Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF2 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ 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:.4794,-1.2977,-2.0022;.1978,-.3796,-2.1615;-.1667,-1.6567,-1.3694;.8459,-.8939,2.1591;-.2838,-2.0413,.8592;-1.0994,1.5974,-1.671;.2983,.9201,2.2289;.497,1.5017,2.9644;-2.5276,1.7966,-.9757;-3.2814,1.4412,-1.4492;.7985,1.2741,1.4405;-2.4795,1.2851,-.1211;-1.0682,-2.0766,.2414;-1.4692,-2.9391,.3625;1.032,-1.7714,1.7818;1.7341,-1.6103,1.128;-.1798,1.4403,-2.0298;-.0705,2.0329,-2.7755;2.5619,-.9617,-.4469;1.8323,-1.1412,-1.1037;3.3727,-1.305,-.8251;-2.2615,.3212,1.1773;-1.4799,.6313,1.6667;-2.0017,-.5586,.8543;1.6418,1.6597,.1063;2.1722,.8678,-.0834;1.0231,1.7191,-.644; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211437/Gau-33411.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211437/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF2/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF2 gas 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 4 5 5 6 6 7 7 7 9 9 11 12 13 13 15 16 17 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 10 12 25 22 14 24 16 19 18 27 20 21 26 23 24 26 27 0.9735 0.973 1.6316 1.8634 1.8931 1.8961 0.9731 0.9991 1.6296 1.6009 0.9995 0.9585 0.9985 1.8872 0.9585 0.9971 1.6248 1.6317 0.9589 1.8845 0.9728 1.8937 0.9587 1.8561 0.9979 0.9583 1.9056 0.9729 0.9726 0.9718 0.9744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 2 2 3 1 7 4 4 4 8 8 11 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 2 6 6 18 16 16 16 20 20 21 12 12 23 7 11 11 26 19 1 1 1 3 4 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 26 3 20 20 13 15 8 11 23 11 23 23 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 27 18 27 27 20 21 26 21 26 26 23 24 24 22 26 27 27 25 105.2011 103.858 103.1732 162.0689 158.7776 123.291 99.5219 96.5856 106.6768 121.1172 106.9186 116.1646 105.3905 105.7373 98.3057 120.415 109.5071 106.3794 99.164 118.4447 102.3775 104.4383 103.2748 158.6154 111.4314 121.7054 93.9079 106.6783 107.7363 114.4511 99.5643 125.1305 94.6354 107.1197 98.5475 126.3176 108.6228 107.8067 103.9296 162.8617 104.4874 108.4943 104.2354 158.6282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 13 9 7 9 1 13 17 1 13 9 7 9 1 13 17 2 5 6 11 12 20 24 27 2 5 6 11 12 20 24 27 17 15 17 25 22 19 22 25 17 15 17 25 22 19 22 25 4 1 3 3 1 5 6 5 4 1 3 3 1 5 6 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.7606 177.2016 174.1691 172.5061 173.3695 173.1685 168.5771 176.2035 173.3818 184.3888 184.0288 180.2487 187.1285 192.8128 175.6456 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 3 20 20 20 2 20 2 2 2 3 3 3 1 1 1 15 15 15 7 7 4 4 8 8 23 23 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 4 8 11 3 3 5 5 14 14 4 5 15 15 15 2 2 6 6 18 18 16 20 21 12 24 11 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 19 19 19 22 22 25 25 17 17 17 17 17 17 3 3 19 19 19 19 19 19 13 13 13 7 7 7 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 23 23 23 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 26 26 26 23 23 26 26 6 18 27 6 18 27 13 13 16 21 26 16 21 26 5 14 24 8 11 23 5 16 26 27 26 27 26 27 2 18 27 2 18 27 23 24 23 24 4 16 4 16 4 16 22 22 22 12 23 12 23 12 23 19 19 20 21 26 11 26 11 26 11 26 25 25 25 7 7 19 19 -18.6154 -149.847 90.1754 -123.5242 105.2441 -14.7335 -82.5021 26.0704 108.6682 -119.0595 13.5583 0.4026 132.6749 -94.7073 -27.7092 -142.3019 75.1447 -165.7837 -48.5092 59.9363 -44.1492 63.2636 -8.371 101.2454 120.0249 -130.3588 -106.8659 2.7504 -61.5958 74.8509 -161.6955 54.4084 -169.145 -45.6913 56.0057 -54.6972 177.7074 67.0045 102.0403 -5.2083 -132.3173 120.4341 -8.3222 -115.5708 -46.6349 177.7142 55.439 24.6844 -86.758 125.1429 13.7004 -121.2917 127.2658 -67.5294 39.2186 -41.3934 -160.3118 58.0969 -85.9401 21.6498 26.6386 134.2285 147.6194 -104.7907 -57.1382 43.2757 161.9558 -83.2786 31.3075 55.8492 -57.9516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 616.3558327635 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= 2.55D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 17 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00188 0.00441 0.00566 0.00608 0.00708 0.00759 0.00924 0.01130 0.01425 0.01466 0.01915 0.02162 0.02173 0.02324 0.02585 0.02704 0.03023 0.03363 0.03819 0.03895 0.04109 0.04345 0.04365 0.04548 0.04739 0.04884 0.04915 0.05314 0.05410 0.05511 0.05655 0.05676 0.05918 0.06030 0.06094 0.06325 0.06510 0.06875 0.06973 0.07016 0.07495 0.07794 0.07870 0.07968 0.08318 0.08512 0.08724 0.09011 0.09890 0.10117 0.11393 0.12522 0.12641 0.13333 0.15032 0.16777 0.39595 0.41362 0.42390 0.45305 0.46316 0.46695 0.48524 0.49167 0.49818 0.50353 0.51413 0.51840 0.53592 0.55730 0.55769 0.55826 0.55859 0.60818 -2.06827493e-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 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 1.84301 1.84326 3.15210 3.53937 3.56220 3.57743 1.84298 1.88553 3.15194 3.14809 1.87847 1.81738 1.88432 3.54010 1.81548 1.87961 3.14794 3.15276 1.81762 3.55347 1.84220 3.58367 1.81765 3.54888 1.88480 1.81688 3.58006 1.84359 1.84255 1.84174 1.84390 1.85301 1.88301 1.85859 2.81726 2.77565 2.19251 1.72433 1.63886 1.86973 2.14251 1.83098 2.20810 1.85432 1.86568 1.72941 2.16910 1.77359 1.86984 1.71924 2.11504 1.84835 1.82950 1.85124 2.76552 1.92543 2.13550 1.56647 1.86504 1.89121 2.05920 1.73731 2.21585 1.61254 1.87773 1.68099 2.22505 1.93971 1.97263 1.82704 2.87636 1.86619 1.96126 1.82929 2.78765 2.93537 2.99869 3.02552 2.97784 3.02266 2.99769 3.03457 2.95045 3.01539 2.97680 3.29613 3.22223 3.07912 3.32311 3.37053 3.08778 -0.29563 -2.58595 1.58599 -2.22211 1.77076 -0.34048 -1.69630 0.30724 1.87879 -2.04751 0.26597 -0.06415 2.29274 -1.67696 -0.25300 -2.31321 1.50468 -2.91867 -0.85008 0.99564 -0.82080 1.13234 -0.16194 1.79880 2.12186 -2.20059 -1.81396 0.14678 -1.39304 1.01353 -3.02913 0.78269 -3.09393 -0.85340 1.08095 -0.93409 -2.82021 1.44795 1.71441 -0.18954 -2.28246 2.09677 -0.06529 -1.96924 -0.96242 2.91981 0.78609 0.45901 -1.57099 2.20513 0.17514 -2.07050 2.18270 -1.30988 0.64119 -0.58829 -2.69412 1.10142 -1.48353 0.46994 0.43855 2.39202 2.60318 -1.72653 -0.95494 0.78824 2.84599 -1.36300 0.77203 0.97788 -1.10729 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00021 0.00089 0.00072 0.00047 -0.00003 -0.00002 0.00027 0.00032 0.00003 0.00003 -0.00002 0.00074 0.00004 -0.00003 0.00024 0.00059 0.00003 0.00117 0.00000 0.00033 0.00003 0.00082 0.00008 0.00003 0.00049 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00006 -0.00010 0.00022 -0.00004 -0.00006 0.00032 -0.00031 0.00003 -0.00020 0.00041 -0.00026 -0.00020 -0.00019 0.00002 -0.00027 -0.00007 0.00003 0.00012 0.00023 0.00038 0.00021 -0.00019 0.00008 -0.00034 0.00041 0.00005 -0.00023 -0.00036 0.00041 0.00009 -0.00010 0.00015 -0.00013 0.00006 -0.00002 -0.00001 0.00005 0.00006 0.00004 0.00010 -0.00037 0.00003 -0.00014 -0.00015 -0.00022 0.00039 -0.00036 0.00017 -0.00009 -0.00039 0.00032 -0.00011 -0.00048 -0.00045 0.00004 0.00002 -0.00030 0.00020 -0.00034 0.00013 0.00040 -0.00027 0.00031 0.00058 -0.00009 -0.00069 -0.00082 0.00009 -0.00015 -0.00009 0.00014 -0.00010 -0.00003 0.00051 0.00060 0.00063 -0.00006 0.00022 0.00063 -0.00065 -0.00062 0.00003 -0.00011 0.00015 0.00001 0.00030 0.00015 0.00077 0.00068 0.00078 0.00011 0.00002 0.00012 -0.00027 -0.00041 -0.00088 -0.00102 -0.00019 -0.00042 -0.00043 -0.00066 -0.00010 -0.00033 -0.00100 -0.00043 -0.00071 0.00004 0.00013 0.00005 0.00015 0.00034 0.00043 0.00084 0.00127 -0.00072 -0.00056 -0.00063 -0.00009 -0.00004 -0.00044 -0.00038 -0.00076 -0.00070 0.00005 0.00016 0.00003 0.00106 0.00115 -0.00001 0.00035 0.00000 0.00000 -0.00022 -0.00031 -0.00033 -0.00009 -0.00001 -0.00002 -0.00018 -0.00015 -0.00001 -0.00002 0.00001 -0.00026 -0.00002 -0.00002 -0.00023 -0.00018 -0.00003 -0.00013 -0.00001 -0.00007 -0.00002 -0.00038 -0.00000 -0.00002 -0.00009 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00020 0.00006 0.00011 0.00007 0.00006 -0.00005 -0.00012 0.00010 0.00004 -0.00008 0.00005 0.00004 0.00010 0.00005 -0.00015 -0.00002 0.00017 -0.00002 0.00001 0.00009 0.00000 0.00010 0.00004 -0.00007 0.00010 -0.00005 0.00003 -0.00003 -0.00001 -0.00009 -0.00001 -0.00005 0.00011 -0.00004 0.00004 0.00012 0.00013 0.00001 0.00007 0.00008 -0.00005 -0.00002 -0.00000 -0.00007 -0.00026 0.00001 0.00006 -0.00015 -0.00007 -0.00021 0.00008 -0.00011 -0.00015 -0.00021 0.00008 -0.00020 0.00013 -0.00002 0.00006 0.00010 -0.00002 0.00003 -0.00003 -0.00015 -0.00010 -0.00017 0.00010 -0.00001 -0.00001 0.00005 -0.00011 -0.00011 -0.00005 -0.00001 -0.00020 -0.00002 -0.00003 0.00010 -0.00001 -0.00014 0.00001 -0.00009 -0.00009 -0.00004 -0.00003 0.00004 0.00005 -0.00025 -0.00023 -0.00021 -0.00000 0.00001 0.00004 -0.00014 -0.00025 0.00003 -0.00008 -0.00012 -0.00014 -0.00019 -0.00022 -0.00008 -0.00010 -0.00007 -0.00006 -0.00016 0.00029 0.00013 0.00033 0.00017 0.00060 0.00043 0.00009 0.00024 -0.00007 -0.00013 -0.00013 -0.00003 0.00006 -0.00011 -0.00002 -0.00013 -0.00004 0.00008 -0.00001 0.00012 0.00003 0.00025 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-0.00002 0.00034 0.00021 0.00052 0.00045 0.00057 0.00011 0.00003 0.00016 -0.00041 -0.00067 -0.00084 -0.00110 -0.00031 -0.00057 -0.00062 -0.00088 -0.00018 -0.00044 -0.00107 -0.00049 -0.00087 0.00032 0.00025 0.00038 0.00031 0.00093 0.00086 0.00093 0.00151 -0.00080 -0.00069 -0.00076 -0.00013 0.00003 -0.00055 -0.00040 -0.00089 -0.00074 0.00013 0.00015 0.00014 0.00109 0.00141 -0.00002 0.00037 1.84300 1.84325 3.15167 3.53994 3.56259 3.57780 1.84294 1.88549 3.15204 3.14827 1.87850 1.81739 1.88430 3.54057 1.81549 1.87956 3.14795 3.15317 1.81762 3.55451 1.84220 3.58393 1.81767 3.54932 1.88488 1.81689 3.58046 1.84357 1.84250 1.84173 1.84389 1.85303 1.88315 1.85855 2.81760 2.77568 2.19251 1.72460 1.63843 1.86986 2.14235 1.83132 2.20789 1.85416 1.86559 1.72948 2.16868 1.77350 1.87005 1.71935 2.11528 1.84882 1.82971 1.85115 2.76564 1.92502 2.13601 1.56647 1.86484 1.89082 2.05960 1.73732 2.21575 1.61264 1.87770 1.68101 2.22507 1.93982 1.97281 1.82711 2.87647 1.86637 1.96084 1.82930 2.78750 2.93516 2.99820 3.02592 2.97755 3.02269 2.99753 3.03397 2.95085 3.01517 2.97617 3.29548 3.22235 3.07895 3.32294 3.37071 3.08750 -0.29540 -2.58556 1.58575 -2.22183 1.77120 -0.34068 -1.69717 0.30652 1.87887 -2.04767 0.26594 -0.06412 2.29253 -1.67705 -0.25250 -2.31282 1.50529 -2.91877 -0.84976 0.99626 -0.82158 1.13174 -0.16200 1.79860 2.12197 -2.20060 -1.81362 0.14699 -1.39252 1.01398 -3.02856 0.78280 -3.09389 -0.85324 1.08053 -0.93475 -2.82105 1.44685 1.71410 -0.19011 -2.28308 2.09589 -0.06547 -1.96968 -0.96349 2.91933 0.78522 0.45933 -1.57074 2.20552 0.17545 -2.06956 2.18356 -1.30896 0.64270 -0.58908 -2.69482 1.10067 -1.48365 0.46997 0.43800 2.39162 2.60229 -1.72727 -0.95480 0.78839 2.84614 -1.36191 0.77344 0.97786 -1.10691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001367 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.014466e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 7 9 9 11 12 13 13 15 16 17 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 10 12 25 22 14 24 16 19 18 27 20 21 26 23 24 26 27 0.9753 0.9754 1.668 1.873 1.885 1.8931 0.9753 0.9978 1.6679 1.6659 0.994 0.9617 0.9971 1.8733 0.9607 0.9946 1.6658 1.6684 0.9618 1.8804 0.9749 1.8964 0.9619 1.878 0.9974 0.9615 1.8945 0.9756 0.975 0.9746 0.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 2 2 3 1 7 4 4 4 8 8 11 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 2 6 6 18 16 16 16 20 20 21 12 12 23 7 11 11 26 19 1 1 1 3 4 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 26 3 20 20 13 15 8 11 23 11 23 23 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 27 18 27 27 20 21 26 21 26 26 23 24 24 22 26 27 27 25 106.1697 107.8887 106.4892 161.4172 159.0332 125.6218 98.7969 93.8998 107.1275 122.7568 104.9075 126.5147 106.2448 106.8955 99.0877 124.2805 101.6191 107.1341 98.5052 121.1828 105.9024 104.8226 106.0683 158.4528 110.3192 122.3551 89.752 106.8589 108.3584 117.9835 99.5408 126.9588 92.3916 107.5858 96.3137 127.486 111.1373 113.0234 104.6815 164.8034 106.9247 112.3719 104.8109 159.7203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 13 9 7 9 1 13 17 1 13 9 7 9 1 13 2 5 6 11 12 20 24 27 2 5 6 11 12 20 24 17 15 17 25 22 19 22 25 17 15 17 25 22 19 22 4 1 3 3 1 5 6 5 4 1 3 3 1 5 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.1845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.812 173.3495 170.6179 173.1857 171.7551 173.868 169.0482 172.7693 170.5582 188.8546 184.6204 176.4205 190.4 193.1173 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 3 3 3 20 20 20 2 20 2 2 2 3 3 3 1 1 1 15 15 15 7 7 4 4 8 8 23 23 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 4 8 11 3 3 5 5 14 14 4 5 15 15 15 2 2 6 6 18 18 16 20 21 12 24 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 19 19 19 22 22 25 17 17 17 17 17 17 3 3 19 19 19 19 19 19 13 13 13 7 7 7 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 23 23 23 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 26 26 26 23 23 26 6 18 27 6 18 27 13 13 16 21 26 16 21 26 5 14 24 8 11 23 5 16 26 27 26 27 26 27 2 18 27 2 18 27 23 24 23 24 4 16 4 16 4 16 22 22 22 12 23 12 23 12 23 19 19 20 21 26 11 26 11 26 11 26 25 25 25 7 7 19 -16.9382 -148.1638 90.8708 -127.3173 101.4572 -19.5083 -97.1908 17.6038 107.6465 -117.3139 15.2391 -3.6753 131.3643 -96.0827 -14.4959 -132.5374 86.2121 -167.2275 -48.7061 57.0459 -47.0284 64.8784 -9.2786 103.0637 121.5735 -126.0842 -103.9323 8.41 -79.8151 58.071 -173.5562 44.845 -177.2689 -48.8961 61.9336 -53.5191 -161.5859 82.9614 98.2287 -10.86 -130.7752 120.1362 -3.7406 -112.8293 -55.1425 167.2931 45.0395 26.2991 -90.0109 126.3448 10.0347 -118.6307 125.0593 -75.0508 36.7375 -33.7064 -154.3619 63.1067 -84.9998 26.9259 25.1271 137.0527 149.1515 -98.9228 -54.7139 45.1628 163.0634 -78.094 44.2341 56.0282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0261428071 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:.4794,-1.2977,-2.0022;.1978,-.3796,-2.1615;-.1667,-1.6567,-1.3694;.8459,-.8939,2.1591;-.2838,-2.0413,.8592;-1.0994,1.5974,-1.671;.2983,.9201,2.2289;.497,1.5017,2.9644;-2.5276,1.7966,-.9757;-3.2814,1.4412,-1.4492;.7985,1.2741,1.4405;-2.4795,1.2851,-.1211;-1.0682,-2.0766,.2414;-1.4692,-2.9391,.3626;1.032,-1.7714,1.7818;1.7341,-1.6103,1.128;-.1798,1.4403,-2.0298;-.0705,2.0329,-2.7755;2.5619,-.9617,-.4469;1.8323,-1.1412,-1.1037;3.3727,-1.305,-.8251;-2.2615,.3212,1.1773;-1.4799,.6313,1.6667;-2.0017,-.5586,.8543;1.6418,1.6597,.1063;2.1722,.8678,-.0834;1.0231,1.7191,-.644; 0.000000 0.973451 0.000000 0.973021 1.546318 0.000000 4.196902 4.399131 3.749376 0.000000 3.053374 3.481061 2.264608 2.069406 0.000000 3.314258 2.414960 3.398521 4.965938 4.506372 0.000000 4.780596 4.579889 4.450195 1.896138 3.314353 4.197825 0.000000 5.701304 5.468499 5.403559 2.551324 4.194598 4.903570 0.958507 0.000000 4.435155 3.683713 4.201606 5.333464 4.809413 1.600920 4.361596 4.975931 0.000000 4.685260 3.990962 4.393694 5.958787 5.142199 2.198836 5.158934 5.810369 0.958485 0.000000 4.309095 4.008763 4.173325 2.284455 3.535654 3.658952 0.998500 1.570046 4.144124 5.002376 0.000000 4.354875 3.755343 3.944779 4.583138 4.104481 2.098705 3.656743 4.292636 0.997141 1.559305 3.630911 0.000000 2.834701 3.202566 1.893068 2.956417 0.999143 4.142087 3.846868 4.761284 4.314230 4.486816 4.018674 3.663919 0.000000 3.476149 3.962444 2.518136 3.573553 1.567803 4.985239 4.636961 5.509734 5.033666 5.074840 4.904645 4.370207 0.958853 0.000000 3.853406 4.264157 3.373532 0.973146 1.629595 5.273909 2.825334 3.521101 5.745029 6.274271 3.073427 5.029319 2.622478 3.103927 0.000000 3.386745 3.833493 3.138854 1.537987 2.080843 5.113957 3.110714 3.819379 5.847585 6.411634 3.048398 5.262862 2.975995 3.551468 0.972788 0.000000 2.816431 1.863373 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0.8097674 0.6498163 0.5842765 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= 3.01D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -1.25180229e-02 5.62068087e-01 -3.30071805e-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 0.001577652 -0.000670425 -0.000304503 -0.001620728 0.002521596 -0.000847385 -0.002925934 -0.000990030 0.001245425 -0.000033476 0.002487054 0.001695286 0.000310936 -0.001348408 0.001352832 -0.000563387 0.000823156 -0.000856499 -0.002624552 -0.003253185 -0.000456057 0.000588706 0.002015781 0.002810707 0.000762189 0.001496898 0.000188333 -0.003450082 -0.000242252 -0.001403637 0.001065865 0.001488173 0.000226067 -0.001176952 -0.000396620 0.000664072 -0.000362741 0.002621050 -0.002284123 -0.001795627 -0.003059691 0.000235094 -0.001046380 -0.001164916 -0.000057555 0.002879943 0.000668447 -0.000996521 0.002855553 -0.002149081 0.001577082 0.000335779 0.002097044 -0.002784858 -0.000800896 0.001649587 0.003497504 0.000247367 -0.000984328 -0.001938764 0.003081299 -0.001096478 -0.001079269 -0.001332641 0.001460596 -0.000014607 0.002403255 0.000310758 0.002349264 0.000808645 -0.003253384 -0.000536104 -0.000216882 0.001045791 0.001276449 0.002136631 -0.002392754 -0.000906943 -0.001103541 0.000315622 -0.002651291 0.003497504 0.001708373 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.292025278891 -688.292026161512 -0.000000882621 -688.292026156336 0.000000005175 -688.292026175917 -0.000000019580 -688.292026176308 -0.000000000391 -688.292026176336 -0.000000000029 -688.292026176369 -0.000000000033 -688.292026176 7 6.860734375605e+02 -2.853003126635e+03 8.663005941767e+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) PT6315.500S Thu Sep 29 22:06:22 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 -0.639667 0.350307 0.347659 0.341873 0.407546 0.450746 -0.787321 0.297611 -0.704024 0.267951 0.423795 0.429409 -0.754600 0.292704 -0.626725 0.351865 -0.782395 0.294365 -0.781267 0.411479 0.306103 -0.647322 0.352458 0.335634 -0.625957 0.335256 0.352517 -0.00000 -19.14147 -19.13741 -19.13729 -19.13565 -19.12501 -19.11789 -19.11745 -19.11740 -19.11171 -1.03664 -1.03114 -1.02598 -1.02570 -1.01411 -1.00599 -1.00375 -0.99805 -0.99445 -0.55973 -0.55549 -0.55326 -0.55141 -0.53758 -0.53268 -0.52872 -0.52769 -0.52359 -0.45188 -0.43850 -0.42237 -0.41722 -0.40537 -0.38997 -0.38770 -0.38132 -0.35970 -0.33982 -0.33515 -0.33430 -0.33255 -0.32425 -0.32096 -0.31591 -0.31529 -0.30999 -0.00568 0.02313 0.03014 0.03286 0.04972 0.08533 0.08935 0.09422 0.09700 0.10470 0.10836 0.12713 0.13545 0.13881 0.14989 0.15142 0.15478 0.16116 0.17223 0.17426 0.18202 0.19717 0.20119 0.20630 0.21100 0.22149 0.22370 0.23129 0.23942 0.24053 0.24535 0.24715 0.25341 0.26400 0.26638 0.26890 0.27474 0.27600 0.28189 0.28974 0.29197 0.29454 0.30105 0.30502 0.30927 0.32239 0.33790 0.40064 0.43917 0.44021 0.44594 0.45137 0.47128 0.47586 0.49868 0.52294 0.52887 0.54303 0.54940 0.56004 0.56866 0.57098 0.57892 0.59270 0.59898 0.60832 0.61868 0.62718 0.64066 0.65346 0.66401 0.67098 0.91977 0.93334 0.94601 0.95449 0.96877 0.97412 0.97900 0.99033 0.99332 1.00794 1.02035 1.02815 1.03805 1.03984 1.05543 1.05680 1.05846 1.06538 1.07203 1.07980 1.08820 1.09632 1.10282 1.10986 1.12221 1.13188 1.16695 1.20608 1.22515 1.25855 1.26660 1.27858 1.29352 1.30451 1.30908 1.31525 1.32840 1.33497 1.35347 1.37198 1.38846 1.40397 1.40754 1.41567 1.42193 1.43428 1.45577 1.48146 1.48945 1.50532 1.51716 1.52735 1.54967 1.56298 1.56649 1.58535 1.59338 1.61817 1.63431 1.64383 1.66050 1.70824 1.72719 1.73590 1.74988 1.76537 1.76941 1.80200 1.80824 1.82051 1.83870 1.85515 2.02259 2.02583 2.02705 2.03065 2.03977 2.17325 2.20968 2.21740 2.24310 2.28675 2.30480 2.30936 2.31059 2.32559 2.36942 2.38425 2.40529 2.43021 2.47464 2.50002 2.51786 2.52776 2.53157 2.62042 2.64314 2.65511 2.66528 2.69968 2.70440 2.73393 2.74692 2.76844 2.80343 2.81855 2.84559 2.87825 3.05172 3.06565 3.07262 3.08166 3.10662 3.11459 3.12115 3.12919 3.13047 3.14077 3.14621 3.15298 3.15465 3.17800 3.18762 3.19578 3.20161 3.21708 3.29919 3.30386 3.30630 3.31273 3.31817 3.33482 3.34960 3.36070 3.37703 3.66004 3.66980 3.68723 3.68911 3.70506 3.75039 3.75526 3.76010 3.77390 3.89223 3.90024 3.90206 3.91280 3.91643 3.92768 3.93598 3.94504 3.95021 4.96704 5.00342 5.00534 5.00880 5.01425 5.02201 5.02437 5.03812 5.06781 5.37122 5.37372 5.39479 5.41091 5.42906 5.43531 5.47598 5.48158 5.49547 5.64732 5.65185 5.66442 5.66813 5.67707 5.68400 5.69924 5.72858 5.75518 49.86842 49.90202 49.91135 49.91810 49.91929 49.92693 49.94361 49.94902 49.96160 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 -0.657866 0.356465 0.356061 0.340793 0.400220 0.423452 -0.773467 0.303031 -0.705747 0.276026 0.415496 0.421793 -0.752677 0.298857 -0.632099 0.348223 -0.753275 0.296972 -0.761546 0.397966 0.310027 -0.666500 0.356380 0.349567 -0.636578 0.333591 0.354834 -0.00000 -1.79236076e-01 5.23900109e-01 -3.11191279e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4556 1.3316 -0.7910 1.6144 -54.3639 -56.4656 -56.8050 -0.8518 3.3450 0.6859 1.5143 -0.5874 -0.9269 -0.8518 3.3450 0.6859 -25.2405 34.6871 -0.5572 0.7177 42.4923 -22.0238 4.2141 -46.8310 4.8556 1.7986 -1035.6826 -797.4592 -581.4991 85.5738 85.3968 -47.7224 8.3382 -7.3509 -5.7467 -289.3249 -297.0248 -225.2463 10.7139 -10.9477 -24.9136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2920262 2.835E-9 1.681E-5 1.6246946,-1.9402412,0.3155466,0.381355,1.7693645,-1.1333612 C01 [X(H18O9)] 0.0162002 -0.0079045 -0.634911 0.000017486 0.000016586 0.000005841 -0.000020127 -0.000007971 0.000005304 0.000018414 -0.000010139 0.000019375 -0.000013828 -0.000016870 -0.000005218 0.000001743 -0.000003093 -0.000005152 -0.000003607 -0.000007883 0.000014169 0.000022183 0.000034458 0.000006097 -0.000008424 -0.000008357 0.000001028 -0.000008450 -0.000007239 0.000011232 0.000005767 0.000000962 -0.000003585 -0.000006587 0.000005416 -0.000017139 -0.000001946 0.000009271 -0.000012844 0.000009722 -0.000013250 0.000037486 -0.000001285 0.000003972 -0.000034304 -0.000000390 0.000049435 0.000006744 -0.000016811 -0.000035666 -0.000016139 0.000037218 -0.000002217 -0.000035176 -0.000017035 0.000014174 0.000008707 0.000026210 0.000008897 -0.000003827 -0.000033364 -0.000010797 -0.000016963 -0.000002271 -0.000002967 0.000007981 0.000014737 0.000009546 -0.000019010 0.000003155 -0.000032178 0.000005599 -0.000015596 0.000017598 0.000020398 0.000017156 -0.000016717 0.000014421 0.000003664 0.000014480 -0.000001005 -0.000027734 -0.000009452 0.000005980 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:.4432,-1.2629,-1.9273;.1403,-.3546,-2.1131;-.211,-1.6473,-1.3144;.858,-.8641,2.185;-.2752,-2.1581,.8942;-1.0992,1.6824,-1.7915;.2779,.9355,2.2778;.4334,1.537,3.0119;-2.5384,1.8772,-.9754;-3.4211,1.7787,-1.3416;.7747,1.2965,1.4921;-2.4885,1.2848,-.178;-1.0539,-2.2156,.2731;-1.4504,-3.0833,.3952;1.0606,-1.7369,1.7999;1.7772,-1.5674,1.1611;-.1808,1.4906,-2.12;-.0453,2.0337,-2.9022;2.6141,-.9788,-.4357;1.8791,-1.1618,-1.0847;3.4298,-1.3143,-.8184;-2.1952,.2473,1.0952;-1.4366,.5504,1.6284;-1.951,-.6514,.8064;1.6072,1.6132,.0845;2.1541,.8289,-.1043;1.0151,1.6959,-.6867; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF2 gas 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:.4432,-1.2629,-1.9273;.1403,-.3546,-2.1131;-.211,-1.6473,-1.3144;.858,-.8641,2.185;-.2752,-2.1581,.8942;-1.0992,1.6824,-1.7915;.2779,.9355,2.2778;.4334,1.537,3.0119;-2.5384,1.8772,-.9754;-3.4211,1.7787,-1.3416;.7747,1.2965,1.4921;-2.4885,1.2848,-.178;-1.0539,-2.2156,.2731;-1.4504,-3.0833,.3952;1.0606,-1.7369,1.7999;1.7772,-1.5674,1.1611;-.1808,1.4906,-2.12;-.0453,2.0337,-2.9022;2.6141,-.9788,-.4357;1.8791,-1.1618,-1.0847;3.4298,-1.3143,-.8184;-2.1952,.2473,1.0952;-1.4366,.5504,1.6284;-1.951,-.6514,.8064;1.6072,1.6132,.0845;2.1541,.8288,-.1043;1.0151,1.6959,-.6867; Optimization 9Agua-solo CONF2 gas 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/gas/CONF2/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 4 5 5 6 6 7 7 7 9 9 11 12 13 13 15 16 17 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 10 12 25 22 14 24 16 19 18 27 20 21 26 23 24 26 27 0.9753 0.9754 1.668 1.873 1.885 1.8931 0.9753 0.9978 1.6679 1.6659 0.994 0.9617 0.9971 1.8733 0.9607 0.9946 1.6658 1.6684 0.9618 1.8804 0.9749 1.8964 0.9619 1.878 0.9974 0.9615 1.8945 0.9756 0.975 0.9746 0.9757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A43 A44 2 2 3 1 7 4 4 4 8 8 11 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 2 6 6 18 16 16 16 20 20 21 12 12 23 7 11 11 26 19 1 1 1 3 4 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 26 3 20 20 13 15 8 11 23 11 23 23 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 27 18 27 27 20 21 26 21 26 26 23 24 24 22 26 27 27 25 106.1697 107.8887 106.4892 161.4172 159.0332 125.6218 98.7969 93.8998 107.1275 122.7568 104.9075 126.5147 106.2448 106.8955 99.0877 124.2805 101.6191 107.1341 98.5052 121.1828 105.9024 104.8226 106.0683 158.4528 110.3192 122.3551 89.752 106.8589 108.3584 117.9835 99.5408 126.9588 92.3916 107.5858 96.3137 127.486 111.1373 113.0234 104.6815 164.8034 106.9247 112.3719 104.8109 159.7203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 13 9 7 9 1 13 17 1 13 9 7 9 1 13 17 2 5 6 11 12 20 24 27 2 5 6 11 12 20 24 27 17 15 17 25 22 19 22 25 17 15 17 25 22 19 22 25 4 1 3 3 1 5 6 5 4 1 3 3 1 5 6 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.1845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.812 173.3495 170.6179 173.1857 171.7551 173.868 169.0482 172.7693 170.5582 188.8546 184.6204 176.4205 190.4 193.1173 176.9168 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 3 20 20 20 2 20 2 2 2 3 3 3 1 1 1 15 15 15 7 7 4 4 8 8 23 23 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 4 8 11 3 3 5 5 14 14 4 5 15 15 15 2 2 6 6 18 18 16 20 21 12 24 11 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 19 19 19 22 22 25 25 17 17 17 17 17 17 3 3 19 19 19 19 19 19 13 13 13 7 7 7 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 23 23 23 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 26 26 26 23 23 26 26 6 18 27 6 18 27 13 13 16 21 26 16 21 26 5 14 24 8 11 23 5 16 26 27 26 27 26 27 2 18 27 2 18 27 23 24 23 24 4 16 4 16 4 16 22 22 22 12 23 12 23 12 23 19 19 20 21 26 11 26 11 26 11 26 25 25 25 7 7 19 19 -16.9382 -148.1638 90.8708 -127.3173 101.4572 -19.5083 -97.1908 17.6038 107.6465 -117.3139 15.2391 -3.6753 131.3643 -96.0827 -14.4959 -132.5374 86.2121 -167.2275 -48.7061 57.0459 -47.0284 64.8784 -9.2786 103.0637 121.5735 -126.0842 -103.9323 8.41 -79.8151 58.071 -173.5562 44.845 -177.2689 -48.8961 61.9336 -53.5191 -161.5859 82.9614 98.2287 -10.86 -130.7752 120.1362 -3.7406 -112.8293 -55.1425 167.2931 45.0395 26.2991 -90.0109 126.3448 10.0347 -118.6307 125.0593 -75.0508 36.7375 -33.7064 -154.3619 63.1067 -84.9998 26.9259 25.1271 137.0527 149.1515 -98.9228 -54.7139 45.1628 163.0634 -78.094 44.2341 56.0282 -63.4428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00039 0.00047 0.00062 0.00069 0.00111 0.00175 0.00227 0.00271 0.00301 0.00308 0.00335 0.00430 0.00484 0.00505 0.00563 0.00593 0.00673 0.00703 0.00758 0.00821 0.00884 0.00929 0.00957 0.01004 0.01026 0.01129 0.01200 0.01261 0.01286 0.01335 0.01375 0.01429 0.01472 0.01517 0.01588 0.01646 0.01803 0.01854 0.01915 0.02088 0.02276 0.02281 0.02518 0.02578 0.02641 0.02787 0.02846 0.03030 0.03933 0.04147 0.04772 0.04894 0.05477 0.05740 0.05838 0.06362 0.32933 0.35081 0.37162 0.39979 0.40587 0.41728 0.43842 0.44747 0.45764 0.46409 0.47415 0.48021 0.48731 0.54041 0.54058 0.54114 0.54192 0.54428 Angle between quadratic step and forces= 63.49 degrees. 1 2 3 0.00114887 0.00000307 0.00000000 0.00000451 0.00000104 0.00000104 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 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 1.84301 1.84326 3.15210 3.53937 3.56220 3.57743 1.84298 1.88553 3.15194 3.14809 1.87847 1.81738 1.88432 3.54010 1.81548 1.87961 3.14794 3.15276 1.81762 3.55347 1.84220 3.58367 1.81765 3.54888 1.88480 1.81688 3.58006 1.84359 1.84255 1.84174 1.84390 1.85301 1.88301 1.85859 2.81726 2.77565 2.19251 1.72433 1.63886 1.86973 2.14251 1.83098 2.20810 1.85432 1.86568 1.72941 2.16910 1.77359 1.86984 1.71924 2.11504 1.84835 1.82950 1.85124 2.76552 1.92543 2.13550 1.56647 1.86504 1.89121 2.05920 1.73731 2.21585 1.61254 1.87773 1.68099 2.22505 1.93971 1.97263 1.82704 2.87636 1.86619 1.96126 1.82929 2.78765 2.93537 2.99869 3.02552 2.97784 3.02266 2.99769 3.03457 2.95045 3.01539 2.97680 3.29613 3.22223 3.07912 3.32311 3.37053 3.08778 -0.29563 -2.58595 1.58599 -2.22211 1.77076 -0.34048 -1.69630 0.30724 1.87879 -2.04751 0.26597 -0.06415 2.29274 -1.67696 -0.25300 -2.31321 1.50468 -2.91867 -0.85008 0.99564 -0.82080 1.13234 -0.16194 1.79880 2.12186 -2.20059 -1.81396 0.14678 -1.39304 1.01353 -3.02913 0.78269 -3.09393 -0.85340 1.08095 -0.93409 -2.82021 1.44795 1.71441 -0.18954 -2.28246 2.09677 -0.06529 -1.96924 -0.96242 2.91981 0.78609 0.45901 -1.57099 2.20513 0.17514 -2.07050 2.18270 -1.30988 0.64119 -0.58829 -2.69412 1.10142 -1.48353 0.46994 0.43855 2.39202 2.60318 -1.72653 -0.95494 0.78824 2.84599 -1.36300 0.77203 0.97788 -1.10729 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00008 -0.00106 0.00059 -0.00141 -0.00027 -0.00003 -0.00001 -0.00034 -0.00007 0.00004 -0.00003 0.00006 -0.00071 -0.00000 -0.00006 -0.00072 0.00013 -0.00003 0.00145 -0.00000 0.00023 -0.00000 -0.00050 0.00013 -0.00001 0.00059 0.00002 -0.00012 -0.00003 0.00005 0.00016 0.00084 -0.00034 0.00205 0.00086 0.00069 0.00021 -0.00195 0.00032 0.00011 0.00070 -0.00078 -0.00002 0.00001 -0.00032 -0.00273 -0.00001 0.00051 -0.00043 0.00287 0.00089 0.00016 -0.00016 0.00069 -0.00117 0.00253 -0.00055 -0.00023 -0.00052 -0.00039 -0.00078 -0.00056 0.00036 0.00012 -0.00029 0.00083 0.00051 0.00035 0.00016 0.00137 0.00050 -0.00061 0.00010 -0.00088 -0.00063 -0.00135 0.00067 -0.00041 -0.00016 -0.00043 -0.00188 0.00142 -0.00070 -0.00080 -0.00101 0.00006 0.00004 -0.00018 0.00126 0.00006 0.00008 -0.00114 -0.00084 0.00029 -0.00093 -0.00063 -0.00265 -0.00177 0.00044 -0.00097 0.00008 0.00010 -0.00131 -0.00025 0.00200 0.00310 0.00148 -0.00063 0.00038 0.00076 -0.00102 -0.00077 -0.00127 -0.00125 -0.00023 -0.00020 0.00071 0.00073 0.00079 0.00268 0.00158 0.00029 0.00218 0.00108 -0.00169 -0.00239 -0.00279 -0.00349 -0.00156 -0.00178 -0.00493 -0.00515 -0.00139 -0.00161 -0.00630 -0.00538 -0.00656 0.00172 0.00155 0.00119 0.00103 0.00290 0.00274 0.00354 0.00453 -0.00287 -0.00191 -0.00315 -0.00018 0.00063 -0.00150 -0.00068 -0.00291 -0.00209 0.00078 0.00001 0.00035 0.00667 0.00748 0.00042 0.00083 -0.00004 0.00008 -0.00106 0.00059 -0.00141 -0.00027 -0.00003 -0.00001 -0.00034 -0.00007 0.00004 -0.00003 0.00006 -0.00071 -0.00000 -0.00006 -0.00072 0.00013 -0.00003 0.00145 -0.00000 0.00023 -0.00000 -0.00049 0.00013 -0.00001 0.00059 0.00002 -0.00012 -0.00003 0.00005 0.00017 0.00084 -0.00034 0.00205 0.00086 0.00069 0.00021 -0.00195 0.00032 0.00011 0.00069 -0.00078 -0.00002 0.00001 -0.00032 -0.00273 -0.00001 0.00050 -0.00043 0.00287 0.00089 0.00016 -0.00016 0.00069 -0.00117 0.00253 -0.00055 -0.00023 -0.00052 -0.00039 -0.00078 -0.00056 0.00036 0.00012 -0.00029 0.00083 0.00051 0.00035 0.00016 0.00137 0.00050 -0.00061 0.00010 -0.00088 -0.00063 -0.00135 0.00068 -0.00041 -0.00016 -0.00043 -0.00188 0.00142 -0.00070 -0.00080 -0.00101 0.00006 0.00004 -0.00018 0.00125 0.00006 0.00008 -0.00114 -0.00084 0.00029 -0.00093 -0.00063 -0.00265 -0.00177 0.00043 -0.00097 0.00008 0.00010 -0.00131 -0.00026 0.00201 0.00310 0.00148 -0.00063 0.00038 0.00076 -0.00102 -0.00077 -0.00127 -0.00125 -0.00023 -0.00020 0.00071 0.00073 0.00079 0.00268 0.00158 0.00029 0.00218 0.00108 -0.00169 -0.00239 -0.00279 -0.00349 -0.00156 -0.00178 -0.00493 -0.00515 -0.00139 -0.00160 -0.00630 -0.00538 -0.00656 0.00172 0.00156 0.00119 0.00103 0.00290 0.00274 0.00354 0.00453 -0.00287 -0.00191 -0.00315 -0.00018 0.00063 -0.00150 -0.00068 -0.00291 -0.00209 0.00078 0.00001 0.00035 0.00667 0.00748 0.00042 0.00083 1.84297 1.84333 3.15104 3.53996 3.56079 3.57716 1.84295 1.88552 3.15160 3.14802 1.87851 1.81735 1.88438 3.53939 1.81548 1.87954 3.14722 3.15289 1.81759 3.55492 1.84220 3.58390 1.81765 3.54838 1.88493 1.81687 3.58065 1.84361 1.84243 1.84171 1.84395 1.85318 1.88385 1.85824 2.81931 2.77651 2.19320 1.72454 1.63691 1.87005 2.14262 1.83167 2.20732 1.85430 1.86569 1.72908 2.16637 1.77358 1.87035 1.71881 2.11791 1.84923 1.82966 1.85108 2.76621 1.92426 2.13803 1.56592 1.86480 1.89069 2.05881 1.73653 2.21529 1.61290 1.87784 1.68070 2.22588 1.94022 1.97298 1.82720 2.87773 1.86669 1.96065 1.82939 2.78676 2.93474 2.99734 3.02619 2.97744 3.02250 2.99726 3.03269 2.95187 3.01469 2.97600 3.29512 3.22230 3.07916 3.32293 3.37179 3.08784 -0.29555 -2.58708 1.58515 -2.22181 1.76983 -0.34111 -1.69895 0.30547 1.87922 -2.04848 0.26605 -0.06405 2.29143 -1.67722 -0.25099 -2.31012 1.50616 -2.91930 -0.84970 0.99640 -0.82182 1.13157 -0.16321 1.79755 2.12163 -2.20079 -1.81325 0.14752 -1.39224 1.01621 -3.02755 0.78299 -3.09175 -0.85232 1.07926 -0.93647 -2.82299 1.44446 1.71285 -0.19132 -2.28739 2.09162 -0.06667 -1.97085 -0.96872 2.91443 0.77953 0.46072 -1.56943 2.20632 0.17617 -2.06759 2.18544 -1.30634 0.64572 -0.59116 -2.69603 1.09828 -1.48371 0.47058 0.43705 2.39134 2.60027 -1.72862 -0.95416 0.78825 2.84634 -1.35632 0.77951 0.97829 -1.10645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.006366 0.001151 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.068628e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 612.3627766888 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) -0.0257079672 0.000000 0.975281 0.000000 0.975409 1.559627 0.000000 4.152315 4.387229 3.741889 0.000000 3.046065 3.531171 2.267831 2.150479 0.000000 3.327437 2.406054 3.479014 5.111495 4.758330 0.000000 4.747903 4.578500 4.451262 1.893093 3.433775 4.360376 0.000000 5.677581 5.470774 5.410362 2.574779 4.317471 5.044036 0.961719 0.000000 4.433506 3.667520 4.237236 5.388728 4.990184 1.665900 4.404711 4.984540 0.000000 4.952457 4.222521 4.695031 6.142648 5.513159 2.367025 5.243433 5.819651 0.960710 0.000000 4.284030 4.015743 4.185046 2.270565 3.659854 3.800297 0.997140 1.576078 4.171595 5.085954 0.000000 4.259741 3.652774 3.882762 4.626075 4.231126 2.166009 3.715625 4.333167 0.994646 1.570894 3.665751 0.000000 2.826732 3.253130 1.885035 3.022767 0.997778 4.411172 3.965085 4.877997 4.529172 4.915827 4.143033 3.809748 0.000000 3.506254 4.033326 2.553616 3.668358 1.576765 5.255183 4.762583 5.634084 5.260164 5.526283 5.033633 4.526222 0.961846 0.000000 3.807613 4.250779 3.365103 0.975262 1.667936 5.408746 2.825415 3.546971 5.806669 6.504990 3.062436 5.063529 2.651703 3.176676 0.000000 3.377918 3.856201 3.176054 1.545290 2.152310 5.249027 3.124011 3.856008 5.920672 6.669510 3.052362 5.303253 3.037075 3.647212 0.974852 0.000000 2.829852 1.872953 3.239843 5.015653 4.733701 0.994045 4.456343 5.168758 2.649102 3.344874 3.741425 3.023117 4.497197 5.372060 5.227230 4.893952 0.000000 3.472257 2.522170 4.012338 5.923914 5.660173 1.570950 5.304950 5.954205 3.154777 3.727788 4.530555 3.735179 5.399644 6.247527 6.127863 5.727108 0.961859 0.000000 2.649239 3.053347 3.033190 3.156683 3.392224 4.765348 4.060154 4.792756 5.915755 6.696863 3.503866 5.588085 3.935212 4.651828 2.825894 1.896397 4.092248 4.715019 0.000000 1.668019 2.175514 2.158080 3.438282 3.090266 4.178473 4.274168 5.114263 5.363060 6.066746 3.728711 5.087676 3.399494 4.119257 3.053091 2.284323 3.514370 4.149514 0.997394 0.000000 3.186266 3.663071 3.689507 3.979534 4.167947 5.517128 4.957997 5.637313 6.769757 7.534926 4.382295 6.495507 4.701805 5.330926 3.556234 2.590982 4.753763 5.256214 0.961453 1.580711 0.000000 4.286887 4.013737 3.651449 3.427113 3.084363 3.404959 2.826406 3.499493 2.657414 3.128287 3.174703 1.668370 2.836265 3.483944 3.877434 4.367822 3.992667 4.877804 5.193888 4.830958 6.143397 0.000000 4.411851 4.159838 3.871977 2.752382 3.037119 3.618138 1.873341 2.526646 3.123208 3.777349 2.337692 2.215648 3.103874 3.837306 3.390760 3.877089 4.063459 4.966137 4.796517 4.613722 5.757183 0.975587 0.000000 3.684949 3.603416 2.918413 3.136276 2.255331 3.594537 3.106642 3.916419 3.148569 3.560960 3.419617 2.237543 1.880416 2.516757 3.351931 3.855442 4.035494 4.959325 4.742331 4.301922 5.659685 0.975036 1.544227 0.000000 3.697818 3.294427 3.986708 3.333254 4.292101 3.293709 2.652695 3.154950 4.287074 5.229227 1.665819 4.117238 4.666534 5.612754 3.803273 3.362173 2.841097 3.439148 2.828923 3.023491 3.564694 4.164842 3.574620 4.279038 0.000000 3.259716 3.080749 3.631733 3.128375 3.977492 3.762806 3.034047 3.629469 4.886407 5.789253 2.161036 4.665488 4.438690 5.342941 3.377112 2.735918 3.154792 3.757270 1.894487 2.235950 2.594309 4.549008 3.996554 4.457783 0.974609 0.000000 3.258883 2.646570 3.615847 3.850250 4.360884 2.385559 3.147892 3.747400 3.569777 4.485002 2.228085 3.564093 4.527803 5.485410 4.239002 3.826727 1.877986 2.479345 3.126292 3.011877 3.861250 3.947081 3.561202 4.066457 0.975748 1.545361 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:.4811,1.5022,-1.7309;-.3417,1.7086,-1.2497;.414,.5655,-1.9945;1.8206,-1.5335,.7655;1.3522,-1.3887,-1.3284;-2.3747,1.2736,-.0387;.3474,-1.4893,1.9535;.3311,-1.8625,2.8398;-3.3064,-.1068,-.0811;-4.0155,-.299,-.7001;.2584,-.5008,2.0494;-2.6705,-.8704,-.1237;.6171,-1.3086,-1.9982;.8774,-1.8237,-2.7676;2.3718,-1.3195,-.0101;2.6052,-.3796,.1014;-1.6807,1.9819,.031;-2.145,2.8196,.1196;2.3826,1.5036,.1137;1.7462,1.5999,-.6481;3.0693,2.1676,.0042;-1.4422,-1.9984,-.174;-.8954,-1.9593,.6329;-.8151,-1.8469,-.9051;.2529,1.1617,1.9441;1.0673,1.4189,1.4746;-.4735,1.496,1.385; 0.8097674 0.6498163 0.5842765 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= 3.01D-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 -688.292026176337 -688.292026176 1 6.860734396702e+02 -2.853003124896e+03 8.663005903281e+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 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 1.11D+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= 1.66D+00 1.89D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.42D-02 1.74D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.04D-05 1.22D-03. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.52D-08 3.03D-05. 52 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 3.64D-11 5.62D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 2.64D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 460 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.979 0.244 79.804 1.171 0.103 76.513 94.880 0.471 93.619 1.519 0.230 91.655 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4183.800S Thu Sep 29 22:15:07 2022 -19.14147 -19.13741 -19.13729 -19.13565 -19.12501 -19.11789 -19.11745 -19.11740 -19.11171 -1.03664 -1.03114 -1.02598 -1.02570 -1.01411 -1.00599 -1.00375 -0.99805 -0.99445 -0.55973 -0.55549 -0.55326 -0.55141 -0.53758 -0.53268 -0.52872 -0.52769 -0.52359 -0.45188 -0.43850 -0.42237 -0.41722 -0.40537 -0.38997 -0.38770 -0.38132 -0.35970 -0.33982 -0.33515 -0.33430 -0.33255 -0.32425 -0.32096 -0.31591 -0.31529 -0.30999 -0.00568 0.02313 0.03014 0.03286 0.04972 0.08533 0.08935 0.09422 0.09700 0.10470 0.10836 0.12713 0.13545 0.13881 0.14989 0.15142 0.15478 0.16116 0.17223 0.17426 0.18202 0.19717 0.20119 0.20630 0.21100 0.22149 0.22370 0.23129 0.23942 0.24053 0.24535 0.24715 0.25341 0.26400 0.26638 0.26890 0.27474 0.27600 0.28189 0.28974 0.29197 0.29454 0.30105 0.30502 0.30927 0.32239 0.33790 0.40064 0.43917 0.44021 0.44594 0.45137 0.47128 0.47586 0.49868 0.52294 0.52887 0.54303 0.54940 0.56004 0.56866 0.57098 0.57892 0.59270 0.59898 0.60832 0.61868 0.62718 0.64066 0.65346 0.66401 0.67098 0.91977 0.93334 0.94601 0.95449 0.96877 0.97412 0.97900 0.99033 0.99332 1.00794 1.02035 1.02815 1.03805 1.03984 1.05543 1.05680 1.05846 1.06538 1.07203 1.07980 1.08820 1.09632 1.10282 1.10986 1.12221 1.13188 1.16695 1.20608 1.22515 1.25855 1.26660 1.27858 1.29352 1.30451 1.30908 1.31525 1.32840 1.33497 1.35347 1.37198 1.38846 1.40397 1.40754 1.41567 1.42193 1.43428 1.45577 1.48146 1.48945 1.50532 1.51716 1.52735 1.54967 1.56298 1.56649 1.58535 1.59338 1.61817 1.63431 1.64383 1.66050 1.70824 1.72719 1.73590 1.74988 1.76537 1.76941 1.80200 1.80824 1.82051 1.83870 1.85515 2.02259 2.02583 2.02705 2.03065 2.03977 2.17325 2.20968 2.21740 2.24310 2.28675 2.30480 2.30936 2.31059 2.32559 2.36942 2.38425 2.40529 2.43021 2.47464 2.50002 2.51786 2.52776 2.53157 2.62042 2.64314 2.65511 2.66528 2.69968 2.70440 2.73393 2.74692 2.76844 2.80343 2.81855 2.84559 2.87825 3.05172 3.06565 3.07262 3.08166 3.10662 3.11459 3.12115 3.12919 3.13047 3.14077 3.14621 3.15298 3.15465 3.17800 3.18762 3.19578 3.20161 3.21708 3.29919 3.30386 3.30630 3.31273 3.31817 3.33482 3.34960 3.36070 3.37703 3.66004 3.66980 3.68723 3.68911 3.70506 3.75039 3.75526 3.76010 3.77390 3.89223 3.90024 3.90206 3.91280 3.91643 3.92768 3.93598 3.94504 3.95021 4.96704 5.00342 5.00534 5.00880 5.01425 5.02201 5.02437 5.03812 5.06781 5.37122 5.37372 5.39479 5.41091 5.42906 5.43531 5.47598 5.48158 5.49547 5.64732 5.65185 5.66442 5.66813 5.67707 5.68400 5.69924 5.72858 5.75518 49.86842 49.90202 49.91135 49.91810 49.91929 49.92693 49.94361 49.94902 49.96160 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 -0.657866 0.356465 0.356061 0.340793 0.400220 0.423452 -0.773467 0.303031 -0.705747 0.276026 0.415496 0.421792 -0.752677 0.298858 -0.632099 0.348223 -0.753275 0.296972 -0.761546 0.397966 0.310027 -0.666500 0.356380 0.349567 -0.636578 0.333591 0.354834 -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 0.054660 -0.054939 -0.007928 -0.053599 0.056917 -0.032851 -0.053553 0.039447 0.051847 -0.00000 -1.79236121e-01 5.23900064e-01 -3.11191129e-01 8.29785308e+01 2.44214876e-01 7.98043331e+01 1.17126490e+00 1.02730946e-01 7.65133567e+01 -2.8690 -0.0010 -0.0005 -0.0005 1.3250 3.0145 51.1608 60.9887 66.3106 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 51.1604 60.9884 66.3104 73.9446 78.1210 83.7500 85.8064 119.3741 172.1542 179.2856 182.6765 185.6099 194.3244 211.5501 218.6573 222.1805 239.6932 287.5138 290.3764 298.6760 305.1422 307.2990 325.8809 330.2627 331.4358 356.1489 463.1366 464.4432 476.2568 502.1984 536.3910 549.2323 586.5362 612.4557 643.4593 672.9172 683.8161 698.1302 718.3074 765.3978 779.6222 786.9912 855.6367 916.2813 971.4438 1023.0443 1067.3000 1123.5048 1636.0024 1641.0981 1653.5210 1658.0959 1684.8568 1692.1576 1705.2536 1715.5132 1734.9182 3146.1433 3174.5834 3202.3070 3211.1012 3297.4062 3587.6840 3596.8801 3600.7302 3612.8456 3620.8435 3650.7061 3656.1658 3673.5489 3878.3217 3878.8933 3880.6023 3883.6948 3892.0560 4.6358 6.1658 6.6763 6.6023 6.2323 6.4692 6.5259 7.8465 4.3529 5.1997 5.0189 5.9308 4.8323 5.2126 5.1465 5.0820 1.2185 4.7039 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2920262 1.005E-9 1.681E-5 0.2294588 0.2499908 -688.0420354 -688.0410912 -688.1094205 1.6246941,-1.9402401,0.315546,0.3813546,1.7693654,-1.1333625 C01 [X(H18O9)] 0.0162002 -0.0079043 -0.6349109 -0.8069908 -0.0657656 -0.1214118 -0.042549 -0.7837998 0.0808453 -0.1282796 0.0674658 -0.8080651 0.2505044 -0.0546127 0.0307436 -0.1070688 0.6633948 -0.0559601 0.045928 -0.0682649 0.3142546 0.335875 0.1035681 -0.122692 0.1286921 0.3463794 -0.130759 -0.1338812 -0.1061325 0.5272385 0.2893956 -0.1397464 -0.0113173 -0.1104931 0.578298 0.0570324 -0.0086791 0.0882943 0.3355827 0.7751762 0.1530142 0.3091592 0.1559722 0.2848281 0.1247378 0.3225796 0.1327813 0.4791033 0.8921462 -0.0651168 -0.2997102 -0.0574408 0.2506128 0.0422138 -0.3211221 0.0586431 0.3877674 -0.8129103 0.0690582 0.1320338 0.0385952 -0.6613248 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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:.4432,-1.2629,-1.9273;.1403,-.3546,-2.1131;-.211,-1.6473,-1.3144;.858,-.8641,2.185;-.2752,-2.1581,.8942;-1.0992,1.6824,-1.7915;.2779,.9355,2.2778;.4334,1.537,3.0119;-2.5384,1.8772,-.9754;-3.4211,1.7787,-1.3416;.7747,1.2965,1.4921;-2.4885,1.2848,-.178;-1.0539,-2.2156,.2731;-1.4504,-3.0833,.3952;1.0606,-1.7369,1.7999;1.7772,-1.5674,1.1611;-.1808,1.4906,-2.12;-.0453,2.0337,-2.9022;2.6141,-.9788,-.4357;1.8791,-1.1618,-1.0847;3.4298,-1.3143,-.8184;-2.1952,.2473,1.0952;-1.4366,.5504,1.6284;-1.951,-.6514,.8064;1.6072,1.6132,.0845;2.1541,.8289,-.1043;1.0151,1.6959,-.6867; Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:.4432,-1.2629,-1.9273;.1403,-.3546,-2.1131;-.211,-1.6473,-1.3144;.858,-.8641,2.185;-.2752,-2.1581,.8942;-1.0992,1.6824,-1.7915;.2779,.9355,2.2778;.4334,1.537,3.0119;-2.5384,1.8772,-.9754;-3.4211,1.7787,-1.3416;.7747,1.2965,1.4921;-2.4885,1.2848,-.178;-1.0539,-2.2156,.2731;-1.4504,-3.0833,.3952;1.0606,-1.7369,1.7999;1.7772,-1.5674,1.1611;-.1808,1.4906,-2.12;-.0453,2.0337,-2.9022;2.6141,-.9788,-.4357;1.8791,-1.1618,-1.0847;3.4298,-1.3143,-.8184;-2.1952,.2473,1.0952;-1.4366,.5504,1.6284;-1.951,-.6514,.8064;1.6072,1.6132,.0845;2.1541,.8288,-.1043;1.0151,1.6959,-.6867; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF2 gas 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 45 612.3627766888 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) -0.0257079672 0.000000 0.975281 0.000000 0.975409 1.559627 0.000000 4.152315 4.387229 3.741889 0.000000 3.046065 3.531171 2.267831 2.150479 0.000000 3.327437 2.406054 3.479014 5.111495 4.758330 0.000000 4.747903 4.578500 4.451262 1.893093 3.433775 4.360376 0.000000 5.677581 5.470774 5.410362 2.574779 4.317471 5.044036 0.961719 0.000000 4.433506 3.667520 4.237236 5.388728 4.990184 1.665900 4.404711 4.984540 0.000000 4.952457 4.222521 4.695031 6.142648 5.513159 2.367025 5.243433 5.819651 0.960710 0.000000 4.284030 4.015743 4.185046 2.270565 3.659854 3.800297 0.997140 1.576078 4.171595 5.085954 0.000000 4.259741 3.652774 3.882762 4.626075 4.231126 2.166009 3.715625 4.333167 0.994646 1.570894 3.665751 0.000000 2.826732 3.253130 1.885035 3.022767 0.997778 4.411172 3.965085 4.877997 4.529172 4.915827 4.143033 3.809748 0.000000 3.506254 4.033326 2.553616 3.668358 1.576765 5.255183 4.762583 5.634084 5.260164 5.526283 5.033633 4.526222 0.961846 0.000000 3.807613 4.250779 3.365103 0.975262 1.667936 5.408746 2.825415 3.546971 5.806669 6.504990 3.062436 5.063529 2.651703 3.176676 0.000000 3.377918 3.856201 3.176054 1.545290 2.152310 5.249027 3.124011 3.856008 5.920672 6.669510 3.052362 5.303253 3.037075 3.647212 0.974852 0.000000 2.829852 1.872953 3.239843 5.015653 4.733701 0.994045 4.456343 5.168758 2.649102 3.344874 3.741425 3.023117 4.497197 5.372060 5.227230 4.893952 0.000000 3.472257 2.522170 4.012338 5.923914 5.660173 1.570950 5.304950 5.954205 3.154777 3.727788 4.530555 3.735179 5.399644 6.247527 6.127863 5.727108 0.961859 0.000000 2.649239 3.053347 3.033190 3.156683 3.392224 4.765348 4.060154 4.792756 5.915755 6.696863 3.503866 5.588085 3.935212 4.651828 2.825894 1.896397 4.092248 4.715019 0.000000 1.668019 2.175514 2.158080 3.438282 3.090266 4.178473 4.274168 5.114263 5.363060 6.066746 3.728711 5.087676 3.399494 4.119257 3.053091 2.284323 3.514370 4.149514 0.997394 0.000000 3.186266 3.663071 3.689507 3.979534 4.167947 5.517128 4.957997 5.637313 6.769757 7.534926 4.382295 6.495507 4.701805 5.330926 3.556234 2.590982 4.753763 5.256214 0.961453 1.580711 0.000000 4.286887 4.013737 3.651449 3.427113 3.084363 3.404959 2.826406 3.499493 2.657414 3.128287 3.174703 1.668370 2.836265 3.483944 3.877434 4.367822 3.992667 4.877804 5.193888 4.830958 6.143397 0.000000 4.411851 4.159838 3.871977 2.752382 3.037119 3.618138 1.873341 2.526646 3.123208 3.777349 2.337692 2.215648 3.103874 3.837306 3.390760 3.877089 4.063459 4.966137 4.796517 4.613722 5.757183 0.975587 0.000000 3.684949 3.603416 2.918413 3.136276 2.255331 3.594537 3.106642 3.916419 3.148569 3.560960 3.419617 2.237543 1.880416 2.516757 3.351931 3.855442 4.035494 4.959325 4.742331 4.301922 5.659685 0.975036 1.544227 0.000000 3.697818 3.294427 3.986708 3.333254 4.292101 3.293709 2.652695 3.154950 4.287074 5.229227 1.665819 4.117238 4.666534 5.612754 3.803273 3.362173 2.841097 3.439148 2.828923 3.023491 3.564694 4.164842 3.574620 4.279038 0.000000 3.259716 3.080749 3.631733 3.128375 3.977492 3.762806 3.034047 3.629469 4.886407 5.789253 2.161036 4.665488 4.438690 5.342941 3.377112 2.735918 3.154792 3.757270 1.894487 2.235950 2.594309 4.549008 3.996554 4.457783 0.974609 0.000000 3.258883 2.646570 3.615847 3.850250 4.360884 2.385559 3.147892 3.747400 3.569777 4.485002 2.228085 3.564093 4.527803 5.485410 4.239002 3.826727 1.877986 2.479345 3.126292 3.011877 3.861250 3.947081 3.561202 4.066457 0.975748 1.545361 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:.4811,1.5022,-1.7309;-.3417,1.7086,-1.2497;.414,.5655,-1.9945;1.8206,-1.5335,.7655;1.3522,-1.3887,-1.3284;-2.3747,1.2736,-.0387;.3474,-1.4893,1.9535;.3311,-1.8625,2.8398;-3.3064,-.1068,-.0811;-4.0155,-.299,-.7001;.2584,-.5008,2.0494;-2.6705,-.8704,-.1237;.6171,-1.3086,-1.9982;.8774,-1.8237,-2.7676;2.3718,-1.3195,-.0101;2.6052,-.3796,.1014;-1.6807,1.9819,.031;-2.145,2.8196,.1196;2.3826,1.5036,.1137;1.7462,1.5999,-.6481;3.0693,2.1676,.0042;-1.4422,-1.9984,-.174;-.8954,-1.9593,.6329;-.8151,-1.8469,-.9051;.2529,1.1617,1.9441;1.0673,1.4189,1.4746;-.4735,1.496,1.385; 0.8097674 0.6498163 0.5842765 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= 3.01D-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 -688.292026176346 -688.292026176 1 6.860734364684e+02 -2.853003124496e+03 8.663005931302e+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. PT46S Thu Sep 29 22:15:13 2022 -19.14147 -19.13741 -19.13729 -19.13565 -19.12501 -19.11789 -19.11745 -19.11740 -19.11171 -1.03664 -1.03114 -1.02598 -1.02570 -1.01411 -1.00599 -1.00375 -0.99805 -0.99445 -0.55973 -0.55549 -0.55326 -0.55141 -0.53758 -0.53268 -0.52872 -0.52769 -0.52359 -0.45188 -0.43850 -0.42237 -0.41722 -0.40537 -0.38997 -0.38770 -0.38132 -0.35970 -0.33982 -0.33515 -0.33430 -0.33255 -0.32425 -0.32096 -0.31591 -0.31529 -0.30999 -0.00568 0.02313 0.03014 0.03286 0.04972 0.08533 0.08935 0.09422 0.09700 0.10470 0.10836 0.12713 0.13545 0.13881 0.14989 0.15142 0.15478 0.16116 0.17223 0.17426 0.18202 0.19717 0.20119 0.20630 0.21100 0.22149 0.22370 0.23129 0.23942 0.24053 0.24535 0.24715 0.25341 0.26400 0.26638 0.26890 0.27474 0.27600 0.28189 0.28974 0.29197 0.29454 0.30105 0.30502 0.30927 0.32239 0.33790 0.40064 0.43917 0.44021 0.44594 0.45137 0.47128 0.47586 0.49868 0.52294 0.52887 0.54303 0.54940 0.56004 0.56866 0.57098 0.57892 0.59270 0.59898 0.60832 0.61868 0.62718 0.64066 0.65346 0.66401 0.67098 0.91977 0.93334 0.94601 0.95449 0.96877 0.97412 0.97900 0.99033 0.99332 1.00794 1.02035 1.02815 1.03805 1.03984 1.05543 1.05680 1.05846 1.06538 1.07203 1.07980 1.08820 1.09632 1.10282 1.10986 1.12221 1.13188 1.16695 1.20608 1.22515 1.25855 1.26660 1.27858 1.29352 1.30451 1.30908 1.31525 1.32840 1.33497 1.35347 1.37198 1.38846 1.40397 1.40754 1.41567 1.42193 1.43428 1.45577 1.48146 1.48945 1.50532 1.51716 1.52735 1.54967 1.56298 1.56649 1.58535 1.59338 1.61817 1.63431 1.64383 1.66050 1.70824 1.72719 1.73590 1.74988 1.76537 1.76941 1.80200 1.80824 1.82051 1.83870 1.85515 2.02259 2.02583 2.02705 2.03065 2.03977 2.17325 2.20968 2.21740 2.24310 2.28675 2.30480 2.30936 2.31059 2.32559 2.36942 2.38425 2.40529 2.43021 2.47464 2.50002 2.51786 2.52776 2.53157 2.62042 2.64314 2.65511 2.66528 2.69968 2.70440 2.73393 2.74692 2.76844 2.80343 2.81855 2.84559 2.87825 3.05172 3.06565 3.07262 3.08166 3.10662 3.11459 3.12115 3.12919 3.13047 3.14077 3.14621 3.15298 3.15465 3.17800 3.18762 3.19578 3.20161 3.21708 3.29919 3.30386 3.30630 3.31273 3.31817 3.33482 3.34960 3.36070 3.37703 3.66004 3.66980 3.68723 3.68911 3.70506 3.75039 3.75526 3.76010 3.77390 3.89223 3.90024 3.90206 3.91280 3.91643 3.92768 3.93598 3.94504 3.95021 4.96704 5.00342 5.00534 5.00880 5.01425 5.02201 5.02437 5.03812 5.06781 5.37122 5.37372 5.39479 5.41091 5.42906 5.43531 5.47598 5.48158 5.49547 5.64732 5.65185 5.66442 5.66813 5.67707 5.68400 5.69924 5.72858 5.75518 49.86842 49.90202 49.91135 49.91810 49.91929 49.92693 49.94361 49.94902 49.96160 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 -0.657866 0.356465 0.356061 0.340793 0.400220 0.423452 -0.773467 0.303031 -0.705747 0.276026 0.415496 0.421793 -0.752677 0.298857 -0.632099 0.348223 -0.753275 0.296972 -0.761546 0.397966 0.310027 -0.666500 0.356380 0.349567 -0.636578 0.333591 0.354834 -0.00000 -0.4556 1.3316 -0.7910 1.6144 -54.3639 -56.4656 -56.8050 -0.8518 3.3450 0.6859 1.5143 -0.5874 -0.9269 -0.8518 3.3450 0.6859 -25.2405 34.6871 -0.5572 0.7177 42.4923 -22.0238 4.2141 -46.8310 4.8556 1.7986 -1035.6826 -797.4593 -581.4991 85.5738 85.3969 -47.7224 8.3382 -7.3509 -5.7466 -289.3249 -297.0248 -225.2463 10.7139 -10.9477 -24.9136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 29-Sep-2022 0 Wavefunction 9Agua-solo CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2920262 RMSD=1.575e-09 Dipole=0.0162001,-0.0079046,-0.6349111 Quadrupole=1.6246952,-1.9402423,0.315547,0.3813552,1.769364,-1.1333606 PG=C01 [X(H18O9)] 0 0.4431536212 -1.2628761664 -1.9272819791 0 0.1402727056 -0.3546227278 -2.1130580493 0 -0.2110307287 -1.6473477242 -1.3143820733 0 0.8580013741 -0.8641269928 2.1849706647 0 -0.2751759121 -2.158149066 0.8942431594 0 -1.0992018078 1.6823789354 -1.7914652807 0 0.2779354331 0.9355162757 2.2777568947 0 0.4333645765 1.5369859089 3.0119087564 0 -2.5383932662 1.8772280706 -0.9753874568 0 -3.421086709 1.7787459188 -1.3416066647 0 0.7746652045 1.2965427487 1.4921318618 0 -2.4885125346 1.2848014967 -0.1779774204 0 -1.0539055136 -2.2155738358 0.2730802351 0 -1.4504365221 -3.0833220542 0.3952400107 0 1.0606277649 -1.7369397367 1.7999032078 0 1.7772053352 -1.5674094124 1.1610661033 0 -0.1808367339 1.4905852599 -2.1200174303 0 -0.0452992289 2.0337148414 -2.9022016772 0 2.6140658621 -0.9788213894 -0.4356646526 0 1.8791385785 -1.1618320782 -1.0846519852 0 3.4297799336 -1.3143016481 -0.8183588684 0 -2.1952391956 0.2473143483 1.095235 0 -1.4365552279 0.5504014442 1.6284384615 0 -1.9509951797 -0.6513551407 0.8063863153 0 1.6072093409 1.613189773 0.0844537281 0 2.1540576639 0.8288504779 -0.1043075586 0 1.0150620548 1.6958550384 -0.6866575338 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:.4432,-1.2629,-1.9273;.1403,-.3546,-2.1131;-.211,-1.6473,-1.3144;.858,-.8641,2.185;-.2752,-2.1581,.8942;-1.0992,1.6824,-1.7915;.2779,.9355,2.2778;.4334,1.537,3.0119;-2.5384,1.8772,-.9754;-3.4211,1.7787,-1.3416;.7747,1.2965,1.4921;-2.4885,1.2848,-.178;-1.0539,-2.2156,.2731;-1.4504,-3.0833,.3952;1.0606,-1.7369,1.7999;1.7772,-1.5674,1.1611;-.1808,1.4906,-2.12;-.0453,2.0337,-2.9022;2.6141,-.9788,-.4357;1.8791,-1.1618,-1.0847;3.4298,-1.3143,-.8184;-2.1952,.2473,1.0952;-1.4366,.5504,1.6284;-1.951,-.6514,.8064;1.6072,1.6132,.0845;2.1541,.8288,-.1043;1.0151,1.6959,-.6867; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF2 gas 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 45 612.3627766888 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) -0.0257079672 0.000000 0.975281 0.000000 0.975409 1.559627 0.000000 4.152315 4.387229 3.741889 0.000000 3.046065 3.531171 2.267831 2.150479 0.000000 3.327437 2.406054 3.479014 5.111495 4.758330 0.000000 4.747903 4.578500 4.451262 1.893093 3.433775 4.360376 0.000000 5.677581 5.470774 5.410362 2.574779 4.317471 5.044036 0.961719 0.000000 4.433506 3.667520 4.237236 5.388728 4.990184 1.665900 4.404711 4.984540 0.000000 4.952457 4.222521 4.695031 6.142648 5.513159 2.367025 5.243433 5.819651 0.960710 0.000000 4.284030 4.015743 4.185046 2.270565 3.659854 3.800297 0.997140 1.576078 4.171595 5.085954 0.000000 4.259741 3.652774 3.882762 4.626075 4.231126 2.166009 3.715625 4.333167 0.994646 1.570894 3.665751 0.000000 2.826732 3.253130 1.885035 3.022767 0.997778 4.411172 3.965085 4.877997 4.529172 4.915827 4.143033 3.809748 0.000000 3.506254 4.033326 2.553616 3.668358 1.576765 5.255183 4.762583 5.634084 5.260164 5.526283 5.033633 4.526222 0.961846 0.000000 3.807613 4.250779 3.365103 0.975262 1.667936 5.408746 2.825415 3.546971 5.806669 6.504990 3.062436 5.063529 2.651703 3.176676 0.000000 3.377918 3.856201 3.176054 1.545290 2.152310 5.249027 3.124011 3.856008 5.920672 6.669510 3.052362 5.303253 3.037075 3.647212 0.974852 0.000000 2.829852 1.872953 3.239843 5.015653 4.733701 0.994045 4.456343 5.168758 2.649102 3.344874 3.741425 3.023117 4.497197 5.372060 5.227230 4.893952 0.000000 3.472257 2.522170 4.012338 5.923914 5.660173 1.570950 5.304950 5.954205 3.154777 3.727788 4.530555 3.735179 5.399644 6.247527 6.127863 5.727108 0.961859 0.000000 2.649239 3.053347 3.033190 3.156683 3.392224 4.765348 4.060154 4.792756 5.915755 6.696863 3.503866 5.588085 3.935212 4.651828 2.825894 1.896397 4.092248 4.715019 0.000000 1.668019 2.175514 2.158080 3.438282 3.090266 4.178473 4.274168 5.114263 5.363060 6.066746 3.728711 5.087676 3.399494 4.119257 3.053091 2.284323 3.514370 4.149514 0.997394 0.000000 3.186266 3.663071 3.689507 3.979534 4.167947 5.517128 4.957997 5.637313 6.769757 7.534926 4.382295 6.495507 4.701805 5.330926 3.556234 2.590982 4.753763 5.256214 0.961453 1.580711 0.000000 4.286887 4.013737 3.651449 3.427113 3.084363 3.404959 2.826406 3.499493 2.657414 3.128287 3.174703 1.668370 2.836265 3.483944 3.877434 4.367822 3.992667 4.877804 5.193888 4.830958 6.143397 0.000000 4.411851 4.159838 3.871977 2.752382 3.037119 3.618138 1.873341 2.526646 3.123208 3.777349 2.337692 2.215648 3.103874 3.837306 3.390760 3.877089 4.063459 4.966137 4.796517 4.613722 5.757183 0.975587 0.000000 3.684949 3.603416 2.918413 3.136276 2.255331 3.594537 3.106642 3.916419 3.148569 3.560960 3.419617 2.237543 1.880416 2.516757 3.351931 3.855442 4.035494 4.959325 4.742331 4.301922 5.659685 0.975036 1.544227 0.000000 3.697818 3.294427 3.986708 3.333254 4.292101 3.293709 2.652695 3.154950 4.287074 5.229227 1.665819 4.117238 4.666534 5.612754 3.803273 3.362173 2.841097 3.439148 2.828923 3.023491 3.564694 4.164842 3.574620 4.279038 0.000000 3.259716 3.080749 3.631733 3.128375 3.977492 3.762806 3.034047 3.629469 4.886407 5.789253 2.161036 4.665488 4.438690 5.342941 3.377112 2.735918 3.154792 3.757270 1.894487 2.235950 2.594309 4.549008 3.996554 4.457783 0.974609 0.000000 3.258883 2.646570 3.615847 3.850250 4.360884 2.385559 3.147892 3.747400 3.569777 4.485002 2.228085 3.564093 4.527803 5.485410 4.239002 3.826727 1.877986 2.479345 3.126292 3.011877 3.861250 3.947081 3.561202 4.066457 0.975748 1.545361 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:.4811,1.5022,-1.7309;-.3417,1.7086,-1.2497;.414,.5655,-1.9945;1.8206,-1.5335,.7655;1.3522,-1.3887,-1.3284;-2.3747,1.2736,-.0387;.3474,-1.4893,1.9535;.3311,-1.8625,2.8398;-3.3064,-.1068,-.0811;-4.0155,-.299,-.7001;.2584,-.5008,2.0494;-2.6705,-.8704,-.1237;.6171,-1.3086,-1.9982;.8774,-1.8237,-2.7676;2.3718,-1.3195,-.0101;2.6052,-.3796,.1014;-1.6807,1.9819,.031;-2.145,2.8196,.1196;2.3826,1.5036,.1137;1.7462,1.5999,-.6481;3.0693,2.1676,.0042;-1.4422,-1.9984,-.174;-.8954,-1.9593,.6329;-.8151,-1.8469,-.9051;.2529,1.1617,1.9441;1.0673,1.4189,1.4746;-.4735,1.496,1.385; 0.8097674 0.6498163 0.5842765 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= 3.01D-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 -688.292026176345 -688.292026176 1 6.860734364684e+02 -2.853003124496e+03 8.663005931302e+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 7.4777 165.81 0.0226 0.000 45 46 0.68838 45 48 0.11073 -688.017226368 2 Singlet-A 7.5837 163.49 0.0329 0.000 44 46 0.69335 3 Singlet-A 7.6407 162.27 0.0618 0.000 42 46 -0.10437 43 46 0.68251 4 Singlet-A 7.7418 160.15 0.0331 0.000 42 46 0.67031 5 Singlet-A 7.7907 159.14 0.0102 0.000 41 46 0.64322 41 47 -0.17752 6 Singlet-A 8.0089 154.81 0.0302 0.000 38 46 0.14733 39 46 -0.35595 40 46 0.51850 40 49 0.17775 7 Singlet-A 8.0252 154.49 0.0470 0.000 37 46 0.14527 38 48 0.13287 39 46 0.50268 39 49 -0.11599 40 46 0.38070 8 Singlet-A 8.0406 154.20 0.0480 0.000 38 46 0.61905 38 47 0.14127 39 46 0.16312 39 48 0.16047 9 Singlet-A 8.1392 152.33 0.1067 0.000 37 46 0.62030 37 47 -0.20933 39 46 -0.12044 10 Singlet-A 8.3407 148.65 0.0047 0.000 41 46 0.15796 45 47 0.64459 45 50 -0.14525 11 Singlet-A 8.4510 146.71 0.0073 0.000 44 47 0.68447 12 Singlet-A 8.5185 145.55 0.0154 0.000 41 47 0.11961 42 47 -0.30345 43 47 0.48084 44 49 -0.12181 45 48 -0.23420 13 Singlet-A 8.5274 145.39 0.0033 0.000 42 47 0.10018 43 47 -0.23966 45 48 -0.33603 45 49 0.52084 14 Singlet-A 8.5467 145.07 0.0040 0.000 41 47 -0.25252 41 50 0.14691 43 47 0.19936 45 46 -0.10403 45 48 0.35733 45 49 0.40858 45 50 0.12554 15 Singlet-A 8.5840 144.44 0.0023 0.000 36 46 0.11963 42 47 -0.13009 43 47 0.11863 43 48 0.26423 43 49 -0.20621 44 48 0.53130 16 Singlet-A 8.6123 143.96 0.0018 0.000 41 46 0.10235 41 47 0.17562 42 47 -0.26744 43 47 -0.18433 43 48 0.37029 43 49 0.15680 44 48 -0.24300 44 49 -0.17884 45 48 0.21175 17 Singlet-A 8.6300 143.67 0.0221 0.000 41 46 -0.13501 41 47 -0.34666 42 47 0.14410 43 47 0.10273 43 48 0.39979 44 49 -0.16391 45 47 0.10944 45 48 -0.27697 18 Singlet-A 8.6639 143.10 0.0243 0.000 41 47 -0.23753 42 47 -0.29392 42 48 -0.18070 42 49 0.12298 43 47 -0.22061 43 48 -0.17640 43 49 0.31739 44 48 0.20990 44 49 -0.16325 19 Singlet-A 8.6856 142.75 0.0044 0.000 36 46 -0.15866 41 47 0.24236 42 47 0.36735 42 48 -0.23284 43 47 0.11223 43 49 0.36819 44 48 0.13265 20 Singlet-A 8.7311 142.00 0.0106 0.000 42 48 0.35597 42 49 0.18778 43 48 0.13480 43 49 0.29550 44 49 0.37870 PT3693.200S Thu Sep 29 22:22:56 2022 -19.14147 -19.13741 -19.13729 -19.13565 -19.12501 -19.11789 -19.11745 -19.11740 -19.11171 -1.03664 -1.03114 -1.02598 -1.02570 -1.01411 -1.00599 -1.00375 -0.99805 -0.99445 -0.55973 -0.55549 -0.55326 -0.55141 -0.53758 -0.53268 -0.52872 -0.52769 -0.52359 -0.45188 -0.43850 -0.42237 -0.41722 -0.40537 -0.38997 -0.38770 -0.38132 -0.35970 -0.33982 -0.33515 -0.33430 -0.33255 -0.32425 -0.32096 -0.31591 -0.31529 -0.30999 -0.00568 0.02313 0.03014 0.03286 0.04972 0.08533 0.08935 0.09422 0.09700 0.10470 0.10836 0.12713 0.13545 0.13881 0.14989 0.15142 0.15478 0.16116 0.17223 0.17426 0.18202 0.19717 0.20119 0.20630 0.21100 0.22149 0.22370 0.23129 0.23942 0.24053 0.24535 0.24715 0.25341 0.26400 0.26638 0.26890 0.27474 0.27600 0.28189 0.28974 0.29197 0.29454 0.30105 0.30502 0.30927 0.32239 0.33790 0.40064 0.43917 0.44021 0.44594 0.45137 0.47128 0.47586 0.49868 0.52294 0.52887 0.54303 0.54940 0.56004 0.56866 0.57098 0.57892 0.59270 0.59898 0.60832 0.61868 0.62718 0.64066 0.65346 0.66401 0.67098 0.91977 0.93334 0.94601 0.95449 0.96877 0.97412 0.97900 0.99033 0.99332 1.00794 1.02035 1.02815 1.03805 1.03984 1.05543 1.05680 1.05846 1.06538 1.07203 1.07980 1.08820 1.09632 1.10282 1.10986 1.12221 1.13188 1.16695 1.20608 1.22515 1.25855 1.26660 1.27858 1.29352 1.30451 1.30908 1.31525 1.32840 1.33497 1.35347 1.37198 1.38846 1.40397 1.40754 1.41567 1.42193 1.43428 1.45577 1.48146 1.48945 1.50532 1.51716 1.52735 1.54967 1.56298 1.56649 1.58535 1.59338 1.61817 1.63431 1.64383 1.66050 1.70824 1.72719 1.73590 1.74988 1.76537 1.76941 1.80200 1.80824 1.82051 1.83870 1.85515 2.02259 2.02583 2.02705 2.03065 2.03977 2.17325 2.20968 2.21740 2.24310 2.28675 2.30480 2.30936 2.31059 2.32559 2.36942 2.38425 2.40529 2.43021 2.47464 2.50002 2.51786 2.52776 2.53157 2.62042 2.64314 2.65511 2.66528 2.69968 2.70440 2.73393 2.74692 2.76844 2.80343 2.81855 2.84559 2.87825 3.05172 3.06565 3.07262 3.08166 3.10662 3.11459 3.12115 3.12919 3.13047 3.14077 3.14621 3.15298 3.15465 3.17800 3.18762 3.19578 3.20161 3.21708 3.29919 3.30386 3.30630 3.31273 3.31817 3.33482 3.34960 3.36070 3.37703 3.66004 3.66980 3.68723 3.68911 3.70506 3.75039 3.75526 3.76010 3.77390 3.89223 3.90024 3.90206 3.91280 3.91643 3.92768 3.93598 3.94504 3.95021 4.96704 5.00342 5.00534 5.00880 5.01425 5.02201 5.02437 5.03812 5.06781 5.37122 5.37372 5.39479 5.41091 5.42906 5.43531 5.47598 5.48158 5.49547 5.64732 5.65185 5.66442 5.66813 5.67707 5.68400 5.69924 5.72858 5.75518 49.86842 49.90202 49.91135 49.91810 49.91929 49.92693 49.94361 49.94902 49.96160 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 -0.657866 0.356465 0.356061 0.340793 0.400220 0.423452 -0.773467 0.303031 -0.705747 0.276026 0.415496 0.421793 -0.752677 0.298857 -0.632099 0.348223 -0.753275 0.296972 -0.761546 0.397966 0.310027 -0.666500 0.356380 0.349567 -0.636578 0.333591 0.354834 -0.00000 -0.4556 1.3316 -0.7910 1.6144 -54.3639 -56.4656 -56.8050 -0.8518 3.3450 0.6859 1.5143 -0.5874 -0.9269 -0.8518 3.3450 0.6859 -25.2405 34.6871 -0.5572 0.7177 42.4923 -22.0238 4.2141 -46.8310 4.8556 1.7986 -1035.6826 -797.4593 -581.4991 85.5738 85.3969 -47.7224 8.3382 -7.3509 -5.7466 -289.3249 -297.0248 -225.2463 10.7139 -10.9477 -24.9136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 29-Sep-2022 0 Electronic spectrum 9Agua-solo CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2920262 RMSD=1.575e-09 PG=C01 [X(H18O9)] 0 0.4431536212 -1.2628761664 -1.9272819791 0 0.1402727056 -0.3546227278 -2.1130580493 0 -0.2110307287 -1.6473477242 -1.3143820733 0 0.8580013741 -0.8641269928 2.1849706647 0 -0.2751759121 -2.158149066 0.8942431594 0 -1.0992018078 1.6823789354 -1.7914652807 0 0.2779354331 0.9355162757 2.2777568947 0 0.4333645765 1.5369859089 3.0119087564 0 -2.5383932662 1.8772280706 -0.9753874568 0 -3.421086709 1.7787459188 -1.3416066647 0 0.7746652045 1.2965427487 1.4921318618 0 -2.4885125346 1.2848014967 -0.1779774204 0 -1.0539055136 -2.2155738358 0.2730802351 0 -1.4504365221 -3.0833220542 0.3952400107 0 1.0606277649 -1.7369397367 1.7999032078 0 1.7772053352 -1.5674094124 1.1610661033 0 -0.1808367339 1.4905852599 -2.1200174303 0 -0.0452992289 2.0337148414 -2.9022016772 0 2.6140658621 -0.9788213894 -0.4356646526 0 1.8791385785 -1.1618320782 -1.0846519852 0 3.4297799336 -1.3143016481 -0.8183588684 0 -2.1952391956 0.2473143483 1.095235 0 -1.4365552279 0.5504014442 1.6284384615 0 -1.9509951797 -0.6513551407 0.8063863153 0 1.6072093409 1.613189773 0.0844537281 0 2.1540576639 0.8288504779 -0.1043075586 0 1.0150620548 1.6958550384 -0.6866575338 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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:.4432,-1.2629,-1.9273;.1403,-.3546,-2.1131;-.211,-1.6473,-1.3144;.858,-.8641,2.185;-.2752,-2.1581,.8942;-1.0992,1.6824,-1.7915;.2779,.9355,2.2778;.4334,1.537,3.0119;-2.5384,1.8772,-.9754;-3.4211,1.7787,-1.3416;.7747,1.2965,1.4921;-2.4885,1.2848,-.178;-1.0539,-2.2156,.2731;-1.4504,-3.0833,.3952;1.0606,-1.7369,1.7999;1.7772,-1.5674,1.1611;-.1808,1.4906,-2.12;-.0453,2.0337,-2.9022;2.6141,-.9788,-.4357;1.8791,-1.1618,-1.0847;3.4298,-1.3143,-.8184;-2.1952,.2473,1.0952;-1.4366,.5504,1.6284;-1.951,-.6514,.8064;1.6072,1.6132,.0845;2.1541,.8288,-.1043;1.0151,1.6959,-.6867; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF2 gas 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 45 612.3627766888 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) -0.0257079672 0.000000 0.975281 0.000000 0.975409 1.559627 0.000000 4.152315 4.387229 3.741889 0.000000 3.046065 3.531171 2.267831 2.150479 0.000000 3.327437 2.406054 3.479014 5.111495 4.758330 0.000000 4.747903 4.578500 4.451262 1.893093 3.433775 4.360376 0.000000 5.677581 5.470774 5.410362 2.574779 4.317471 5.044036 0.961719 0.000000 4.433506 3.667520 4.237236 5.388728 4.990184 1.665900 4.404711 4.984540 0.000000 4.952457 4.222521 4.695031 6.142648 5.513159 2.367025 5.243433 5.819651 0.960710 0.000000 4.284030 4.015743 4.185046 2.270565 3.659854 3.800297 0.997140 1.576078 4.171595 5.085954 0.000000 4.259741 3.652774 3.882762 4.626075 4.231126 2.166009 3.715625 4.333167 0.994646 1.570894 3.665751 0.000000 2.826732 3.253130 1.885035 3.022767 0.997778 4.411172 3.965085 4.877997 4.529172 4.915827 4.143033 3.809748 0.000000 3.506254 4.033326 2.553616 3.668358 1.576765 5.255183 4.762583 5.634084 5.260164 5.526283 5.033633 4.526222 0.961846 0.000000 3.807613 4.250779 3.365103 0.975262 1.667936 5.408746 2.825415 3.546971 5.806669 6.504990 3.062436 5.063529 2.651703 3.176676 0.000000 3.377918 3.856201 3.176054 1.545290 2.152310 5.249027 3.124011 3.856008 5.920672 6.669510 3.052362 5.303253 3.037075 3.647212 0.974852 0.000000 2.829852 1.872953 3.239843 5.015653 4.733701 0.994045 4.456343 5.168758 2.649102 3.344874 3.741425 3.023117 4.497197 5.372060 5.227230 4.893952 0.000000 3.472257 2.522170 4.012338 5.923914 5.660173 1.570950 5.304950 5.954205 3.154777 3.727788 4.530555 3.735179 5.399644 6.247527 6.127863 5.727108 0.961859 0.000000 2.649239 3.053347 3.033190 3.156683 3.392224 4.765348 4.060154 4.792756 5.915755 6.696863 3.503866 5.588085 3.935212 4.651828 2.825894 1.896397 4.092248 4.715019 0.000000 1.668019 2.175514 2.158080 3.438282 3.090266 4.178473 4.274168 5.114263 5.363060 6.066746 3.728711 5.087676 3.399494 4.119257 3.053091 2.284323 3.514370 4.149514 0.997394 0.000000 3.186266 3.663071 3.689507 3.979534 4.167947 5.517128 4.957997 5.637313 6.769757 7.534926 4.382295 6.495507 4.701805 5.330926 3.556234 2.590982 4.753763 5.256214 0.961453 1.580711 0.000000 4.286887 4.013737 3.651449 3.427113 3.084363 3.404959 2.826406 3.499493 2.657414 3.128287 3.174703 1.668370 2.836265 3.483944 3.877434 4.367822 3.992667 4.877804 5.193888 4.830958 6.143397 0.000000 4.411851 4.159838 3.871977 2.752382 3.037119 3.618138 1.873341 2.526646 3.123208 3.777349 2.337692 2.215648 3.103874 3.837306 3.390760 3.877089 4.063459 4.966137 4.796517 4.613722 5.757183 0.975587 0.000000 3.684949 3.603416 2.918413 3.136276 2.255331 3.594537 3.106642 3.916419 3.148569 3.560960 3.419617 2.237543 1.880416 2.516757 3.351931 3.855442 4.035494 4.959325 4.742331 4.301922 5.659685 0.975036 1.544227 0.000000 3.697818 3.294427 3.986708 3.333254 4.292101 3.293709 2.652695 3.154950 4.287074 5.229227 1.665819 4.117238 4.666534 5.612754 3.803273 3.362173 2.841097 3.439148 2.828923 3.023491 3.564694 4.164842 3.574620 4.279038 0.000000 3.259716 3.080749 3.631733 3.128375 3.977492 3.762806 3.034047 3.629469 4.886407 5.789253 2.161036 4.665488 4.438690 5.342941 3.377112 2.735918 3.154792 3.757270 1.894487 2.235950 2.594309 4.549008 3.996554 4.457783 0.974609 0.000000 3.258883 2.646570 3.615847 3.850250 4.360884 2.385559 3.147892 3.747400 3.569777 4.485002 2.228085 3.564093 4.527803 5.485410 4.239002 3.826727 1.877986 2.479345 3.126292 3.011877 3.861250 3.947081 3.561202 4.066457 0.975748 1.545361 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:.4811,1.5022,-1.7309;-.3417,1.7086,-1.2497;.414,.5655,-1.9945;1.8206,-1.5335,.7655;1.3522,-1.3887,-1.3284;-2.3747,1.2736,-.0387;.3474,-1.4893,1.9535;.3311,-1.8625,2.8398;-3.3064,-.1068,-.0811;-4.0155,-.299,-.7001;.2584,-.5008,2.0494;-2.6705,-.8704,-.1237;.6171,-1.3086,-1.9982;.8774,-1.8237,-2.7676;2.3718,-1.3195,-.0101;2.6052,-.3796,.1014;-1.6807,1.9819,.031;-2.145,2.8196,.1196;2.3826,1.5036,.1137;1.7462,1.5999,-.6481;3.0693,2.1676,.0042;-1.4422,-1.9984,-.174;-.8954,-1.9593,.6329;-.8151,-1.8469,-.9051;.2529,1.1617,1.9441;1.0673,1.4189,1.4746;-.4735,1.496,1.385; 0.8097674 0.6498163 0.5842765 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= 1.85D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.299372915998 -688.318799162581 -0.019426246583 -688.318918960482 -0.000119797901 -688.318987826112 -0.000068865630 -688.319000118364 -0.000012292251 -688.319000597022 -0.000000478658 -688.319000656828 -0.000000059805 -688.319000664068 -0.000000007240 -688.319000664083 -0.000000000015 -688.319000664 9 6.859986603380e+02 -2.853113319737e+03 8.664585900130e+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. PT1200.300S Thu Sep 29 22:25:27 2022 -19.13968 -19.13553 -19.13551 -19.13406 -19.12413 -19.11723 -19.11659 -19.11645 -19.11114 -1.03418 -1.02866 -1.02337 -1.02322 -1.01199 -1.00383 -1.00150 -0.99580 -0.99241 -0.55715 -0.55261 -0.55044 -0.54877 -0.53536 -0.53048 -0.52668 -0.52565 -0.52183 -0.45086 -0.43752 -0.42133 -0.41602 -0.40483 -0.38941 -0.38704 -0.38092 -0.35947 -0.33873 -0.33388 -0.33309 -0.33151 -0.32373 -0.32044 -0.31566 -0.31482 -0.30994 -0.00582 0.02229 0.02914 0.03163 0.04896 0.08452 0.08847 0.09400 0.09623 0.10498 0.10885 0.12693 0.13471 0.13787 0.14864 0.15007 0.15354 0.15997 0.17071 0.17340 0.18080 0.19418 0.19974 0.20370 0.20733 0.21790 0.22044 0.22748 0.23602 0.23732 0.24214 0.24342 0.25041 0.26029 0.26419 0.26622 0.27217 0.27229 0.27787 0.28699 0.28861 0.29160 0.29540 0.30076 0.30463 0.31555 0.33193 0.37873 0.40680 0.42383 0.43101 0.44161 0.45066 0.45258 0.46869 0.48514 0.50001 0.50348 0.50976 0.51710 0.52239 0.52539 0.53670 0.54310 0.55123 0.55327 0.55863 0.57234 0.57938 0.58589 0.59863 0.60932 0.61337 0.64531 0.64774 0.66069 0.66650 0.67423 0.68399 0.68802 0.70920 0.71150 0.71328 0.74058 0.75728 0.76943 0.78498 0.80355 0.80957 0.82338 0.83345 0.83531 0.83995 0.84515 0.85782 0.86465 0.86862 0.87283 0.88472 0.89272 0.89804 0.91274 0.91850 0.92698 0.93049 0.93612 0.94541 0.95314 0.95618 0.96394 0.97723 0.97835 0.98299 0.98592 1.00551 1.01413 1.01878 1.02671 1.03106 1.03980 1.04539 1.05550 1.06106 1.06913 1.07843 1.08351 1.09128 1.10441 1.11020 1.11904 1.12154 1.12710 1.14095 1.15909 1.16325 1.17204 1.18229 1.19052 1.19305 1.19792 1.21705 1.23037 1.23724 1.24207 1.24636 1.26825 1.27413 1.27898 1.28192 1.32461 1.32777 1.34295 1.35590 1.37522 1.38471 1.39706 1.40395 1.40720 1.41846 1.42471 1.44190 1.44552 1.45421 1.46344 1.48320 1.49171 1.49904 1.51402 1.52263 1.53289 1.54270 1.55806 1.56464 1.58154 1.59680 1.61569 1.63514 1.65635 1.69052 1.69268 1.70514 1.71839 1.73949 1.76065 1.77195 1.81063 1.84249 1.86749 1.87471 1.93341 1.96036 2.01472 2.03427 2.06693 2.07197 2.08095 2.09635 2.13931 2.15194 2.18146 2.19457 2.21778 2.22891 2.26057 2.26971 2.30145 2.30727 2.68575 2.70351 2.71248 2.72351 2.73830 2.74723 2.76356 2.77134 2.80180 2.82457 2.83622 2.86714 2.88370 2.90634 2.93757 2.99452 3.00534 3.02980 3.08679 3.11411 3.13302 3.16351 3.17621 3.18380 3.20044 3.20807 3.22214 3.23150 3.24862 3.25924 3.28566 3.30989 3.31897 3.32955 3.34554 3.36418 3.38245 3.38755 3.39680 3.40550 3.41667 3.42502 3.42649 3.42883 3.44410 3.44845 3.45568 3.45958 3.46549 3.48163 3.48699 3.49900 3.50321 3.51351 3.51856 3.52828 3.53005 3.54044 3.56015 3.57672 3.58689 3.60373 3.60696 3.80042 3.80938 3.81740 3.82299 3.83660 3.89076 3.89945 3.94966 3.98160 3.99537 4.01415 4.04149 4.04849 4.06910 4.10595 4.13538 4.13884 4.14555 4.16259 4.17242 4.18559 4.19850 4.20613 4.24254 4.26550 4.27702 4.31379 4.32180 4.33577 4.34503 4.35496 4.35956 4.37344 4.38392 4.39054 4.41518 4.63015 4.63520 4.64197 4.64556 4.65554 4.70561 4.71665 4.74986 4.75764 4.83214 4.83462 4.84092 4.85002 4.86551 4.87373 4.88166 4.89314 4.91054 5.07644 5.08725 5.10112 5.10331 5.11507 5.12628 5.13867 5.14879 5.15714 5.17054 5.17412 5.19659 5.20614 5.22010 5.23841 5.24385 5.24768 5.25402 5.26294 5.27335 5.28445 5.29198 5.30762 5.32829 5.33673 5.34099 5.34856 5.37695 5.38384 5.39075 5.39290 5.39691 5.41061 5.41910 5.43322 5.44819 5.46446 5.47035 5.47940 5.48574 5.50743 5.51323 5.52127 5.53338 5.53808 5.55546 5.56508 5.57118 5.58642 5.58799 5.59571 5.60363 5.60800 5.60929 5.62089 5.64883 5.65328 5.66707 5.70946 5.72844 5.74795 5.75351 5.75940 5.78073 5.79375 5.81096 5.81460 5.85050 5.86373 5.88170 5.89005 5.90110 6.91285 6.92270 6.92938 6.93946 6.97094 6.99750 7.00582 7.01211 7.01697 7.02540 7.03555 7.05832 7.06453 7.06800 7.10404 7.12173 7.12782 7.18727 14.34743 14.35485 14.36104 14.36503 14.37575 14.39207 14.39528 14.40279 14.40858 14.41554 14.42189 14.42376 14.42708 14.43275 14.43553 14.44020 14.44303 14.44995 14.45785 14.46234 14.47062 14.48128 14.48946 14.49666 14.50305 14.50666 14.51114 14.66043 14.66231 14.66712 14.67157 14.67949 14.69038 14.69606 14.70056 14.71511 15.03445 15.03739 15.04053 15.04272 15.05542 15.07516 15.08347 15.08699 15.09227 50.00115 50.01971 50.02064 50.03102 50.03366 50.06575 50.07756 50.08081 50.10250 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 -0.699671 0.359905 0.351753 0.334004 0.475443 0.467595 -0.752340 0.263777 -0.730423 0.230094 0.486549 0.490756 -0.747660 0.259631 -0.662062 0.328687 -0.711785 0.246860 -0.728317 0.462109 0.266001 -0.719777 0.357473 0.366224 -0.691018 0.331342 0.364848 -0.00000 -0.4325 1.2535 -0.7316 1.5145 -53.9195 -55.9673 -56.3144 -0.8338 3.0982 0.6670 1.4808 -0.5669 -0.9140 -0.8338 3.0982 0.6670 -24.3080 33.2693 -0.4899 0.7938 40.8995 -20.9673 4.1665 -45.2003 4.5955 1.6256 -1029.0873 -793.7053 -577.0258 82.1245 81.6415 -46.6117 6.5274 -7.7621 -5.1225 -287.3537 -296.8050 -223.2053 11.4522 -10.8539 -23.5546 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 29-Sep-2022 0 Single Point 9Agua-solo CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3190007 RMSD=5.957e-09 Dipole=0.0162919,-0.0026509,-0.5956028 Quadrupole=1.5092133,-1.7837786,0.2745653,0.3288753,1.6640305,-1.1032935 PG=C01 [X(H18O9)] 0 0.4431536212 -1.2628761664 -1.9272819791 0 0.1402727056 -0.3546227278 -2.1130580493 0 -0.2110307287 -1.6473477242 -1.3143820733 0 0.8580013741 -0.8641269928 2.1849706647 0 -0.2751759121 -2.158149066 0.8942431594 0 -1.0992018078 1.6823789354 -1.7914652807 0 0.2779354331 0.9355162757 2.2777568947 0 0.4333645765 1.5369859089 3.0119087564 0 -2.5383932662 1.8772280706 -0.9753874568 0 -3.421086709 1.7787459188 -1.3416066647 0 0.7746652045 1.2965427487 1.4921318618 0 -2.4885125346 1.2848014967 -0.1779774204 0 -1.0539055136 -2.2155738358 0.2730802351 0 -1.4504365221 -3.0833220542 0.3952400107 0 1.0606277649 -1.7369397367 1.7999032078 0 1.7772053352 -1.5674094124 1.1610661033 0 -0.1808367339 1.4905852599 -2.1200174303 0 -0.0452992289 2.0337148414 -2.9022016772 0 2.6140658621 -0.9788213894 -0.4356646526 0 1.8791385785 -1.1618320782 -1.0846519852 0 3.4297799336 -1.3143016481 -0.8183588684 0 -2.1952391956 0.2473143483 1.095235 0 -1.4365552279 0.5504014442 1.6284384615 0 -1.9509951797 -0.6513551407 0.8063863153 0 1.6072093409 1.613189773 0.0844537281 0 2.1540576639 0.8288504779 -0.1043075586 0 1.0150620548 1.6958550384 -0.6866575338