.91036 3.91543 3.92500 3.93552 3.93762 3.94504 3.95886 3.96868 4.99855 5.00412 5.02075 5.02418 5.03536 5.04358 5.05292 5.07236 5.08418 5.35402 5.39236 5.40827 5.43226 5.43730 5.46240 5.47098 5.51185 5.53243 5.64575 5.65274 5.66861 5.67515 5.67810 5.70959 5.71542 5.75973 5.77814 49.87641 49.91061 49.91566 49.92230 49.92412 49.93293 49.93457 49.94511 49.97743 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 -0.745405 0.359025 0.393410 0.352598 0.374437 0.366856 -0.763891 0.340357 -0.787779 0.396164 0.422696 0.395952 -0.752661 0.376767 -0.760769 0.404708 -0.760790 0.387139 -0.753160 0.392737 0.366619 -0.745137 0.423017 0.320544 -0.784098 0.346465 0.434199 -0.00000 0.7865 0.1487 -1.9127 2.0734 -32.6126 -49.1685 -88.9826 0.3758 6.4406 5.8124 24.3086 7.7527 -32.0613 0.3758 6.4406 5.8124 55.9221 -0.3129 -2.3787 -17.3328 7.5228 -31.8614 -13.1479 -1.0102 -0.0517 0.3120 -917.9307 -683.9323 -805.0710 -33.1355 124.2181 19.1080 54.3652 -2.6562 7.2665 -188.5138 -314.8677 -337.8990 31.6941 -2.7249 5.9275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3304154 RMSD=1.357e-09 Dipole=-0.0045074,-0.7122542,-0.397638 Quadrupole=12.6750101,-21.9064357,9.2314256,4.210666,7.4040884,-8.3827429 PG=C01 [X(H18O9)] 0 -0.5901286734 -2.3145722178 0.2888424959 0 -1.3723350133 -1.8973459999 -0.120594582 0 -0.4376925187 -1.7851807424 1.0990515181 0 -3.5629366421 -0.7661005777 -0.8748428397 0 -0.2948361915 1.71706081 -1.619184755 0 0.5283917889 -0.6871688191 -2.0921103506 0 2.3479166838 0.856370137 -0.2300923883 0 3.1767429863 1.0940286945 -0.6640862039 0 -1.7432939844 1.1637381469 0.9826437537 0 -1.2009735719 0.5842162629 1.5560907631 0 1.9964253113 0.0707983738 -0.7225174606 0 -1.0998163522 1.6090413144 0.388358368 0 0.0090309885 2.2885368874 -0.8864903913 0 0.873930355 1.9073190047 -0.6346179571 0 -2.6040337593 -0.6661472752 -0.8384897924 0 -2.4184177201 0.0195167045 -0.14888253 0 1.1745001257 -1.1930453839 -1.5607661354 0 0.6169541383 -1.6416868048 -0.8862723677 0 -0.8862438565 0.3468554115 -2.723233609 0 -1.6247838793 -0.0339395876 -2.1982292111 0 -1.1996664097 0.4109502105 -3.6333556549 0 2.3871000371 0.2677422943 2.442384904 0 2.4563239546 0.4696527772 1.4809679625 0 3.0110339898 -0.4522898934 2.5961397122 0 -0.1872328261 -0.6301165651 2.4783332039 0 -0.4516366051 -0.8783043298 3.3726123483 0 0.7515298033 -0.3297629791 2.5407002075 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:-.5901,-2.3146,.2888;-1.3723,-1.8973,-.1206;-.4377,-1.7852,1.0991;-3.5629,-.7661,-.8748;-.2948,1.7171,-1.6192;.5284,-.6872,-2.0921;2.3479,.8564,-.2301;3.1767,1.094,-.6641;-1.7433,1.1637,.9826;-1.201,.5842,1.5561;1.9964,.0708,-.7225;-1.0998,1.609,.3884;.009,2.2885,-.8865;.8739,1.9073,-.6346;-2.604,-.6661,-.8385;-2.4184,.0195,-.1489;1.1745,-1.193,-1.5608;.617,-1.6417,-.8863;-.8862,.3469,-2.7232;-1.6248,-.0339,-2.1982;-1.1997,.4109,-3.6334;2.3871,.2677,2.4424;2.4563,.4697,1.481;3.011,-.4523,2.5961;-.1872,-.6301,2.4783;-.4516,-.8783,3.3726;.7515,-.3298,2.5407; 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 CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 610.1048753880 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) -0.0259727566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.976506 0.000000 0.979761 1.540673 0.000000 3.548171 2.578244 3.834310 0.000000 4.470104 4.058413 4.435641 4.171405 0.000000 3.093294 2.994022 3.510337 4.269302 2.584895 0.000000 4.353881 4.629818 4.062516 6.163303 3.107171 3.026598 0.000000 5.168748 5.471546 4.945973 6.994840 3.654072 3.496524 0.965290 0.000000 3.729584 3.274902 3.227115 3.238153 3.028813 4.247414 4.278225 5.188771 0.000000 3.222115 2.999798 2.530914 3.648515 3.490959 4.232788 3.982354 4.934926 0.979183 0.000000 3.661025 3.947714 3.561980 5.624065 2.960417 2.146025 0.991540 1.563190 4.252951 3.959673 0.000000 3.957831 3.553597 3.530473 3.647456 2.165616 3.751849 3.582717 4.434167 0.982616 1.556952 3.631384 0.000000 4.788425 4.473967 4.553802 4.699989 0.977630 3.252396 2.819990 3.392744 2.798120 3.214813 2.982447 1.821125 0.000000 4.562961 4.448079 4.284918 5.185621 1.539995 2.995838 1.854931 2.442387 3.165172 3.294698 2.154189 2.243017 0.978171 0.000000 2.836194 1.883695 3.114376 0.964783 3.409041 3.374033 5.216322 6.045330 2.721375 3.044011 4.660554 2.990704 3.944689 4.331342 0.000000 2.997034 2.183907 2.955934 1.566568 3.090800 3.599892 4.839924 5.720650 1.745104 2.169790 4.452250 2.133993 3.403678 3.826133 0.990024 0.000000 2.791557 3.009402 3.166136 4.805838 3.260534 0.977596 2.710665 3.169183 4.531764 4.303061 1.724970 4.101621 3.732878 3.249670 3.882863 4.046329 0.000000 1.814034 2.146834 2.252639 4.270629 3.556643 1.540452 3.109195 3.753135 4.115098 3.771557 2.205076 3.890915 3.976962 3.567185 3.365817 3.537912 0.983401 0.000000 4.030321 3.470800 4.399618 3.438009 1.856381 1.862449 4.115234 4.615866 3.890419 4.297443 3.519780 3.364629 2.818735 3.145723 2.743945 3.013634 2.822993 3.096503 0.000000 3.529493 2.802245 3.917664 2.458424 2.273776 2.252584 4.522009 5.165324 3.400945 3.828400 3.911758 3.108925 3.127924 3.529439 1.790952 2.198303 3.096107 3.054746 0.982892 0.000000 4.814940 4.206844 5.272502 3.818362 2.565449 2.562711 4.936187 5.332553 4.708468 5.192338 4.336322 4.197568 3.539993 3.940983 3.308121 3.712159 3.536255 3.880708 0.964709 1.561486 0.000000 4.491101 5.038832 3.741456 6.890266 5.078352 4.992825 2.736814 3.310053 4.471444 3.709440 3.194999 4.263413 4.562919 3.800768 6.045470 5.465280 4.430521 4.226026 6.115934 6.141785 7.056913 0.000000 4.295806 4.777689 3.688559 6.580914 4.328493 4.221617 1.757564 2.347362 4.285659 3.659862 2.286031 3.890776 3.860368 3.007750 5.681298 5.159665 3.695914 3.666724 5.372444 5.517748 6.286972 0.984826 0.000000 4.664771 5.355628 3.988933 7.440651 5.779604 5.310214 3.184322 3.612151 5.274329 4.460611 3.509492 5.101223 5.352837 4.535721 6.585697 6.102188 4.604502 4.390157 6.642525 6.682200 7.568474 0.965081 1.549609 0.000000 2.791699 3.124862 1.816403 4.760006 4.723396 4.626481 3.996523 4.915670 2.806480 1.831067 3.937650 3.196034 4.458598 4.153927 4.104088 3.507488 4.299480 3.604242 5.338482 4.928713 6.281845 2.726652 3.031934 3.205372 0.000000 3.404656 3.753482 2.447795 5.266275 5.628370 5.555194 4.881196 5.774961 3.398568 2.449535 4.864555 3.938629 5.327387 5.057145 4.734047 4.132219 5.203999 4.456763 6.232916 5.755302 7.162773 3.199558 3.721766 3.574141 0.965009 0.000000 3.287914 3.748414 2.368721 5.520049 4.752790 4.651931 3.410668 4.263742 3.298823 2.370039 3.515509 3.437880 4.376349 3.886150 4.774085 4.171860 4.212622 3.671974 5.554198 5.309598 6.517268 1.744067 2.160653 2.263503 0.987612 1.562237 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:.2424,1.5599,-1.819;1.0672,1.6279,-1.3007;-.463,1.7446,-1.1646;3.094,2.0815,.227;1.3162,-1.5675,1.189;1.1534,-1.3638,-1.3828;-1.4888,-2.0294,-.0652;-1.752,-2.9408,-.2437;.4449,1.2468,1.8919;-.3291,1.5071,1.3516;-.8697,-1.7749,-.7967;.4202,.2648,1.9167;.5615,-1.5477,1.81;-.2072,-1.7838,1.2531;2.4041,1.4417,.0132;1.7592,1.4617,.764;.3364,-1.2288,-1.9024;.2439,-.2503,-1.9359;2.5587,-1.2922,-.1626;2.6974,-.3202,-.1174;3.432,-1.691,-.2566;-3.4357,-.1166,.1382;-2.7925,-.8544,.0288;-3.9584,-.1133,-.6731;-1.6642,1.9557,.1815;-2.123,2.7971,.2942;-2.3641,1.2592,.1624; 0.8396326 0.6379088 0.5541219 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.74D-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 -688.330415355556 -688.330415356 1 6.859662044444e+02 -2.847809223867e+03 8.634237820506e+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 7.7886 159.19 0.0046 0.000 45 46 0.69026 -688.044188007 2 Singlet-A 7.8455 158.03 0.0698 0.000 44 46 0.68812 3 Singlet-A 7.8794 157.35 0.0601 0.000 43 46 0.68992 4 Singlet-A 7.9695 155.57 0.0015 0.000 42 46 0.68879 5 Singlet-A 8.0415 154.18 0.0635 0.000 41 46 0.65344 41 47 -0.18304 6 Singlet-A 8.0610 153.81 0.0676 0.000 40 46 0.65957 40 47 0.12265 7 Singlet-A 8.1156 152.77 0.0182 0.000 39 46 0.66255 40 47 0.12776 8 Singlet-A 8.1917 151.35 0.0497 0.000 37 47 -0.11272 38 46 0.65596 38 47 -0.10236 9 Singlet-A 8.2913 149.54 0.2516 0.000 37 46 0.65630 37 47 0.14251 38 47 -0.11065 10 Singlet-A 8.7554 141.61 0.0045 0.000 45 47 0.69117 11 Singlet-A 8.8034 140.84 0.0014 0.000 44 47 0.68865 12 Singlet-A 8.8558 140.00 0.0012 0.000 43 47 0.68634 13 Singlet-A 8.9476 138.57 0.0147 0.000 41 47 0.11814 42 47 0.66962 14 Singlet-A 8.9612 138.36 0.0175 0.000 40 46 -0.13588 40 47 0.25214 41 46 0.13762 41 47 0.50999 45 48 0.23577 15 Singlet-A 8.9669 138.27 0.0130 0.000 37 50 0.10193 39 47 0.13474 40 46 -0.13132 40 47 0.53561 41 46 -0.13853 41 47 -0.18194 42 47 0.13799 45 48 -0.20240 16 Singlet-A 8.9881 137.94 0.0020 0.000 41 47 -0.26947 45 48 0.60073 17 Singlet-A 9.0374 137.19 0.0082 0.000 39 47 -0.11462 43 48 0.23115 44 48 0.60464 18 Singlet-A 9.0605 136.84 0.0173 0.000 36 46 0.12522 38 47 0.14328 39 47 -0.30200 39 48 -0.12200 41 48 -0.15340 43 48 0.45508 44 48 -0.25839 19 Singlet-A 9.0964 136.30 0.0611 0.000 37 46 0.19539 37 47 -0.25848 38 47 0.42509 39 47 0.24657 39 48 0.16686 40 50 -0.14448 42 48 -0.13025 20 Singlet-A 9.1192 135.96 0.0059 0.000 38 47 -0.18551 39 46 0.10847 39 47 0.35707 39 48 0.17606 40 47 -0.13848 40 48 -0.18643 41 48 0.11177 43 48 0.42397 PT3154.700S Sat Oct 1 06:40:37 2022 -19.12969 -19.12881 -19.12813 -19.12810 -19.12433 -19.11424 -19.11324 -19.11306 -19.11218 -1.02862 -1.02266 -1.01939 -1.01120 -1.00828 -1.00658 -0.99776 -0.99387 -0.98841 -0.54890 -0.54117 -0.53675 -0.53290 -0.53052 -0.52554 -0.52207 -0.52085 -0.51836 -0.43896 -0.43205 -0.41296 -0.40948 -0.40429 -0.39328 -0.39051 -0.38297 -0.36802 -0.33118 -0.32902 -0.32649 -0.32404 -0.32305 -0.31944 -0.31617 -0.31422 -0.31215 0.00545 0.03612 0.04606 0.06633 0.07101 0.07633 0.09585 0.10479 0.10794 0.11780 0.11889 0.12877 0.14350 0.14769 0.15012 0.15793 0.15914 0.16865 0.17230 0.18408 0.18807 0.19496 0.20614 0.20890 0.21473 0.21599 0.22220 0.23361 0.23558 0.23736 0.24629 0.25653 0.25797 0.26488 0.27127 0.27373 0.27678 0.28003 0.28574 0.28967 0.29415 0.29949 0.30594 0.31705 0.33587 0.34927 0.36831 0.42235 0.43890 0.45532 0.45953 0.47186 0.49264 0.50812 0.51498 0.52273 0.53010 0.54029 0.55793 0.56985 0.57307 0.58056 0.58630 0.59902 0.61488 0.62995 0.63971 0.64798 0.65076 0.66246 0.66913 0.68822 0.92839 0.94549 0.95129 0.96452 0.97082 0.98864 0.99550 1.01205 1.02368 1.02557 1.03138 1.03791 1.04680 1.04950 1.05976 1.06426 1.08031 1.08253 1.08572 1.09298 1.09705 1.11080 1.11656 1.12262 1.13910 1.14783 1.16387 1.22227 1.23436 1.24433 1.26981 1.28173 1.28848 1.29389 1.30805 1.31760 1.32777 1.33508 1.35544 1.36408 1.36947 1.38975 1.41110 1.42276 1.42535 1.44474 1.45394 1.47608 1.48731 1.50121 1.50524 1.55461 1.56402 1.57200 1.58957 1.59445 1.61180 1.62458 1.62692 1.63968 1.66262 1.68161 1.69640 1.70514 1.72782 1.76291 1.77909 1.78418 1.79645 1.81869 1.82642 1.86193 2.02049 2.04267 2.04661 2.04896 2.05656 2.18730 2.21375 2.26088 2.28530 2.30944 2.33060 2.34255 2.35586 2.36136 2.38997 2.39601 2.44321 2.47495 2.52779 2.54643 2.57136 2.57885 2.61034 2.67429 2.68286 2.69432 2.71702 2.72845 2.73529 2.75474 2.77175 2.79988 2.81563 2.83083 2.83416 2.86621 3.06640 3.07782 3.08579 3.09095 3.09200 3.09551 3.10715 3.11527 3.13071 3.13987 3.14415 3.15121 3.15909 3.16531 3.16892 3.17247 3.18425 3.21632 3.29804 3.29865 3.31577 3.32333 3.33649 3.34904 3.35559 3.37121 3.38498 3.67781 3.68452 3.70332 3.70739 3.71962 3.72811 3.74262 3.74889 3.77557 3.90362 3.91036 3.91543 3.92500 3.93552 3.93762 3.94504 3.95886 3.96868 4.99855 5.00412 5.02075 5.02418 5.03536 5.04358 5.05292 5.07236 5.08418 5.35402 5.39236 5.40827 5.43226 5.43730 5.46240 5.47098 5.51185 5.53243 5.64575 5.65274 5.66861 5.67515 5.67810 5.70959 5.71542 5.75973 5.77814 49.87641 49.91061 49.91566 49.92230 49.92412 49.93293 49.93457 49.94511 49.97743 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 -0.745405 0.359025 0.393410 0.352598 0.374437 0.366856 -0.763891 0.340357 -0.787779 0.396164 0.422696 0.395952 -0.752661 0.376767 -0.760769 0.404708 -0.760790 0.387139 -0.753160 0.392737 0.366619 -0.745137 0.423017 0.320544 -0.784098 0.346465 0.434199 -0.00000 0.7865 0.1487 -1.9127 2.0734 -32.6126 -49.1685 -88.9826 0.3758 6.4406 5.8124 24.3086 7.7527 -32.0613 0.3758 6.4406 5.8124 55.9221 -0.3129 -2.3787 -17.3328 7.5228 -31.8614 -13.1479 -1.0102 -0.0517 0.3120 -917.9307 -683.9323 -805.0710 -33.1355 124.2181 19.1080 54.3652 -2.6562 7.2665 -188.5138 -314.8677 -337.8990 31.6941 -2.7249 5.9275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3304154 RMSD=1.357e-09 PG=C01 [X(H18O9)] 0 -0.5901286734 -2.3145722178 0.2888424959 0 -1.3723350133 -1.8973459999 -0.120594582 0 -0.4376925187 -1.7851807424 1.0990515181 0 -3.5629366421 -0.7661005777 -0.8748428397 0 -0.2948361915 1.71706081 -1.619184755 0 0.5283917889 -0.6871688191 -2.0921103506 0 2.3479166838 0.856370137 -0.2300923883 0 3.1767429863 1.0940286945 -0.6640862039 0 -1.7432939844 1.1637381469 0.9826437537 0 -1.2009735719 0.5842162629 1.5560907631 0 1.9964253113 0.0707983738 -0.7225174606 0 -1.0998163522 1.6090413144 0.388358368 0 0.0090309885 2.2885368874 -0.8864903913 0 0.873930355 1.9073190047 -0.6346179571 0 -2.6040337593 -0.6661472752 -0.8384897924 0 -2.4184177201 0.0195167045 -0.14888253 0 1.1745001257 -1.1930453839 -1.5607661354 0 0.6169541383 -1.6416868048 -0.8862723677 0 -0.8862438565 0.3468554115 -2.723233609 0 -1.6247838793 -0.0339395876 -2.1982292111 0 -1.1996664097 0.4109502105 -3.6333556549 0 2.3871000371 0.2677422943 2.442384904 0 2.4563239546 0.4696527772 1.4809679625 0 3.0110339898 -0.4522898934 2.5961397122 0 -0.1872328261 -0.6301165651 2.4783332039 0 -0.4516366051 -0.8783043298 3.3726123483 0 0.7515298033 -0.3297629791 2.5407002075 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:-.5901,-2.3146,.2888;-1.3723,-1.8973,-.1206;-.4377,-1.7852,1.0991;-3.5629,-.7661,-.8748;-.2948,1.7171,-1.6192;.5284,-.6872,-2.0921;2.3479,.8564,-.2301;3.1767,1.094,-.6641;-1.7433,1.1637,.9826;-1.201,.5842,1.5561;1.9964,.0708,-.7225;-1.0998,1.609,.3884;.009,2.2885,-.8865;.8739,1.9073,-.6346;-2.604,-.6661,-.8385;-2.4184,.0195,-.1489;1.1745,-1.193,-1.5608;.617,-1.6417,-.8863;-.8862,.3469,-2.7232;-1.6248,-.0339,-2.1982;-1.1997,.4109,-3.6334;2.3871,.2677,2.4424;2.4563,.4697,1.481;3.011,-.4523,2.5961;-.1872,-.6301,2.4783;-.4516,-.8783,3.3726;.7515,-.3298,2.5407; 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 CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 610.1048753880 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) -0.0259727566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.976506 0.000000 0.979761 1.540673 0.000000 3.548171 2.578244 3.834310 0.000000 4.470104 4.058413 4.435641 4.171405 0.000000 3.093294 2.994022 3.510337 4.269302 2.584895 0.000000 4.353881 4.629818 4.062516 6.163303 3.107171 3.026598 0.000000 5.168748 5.471546 4.945973 6.994840 3.654072 3.496524 0.965290 0.000000 3.729584 3.274902 3.227115 3.238153 3.028813 4.247414 4.278225 5.188771 0.000000 3.222115 2.999798 2.530914 3.648515 3.490959 4.232788 3.982354 4.934926 0.979183 0.000000 3.661025 3.947714 3.561980 5.624065 2.960417 2.146025 0.991540 1.563190 4.252951 3.959673 0.000000 3.957831 3.553597 3.530473 3.647456 2.165616 3.751849 3.582717 4.434167 0.982616 1.556952 3.631384 0.000000 4.788425 4.473967 4.553802 4.699989 0.977630 3.252396 2.819990 3.392744 2.798120 3.214813 2.982447 1.821125 0.000000 4.562961 4.448079 4.284918 5.185621 1.539995 2.995838 1.854931 2.442387 3.165172 3.294698 2.154189 2.243017 0.978171 0.000000 2.836194 1.883695 3.114376 0.964783 3.409041 3.374033 5.216322 6.045330 2.721375 3.044011 4.660554 2.990704 3.944689 4.331342 0.000000 2.997034 2.183907 2.955934 1.566568 3.090800 3.599892 4.839924 5.720650 1.745104 2.169790 4.452250 2.133993 3.403678 3.826133 0.990024 0.000000 2.791557 3.009402 3.166136 4.805838 3.260534 0.977596 2.710665 3.169183 4.531764 4.303061 1.724970 4.101621 3.732878 3.249670 3.882863 4.046329 0.000000 1.814034 2.146834 2.252639 4.270629 3.556643 1.540452 3.109195 3.753135 4.115098 3.771557 2.205076 3.890915 3.976962 3.567185 3.365817 3.537912 0.983401 0.000000 4.030321 3.470800 4.399618 3.438009 1.856381 1.862449 4.115234 4.615866 3.890419 4.297443 3.519780 3.364629 2.818735 3.145723 2.743945 3.013634 2.822993 3.096503 0.000000 3.529493 2.802245 3.917664 2.458424 2.273776 2.252584 4.522009 5.165324 3.400945 3.828400 3.911758 3.108925 3.127924 3.529439 1.790952 2.198303 3.096107 3.054746 0.982892 0.000000 4.814940 4.206844 5.272502 3.818362 2.565449 2.562711 4.936187 5.332553 4.708468 5.192338 4.336322 4.197568 3.539993 3.940983 3.308121 3.712159 3.536255 3.880708 0.964709 1.561486 0.000000 4.491101 5.038832 3.741456 6.890266 5.078352 4.992825 2.736814 3.310053 4.471444 3.709440 3.194999 4.263413 4.562919 3.800768 6.045470 5.465280 4.430521 4.226026 6.115934 6.141785 7.056913 0.000000 4.295806 4.777689 3.688559 6.580914 4.328493 4.221617 1.757564 2.347362 4.285659 3.659862 2.286031 3.890776 3.860368 3.007750 5.681298 5.159665 3.695914 3.666724 5.372444 5.517748 6.286972 0.984826 0.000000 4.664771 5.355628 3.988933 7.440651 5.779604 5.310214 3.184322 3.612151 5.274329 4.460611 3.509492 5.101223 5.352837 4.535721 6.585697 6.102188 4.604502 4.390157 6.642525 6.682200 7.568474 0.965081 1.549609 0.000000 2.791699 3.124862 1.816403 4.760006 4.723396 4.626481 3.996523 4.915670 2.806480 1.831067 3.937650 3.196034 4.458598 4.153927 4.104088 3.507488 4.299480 3.604242 5.338482 4.928713 6.281845 2.726652 3.031934 3.205372 0.000000 3.404656 3.753482 2.447795 5.266275 5.628370 5.555194 4.881196 5.774961 3.398568 2.449535 4.864555 3.938629 5.327387 5.057145 4.734047 4.132219 5.203999 4.456763 6.232916 5.755302 7.162773 3.199558 3.721766 3.574141 0.965009 0.000000 3.287914 3.748414 2.368721 5.520049 4.752790 4.651931 3.410668 4.263742 3.298823 2.370039 3.515509 3.437880 4.376349 3.886150 4.774085 4.171860 4.212622 3.671974 5.554198 5.309598 6.517268 1.744067 2.160653 2.263503 0.987612 1.562237 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:.2424,1.5599,-1.819;1.0672,1.6279,-1.3007;-.463,1.7446,-1.1646;3.094,2.0815,.227;1.3162,-1.5675,1.189;1.1534,-1.3638,-1.3828;-1.4888,-2.0294,-.0652;-1.752,-2.9408,-.2437;.4449,1.2468,1.8919;-.3291,1.5071,1.3516;-.8697,-1.7749,-.7967;.4202,.2648,1.9167;.5615,-1.5477,1.81;-.2072,-1.7838,1.2531;2.4041,1.4417,.0132;1.7592,1.4617,.764;.3364,-1.2288,-1.9024;.2439,-.2503,-1.9359;2.5587,-1.2922,-.1626;2.6974,-.3202,-.1174;3.432,-1.691,-.2566;-3.4357,-.1166,.1382;-2.7925,-.8544,.0288;-3.9584,-.1133,-.6731;-1.6642,1.9557,.1815;-2.123,2.7971,.2942;-2.3641,1.2592,.1624; 0.8396326 0.6379088 0.5541219 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= 1.41D-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= 561 560 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337488598094 -688.354304365468 -0.016815767374 -688.354375445638 -0.000071080170 -688.354388182950 -0.000012737312 -688.354395025741 -0.000006842791 -688.354395081292 -0.000000055551 -688.354395093101 -0.000000011809 -688.354395093480 -0.000000000379 -688.354395093 8 6.859064935698e+02 -2.847992857522e+03 8.636431468423e+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. PT911.100S Sat Oct 1 06:42:32 2022 -19.12948 -19.12843 -19.12780 -19.12778 -19.12421 -19.11406 -19.11319 -19.11302 -19.11200 -1.02770 -1.02178 -1.01850 -1.01029 -1.00727 -1.00554 -0.99675 -0.99279 -0.98734 -0.54788 -0.54015 -0.53569 -0.53182 -0.52953 -0.52447 -0.52108 -0.51983 -0.51731 -0.43904 -0.43210 -0.41306 -0.40948 -0.40448 -0.39359 -0.39064 -0.38307 -0.36827 -0.33147 -0.32931 -0.32659 -0.32423 -0.32333 -0.31962 -0.31633 -0.31453 -0.31239 0.00433 0.03433 0.04436 0.06507 0.06891 0.07448 0.09420 0.10423 0.10633 0.11696 0.11819 0.12748 0.14182 0.14529 0.14853 0.15646 0.15735 0.16712 0.17075 0.18167 0.18641 0.19169 0.20218 0.20470 0.21229 0.21393 0.21835 0.22932 0.23315 0.23442 0.24117 0.25183 0.25432 0.26166 0.26663 0.27100 0.27352 0.27647 0.28192 0.28677 0.29176 0.29645 0.30189 0.31255 0.32492 0.33007 0.36238 0.38549 0.40571 0.44372 0.44771 0.45914 0.46196 0.47875 0.48677 0.48888 0.49768 0.50950 0.51832 0.52914 0.53060 0.54064 0.54415 0.55321 0.56396 0.56489 0.57039 0.58523 0.59022 0.60136 0.60702 0.61940 0.62847 0.63582 0.65592 0.66468 0.66967 0.68110 0.69328 0.69607 0.69620 0.72697 0.73738 0.74970 0.75453 0.76843 0.78993 0.80430 0.80942 0.82635 0.83055 0.84134 0.84671 0.85552 0.86182 0.86444 0.87285 0.87378 0.88662 0.89540 0.90177 0.90703 0.91555 0.92360 0.94046 0.94198 0.94424 0.94598 0.95803 0.96124 0.96960 0.98151 0.98809 0.99453 1.00898 1.01198 1.01680 1.02221 1.02869 1.04718 1.05093 1.05630 1.06375 1.07360 1.08176 1.09601 1.09886 1.10701 1.10905 1.11466 1.12169 1.12714 1.13742 1.15100 1.16558 1.16982 1.18602 1.20064 1.20797 1.21078 1.22424 1.24034 1.25107 1.26113 1.27056 1.27788 1.29098 1.29926 1.31420 1.32436 1.32846 1.33718 1.35183 1.36611 1.37210 1.38389 1.40014 1.40832 1.41919 1.42776 1.44552 1.46162 1.47984 1.49273 1.50478 1.51228 1.53050 1.53836 1.55128 1.56071 1.57304 1.57682 1.58197 1.58493 1.60292 1.62574 1.63802 1.65658 1.70034 1.70165 1.74072 1.74648 1.76551 1.78930 1.80387 1.82431 1.84137 1.90975 1.92098 1.93763 1.97456 2.03569 2.06214 2.07883 2.11420 2.13157 2.17475 2.20146 2.21912 2.23408 2.23492 2.25422 2.27626 2.29875 2.33202 2.34810 2.36433 2.70479 2.71953 2.72342 2.72751 2.75228 2.75480 2.76009 2.77531 2.78341 2.83245 2.86262 2.86680 2.88107 2.89046 2.92704 2.95163 2.99407 3.03576 3.09250 3.10080 3.12070 3.15906 3.17761 3.18028 3.19871 3.20757 3.22168 3.22725 3.25120 3.26900 3.27954 3.29978 3.31333 3.32215 3.33081 3.35040 3.37229 3.37542 3.39118 3.40762 3.41287 3.42401 3.43045 3.44060 3.44593 3.45071 3.46234 3.47406 3.48488 3.48853 3.49765 3.51294 3.51705 3.52932 3.53133 3.53890 3.56091 3.57272 3.59275 3.59626 3.61257 3.62808 3.63623 3.79453 3.80953 3.83510 3.85400 3.85676 3.93821 3.95372 3.97242 3.99819 4.01142 4.03343 4.04167 4.05439 4.08663 4.10321 4.11303 4.15362 4.16275 4.17107 4.17645 4.18720 4.20481 4.20882 4.21696 4.24837 4.25645 4.29025 4.31258 4.33892 4.35294 4.36307 4.36572 4.38385 4.39733 4.43386 4.44377 4.63840 4.64174 4.64650 4.65007 4.65819 4.73205 4.74145 4.78035 4.80449 4.83693 4.84863 4.85516 4.87232 4.88779 4.88901 4.89764 4.91129 4.93273 5.01953 5.02182 5.04625 5.04839 5.05436 5.14520 5.15083 5.16345 5.18207 5.19148 5.19944 5.20501 5.21243 5.22620 5.24239 5.25394 5.26597 5.28347 5.29273 5.29359 5.29734 5.31298 5.32435 5.33489 5.35121 5.36257 5.37391 5.38056 5.38806 5.39343 5.40370 5.40757 5.41009 5.42221 5.42998 5.43390 5.45242 5.46202 5.46631 5.47403 5.47701 5.52224 5.53704 5.54689 5.56523 5.57546 5.58294 5.58514 5.59025 5.59336 5.60677 5.60750 5.61834 5.62347 5.64882 5.66203 5.69235 5.70422 5.71586 5.73170 5.74712 5.76577 5.77426 5.78446 5.79554 5.81967 5.86767 5.89262 5.91643 5.93504 5.95867 5.96972 6.92825 6.94266 6.95756 6.97606 6.97645 6.99243 7.00143 7.00868 7.01649 7.02951 7.03715 7.05778 7.06714 7.08830 7.09695 7.11919 7.13494 7.17779 14.36233 14.36612 14.37676 14.38136 14.38413 14.38574 14.39181 14.39582 14.39998 14.40160 14.40694 14.41185 14.41343 14.42287 14.43744 14.44067 14.44911 14.45702 14.45713 14.46035 14.48187 14.48705 14.49417 14.49577 14.50715 14.52275 14.53106 14.66751 14.67120 14.67617 14.68377 14.68530 14.69056 14.70247 14.70468 14.71397 15.05038 15.05742 15.06206 15.06433 15.07089 15.07488 15.08281 15.08955 15.09136 50.01206 50.02346 50.02778 50.03317 50.04290 50.06467 50.07426 50.08527 50.10842 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 -0.817407 0.379619 0.431263 0.311365 0.390719 0.387409 -0.797743 0.296310 -0.876704 0.429394 0.503082 0.441928 -0.811466 0.409571 -0.757767 0.463894 -0.840926 0.430722 -0.723748 0.419704 0.326539 -0.812746 0.502440 0.297941 -0.766503 0.299179 0.483934 -0.00000 0.7384 0.1404 -1.8222 1.9711 -32.6690 -48.8533 -87.3225 0.3199 6.1499 5.6403 23.6126 7.4283 -31.0409 0.3199 6.1499 5.6403 54.1814 -0.4122 -2.2591 -16.7900 7.6899 -30.5638 -12.7589 -0.9701 0.0749 0.3989 -915.8825 -682.9328 -789.0963 -33.8277 118.4445 18.1836 54.1801 -1.0539 6.1296 -188.8195 -313.4104 -331.8389 30.6435 -2.9413 6.1579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3543951 RMSD=6.823e-09 Dipole=-0.0010011,-0.6782397,-0.3760185 Quadrupole=12.2211003,-21.225064,9.0039636,4.0862039,7.213133,-8.0624394 PG=C01 [X(H18O9)] 0 -0.5901286734 -2.3145722178 0.2888424959 0 -1.3723350133 -1.8973459999 -0.120594582 0 -0.4376925187 -1.7851807424 1.0990515181 0 -3.5629366421 -0.7661005777 -0.8748428397 0 -0.2948361915 1.71706081 -1.619184755 0 0.5283917889 -0.6871688191 -2.0921103506 0 2.3479166838 0.856370137 -0.2300923883 0 3.1767429863 1.0940286945 -0.6640862039 0 -1.7432939844 1.1637381469 0.9826437537 0 -1.2009735719 0.5842162629 1.5560907631 0 1.9964253113 0.0707983738 -0.7225174606 0 -1.0998163522 1.6090413144 0.388358368 0 0.0090309885 2.2885368874 -0.8864903913 0 0.873930355 1.9073190047 -0.6346179571 0 -2.6040337593 -0.6661472752 -0.8384897924 0 -2.4184177201 0.0195167045 -0.14888253 0 1.1745001257 -1.1930453839 -1.5607661354 0 0.6169541383 -1.6416868048 -0.8862723677 0 -0.8862438565 0.3468554115 -2.723233609 0 -1.6247838793 -0.0339395876 -2.1982292111 0 -1.1996664097 0.4109502105 -3.6333556549 0 2.3871000371 0.2677422943 2.442384904 0 2.4563239546 0.4696527772 1.4809679625 0 3.0110339898 -0.4522898934 2.5961397122 0 -0.1872328261 -0.6301165651 2.4783332039 0 -0.4516366051 -0.8783043298 3.3726123483 0 0.7515298033 -0.3297629791 2.5407002075