Gaussian 16 GINC-CIBELES2-188 LAMSABHI Optimization basicity/ CONF143 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0072,-4.0326,-.5997;-.3628,-4.5091,-1.346;-.1155,-4.5984,.166;2.7653,-.2729,-.226;-.9317,3.3159,2.2285;-2.4142,-.0698,1.2745;-2.9207,1.4599,.199;-3.8166,1.7182,-.0288;1.938,-.0754,.2996;1.1746,-.7189,.0689;-2.4445,1.2683,-.6326;1.5597,.9197,.1096;-.8655,2.497,1.7323;-1.7171,2.3608,1.2808;4.0893,-.591,-1.0831;4.7322,-1.1917,-.6964;-1.786,-.6956,1.6697;-1.3583,-.2049,2.3774;-.1546,-1.3704,-.2653;-.1268,-2.3418,-.4256;-.7665,-1.2081,.5066;-1.1211,.7353,-1.757;-.8187,-.1319,-1.4172;-1.261,.6392,-2.7019;.9354,2.0962,-.1676;.3411,2.3516,.586;.3422,1.942,-.9195;4.5915,.1417,-1.4498; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228797/Gau-18412.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228797/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #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 basicity/ CONF143 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 28 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 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 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 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 19 22 22 25 25 2 3 20 9 15 13 7 17 8 11 14 10 12 19 22 25 14 26 16 28 18 21 20 21 23 23 24 26 27 0.9597 0.9599 1.705 0.9998 1.609 0.9597 1.9374 0.9708 0.9598 0.9772 1.8522 1.0247 1.0814 1.5176 1.8165 1.3604 0.9734 1.6707 0.9611 0.961 0.9615 1.6293 0.9849 0.9984 1.8171 0.9792 0.96 0.9931 0.97 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 7 6 6 6 8 8 11 4 4 10 7 5 5 14 7 4 4 16 6 6 18 10 10 10 20 20 21 11 11 23 19 12 12 26 1 1 1 6 7 7 7 7 7 7 9 9 9 11 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 3 20 20 17 8 11 14 11 14 14 10 12 12 22 14 26 26 13 16 28 28 18 21 21 20 21 23 21 23 23 23 24 24 22 26 27 27 106.1622 122.7857 119.5431 154.7107 126.0304 100.9626 83.679 107.8037 127.8998 106.003 111.9625 112.2638 106.1258 159.9307 107.3888 118.6128 107.5392 155.1586 117.3689 118.8502 106.2906 104.9847 108.4835 114.0546 115.7507 107.2645 99.6226 107.6657 125.4086 98.9393 105.6674 122.1728 107.3312 159.4578 110.0228 107.5287 105.2577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 9 9 1 17 13 9 9 9 1 17 13 4 10 12 20 21 26 4 10 12 20 21 26 15 19 25 19 19 25 15 19 25 19 19 25 1 5 6 15 11 1 1 5 6 15 11 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.7997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.3921 173.8181 177.8763 171.3958 168.8816 179.5455 174.6155 183.7219 184.1979 176.1151 173.4397 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 2 2 2 3 3 3 10 10 12 12 17 17 17 7 7 6 8 14 6 8 11 4 4 4 12 12 12 4 4 10 10 7 7 5 26 5 5 14 14 6 6 6 18 18 18 10 20 21 11 24 1 1 1 1 1 1 9 9 9 9 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 22 22 19 19 19 19 19 19 15 15 15 15 7 7 7 17 17 11 11 11 14 14 14 19 19 19 19 19 19 25 25 25 25 22 22 14 14 25 25 25 25 19 19 19 19 19 19 23 23 23 23 23 10 21 23 10 21 23 16 28 16 28 8 11 14 18 21 22 22 22 13 13 13 20 21 23 20 21 23 26 27 26 27 23 24 7 7 12 27 12 27 10 20 23 10 20 23 22 22 22 19 19 -131.0072 110.7647 -5.9013 89.9027 -28.3253 -144.9914 -91.7448 137.8684 149.2035 18.8166 172.1538 50.4182 -54.7156 74.2759 -48.026 -40.2457 -173.9939 46.2506 48.6686 -179.7438 -50.9609 43.7661 165.404 -93.8683 164.3619 -74.0001 26.7275 -160.1682 87.3672 78.5855 -33.879 47.1299 169.9468 -179.4127 51.8856 128.8803 -119.3107 -109.1126 2.6965 109.3227 -122.9953 8.2215 -5.1019 122.58 -106.2032 -56.7317 171.8783 52.6213 -58.0002 170.1754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 598.0486626052 28 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= 312 RedAO= T EigKep= 2.74D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 60 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00036 0.00038 0.00094 0.00171 0.00247 0.00256 0.00365 0.00392 0.00511 0.00668 0.00832 0.00944 0.01152 0.01196 0.01287 0.01560 0.01834 0.01963 0.02118 0.02393 0.02497 0.02667 0.02854 0.02987 0.03202 0.03516 0.04020 0.04151 0.04587 0.05042 0.05455 0.05707 0.06123 0.06509 0.06644 0.07003 0.07230 0.07722 0.07850 0.08526 0.08940 0.09259 0.09464 0.10015 0.10277 0.11387 0.11540 0.12058 0.12996 0.13373 0.13757 0.14389 0.15135 0.15648 0.16065 0.16829 0.18661 0.21010 0.34066 0.43155 0.45963 0.46880 0.47863 0.50177 0.50437 0.51290 0.52667 0.53113 0.55167 0.55254 0.55486 0.55503 0.55559 0.55685 0.56049 0.56734 0.59328 -3.90407924e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 1.82026 1.82009 3.31992 1.87416 3.13723 1.81808 3.56014 1.84184 1.82125 1.85104 3.56378 1.89323 2.14783 3.10405 3.50533 2.41652 1.84182 3.13127 1.82140 1.82080 1.81746 3.20296 1.85494 1.87074 3.36962 1.86503 1.82112 1.88207 1.84887 1.85525 2.18124 2.19732 2.76078 2.06715 1.76002 1.72270 1.86905 2.14652 1.85360 1.96370 2.01506 1.88459 2.77088 1.88956 2.22190 1.93501 2.68433 2.11919 2.19595 1.86261 1.88207 1.99591 2.25177 2.09871 1.87090 1.73187 1.88390 2.08161 1.75997 1.86164 2.12142 1.87753 2.78366 1.96500 1.87628 1.84452 3.15245 2.83867 3.05913 3.13274 2.88224 2.92098 3.19756 3.04546 3.20707 3.11260 3.07542 3.01483 -3.02852 1.09002 -0.90471 0.47763 -1.68702 2.60144 -2.00637 1.67986 2.07629 -0.52067 2.21450 0.18367 -1.70942 2.71794 0.08869 -0.80702 -2.97965 0.98158 1.19527 -2.77789 -0.62061 0.37377 2.57994 -1.91945 2.57786 -1.49915 0.28464 -2.40534 1.87973 1.68285 -0.31527 0.88674 3.04425 2.86296 0.35000 2.28324 -2.03646 -1.65971 0.30377 1.50753 -2.40521 -0.23969 -0.92199 1.44846 -2.66920 -0.87890 3.09107 1.03461 -0.98710 2.99418 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 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 0.00010 0.00000 -0.00000 -0.00000 -0.00010 0.00001 -0.00000 -0.00002 -0.00005 -0.00000 0.00005 -0.00002 0.00022 -0.00007 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00012 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00015 0.00008 -0.00003 0.00003 0.00001 0.00009 -0.00002 -0.00005 -0.00003 -0.00014 0.00001 0.00003 -0.00002 -0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00007 -0.00010 0.00003 -0.00006 0.00007 -0.00005 0.00006 -0.00008 0.00002 0.00008 -0.00000 0.00000 0.00004 -0.00000 0.00003 -0.00001 -0.00006 0.00001 0.00009 0.00014 0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00009 0.00004 -0.00115 -0.00105 -0.00090 -0.00099 -0.00090 -0.00075 0.00011 0.00013 0.00023 0.00024 -0.00025 -0.00027 -0.00038 0.00013 0.00040 0.00017 0.00029 0.00019 -0.00000 -0.00025 -0.00010 0.00034 0.00022 0.00014 0.00021 0.00010 0.00002 -0.00003 -0.00008 0.00005 0.00000 -0.00016 -0.00009 0.00002 -0.00001 -0.00009 -0.00006 -0.00006 -0.00002 -0.00006 -0.00014 -0.00013 0.00018 0.00009 0.00010 0.00011 -0.00005 0.00004 -0.00009 -0.00020 -0.00000 -0.00000 -0.00008 -0.00000 0.00005 -0.00000 0.00005 0.00001 0.00000 0.00000 -0.00010 0.00001 0.00001 -0.00006 -0.00002 0.00000 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00005 0.00004 -0.00000 -0.00003 -0.00004 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00005 -0.00009 0.00002 0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00000 -0.00006 0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00003 -0.00005 0.00002 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00006 -0.00004 -0.00005 -0.00032 -0.00005 -0.00030 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00003 -0.00003 0.00001 0.00005 0.00002 0.00003 0.00001 0.00004 -0.00000 -0.00002 0.00001 -0.00010 -0.00009 -0.00006 -0.00004 -0.00001 -0.00001 0.00004 0.00001 -0.00008 -0.00010 -0.00004 -0.00005 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00004 0.00005 0.00003 0.00005 -0.00003 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00005 -0.00000 -0.00005 0.00002 0.00000 -0.00002 -0.00014 0.00001 0.00006 -0.00008 0.00021 -0.00007 0.00000 -0.00005 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00016 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00004 -0.00011 0.00008 -0.00006 -0.00001 0.00003 0.00011 -0.00006 -0.00004 -0.00002 -0.00012 0.00002 0.00004 -0.00002 -0.00008 -0.00008 -0.00008 0.00002 0.00001 -0.00002 -0.00014 0.00004 -0.00007 0.00010 -0.00006 0.00004 -0.00006 0.00001 0.00008 0.00001 0.00003 0.00003 -0.00002 0.00003 -0.00006 -0.00005 0.00001 0.00008 0.00009 0.00005 0.00002 -0.00006 0.00001 -0.00002 0.00008 0.00005 -0.00115 -0.00104 -0.00090 -0.00105 -0.00094 -0.00079 -0.00021 0.00008 -0.00008 0.00021 -0.00029 -0.00028 -0.00040 0.00014 0.00040 0.00017 0.00026 0.00016 0.00001 -0.00020 -0.00008 0.00036 0.00023 0.00018 0.00021 0.00008 0.00003 -0.00014 -0.00017 -0.00000 -0.00004 -0.00017 -0.00009 0.00006 0.00000 -0.00017 -0.00016 -0.00009 -0.00008 -0.00003 -0.00012 -0.00013 0.00017 0.00008 0.00006 0.00015 -0.00002 0.00009 -0.00012 -0.00023 1.82025 1.82009 3.31994 1.87416 3.13728 1.81808 3.56009 1.84186 1.82125 1.85102 3.56363 1.89323 2.14789 3.10397 3.50554 2.41645 1.84182 3.13122 1.82140 1.82079 1.81746 3.20295 1.85494 1.87074 3.36947 1.86503 1.82112 1.88208 1.84888 1.85526 2.18121 2.19731 2.76074 2.06704 1.76010 1.72263 1.86904 2.14654 1.85371 1.96363 2.01502 1.88456 2.77076 1.88959 2.22194 1.93499 2.68426 2.11911 2.19588 1.86262 1.88209 1.99590 2.25163 2.09874 1.87083 1.73197 1.88384 2.08165 1.75991 1.86164 2.12149 1.87754 2.78369 1.96503 1.87626 1.84454 3.15238 2.83862 3.05914 3.13282 2.88233 2.92103 3.19758 3.04540 3.20708 3.11258 3.07550 3.01489 -3.02967 1.08897 -0.90561 0.47658 -1.68796 2.60065 -2.00657 1.67995 2.07621 -0.52045 2.21421 0.18339 -1.70982 2.71808 0.08909 -0.80686 -2.97939 0.98174 1.19528 -2.77809 -0.62070 0.37413 2.58017 -1.91927 2.57807 -1.49907 0.28467 -2.40547 1.87956 1.68284 -0.31531 0.88657 3.04415 2.86302 0.35000 2.28307 -2.03662 -1.65981 0.30369 1.50750 -2.40532 -0.23982 -0.92182 1.44854 -2.66914 -0.87875 3.09106 1.03470 -0.98722 2.99395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001733 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.367205e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 19 22 22 25 25 2 3 20 9 15 13 7 17 8 11 14 10 12 19 22 25 14 26 16 28 18 21 20 21 23 23 24 26 27 0.9632 0.9632 1.7568 0.9918 1.6602 0.9621 1.8839 0.9747 0.9638 0.9795 1.8859 1.0019 1.1366 1.6426 1.8549 1.2788 0.9746 1.657 0.9638 0.9635 0.9618 1.6949 0.9816 0.99 1.7831 0.9869 0.9637 0.9959 0.9784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 7 6 6 6 8 8 11 4 4 10 7 5 5 14 7 4 4 16 6 6 18 10 10 10 20 20 21 11 11 23 19 12 12 26 1 1 1 6 7 7 7 7 7 7 9 9 9 11 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 3 20 20 17 8 11 14 11 14 14 10 12 12 22 14 26 26 13 16 28 28 18 21 21 20 21 23 21 23 23 23 24 24 22 26 27 27 106.298 124.9761 125.8969 158.181 118.439 100.8418 98.7032 107.0889 122.9864 106.2034 112.5114 115.4545 107.9789 158.7599 108.2639 127.3055 110.868 153.801 121.4205 125.8189 106.7195 107.8349 114.3574 129.0166 120.247 107.1946 99.2286 107.9396 119.2675 100.8386 106.664 121.5482 107.5745 159.4919 112.586 107.5029 105.683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 9 9 1 17 13 9 9 9 1 17 4 10 12 20 21 26 4 10 12 20 21 15 19 25 19 19 25 15 19 25 19 19 1 5 6 15 11 1 1 5 6 15 11 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.6218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.6439 175.2754 179.4928 165.1399 167.3599 183.2065 174.4919 183.7516 178.3388 176.2085 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 2 2 2 3 3 3 10 10 12 12 17 17 17 7 7 6 8 14 6 8 11 4 4 4 12 12 12 4 4 10 10 7 7 5 26 5 5 14 14 6 6 6 18 18 18 10 20 21 11 1 1 1 1 1 1 9 9 9 9 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 22 19 19 19 19 19 19 15 15 15 15 7 7 7 17 17 11 11 11 14 14 14 19 19 19 19 19 19 25 25 25 25 22 22 14 14 25 25 25 25 19 19 19 19 19 19 23 23 23 23 10 21 23 10 21 23 16 28 16 28 8 11 14 18 21 22 22 22 13 13 13 20 21 23 20 21 23 26 27 26 27 23 24 7 7 12 27 12 27 10 20 23 10 20 23 22 22 22 19 -173.5212 62.4534 -51.8359 27.3663 -96.6591 149.0516 -114.9564 96.2491 118.9625 -29.8319 126.8815 10.5236 -97.9427 155.7266 5.0814 -46.239 -170.7213 56.2406 68.484 -159.1615 -35.5586 21.4153 147.8196 -109.9767 147.7004 -85.8952 16.3085 -137.8156 107.7009 96.4199 -18.0636 50.8066 174.4224 164.0352 20.0534 130.8201 -116.6808 -95.0946 17.4045 86.3749 -137.8083 -13.7332 -52.826 82.9908 -152.9341 -50.3573 177.1054 59.2786 -56.5565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0243082171 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 0 143.9946 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3.435307 1.883946 0.000000 6.946737 7.091109 7.803559 6.798641 3.979164 2.491471 0.963762 0.000000 4.784867 5.643043 5.085758 0.991762 4.981619 4.352364 4.904073 5.853573 0.000000 3.835290 4.669108 4.209087 1.657749 5.348466 3.851628 4.587928 5.499706 1.001852 0.000000 5.845346 6.104657 6.696598 5.437775 3.833895 2.280997 0.979526 1.563050 4.544863 4.171855 0.000000 5.435498 6.211375 5.877661 1.801208 4.120133 4.191936 4.305838 5.242750 1.136580 1.731609 3.911567 0.000000 7.609248 8.161819 8.237799 4.985379 0.962089 3.512862 2.793728 3.504392 4.144452 4.433580 3.100786 3.309752 0.000000 7.337207 7.792860 8.036322 5.401426 1.569489 2.860241 1.885870 2.542521 4.487069 4.565427 2.355192 3.708101 0.974650 0.000000 5.726113 6.664927 5.660811 1.660152 7.200970 6.957093 7.489192 8.423344 2.650996 3.178863 7.018398 3.321148 6.493145 6.987157 0.000000 6.320378 7.276242 6.149090 2.313750 7.633703 7.500011 8.142846 9.093284 3.245526 3.826073 7.749423 3.981315 6.975252 7.528663 0.963843 0.000000 4.603264 4.940954 5.233817 5.012129 4.975536 0.974660 2.812214 3.430131 4.095318 3.481853 3.034860 4.195156 4.142631 3.639137 6.587896 7.081386 0.000000 5.180635 5.540591 5.695825 5.370941 5.117111 1.564970 3.406888 3.979116 4.473528 3.969596 3.809812 4.660027 4.369554 3.942364 6.911518 7.291699 0.961757 0.000000 2.738158 3.383777 3.396011 3.249688 5.840994 3.116223 4.019576 4.789004 2.613391 1.642592 3.534693 2.980467 4.878936 4.670706 4.619570 5.303641 2.662643 3.390974 0.000000 1.756823 2.440155 2.449147 3.741432 6.817852 3.800712 4.814557 5.502153 3.297924 2.299132 4.307649 3.820560 5.855928 5.617250 4.875490 5.538375 3.216806 3.894737 0.981591 0.000000 3.198687 3.722112 3.847022 3.803620 5.518847 2.277149 3.526377 4.273836 3.018458 2.153954 3.259015 3.329022 4.573124 4.263649 5.278712 5.871468 1.694933 2.418726 0.989952 1.594409 0.000000 4.865764 5.216470 5.699827 4.422848 4.783037 3.396493 2.790586 3.387068 3.733906 3.295365 1.854943 3.152615 3.951154 3.583570 5.819844 6.667537 3.737636 4.632615 2.729499 3.406417 3.015744 0.000000 3.915298 4.323363 4.735171 3.934538 5.226574 3.168610 3.147072 3.820615 3.256857 2.610959 2.337688 2.973821 4.315743 3.985941 5.332692 6.159875 3.252318 4.159310 1.783128 2.419602 2.196230 0.986931 0.000000 5.024671 5.265144 5.888404 5.035848 5.562486 4.200993 3.476706 3.889655 4.465478 3.999278 2.498025 3.905753 4.788493 4.399374 6.284803 7.183796 4.530458 5.459628 3.325746 3.809392 3.727600 0.963697 1.573883 0.000000 6.245014 6.919352 6.809052 3.002377 3.355614 4.270369 3.818511 4.680784 2.412018 2.838288 3.392043 1.278769 2.634136 3.048603 4.361719 5.050345 4.553415 5.089261 3.683082 4.583786 3.949696 2.787738 3.027796 3.491783 0.000000 6.786158 7.426233 7.374482 3.662023 2.367195 3.930506 3.358092 4.206532 2.943477 3.361225 3.169918 1.898805 1.656998 2.201399 5.092577 5.680963 4.347511 4.776651 4.095584 5.057175 4.127514 3.146167 3.465985 3.939224 0.995949 0.000000 5.846273 6.427029 6.508715 3.452596 3.715222 4.001547 3.364620 4.160621 2.826266 2.934794 2.740155 1.828946 2.944701 3.061806 4.825944 5.610748 4.346118 5.029059 3.355176 4.220751 3.673678 1.875997 2.288261 2.527630 0.978381 1.573514 0.000000 6.198469 7.103035 6.150818 2.357273 7.631910 7.610539 7.970969 8.882547 3.320340 3.835290 7.422418 3.776490 6.958276 7.468004 0.963525 1.546517 7.304264 7.699057 5.191928 5.424551 5.936416 6.077944 5.678063 6.427515 4.634220 5.449609 5.047372 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9715,3.0163,.2367;2.8592,3.9221,.5443;3.8294,2.9835,-.1999;2.0539,-1.8439,-.4126;-3.6854,-2.2864,-.7762;-1.9196,1.6122,-1.1773;-3.0568,.9547,.1732;-3.8039,1.4977,.4487;1.2043,-1.3567,-.5687;1.2953,-.3699,-.4216;-2.4374,.9116,.9308;.3139,-1.721,.0366;-2.9242,-1.7122,-.6483;-3.2484,-.8144,-.4512;3.4855,-2.6667,-.2407;3.9003,-3.1147,-.9866;-1.0869,1.8738,-1.611;-1.2232,1.8287,-2.562;.9503,1.1898,-.0388;1.672,1.85,.0431;.3083,1.522,-.7152;-.8844,.5421,1.8755;-.137,.9104,1.3466;-.7672,.833,2.7867;-.7101,-2.002,.7491;-1.5486,-2.0453,.2134;-.8385,-1.2674,1.3824;3.7829,-3.1206,.5555; 0.7004021 0.5267287 0.3633101 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 3.14D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 9.33190611e-01 2.55757507e-01 7.29821340e-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 28 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 1 0.000946106 0.003155896 -0.000272708 -0.001048064 -0.002282602 -0.003306510 -0.000049966 -0.002668677 0.003199876 -0.001159592 0.000087327 0.000981892 -0.000368089 0.002792979 0.002551241 -0.002474864 0.002628388 -0.000673765 0.002915070 -0.001192965 0.003644905 -0.003222607 0.000989922 -0.000569217 0.001364745 -0.000689227 0.000231699 0.001325433 0.000705939 -0.000086959 0.000473977 -0.000002409 -0.003203408 0.000618971 -0.001305063 0.000156300 0.002112746 -0.001908235 -0.000334535 -0.003810885 -0.000379976 -0.000800883 -0.002305402 0.000037751 0.000705617 0.002595006 -0.002675355 0.000745675 0.000671469 -0.001686226 -0.001036225 0.000820336 0.001414970 0.003429669 -0.001053139 -0.000097746 -0.000705987 -0.000077087 0.000113063 -0.000062375 -0.000211093 -0.001028759 -0.000315908 0.000871588 0.003317183 0.003553823 0.001276453 -0.003206524 -0.000004574 -0.000583530 -0.000040478 -0.003472853 0.000056729 0.001048695 0.000455130 0.000357441 0.000539373 -0.000363112 -0.002071095 -0.000041419 -0.002243768 0.002029341 0.002374176 -0.002203041 0.003810885 0.001785747 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.657394563446 -688.657394892475 -0.000000329029 -688.657394893667 -0.000000001192 -688.657394896027 -0.000000002360 -688.657394896097 -0.000000000070 -688.657394896 5 6.864511139446e+02 -2.790716772149e+03 8.285255534045e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT22516.600S Tue Aug 1 12:40:29 2023 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 28 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 H -0.602381 0.303343 0.300596 0.495723 0.328922 0.342672 -0.719274 0.346239 -0.674077 0.450584 0.372879 0.477932 -0.687921 0.368643 -0.594547 0.310642 -0.583012 0.277808 -0.943735 0.531424 0.475071 -0.685555 0.348856 0.334968 -0.606373 0.417708 0.306877 0.305992 1.00000 -19.28859 -19.28047 -19.27409 -19.26850 -19.26797 -19.26788 -19.25519 -19.24986 -19.24657 -1.19706 -1.17000 -1.16563 -1.15968 -1.15587 -1.15447 -1.14182 -1.13486 -1.12795 -0.71488 -0.69658 -0.69228 -0.68939 -0.68220 -0.67753 -0.67707 -0.67178 -0.66447 -0.65976 -0.58475 -0.56124 -0.55994 -0.54362 -0.53814 -0.52451 -0.51419 -0.50824 -0.49135 -0.47478 -0.47273 -0.46725 -0.46401 -0.46186 -0.45819 -0.44471 -0.44173 -0.12466 -0.10455 -0.09791 -0.07989 -0.06589 -0.06154 -0.03805 -0.02393 -0.02164 -0.01720 -0.01068 -0.00505 -0.00076 0.01438 0.01688 0.01810 0.02804 0.03181 0.04178 0.04780 0.05418 0.06176 0.06275 0.06667 0.07006 0.08336 0.08525 0.09522 0.09761 0.10626 0.11268 0.11554 0.12193 0.12483 0.12972 0.13501 0.14206 0.14801 0.15027 0.15474 0.15888 0.16142 0.17624 0.18558 0.19976 0.20117 0.21137 0.23024 0.24391 0.25491 0.28084 0.30116 0.32224 0.33155 0.35729 0.35953 0.36573 0.37311 0.38617 0.39821 0.40681 0.41263 0.42254 0.43366 0.43724 0.46031 0.47271 0.47357 0.48806 0.50073 0.51299 0.54047 0.54718 0.56533 0.77491 0.78265 0.78824 0.80660 0.82199 0.82490 0.83739 0.84647 0.85072 0.86766 0.86920 0.87715 0.88528 0.89552 0.90272 0.90872 0.91076 0.92071 0.92644 0.94290 0.94706 0.95996 0.96709 0.97044 1.00676 1.03444 1.04856 1.07758 1.10315 1.11788 1.12384 1.12919 1.14143 1.15081 1.15318 1.16618 1.17426 1.20064 1.20506 1.21747 1.23271 1.24273 1.26085 1.26885 1.29736 1.30143 1.30647 1.33236 1.33756 1.35109 1.35562 1.38638 1.39702 1.41846 1.42716 1.43757 1.44701 1.45269 1.48595 1.49805 1.51288 1.53247 1.53860 1.56741 1.57435 1.59665 1.63276 1.66037 1.69207 1.70614 1.73840 1.77332 1.82516 1.83637 1.84767 1.89253 1.89991 1.90833 1.91502 1.94825 1.95487 1.96537 2.05300 2.11283 2.12823 2.14587 2.15166 2.15738 2.18861 2.20596 2.21523 2.23855 2.24302 2.25710 2.28988 2.34308 2.34800 2.39476 2.40208 2.42939 2.44187 2.49904 2.50937 2.52782 2.58030 2.60132 2.61959 2.63534 2.64682 2.69121 2.71050 2.73925 2.94098 2.94610 2.95418 2.96698 2.97525 2.98421 2.99202 3.00149 3.00652 3.01341 3.01652 3.02223 3.03817 3.05913 3.08544 3.10563 3.14651 3.15384 3.16859 3.17145 3.17571 3.18453 3.19646 3.20446 3.23645 3.25495 3.48027 3.54351 3.55874 3.56550 3.57450 3.59749 3.59954 3.60798 3.62515 3.71401 3.72667 3.73093 3.73708 3.76497 3.77430 3.78245 3.79767 3.80415 3.84960 4.79638 4.80495 4.83951 4.84408 4.86017 4.87914 4.90123 4.93432 4.96413 5.20034 5.22976 5.24081 5.25089 5.26113 5.31886 5.33510 5.35621 5.47427 5.48637 5.50727 5.51716 5.53162 5.55060 5.55797 5.57790 5.61499 5.80202 49.70688 49.72902 49.74764 49.76227 49.77362 49.77894 49.78479 49.79747 49.83234 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 28 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 H -0.619724 0.303642 0.305290 0.521366 0.325440 0.370214 -0.661536 0.318624 -0.711292 0.427740 0.347008 0.518960 -0.665883 0.361992 -0.616339 0.310489 -0.670514 0.308964 -0.909277 0.529718 0.452793 -0.694593 0.356291 0.338869 -0.633800 0.435107 0.338365 0.312087 1.00000 9.99952097e-01 4.07041673e-01 4.46128392e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5416 1.0346 1.1339 2.9692 3.0275 -21.6578 -44.5398 -4.6763 -2.1960 3.8982 24.0842 -0.6011 -23.4831 -4.6763 -2.1960 3.8982 36.3107 13.8861 7.3438 102.3958 -24.7644 -15.8148 -6.0199 15.5516 0.1409 -2.7329 -796.3132 -824.0076 -224.8441 -75.0265 -44.4267 46.2360 83.7621 -2.4588 -8.0216 91.3588 -310.8621 -236.6302 44.2998 10.1995 -56.8820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6573949 8.51E-9 4.832E-6 12.0765842,3.889725,-15.9663092,-8.6554722,-3.079097,6.6052256 C01 [X(H19O9)] 0.3242194 -0.8848731 -0.6902891 -0.000001465 0.000003053 0.000000669 0.000001548 -0.000000630 0.000000289 -0.000000813 0.000000801 -0.000000610 -0.000005837 0.000000001 -0.000000774 0.000001139 -0.000002699 0.000000200 -0.000002607 0.000008195 0.000005173 0.000015169 0.000004393 0.000001398 -0.000001859 -0.000001129 -0.000006607 0.000004439 -0.000001032 0.000005036 -0.000002220 -0.000008660 -0.000000358 -0.000011072 0.000001467 0.000000417 -0.000003054 0.000006378 -0.000001862 -0.000000577 0.000003167 -0.000001931 -0.000005077 -0.000002531 0.000003122 0.000012654 -0.000003631 -0.000003489 -0.000004586 0.000000524 0.000002326 -0.000001219 -0.000004555 -0.000002849 0.000003570 -0.000002707 -0.000002223 0.000003401 0.000013034 -0.000008134 -0.000000299 -0.000005971 0.000002790 0.000001646 -0.000006150 0.000003694 0.000005459 -0.000014003 -0.000002643 -0.000003245 0.000012183 0.000002618 0.000000976 0.000000598 0.000002022 -0.000001458 -0.000000849 -0.000006305 -0.000003201 0.000001590 0.000003498 0.000003711 -0.000001544 0.000003457 -0.000005126 0.000000707 0.000001077 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1582,-4.0925,-1.0714;-.929,-4.5878,-1.3687;.5171,-4.7454,-.8585;2.7876,-.1927,-.0721;-.7596,3.9939,1.7051;-2.2799,-.0236,1.5434;-2.7909,1.483,.5343;-3.7308,1.6716,.435;1.8829,.0209,.2737;1.2174,-.7024,.0794;-2.4519,1.2356,-.3508;1.4438,1.0067,-.083;-.6696,3.094,1.3768;-1.5625,2.7284,1.239;4.3271,-.569,-.5663;5.0434,-.6876,.0676;-1.8327,-.8644,1.7509;-1.7496,-.9256,2.7072;-.1909,-1.4797,-.253;-.1825,-2.4215,-.5295;-.7643,-1.4028,.5504;-1.2704,.6106,-1.637;-.9433,-.2647,-1.3194;-1.5363,.5054,-2.5573;.8376,2.0473,-.513;.3772,2.5494,.2136;.1289,1.7466,-1.1168;4.7341,-.3003,-1.3973; Gaussian 16 GINC-CIBELES2-188 LAMSABHI Optimization basicity/ CONF143 gas EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1582,-4.0925,-1.0714;-.929,-4.5878,-1.3687;.5171,-4.7454,-.8585;2.7876,-.1927,-.0721;-.7596,3.9939,1.7051;-2.2799,-.0236,1.5434;-2.7909,1.483,.5343;-3.7308,1.6716,.435;1.8829,.0209,.2737;1.2174,-.7024,.0794;-2.4519,1.2356,-.3508;1.4438,1.0067,-.083;-.6696,3.094,1.3768;-1.5625,2.7284,1.239;4.3271,-.569,-.5663;5.0434,-.6876,.0676;-1.8327,-.8644,1.7509;-1.7496,-.9256,2.7072;-.1909,-1.4797,-.253;-.1825,-2.4215,-.5295;-.7643,-1.4028,.5504;-1.2704,.6106,-1.637;-.9433,-.2647,-1.3194;-1.5363,.5054,-2.5573;.8376,2.0473,-.513;.3772,2.5494,.2136;.1289,1.7466,-1.1168;4.7341,-.3003,-1.3973; Optimization basicity/ CONF143 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 28 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 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 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 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 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/basicity/gas/CONF143/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 19 22 22 25 25 2 3 20 9 15 13 7 17 8 11 14 10 12 19 22 25 14 26 16 28 18 21 20 21 23 23 24 26 27 0.9632 0.9632 1.7568 0.9918 1.6602 0.9621 1.8839 0.9747 0.9638 0.9795 1.8859 1.0019 1.1366 1.6426 1.8549 1.2788 0.9746 1.657 0.9638 0.9635 0.9618 1.6949 0.9816 0.99 1.7831 0.9869 0.9637 0.9959 0.9784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 7 6 6 6 8 8 11 4 4 10 7 5 5 14 7 4 4 16 6 6 18 10 10 10 20 20 21 11 11 23 19 12 12 26 1 1 1 6 7 7 7 7 7 7 9 9 9 11 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 3 20 20 17 8 11 14 11 14 14 10 12 12 22 14 26 26 13 16 28 28 18 21 21 20 21 23 21 23 23 23 24 24 22 26 27 27 106.298 124.9761 125.8969 158.181 118.439 100.8418 98.7032 107.0889 122.9864 106.2034 112.5114 115.4545 107.9789 158.7599 108.2639 127.3055 110.868 153.801 121.4205 125.8189 106.7195 107.8349 114.3574 129.0166 120.247 107.1946 99.2286 107.9396 119.2675 100.8386 106.664 121.5482 107.5745 159.4919 112.586 107.5029 105.683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 9 9 1 17 13 9 9 9 1 17 13 4 10 12 20 21 26 4 10 12 20 21 26 15 19 25 19 19 25 15 19 25 19 19 25 1 5 6 15 11 1 1 5 6 15 11 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.6218 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.6439 175.2754 179.4928 165.1399 167.3599 183.2065 174.4919 183.7516 178.3388 176.2085 172.7371 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 2 2 2 3 3 3 10 10 12 12 17 17 17 7 7 6 8 14 6 8 11 4 4 4 12 12 12 4 4 10 10 7 7 5 26 5 5 14 14 6 6 6 18 18 18 10 20 21 11 24 1 1 1 1 1 1 9 9 9 9 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 22 22 19 19 19 19 19 19 15 15 15 15 7 7 7 17 17 11 11 11 14 14 14 19 19 19 19 19 19 25 25 25 25 22 22 14 14 25 25 25 25 19 19 19 19 19 19 23 23 23 23 23 10 21 23 10 21 23 16 28 16 28 8 11 14 18 21 22 22 22 13 13 13 20 21 23 20 21 23 26 27 26 27 23 24 7 7 12 27 12 27 10 20 23 10 20 23 22 22 22 19 19 -173.5212 62.4534 -51.8359 27.3663 -96.6591 149.0516 -114.9564 96.2491 118.9625 -29.8319 126.8815 10.5236 -97.9427 155.7266 5.0814 -46.239 -170.7213 56.2406 68.484 -159.1615 -35.5586 21.4153 147.8196 -109.9767 147.7004 -85.8952 16.3085 -137.8156 107.7009 96.4199 -18.0636 50.8066 174.4224 164.0352 20.0534 130.8201 -116.6808 -95.0946 17.4045 86.3749 -137.8083 -13.7332 -52.826 82.9908 -152.9341 -50.3573 177.1054 59.2786 -56.5565 171.5538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00033 0.00044 0.00048 0.00065 0.00079 0.00090 0.00111 0.00128 0.00168 0.00214 0.00291 0.00301 0.00393 0.00480 0.00545 0.00650 0.00705 0.00784 0.00869 0.00917 0.01022 0.01107 0.01226 0.01248 0.01270 0.01339 0.01405 0.01497 0.01540 0.01594 0.01669 0.01765 0.01821 0.01874 0.01882 0.01996 0.02075 0.02119 0.02277 0.02396 0.02644 0.02867 0.03017 0.03260 0.03908 0.04927 0.05310 0.05800 0.06109 0.06501 0.07240 0.07473 0.07890 0.08285 0.10129 0.10238 0.10246 0.16755 0.25477 0.40571 0.41674 0.42232 0.43298 0.44303 0.45911 0.46551 0.47296 0.48074 0.49430 0.53323 0.53455 0.53462 0.53505 0.53805 0.53974 0.54057 0.54160 Angle between quadratic step and forces= 82.62 degrees. 1 2 3 0.00085037 0.00000150 0.00000000 0.00000147 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 1.82026 1.82009 3.31992 1.87416 3.13723 1.81808 3.56014 1.84184 1.82125 1.85104 3.56378 1.89323 2.14783 3.10405 3.50533 2.41652 1.84182 3.13127 1.82140 1.82080 1.81746 3.20296 1.85494 1.87074 3.36962 1.86503 1.82112 1.88207 1.84887 1.85525 2.18124 2.19732 2.76078 2.06715 1.76002 1.72270 1.86905 2.14652 1.85360 1.96370 2.01506 1.88459 2.77088 1.88956 2.22190 1.93501 2.68433 2.11919 2.19595 1.86261 1.88207 1.99591 2.25177 2.09871 1.87090 1.73187 1.88390 2.08161 1.75997 1.86164 2.12142 1.87753 2.78366 1.96500 1.87628 1.84452 3.15245 2.83867 3.05913 3.13274 2.88224 2.92098 3.19756 3.04546 3.20707 3.11260 3.07542 3.01483 -3.02852 1.09002 -0.90471 0.47763 -1.68702 2.60144 -2.00637 1.67986 2.07629 -0.52067 2.21450 0.18367 -1.70942 2.71794 0.08869 -0.80702 -2.97965 0.98158 1.19527 -2.77789 -0.62061 0.37377 2.57994 -1.91945 2.57786 -1.49915 0.28464 -2.40534 1.87973 1.68285 -0.31527 0.88674 3.04425 2.86296 0.35000 2.28324 -2.03646 -1.65971 0.30377 1.50753 -2.40521 -0.23969 -0.92199 1.44846 -2.66920 -0.87890 3.09107 1.03461 -0.98710 2.99418 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 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 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0.00022 -0.00010 0.00020 0.00003 -0.00022 0.00001 -0.00011 -0.00002 0.00009 -0.00380 -0.00364 -0.00359 -0.00436 -0.00420 -0.00415 0.00023 0.00111 0.00033 0.00121 -0.00100 -0.00094 -0.00124 0.00041 0.00102 -0.00037 -0.00030 -0.00070 -0.00002 -0.00044 -0.00007 0.00015 0.00003 0.00012 0.00009 -0.00003 0.00006 -0.00020 -0.00019 -0.00002 -0.00001 0.00060 0.00062 0.00026 0.00020 -0.00069 -0.00073 -0.00053 -0.00057 0.00005 0.00003 -0.00004 0.00054 0.00052 0.00046 0.00042 0.00025 0.00028 -0.00057 -0.00065 1.82026 1.82009 3.31980 1.87409 3.13779 1.81808 3.56073 1.84183 1.82125 1.85102 3.56331 1.89312 2.14873 3.10469 3.50561 2.41533 1.84184 3.13074 1.82140 1.82079 1.81746 3.20312 1.85495 1.87072 3.36888 1.86506 1.82112 1.88216 1.84893 1.85526 2.18127 2.19744 2.76041 2.06708 1.76013 1.72226 1.86897 2.14667 1.85397 1.96349 2.01521 1.88458 2.77061 1.88962 2.22189 1.93503 2.68409 2.11896 2.19578 1.86261 1.88208 1.99609 2.25129 2.09881 1.87072 1.73195 1.88383 2.08155 1.76008 1.86153 2.12152 1.87756 2.78394 1.96497 1.87617 1.84458 3.15228 2.83835 3.05916 3.13296 2.88214 2.92118 3.19759 3.04523 3.20708 3.11249 3.07540 3.01492 -3.03232 1.08638 -0.90829 0.47327 -1.69122 2.59729 -2.00613 1.68098 2.07662 -0.51945 2.21350 0.18273 -1.71066 2.71835 0.08971 -0.80739 -2.97995 0.98088 1.19525 -2.77833 -0.62069 0.37392 2.57997 -1.91934 2.57795 -1.49918 0.28470 -2.40554 1.87955 1.68282 -0.31528 0.88734 3.04487 2.86322 0.35019 2.28255 -2.03719 -1.66025 0.30319 1.50758 -2.40518 -0.23973 -0.92145 1.44898 -2.66875 -0.87848 3.09132 1.03489 -0.98767 2.99353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.005719 0.000850 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.025607e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 587.1057698276 28 28 28 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) -0.0230599234 0.000000 0.963239 0.000000 0.963150 1.541492 0.000000 4.988427 5.900061 5.147910 0.000000 8.570843 9.117124 9.196569 5.767865 0.000000 5.281495 5.580075 5.990602 5.321429 4.298540 0.000000 6.371411 6.628921 7.188553 5.856165 3.435307 1.883946 0.000000 6.946737 7.091109 7.803559 6.798641 3.979164 2.491471 0.963762 0.000000 4.784867 5.643043 5.085758 0.991762 4.981619 4.352364 4.904073 5.853573 0.000000 3.835290 4.669108 4.209087 1.657749 5.348466 3.851628 4.587928 5.499706 1.001852 0.000000 5.845346 6.104657 6.696598 5.437775 3.833895 2.280997 0.979526 1.563050 4.544863 4.171855 0.000000 5.435498 6.211375 5.877661 1.801208 4.120133 4.191936 4.305838 5.242750 1.136580 1.731609 3.911567 0.000000 7.609248 8.161819 8.237799 4.985379 0.962089 3.512862 2.793728 3.504392 4.144452 4.433580 3.100786 3.309752 0.000000 7.337207 7.792860 8.036322 5.401426 1.569489 2.860241 1.885870 2.542521 4.487069 4.565427 2.355192 3.708101 0.974650 0.000000 5.726113 6.664927 5.660811 1.660152 7.200970 6.957093 7.489192 8.423344 2.650996 3.178863 7.018398 3.321148 6.493145 6.987157 0.000000 6.320378 7.276242 6.149090 2.313750 7.633703 7.500011 8.142846 9.093284 3.245526 3.826073 7.749423 3.981315 6.975252 7.528663 0.963843 0.000000 4.603264 4.940954 5.233817 5.012129 4.975536 0.974660 2.812214 3.430131 4.095318 3.481853 3.034860 4.195156 4.142631 3.639137 6.587896 7.081386 0.000000 5.180635 5.540591 5.695825 5.370941 5.117111 1.564970 3.406888 3.979116 4.473528 3.969596 3.809812 4.660027 4.369554 3.942364 6.911518 7.291699 0.961757 0.000000 2.738158 3.383777 3.396011 3.249688 5.840994 3.116223 4.019576 4.789004 2.613391 1.642592 3.534693 2.980467 4.878936 4.670706 4.619570 5.303641 2.662643 3.390974 0.000000 1.756823 2.440155 2.449147 3.741432 6.817852 3.800712 4.814557 5.502153 3.297924 2.299132 4.307649 3.820560 5.855928 5.617250 4.875490 5.538375 3.216806 3.894737 0.981591 0.000000 3.198687 3.722112 3.847022 3.803620 5.518847 2.277149 3.526377 4.273836 3.018458 2.153954 3.259015 3.329022 4.573124 4.263649 5.278712 5.871468 1.694933 2.418726 0.989952 1.594409 0.000000 4.865764 5.216470 5.699827 4.422848 4.783037 3.396493 2.790586 3.387068 3.733906 3.295365 1.854943 3.152615 3.951154 3.583570 5.819844 6.667537 3.737636 4.632615 2.729499 3.406417 3.015744 0.000000 3.915298 4.323363 4.735171 3.934538 5.226574 3.168610 3.147072 3.820615 3.256857 2.610959 2.337688 2.973821 4.315743 3.985941 5.332692 6.159875 3.252318 4.159310 1.783128 2.419602 2.196230 0.986931 0.000000 5.024671 5.265144 5.888404 5.035848 5.562486 4.200993 3.476706 3.889655 4.465478 3.999278 2.498025 3.905753 4.788493 4.399374 6.284803 7.183796 4.530458 5.459628 3.325746 3.809392 3.727600 0.963697 1.573883 0.000000 6.245014 6.919352 6.809052 3.002377 3.355614 4.270369 3.818511 4.680784 2.412018 2.838288 3.392043 1.278769 2.634136 3.048603 4.361719 5.050345 4.553415 5.089261 3.683082 4.583786 3.949696 2.787738 3.027796 3.491783 0.000000 6.786158 7.426233 7.374482 3.662023 2.367195 3.930506 3.358092 4.206532 2.943477 3.361225 3.169918 1.898805 1.656998 2.201399 5.092577 5.680963 4.347511 4.776651 4.095584 5.057175 4.127514 3.146167 3.465985 3.939224 0.995949 0.000000 5.846273 6.427029 6.508715 3.452596 3.715222 4.001547 3.364620 4.160621 2.826266 2.934794 2.740155 1.828946 2.944701 3.061806 4.825944 5.610748 4.346118 5.029059 3.355176 4.220751 3.673678 1.875997 2.288261 2.527630 0.978381 1.573514 0.000000 6.198469 7.103035 6.150818 2.357273 7.631910 7.610539 7.970969 8.882547 3.320340 3.835290 7.422418 3.776490 6.958276 7.468004 0.963525 1.546517 7.304264 7.699057 5.191928 5.424551 5.936416 6.077944 5.678063 6.427515 4.634220 5.449609 5.047372 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9715,3.0163,.2367;2.8592,3.9221,.5443;3.8294,2.9835,-.1999;2.0539,-1.8439,-.4126;-3.6854,-2.2864,-.7762;-1.9196,1.6122,-1.1773;-3.0568,.9547,.1732;-3.8039,1.4977,.4487;1.2043,-1.3567,-.5687;1.2953,-.3699,-.4216;-2.4374,.9116,.9308;.3139,-1.721,.0366;-2.9242,-1.7122,-.6483;-3.2484,-.8144,-.4512;3.4855,-2.6667,-.2407;3.9003,-3.1147,-.9866;-1.0869,1.8738,-1.611;-1.2232,1.8287,-2.562;.9503,1.1898,-.0388;1.672,1.85,.0431;.3083,1.522,-.7152;-.8844,.5421,1.8755;-.137,.9104,1.3466;-.7672,.833,2.7867;-.7101,-2.002,.7491;-1.5486,-2.0453,.2134;-.8385,-1.2674,1.3824;3.7829,-3.1206,.5555; 0.7004021 0.5267287 0.3633101 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= 312 RedAO= T EigKep= 3.14D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657394896117 -688.657394896 1 6.864511061389e+02 -2.790716779370e+03 8.285255684309e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8569 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818878. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.65D+01 1.27D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.39D+00 1.62D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.09D-02 1.04D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.67D-05 4.82D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.61D-08 2.26D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.86D-11 5.25D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.75D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.704 -0.125 74.966 -0.303 0.575 68.881 92.102 -0.532 84.960 -1.027 1.678 84.713 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3534.300S Tue Aug 1 12:47:52 2023 -19.28859 -19.28047 -19.27409 -19.26850 -19.26797 -19.26788 -19.25519 -19.24986 -19.24657 -1.19706 -1.17000 -1.16563 -1.15968 -1.15587 -1.15447 -1.14182 -1.13486 -1.12795 -0.71488 -0.69658 -0.69228 -0.68939 -0.68220 -0.67753 -0.67707 -0.67178 -0.66447 -0.65976 -0.58475 -0.56124 -0.55994 -0.54362 -0.53814 -0.52451 -0.51419 -0.50824 -0.49135 -0.47478 -0.47273 -0.46725 -0.46401 -0.46186 -0.45819 -0.44472 -0.44173 -0.12466 -0.10455 -0.09791 -0.07989 -0.06589 -0.06154 -0.03805 -0.02393 -0.02164 -0.01720 -0.01068 -0.00505 -0.00076 0.01438 0.01688 0.01810 0.02804 0.03181 0.04178 0.04780 0.05418 0.06176 0.06275 0.06667 0.07006 0.08336 0.08525 0.09522 0.09761 0.10626 0.11268 0.11554 0.12193 0.12483 0.12972 0.13501 0.14206 0.14801 0.15027 0.15474 0.15888 0.16142 0.17625 0.18558 0.19976 0.20117 0.21137 0.23024 0.24391 0.25491 0.28084 0.30116 0.32224 0.33155 0.35729 0.35953 0.36573 0.37311 0.38617 0.39821 0.40681 0.41263 0.42254 0.43366 0.43724 0.46031 0.47271 0.47357 0.48806 0.50073 0.51299 0.54047 0.54718 0.56533 0.77491 0.78265 0.78824 0.80660 0.82199 0.82490 0.83739 0.84647 0.85072 0.86766 0.86920 0.87715 0.88528 0.89552 0.90272 0.90872 0.91076 0.92071 0.92644 0.94290 0.94706 0.95996 0.96709 0.97044 1.00676 1.03444 1.04856 1.07758 1.10315 1.11788 1.12384 1.12919 1.14143 1.15081 1.15318 1.16618 1.17426 1.20064 1.20506 1.21747 1.23271 1.24273 1.26085 1.26885 1.29736 1.30143 1.30647 1.33236 1.33756 1.35109 1.35562 1.38638 1.39702 1.41846 1.42716 1.43757 1.44701 1.45269 1.48595 1.49805 1.51288 1.53247 1.53860 1.56741 1.57435 1.59665 1.63276 1.66037 1.69207 1.70614 1.73840 1.77332 1.82516 1.83637 1.84767 1.89253 1.89991 1.90833 1.91502 1.94825 1.95487 1.96537 2.05300 2.11283 2.12823 2.14587 2.15166 2.15738 2.18861 2.20596 2.21523 2.23855 2.24302 2.25710 2.28988 2.34308 2.34800 2.39476 2.40208 2.42939 2.44187 2.49904 2.50937 2.52782 2.58030 2.60132 2.61959 2.63534 2.64682 2.69121 2.71050 2.73925 2.94098 2.94610 2.95418 2.96698 2.97525 2.98421 2.99202 3.00149 3.00652 3.01341 3.01652 3.02223 3.03817 3.05913 3.08544 3.10563 3.14651 3.15384 3.16859 3.17145 3.17571 3.18453 3.19646 3.20446 3.23645 3.25495 3.48027 3.54351 3.55874 3.56550 3.57450 3.59749 3.59954 3.60798 3.62515 3.71401 3.72667 3.73093 3.73708 3.76497 3.77430 3.78245 3.79767 3.80415 3.84960 4.79638 4.80495 4.83951 4.84408 4.86017 4.87914 4.90123 4.93432 4.96413 5.20034 5.22976 5.24081 5.25089 5.26113 5.31886 5.33510 5.35621 5.47427 5.48637 5.50727 5.51716 5.53162 5.55060 5.55797 5.57790 5.61499 5.80202 49.70689 49.72902 49.74764 49.76227 49.77362 49.77894 49.78479 49.79747 49.83234 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 28 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 H -0.619724 0.303642 0.305290 0.521366 0.325440 0.370214 -0.661536 0.318624 -0.711291 0.427740 0.347008 0.518960 -0.665884 0.361992 -0.616339 0.310489 -0.670513 0.308963 -0.909276 0.529717 0.452792 -0.694594 0.356291 0.338869 -0.633800 0.435107 0.338365 0.312087 1.00000 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 -0.010792 0.004096 0.756774 0.021548 0.006237 0.008664 0.073233 0.000567 0.139672 1.00000 9.99952890e-01 4.07042396e-01 4.46128643e-01 8.37037023e+01 -1.25210980e-01 7.49655261e+01 -3.03341236e-01 5.74779929e-01 6.88812010e+01 -4.2528 -2.2420 -1.5973 -0.0007 0.0007 0.0009 21.8151 25.4208 39.8353 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 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8099 25.4186 39.8345 42.6255 47.9856 55.9248 62.0051 75.3491 88.1065 97.8988 106.6773 115.1759 125.3000 178.9532 186.2856 189.5895 201.8701 216.6264 219.6661 238.4746 242.1400 256.3425 268.9758 272.4387 287.8339 312.4180 336.7787 338.5359 346.0965 364.9501 427.3541 462.9069 500.2048 518.4922 551.1751 614.8142 652.8085 687.1438 695.3262 720.2394 788.1154 806.6473 842.6140 897.1775 916.3300 936.7488 1001.2348 1036.7967 1216.9832 1490.0038 1624.2111 1634.7676 1635.5660 1641.1788 1647.1080 1654.6097 1674.5343 1677.1674 1759.3943 1801.2058 3110.4513 3244.3460 3308.7084 3320.9388 3418.0185 3516.6611 3528.5039 3590.2154 3612.0477 3647.3936 3809.7299 3814.5925 3857.6430 3861.0017 3884.4170 3888.2365 3904.3206 3909.9920 4.2345 4.0213 3.3946 4.9370 3.8814 3.3506 1.5753 5.1369 4.8684 3.0609 1.2801 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF143 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 587.1057698276 28 28 28 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) -0.0230599234 0.000000 0.963239 0.000000 0.963150 1.541492 0.000000 4.988427 5.900061 5.147910 0.000000 8.570843 9.117124 9.196569 5.767865 0.000000 5.281495 5.580075 5.990602 5.321429 4.298540 0.000000 6.371411 6.628921 7.188553 5.856165 3.435307 1.883946 0.000000 6.946737 7.091109 7.803559 6.798641 3.979164 2.491471 0.963762 0.000000 4.784867 5.643043 5.085758 0.991762 4.981619 4.352364 4.904073 5.853573 0.000000 3.835290 4.669108 4.209087 1.657749 5.348466 3.851628 4.587928 5.499706 1.001852 0.000000 5.845346 6.104657 6.696598 5.437775 3.833895 2.280997 0.979526 1.563050 4.544863 4.171855 0.000000 5.435498 6.211375 5.877661 1.801208 4.120133 4.191936 4.305838 5.242750 1.136580 1.731609 3.911567 0.000000 7.609248 8.161819 8.237799 4.985379 0.962089 3.512862 2.793728 3.504392 4.144452 4.433580 3.100786 3.309752 0.000000 7.337207 7.792860 8.036322 5.401426 1.569489 2.860241 1.885870 2.542521 4.487069 4.565427 2.355192 3.708101 0.974650 0.000000 5.726113 6.664927 5.660811 1.660152 7.200970 6.957093 7.489192 8.423344 2.650996 3.178863 7.018398 3.321148 6.493145 6.987157 0.000000 6.320378 7.276242 6.149090 2.313750 7.633703 7.500011 8.142846 9.093284 3.245526 3.826073 7.749423 3.981315 6.975252 7.528663 0.963843 0.000000 4.603264 4.940954 5.233817 5.012129 4.975536 0.974660 2.812214 3.430131 4.095318 3.481853 3.034860 4.195156 4.142631 3.639137 6.587896 7.081386 0.000000 5.180635 5.540591 5.695825 5.370941 5.117111 1.564970 3.406888 3.979116 4.473528 3.969596 3.809812 4.660027 4.369554 3.942364 6.911518 7.291699 0.961757 0.000000 2.738158 3.383777 3.396011 3.249688 5.840994 3.116223 4.019576 4.789004 2.613391 1.642592 3.534693 2.980467 4.878936 4.670706 4.619570 5.303641 2.662643 3.390974 0.000000 1.756823 2.440155 2.449147 3.741432 6.817852 3.800712 4.814557 5.502153 3.297924 2.299132 4.307649 3.820560 5.855928 5.617250 4.875490 5.538375 3.216806 3.894737 0.981591 0.000000 3.198687 3.722112 3.847022 3.803620 5.518847 2.277149 3.526377 4.273836 3.018458 2.153954 3.259015 3.329022 4.573124 4.263649 5.278712 5.871468 1.694933 2.418726 0.989952 1.594409 0.000000 4.865764 5.216470 5.699827 4.422848 4.783037 3.396493 2.790586 3.387068 3.733906 3.295365 1.854943 3.152615 3.951154 3.583570 5.819844 6.667537 3.737636 4.632615 2.729499 3.406417 3.015744 0.000000 3.915298 4.323363 4.735171 3.934538 5.226574 3.168610 3.147072 3.820615 3.256857 2.610959 2.337688 2.973821 4.315743 3.985941 5.332692 6.159875 3.252318 4.159310 1.783128 2.419602 2.196230 0.986931 0.000000 5.024671 5.265144 5.888404 5.035848 5.562486 4.200993 3.476706 3.889655 4.465478 3.999278 2.498025 3.905753 4.788493 4.399374 6.284803 7.183796 4.530458 5.459628 3.325746 3.809392 3.727600 0.963697 1.573883 0.000000 6.245014 6.919352 6.809052 3.002377 3.355614 4.270369 3.818511 4.680784 2.412018 2.838288 3.392043 1.278769 2.634136 3.048603 4.361719 5.050345 4.553415 5.089261 3.683082 4.583786 3.949696 2.787738 3.027796 3.491783 0.000000 6.786158 7.426233 7.374482 3.662023 2.367195 3.930506 3.358092 4.206532 2.943477 3.361225 3.169918 1.898805 1.656998 2.201399 5.092577 5.680963 4.347511 4.776651 4.095584 5.057175 4.127514 3.146167 3.465985 3.939224 0.995949 0.000000 5.846273 6.427029 6.508715 3.452596 3.715222 4.001547 3.364620 4.160621 2.826266 2.934794 2.740155 1.828946 2.944701 3.061806 4.825944 5.610748 4.346118 5.029059 3.355176 4.220751 3.673678 1.875997 2.288261 2.527630 0.978381 1.573514 0.000000 6.198469 7.103035 6.150818 2.357273 7.631910 7.610539 7.970969 8.882547 3.320340 3.835290 7.422418 3.776490 6.958276 7.468004 0.963525 1.546517 7.304264 7.699057 5.191928 5.424551 5.936416 6.077944 5.678063 6.427515 4.634220 5.449609 5.047372 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9715,3.0163,.2367;2.8592,3.9221,.5443;3.8294,2.9835,-.1999;2.0539,-1.8439,-.4126;-3.6854,-2.2864,-.7762;-1.9196,1.6122,-1.1773;-3.0568,.9547,.1732;-3.8039,1.4977,.4487;1.2043,-1.3567,-.5687;1.2953,-.3699,-.4216;-2.4374,.9116,.9308;.3139,-1.721,.0366;-2.9242,-1.7122,-.6483;-3.2484,-.8144,-.4512;3.4855,-2.6667,-.2407;3.9003,-3.1147,-.9866;-1.0869,1.8738,-1.611;-1.2232,1.8287,-2.562;.9503,1.1898,-.0388;1.672,1.85,.0431;.3083,1.522,-.7152;-.8844,.5421,1.8755;-.137,.9104,1.3466;-.7672,.833,2.7867;-.7101,-2.002,.7491;-1.5486,-2.0453,.2134;-.8385,-1.2674,1.3824;3.7829,-3.1206,.5555; 0.7004021 0.5267287 0.3633101 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= 312 RedAO= T EigKep= 3.14D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657394896113 -688.657394896 1 6.864511163058e+02 -2.790716780248e+03 8.285255591416e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT48S Tue Aug 1 12:47:58 2023 -19.28859 -19.28047 -19.27409 -19.26850 -19.26797 -19.26788 -19.25519 -19.24986 -19.24657 -1.19706 -1.17000 -1.16563 -1.15968 -1.15587 -1.15447 -1.14182 -1.13486 -1.12795 -0.71488 -0.69658 -0.69228 -0.68939 -0.68220 -0.67753 -0.67707 -0.67178 -0.66447 -0.65976 -0.58475 -0.56124 -0.55994 -0.54362 -0.53814 -0.52451 -0.51419 -0.50824 -0.49135 -0.47478 -0.47273 -0.46725 -0.46401 -0.46186 -0.45819 -0.44471 -0.44173 -0.12466 -0.10455 -0.09791 -0.07989 -0.06589 -0.06154 -0.03805 -0.02393 -0.02164 -0.01720 -0.01068 -0.00505 -0.00076 0.01438 0.01688 0.01810 0.02804 0.03181 0.04178 0.04780 0.05418 0.06176 0.06275 0.06667 0.07006 0.08336 0.08525 0.09522 0.09761 0.10626 0.11268 0.11554 0.12193 0.12483 0.12972 0.13501 0.14206 0.14801 0.15027 0.15474 0.15888 0.16142 0.17624 0.18558 0.19976 0.20117 0.21137 0.23024 0.24391 0.25491 0.28084 0.30116 0.32224 0.33155 0.35729 0.35953 0.36573 0.37311 0.38617 0.39821 0.40681 0.41263 0.42254 0.43366 0.43724 0.46031 0.47271 0.47357 0.48806 0.50073 0.51299 0.54047 0.54718 0.56533 0.77491 0.78265 0.78824 0.80660 0.82199 0.82490 0.83739 0.84647 0.85072 0.86766 0.86920 0.87715 0.88528 0.89552 0.90272 0.90872 0.91076 0.92071 0.92644 0.94290 0.94706 0.95996 0.96709 0.97044 1.00676 1.03444 1.04856 1.07758 1.10315 1.11788 1.12384 1.12919 1.14143 1.15081 1.15318 1.16618 1.17426 1.20064 1.20506 1.21747 1.23271 1.24273 1.26085 1.26885 1.29736 1.30143 1.30647 1.33236 1.33756 1.35109 1.35562 1.38638 1.39702 1.41846 1.42716 1.43757 1.44701 1.45269 1.48595 1.49805 1.51288 1.53247 1.53860 1.56741 1.57435 1.59665 1.63276 1.66037 1.69207 1.70614 1.73840 1.77332 1.82516 1.83637 1.84767 1.89253 1.89991 1.90833 1.91502 1.94825 1.95487 1.96537 2.05300 2.11282 2.12823 2.14587 2.15166 2.15738 2.18861 2.20596 2.21523 2.23855 2.24302 2.25710 2.28987 2.34308 2.34800 2.39476 2.40208 2.42939 2.44187 2.49904 2.50937 2.52782 2.58030 2.60132 2.61959 2.63534 2.64682 2.69121 2.71050 2.73925 2.94098 2.94610 2.95418 2.96698 2.97525 2.98421 2.99202 3.00149 3.00652 3.01341 3.01652 3.02223 3.03817 3.05913 3.08544 3.10563 3.14651 3.15384 3.16859 3.17145 3.17571 3.18453 3.19646 3.20446 3.23645 3.25495 3.48027 3.54351 3.55874 3.56550 3.57450 3.59749 3.59954 3.60798 3.62515 3.71401 3.72667 3.73093 3.73708 3.76497 3.77429 3.78245 3.79767 3.80415 3.84960 4.79638 4.80495 4.83951 4.84408 4.86017 4.87914 4.90123 4.93432 4.96413 5.20034 5.22976 5.24081 5.25089 5.26113 5.31886 5.33510 5.35621 5.47427 5.48637 5.50727 5.51716 5.53162 5.55060 5.55797 5.57790 5.61499 5.80202 49.70688 49.72902 49.74764 49.76227 49.77362 49.77894 49.78479 49.79747 49.83234 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 28 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 H -0.619724 0.303642 0.305290 0.521367 0.325440 0.370214 -0.661536 0.318624 -0.711292 0.427740 0.347008 0.518960 -0.665883 0.361991 -0.616339 0.310489 -0.670514 0.308964 -0.909278 0.529718 0.452793 -0.694592 0.356291 0.338869 -0.633800 0.435107 0.338365 0.312087 1.00000 2.5416 1.0346 1.1339 2.9692 3.0275 -21.6578 -44.5398 -4.6763 -2.1960 3.8982 24.0842 -0.6011 -23.4831 -4.6763 -2.1960 3.8982 36.3108 13.8861 7.3438 102.3959 -24.7644 -15.8148 -6.0199 15.5516 0.1409 -2.7329 -796.3134 -824.0075 -224.8441 -75.0265 -44.4267 46.2360 83.7621 -2.4588 -8.0216 91.3588 -310.8622 -236.6302 44.2998 10.1996 -56.8820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-188 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF143 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6573949 RMSD=9.177e-09 Dipole=0.3242194,-0.884873,-0.6902887 Quadrupole=12.0765836,3.889725,-15.9663086,-8.6554722,-3.0790958,6.6052264 PG=C01 [X(H19O9)] 0 -0.1582030387 -4.0924674018 -1.0713758918 0 -0.928958058 -4.58778281 -1.3687445362 0 0.5170541301 -4.7454221652 -0.8584537836 0 2.7875709381 -0.1926897341 -0.0720994652 0 -0.7596151446 3.9938597292 1.7051275076 0 -2.2798972534 -0.0236055885 1.5433834797 0 -2.7908739414 1.4829980835 0.5342738485 0 -3.7307638111 1.6716349223 0.4349740334 0 1.8829080662 0.0208813695 0.2736812293 0 1.2174134069 -0.7023707224 0.0794382154 0 -2.4518790106 1.2355591417 -0.3507845884 0 1.4437902633 1.0066790647 -0.0829596396 0 -0.6696309243 3.0940061386 1.376826814 0 -1.5625456331 2.7284340047 1.2389766304 0 4.3271399001 -0.5689796133 -0.5663023556 0 5.043440024 -0.6876430027 0.0675962246 0 -1.8326868124 -0.8643680899 1.750948336 0 -1.7495724518 -0.9255669724 2.7071505574 0 -0.1909199953 -1.479684462 -0.2529614664 0 -0.1825425351 -2.4214934066 -0.5294516432 0 -0.7642760619 -1.402825165 0.5503817039 0 -1.2704301751 0.6105808519 -1.6370175808 0 -0.9433319858 -0.2647249879 -1.3194020612 0 -1.5363429413 0.5053645098 -2.557306626 0 0.8376085625 2.0472997066 -0.5129636537 0 0.3772101154 2.5493825088 0.2135762322 0 0.128933147 1.7465741346 -1.1167628215 0 4.7340844231 -0.3003318306 -1.3973287547 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1582,-4.0925,-1.0714;-.929,-4.5878,-1.3687;.5171,-4.7454,-.8585;2.7876,-.1927,-.0721;-.7596,3.9939,1.7051;-2.2799,-.0236,1.5434;-2.7909,1.483,.5343;-3.7308,1.6716,.435;1.8829,.0209,.2737;1.2174,-.7024,.0794;-2.4519,1.2356,-.3508;1.4438,1.0067,-.083;-.6696,3.094,1.3768;-1.5625,2.7284,1.239;4.3271,-.569,-.5663;5.0434,-.6876,.0676;-1.8327,-.8644,1.7509;-1.7496,-.9256,2.7072;-.1909,-1.4797,-.253;-.1825,-2.4215,-.5295;-.7643,-1.4028,.5504;-1.2704,.6106,-1.637;-.9433,-.2647,-1.3194;-1.5363,.5054,-2.5573;.8376,2.0473,-.513;.3772,2.5494,.2136;.1289,1.7466,-1.1168;4.7341,-.3003,-1.3973; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF143 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 587.1057698276 28 28 28 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) -0.0230599234 0.000000 0.963239 0.000000 0.963150 1.541492 0.000000 4.988427 5.900061 5.147910 0.000000 8.570843 9.117124 9.196569 5.767865 0.000000 5.281495 5.580075 5.990602 5.321429 4.298540 0.000000 6.371411 6.628921 7.188553 5.856165 3.435307 1.883946 0.000000 6.946737 7.091109 7.803559 6.798641 3.979164 2.491471 0.963762 0.000000 4.784867 5.643043 5.085758 0.991762 4.981619 4.352364 4.904073 5.853573 0.000000 3.835290 4.669108 4.209087 1.657749 5.348466 3.851628 4.587928 5.499706 1.001852 0.000000 5.845346 6.104657 6.696598 5.437775 3.833895 2.280997 0.979526 1.563050 4.544863 4.171855 0.000000 5.435498 6.211375 5.877661 1.801208 4.120133 4.191936 4.305838 5.242750 1.136580 1.731609 3.911567 0.000000 7.609248 8.161819 8.237799 4.985379 0.962089 3.512862 2.793728 3.504392 4.144452 4.433580 3.100786 3.309752 0.000000 7.337207 7.792860 8.036322 5.401426 1.569489 2.860241 1.885870 2.542521 4.487069 4.565427 2.355192 3.708101 0.974650 0.000000 5.726113 6.664927 5.660811 1.660152 7.200970 6.957093 7.489192 8.423344 2.650996 3.178863 7.018398 3.321148 6.493145 6.987157 0.000000 6.320378 7.276242 6.149090 2.313750 7.633703 7.500011 8.142846 9.093284 3.245526 3.826073 7.749423 3.981315 6.975252 7.528663 0.963843 0.000000 4.603264 4.940954 5.233817 5.012129 4.975536 0.974660 2.812214 3.430131 4.095318 3.481853 3.034860 4.195156 4.142631 3.639137 6.587896 7.081386 0.000000 5.180635 5.540591 5.695825 5.370941 5.117111 1.564970 3.406888 3.979116 4.473528 3.969596 3.809812 4.660027 4.369554 3.942364 6.911518 7.291699 0.961757 0.000000 2.738158 3.383777 3.396011 3.249688 5.840994 3.116223 4.019576 4.789004 2.613391 1.642592 3.534693 2.980467 4.878936 4.670706 4.619570 5.303641 2.662643 3.390974 0.000000 1.756823 2.440155 2.449147 3.741432 6.817852 3.800712 4.814557 5.502153 3.297924 2.299132 4.307649 3.820560 5.855928 5.617250 4.875490 5.538375 3.216806 3.894737 0.981591 0.000000 3.198687 3.722112 3.847022 3.803620 5.518847 2.277149 3.526377 4.273836 3.018458 2.153954 3.259015 3.329022 4.573124 4.263649 5.278712 5.871468 1.694933 2.418726 0.989952 1.594409 0.000000 4.865764 5.216470 5.699827 4.422848 4.783037 3.396493 2.790586 3.387068 3.733906 3.295365 1.854943 3.152615 3.951154 3.583570 5.819844 6.667537 3.737636 4.632615 2.729499 3.406417 3.015744 0.000000 3.915298 4.323363 4.735171 3.934538 5.226574 3.168610 3.147072 3.820615 3.256857 2.610959 2.337688 2.973821 4.315743 3.985941 5.332692 6.159875 3.252318 4.159310 1.783128 2.419602 2.196230 0.986931 0.000000 5.024671 5.265144 5.888404 5.035848 5.562486 4.200993 3.476706 3.889655 4.465478 3.999278 2.498025 3.905753 4.788493 4.399374 6.284803 7.183796 4.530458 5.459628 3.325746 3.809392 3.727600 0.963697 1.573883 0.000000 6.245014 6.919352 6.809052 3.002377 3.355614 4.270369 3.818511 4.680784 2.412018 2.838288 3.392043 1.278769 2.634136 3.048603 4.361719 5.050345 4.553415 5.089261 3.683082 4.583786 3.949696 2.787738 3.027796 3.491783 0.000000 6.786158 7.426233 7.374482 3.662023 2.367195 3.930506 3.358092 4.206532 2.943477 3.361225 3.169918 1.898805 1.656998 2.201399 5.092577 5.680963 4.347511 4.776651 4.095584 5.057175 4.127514 3.146167 3.465985 3.939224 0.995949 0.000000 5.846273 6.427029 6.508715 3.452596 3.715222 4.001547 3.364620 4.160621 2.826266 2.934794 2.740155 1.828946 2.944701 3.061806 4.825944 5.610748 4.346118 5.029059 3.355176 4.220751 3.673678 1.875997 2.288261 2.527630 0.978381 1.573514 0.000000 6.198469 7.103035 6.150818 2.357273 7.631910 7.610539 7.970969 8.882547 3.320340 3.835290 7.422418 3.776490 6.958276 7.468004 0.963525 1.546517 7.304264 7.699057 5.191928 5.424551 5.936416 6.077944 5.678063 6.427515 4.634220 5.449609 5.047372 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9715,3.0163,.2367;2.8592,3.9221,.5443;3.8294,2.9835,-.1999;2.0539,-1.8439,-.4126;-3.6854,-2.2864,-.7762;-1.9196,1.6122,-1.1773;-3.0568,.9547,.1732;-3.8039,1.4977,.4487;1.2043,-1.3567,-.5687;1.2953,-.3699,-.4216;-2.4374,.9116,.9308;.3139,-1.721,.0366;-2.9242,-1.7122,-.6483;-3.2484,-.8144,-.4512;3.4855,-2.6667,-.2407;3.9003,-3.1147,-.9866;-1.0869,1.8738,-1.611;-1.2232,1.8287,-2.562;.9503,1.1898,-.0388;1.672,1.85,.0431;.3083,1.522,-.7152;-.8844,.5421,1.8755;-.137,.9104,1.3466;-.7672,.833,2.7867;-.7101,-2.002,.7491;-1.5486,-2.0453,.2134;-.8385,-1.2674,1.3824;3.7829,-3.1206,.5555; 0.7004021 0.5267287 0.3633101 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= 312 RedAO= T EigKep= 3.14D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657394896113 -688.657394896 1 6.864511163058e+02 -2.790716780248e+03 8.285255591416e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1236.800S Tue Aug 1 12:50:54 2023 -19.28859 -19.28047 -19.27409 -19.26850 -19.26797 -19.26788 -19.25519 -19.24986 -19.24657 -1.19706 -1.17000 -1.16563 -1.15968 -1.15587 -1.15447 -1.14182 -1.13486 -1.12795 -0.71488 -0.69658 -0.69228 -0.68939 -0.68220 -0.67753 -0.67707 -0.67178 -0.66447 -0.65976 -0.58475 -0.56124 -0.55994 -0.54362 -0.53814 -0.52451 -0.51419 -0.50824 -0.49135 -0.47478 -0.47273 -0.46725 -0.46401 -0.46186 -0.45819 -0.44471 -0.44173 -0.12466 -0.10455 -0.09791 -0.07989 -0.06589 -0.06154 -0.03805 -0.02393 -0.02164 -0.01720 -0.01068 -0.00505 -0.00076 0.01438 0.01688 0.01810 0.02804 0.03181 0.04178 0.04780 0.05418 0.06176 0.06275 0.06667 0.07006 0.08336 0.08525 0.09522 0.09761 0.10626 0.11268 0.11554 0.12193 0.12483 0.12972 0.13501 0.14206 0.14801 0.15027 0.15474 0.15888 0.16142 0.17624 0.18558 0.19976 0.20117 0.21137 0.23024 0.24391 0.25491 0.28084 0.30116 0.32224 0.33155 0.35729 0.35953 0.36573 0.37311 0.38617 0.39821 0.40681 0.41263 0.42254 0.43366 0.43724 0.46031 0.47271 0.47357 0.48806 0.50073 0.51299 0.54047 0.54718 0.56533 0.77491 0.78265 0.78824 0.80660 0.82199 0.82490 0.83739 0.84647 0.85072 0.86766 0.86920 0.87715 0.88528 0.89552 0.90272 0.90872 0.91076 0.92071 0.92644 0.94290 0.94706 0.95996 0.96709 0.97044 1.00676 1.03444 1.04856 1.07758 1.10315 1.11788 1.12384 1.12919 1.14143 1.15081 1.15318 1.16618 1.17426 1.20064 1.20506 1.21747 1.23271 1.24273 1.26085 1.26885 1.29736 1.30143 1.30647 1.33236 1.33756 1.35109 1.35562 1.38638 1.39702 1.41846 1.42716 1.43757 1.44701 1.45269 1.48595 1.49805 1.51288 1.53247 1.53860 1.56741 1.57435 1.59665 1.63276 1.66037 1.69207 1.70614 1.73840 1.77332 1.82516 1.83637 1.84767 1.89253 1.89991 1.90833 1.91502 1.94825 1.95487 1.96537 2.05300 2.11282 2.12823 2.14587 2.15166 2.15738 2.18861 2.20596 2.21523 2.23855 2.24302 2.25710 2.28987 2.34308 2.34800 2.39476 2.40208 2.42939 2.44187 2.49904 2.50937 2.52782 2.58030 2.60132 2.61959 2.63534 2.64682 2.69121 2.71050 2.73925 2.94098 2.94610 2.95418 2.96698 2.97525 2.98421 2.99202 3.00149 3.00652 3.01341 3.01652 3.02223 3.03817 3.05913 3.08544 3.10563 3.14651 3.15384 3.16859 3.17145 3.17571 3.18453 3.19646 3.20446 3.23645 3.25495 3.48027 3.54351 3.55874 3.56550 3.57450 3.59749 3.59954 3.60798 3.62515 3.71401 3.72667 3.73093 3.73708 3.76497 3.77429 3.78245 3.79767 3.80415 3.84960 4.79638 4.80495 4.83951 4.84408 4.86017 4.87914 4.90123 4.93432 4.96413 5.20034 5.22976 5.24081 5.25089 5.26113 5.31886 5.33510 5.35621 5.47427 5.48637 5.50727 5.51716 5.53162 5.55060 5.55797 5.57790 5.61499 5.80202 49.70688 49.72902 49.74764 49.76227 49.77362 49.77894 49.78479 49.79747 49.83234 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 28 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 H -0.619724 0.303642 0.305290 0.521367 0.325440 0.370214 -0.661536 0.318624 -0.711292 0.427740 0.347008 0.518960 -0.665883 0.361991 -0.616339 0.310489 -0.670514 0.308964 -0.909278 0.529718 0.452793 -0.694592 0.356291 0.338869 -0.633800 0.435107 0.338365 0.312087 1.00000 2.5416 1.0346 1.1339 2.9692 3.0275 -21.6578 -44.5398 -4.6763 -2.1960 3.8982 24.0842 -0.6011 -23.4831 -4.6763 -2.1960 3.8982 36.3108 13.8861 7.3438 102.3959 -24.7644 -15.8148 -6.0199 15.5516 0.1409 -2.7329 -796.3134 -824.0075 -224.8441 -75.0265 -44.4267 46.2360 83.7621 -2.4588 -8.0216 91.3588 -310.8622 -236.6302 44.2998 10.1996 -56.8820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-188 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF143 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6573949 RMSD=9.177e-09 Dipole=0.3242194,-0.884873,-0.6902887 Quadrupole=12.0765836,3.889725,-15.9663086,-8.6554722,-3.0790958,6.6052264 PG=C01 [X(H19O9)] 0 -0.1582030387 -4.0924674018 -1.0713758918 0 -0.928958058 -4.58778281 -1.3687445362 0 0.5170541301 -4.7454221652 -0.8584537836 0 2.7875709381 -0.1926897341 -0.0720994652 0 -0.7596151446 3.9938597292 1.7051275076 0 -2.2798972534 -0.0236055885 1.5433834797 0 -2.7908739414 1.4829980835 0.5342738485 0 -3.7307638111 1.6716349223 0.4349740334 0 1.8829080662 0.0208813695 0.2736812293 0 1.2174134069 -0.7023707224 0.0794382154 0 -2.4518790106 1.2355591417 -0.3507845884 0 1.4437902633 1.0066790647 -0.0829596396 0 -0.6696309243 3.0940061386 1.376826814 0 -1.5625456331 2.7284340047 1.2389766304 0 4.3271399001 -0.5689796133 -0.5663023556 0 5.043440024 -0.6876430027 0.0675962246 0 -1.8326868124 -0.8643680899 1.750948336 0 -1.7495724518 -0.9255669724 2.7071505574 0 -0.1909199953 -1.479684462 -0.2529614664 0 -0.1825425351 -2.4214934066 -0.5294516432 0 -0.7642760619 -1.402825165 0.5503817039 0 -1.2704301751 0.6105808519 -1.6370175808 0 -0.9433319858 -0.2647249879 -1.3194020612 0 -1.5363429413 0.5053645098 -2.557306626 0 0.8376085625 2.0472997066 -0.5129636537 0 0.3772101154 2.5493825088 0.2135762322 0 0.128933147 1.7465741346 -1.1167628215 0 4.7340844231 -0.3003318306 -1.3973287547 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1582,-4.0925,-1.0714;-.929,-4.5878,-1.3687;.5171,-4.7454,-.8585;2.7876,-.1927,-.0721;-.7596,3.9939,1.7051;-2.2799,-.0236,1.5434;-2.7909,1.483,.5343;-3.7308,1.6716,.435;1.8829,.0209,.2737;1.2174,-.7024,.0794;-2.4519,1.2356,-.3508;1.4438,1.0067,-.083;-.6696,3.094,1.3768;-1.5625,2.7284,1.239;4.3271,-.569,-.5663;5.0434,-.6876,.0676;-1.8327,-.8644,1.7509;-1.7496,-.9256,2.7072;-.1909,-1.4797,-.253;-.1825,-2.4215,-.5295;-.7643,-1.4028,.5504;-1.2704,.6106,-1.637;-.9433,-.2647,-1.3194;-1.5363,.5054,-2.5573;.8376,2.0473,-.513;.3772,2.5494,.2136;.1289,1.7466,-1.1168;4.7341,-.3003,-1.3973; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF143 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 28 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 587.1057698276 28 28 28 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) -0.0230599234 0.000000 0.963239 0.000000 0.963150 1.541492 0.000000 4.988427 5.900061 5.147910 0.000000 8.570843 9.117124 9.196569 5.767865 0.000000 5.281495 5.580075 5.990602 5.321429 4.298540 0.000000 6.371411 6.628921 7.188553 5.856165 3.435307 1.883946 0.000000 6.946737 7.091109 7.803559 6.798641 3.979164 2.491471 0.963762 0.000000 4.784867 5.643043 5.085758 0.991762 4.981619 4.352364 4.904073 5.853573 0.000000 3.835290 4.669108 4.209087 1.657749 5.348466 3.851628 4.587928 5.499706 1.001852 0.000000 5.845346 6.104657 6.696598 5.437775 3.833895 2.280997 0.979526 1.563050 4.544863 4.171855 0.000000 5.435498 6.211375 5.877661 1.801208 4.120133 4.191936 4.305838 5.242750 1.136580 1.731609 3.911567 0.000000 7.609248 8.161819 8.237799 4.985379 0.962089 3.512862 2.793728 3.504392 4.144452 4.433580 3.100786 3.309752 0.000000 7.337207 7.792860 8.036322 5.401426 1.569489 2.860241 1.885870 2.542521 4.487069 4.565427 2.355192 3.708101 0.974650 0.000000 5.726113 6.664927 5.660811 1.660152 7.200970 6.957093 7.489192 8.423344 2.650996 3.178863 7.018398 3.321148 6.493145 6.987157 0.000000 6.320378 7.276242 6.149090 2.313750 7.633703 7.500011 8.142846 9.093284 3.245526 3.826073 7.749423 3.981315 6.975252 7.528663 0.963843 0.000000 4.603264 4.940954 5.233817 5.012129 4.975536 0.974660 2.812214 3.430131 4.095318 3.481853 3.034860 4.195156 4.142631 3.639137 6.587896 7.081386 0.000000 5.180635 5.540591 5.695825 5.370941 5.117111 1.564970 3.406888 3.979116 4.473528 3.969596 3.809812 4.660027 4.369554 3.942364 6.911518 7.291699 0.961757 0.000000 2.738158 3.383777 3.396011 3.249688 5.840994 3.116223 4.019576 4.789004 2.613391 1.642592 3.534693 2.980467 4.878936 4.670706 4.619570 5.303641 2.662643 3.390974 0.000000 1.756823 2.440155 2.449147 3.741432 6.817852 3.800712 4.814557 5.502153 3.297924 2.299132 4.307649 3.820560 5.855928 5.617250 4.875490 5.538375 3.216806 3.894737 0.981591 0.000000 3.198687 3.722112 3.847022 3.803620 5.518847 2.277149 3.526377 4.273836 3.018458 2.153954 3.259015 3.329022 4.573124 4.263649 5.278712 5.871468 1.694933 2.418726 0.989952 1.594409 0.000000 4.865764 5.216470 5.699827 4.422848 4.783037 3.396493 2.790586 3.387068 3.733906 3.295365 1.854943 3.152615 3.951154 3.583570 5.819844 6.667537 3.737636 4.632615 2.729499 3.406417 3.015744 0.000000 3.915298 4.323363 4.735171 3.934538 5.226574 3.168610 3.147072 3.820615 3.256857 2.610959 2.337688 2.973821 4.315743 3.985941 5.332692 6.159875 3.252318 4.159310 1.783128 2.419602 2.196230 0.986931 0.000000 5.024671 5.265144 5.888404 5.035848 5.562486 4.200993 3.476706 3.889655 4.465478 3.999278 2.498025 3.905753 4.788493 4.399374 6.284803 7.183796 4.530458 5.459628 3.325746 3.809392 3.727600 0.963697 1.573883 0.000000 6.245014 6.919352 6.809052 3.002377 3.355614 4.270369 3.818511 4.680784 2.412018 2.838288 3.392043 1.278769 2.634136 3.048603 4.361719 5.050345 4.553415 5.089261 3.683082 4.583786 3.949696 2.787738 3.027796 3.491783 0.000000 6.786158 7.426233 7.374482 3.662023 2.367195 3.930506 3.358092 4.206532 2.943477 3.361225 3.169918 1.898805 1.656998 2.201399 5.092577 5.680963 4.347511 4.776651 4.095584 5.057175 4.127514 3.146167 3.465985 3.939224 0.995949 0.000000 5.846273 6.427029 6.508715 3.452596 3.715222 4.001547 3.364620 4.160621 2.826266 2.934794 2.740155 1.828946 2.944701 3.061806 4.825944 5.610748 4.346118 5.029059 3.355176 4.220751 3.673678 1.875997 2.288261 2.527630 0.978381 1.573514 0.000000 6.198469 7.103035 6.150818 2.357273 7.631910 7.610539 7.970969 8.882547 3.320340 3.835290 7.422418 3.776490 6.958276 7.468004 0.963525 1.546517 7.304264 7.699057 5.191928 5.424551 5.936416 6.077944 5.678063 6.427515 4.634220 5.449609 5.047372 0.000000 H19O9(1+) 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 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;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9715,3.0163,.2367;2.8592,3.9221,.5443;3.8294,2.9835,-.1999;2.0539,-1.8439,-.4126;-3.6854,-2.2864,-.7762;-1.9196,1.6122,-1.1773;-3.0568,.9547,.1732;-3.8039,1.4977,.4487;1.2043,-1.3567,-.5687;1.2953,-.3699,-.4216;-2.4374,.9116,.9308;.3139,-1.721,.0366;-2.9242,-1.7122,-.6483;-3.2484,-.8144,-.4512;3.4855,-2.6667,-.2407;3.9003,-3.1147,-.9866;-1.0869,1.8738,-1.611;-1.2232,1.8287,-2.562;.9503,1.1898,-.0388;1.672,1.85,.0431;.3083,1.522,-.7152;-.8844,.5421,1.8755;-.137,.9104,1.3466;-.7672,.833,2.7867;-.7101,-2.002,.7491;-1.5486,-2.0453,.2134;-.8385,-1.2674,1.3824;3.7829,-3.1206,.5555; 0.7004021 0.5267287 0.3633101 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= 522 RedAO= T EigKep= 1.93D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 563 563 563 563 563 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.665199337189 -688.684028735308 -0.018829398119 -688.684114217556 -0.000085482249 -688.684161798235 -0.000047580678 -688.684174489223 -0.000012690988 -688.684174643230 -0.000000154007 -688.684174698035 -0.000000054805 -688.684174699526 -0.000000001491 -688.684174699637 -0.000000000111 -688.684174700 9 6.863832427559e+02 -2.790723133941e+03 8.285730065808e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1086.300S Tue Aug 1 12:53:10 2023 -19.28928 -19.28045 -19.27311 -19.26870 -19.26761 -19.26755 -19.25521 -19.25003 -19.24672 -1.19679 -1.16897 -1.16423 -1.15878 -1.15480 -1.15282 -1.14105 -1.13396 -1.12711 -0.71441 -0.69602 -0.69096 -0.68833 -0.68090 -0.67662 -0.67570 -0.67090 -0.66349 -0.65878 -0.58497 -0.56151 -0.55994 -0.54371 -0.53796 -0.52480 -0.51494 -0.50875 -0.49262 -0.47506 -0.47352 -0.46819 -0.46372 -0.46222 -0.45886 -0.44571 -0.44275 -0.12550 -0.10528 -0.09836 -0.08082 -0.06724 -0.06259 -0.03906 -0.02568 -0.02293 -0.01870 -0.01093 -0.00590 -0.00117 0.01335 0.01583 0.01749 0.02664 0.03057 0.03982 0.04587 0.05265 0.06034 0.06114 0.06449 0.06809 0.08096 0.08292 0.09348 0.09484 0.10282 0.10807 0.11189 0.11796 0.12165 0.12685 0.13123 0.13834 0.14468 0.14659 0.14783 0.15456 0.15713 0.17186 0.18035 0.19353 0.19507 0.20281 0.21559 0.23511 0.24384 0.26880 0.28483 0.30372 0.31569 0.32449 0.34188 0.34913 0.35561 0.36128 0.36762 0.37636 0.38401 0.38585 0.39633 0.40047 0.40460 0.41934 0.42771 0.43114 0.43883 0.44611 0.45999 0.47292 0.48975 0.49366 0.50503 0.51017 0.51677 0.52360 0.52990 0.55174 0.55954 0.56610 0.58910 0.59317 0.60245 0.61224 0.62318 0.63082 0.63907 0.65123 0.65704 0.66593 0.67212 0.67919 0.67969 0.71424 0.71871 0.72334 0.73329 0.73756 0.74725 0.75437 0.76357 0.76731 0.76857 0.77983 0.79077 0.79924 0.81029 0.81760 0.83330 0.83480 0.83911 0.84822 0.85551 0.86522 0.86656 0.87703 0.88051 0.88979 0.89375 0.90316 0.91331 0.91675 0.92432 0.93255 0.93885 0.95064 0.96714 0.97464 0.98642 0.99031 0.99793 1.00201 1.01329 1.02090 1.02112 1.03001 1.03735 1.04090 1.04967 1.05231 1.06842 1.07399 1.08192 1.09243 1.09702 1.10338 1.11428 1.12307 1.12675 1.14575 1.15844 1.17435 1.18265 1.19465 1.20744 1.22171 1.22470 1.23450 1.24848 1.26009 1.26937 1.27618 1.29494 1.30354 1.31386 1.32860 1.33820 1.35390 1.36711 1.37602 1.38109 1.39239 1.40577 1.41302 1.42320 1.43679 1.44202 1.45680 1.45969 1.46908 1.48658 1.51357 1.52155 1.53172 1.55992 1.57799 1.61153 1.62103 1.62628 1.64929 1.68519 1.69135 1.71588 1.75559 1.80945 1.84681 1.87048 1.89345 1.92733 1.98200 1.99848 2.05080 2.05921 2.06858 2.06901 2.09000 2.12008 2.13030 2.21188 2.56311 2.56462 2.57698 2.58354 2.59282 2.59865 2.60558 2.61793 2.65116 2.66408 2.68180 2.73598 2.75160 2.78962 2.79465 2.84743 2.85806 2.88268 2.91686 2.93372 2.93778 2.95138 2.98163 3.04136 3.04946 3.05783 3.07227 3.09112 3.10621 3.10948 3.12621 3.12997 3.13898 3.15663 3.17811 3.17981 3.19340 3.19627 3.20067 3.20718 3.22375 3.22548 3.24359 3.25214 3.27129 3.28157 3.28979 3.29584 3.30366 3.31565 3.32034 3.33433 3.34505 3.35370 3.35851 3.37118 3.38634 3.39036 3.41126 3.42664 3.43379 3.44870 3.45827 3.48445 3.54455 3.56246 3.64606 3.68442 3.69104 3.72158 3.76020 3.79872 3.80616 3.82419 3.83060 3.86744 3.86951 3.87919 3.88023 3.89747 3.91263 3.93133 3.93748 3.96113 3.98020 3.99756 4.00220 4.03267 4.04893 4.05710 4.08671 4.10371 4.12343 4.13893 4.20503 4.21056 4.22834 4.25243 4.26273 4.29025 4.30748 4.32294 4.36288 4.43556 4.44576 4.48903 4.51288 4.51546 4.52989 4.60953 4.63011 4.63264 4.65497 4.66783 4.69551 4.70112 4.71596 4.73403 4.73923 4.75621 4.77452 4.88393 4.89750 4.93442 4.95296 4.97413 4.99274 5.00915 5.01199 5.03143 5.03885 5.06176 5.07681 5.08218 5.08875 5.09176 5.09889 5.10124 5.10227 5.11143 5.12583 5.13672 5.15124 5.15522 5.17224 5.17975 5.19973 5.20661 5.21196 5.21867 5.23420 5.24077 5.26746 5.28236 5.30207 5.30746 5.31967 5.32805 5.34642 5.35401 5.35974 5.37030 5.38546 5.39992 5.41564 5.42503 5.43093 5.44139 5.44364 5.44556 5.45620 5.45794 5.47454 5.47623 5.50213 5.51201 5.51744 5.55590 5.57524 5.59217 5.62467 5.62868 5.63558 5.64213 5.64969 5.67085 5.67793 5.68084 5.69630 5.71465 5.72857 5.74914 6.54875 6.71284 6.79878 6.81104 6.83058 6.84366 6.85318 6.85712 6.86024 6.86816 6.88452 6.88567 6.89654 6.91322 6.92846 6.94793 6.97045 6.98168 7.03051 14.19961 14.20548 14.21684 14.22000 14.22229 14.23025 14.23591 14.23765 14.24183 14.24387 14.26116 14.26548 14.28296 14.28815 14.30127 14.31071 14.31160 14.32648 14.32849 14.34241 14.35030 14.35682 14.35987 14.36463 14.38560 14.40849 14.42657 14.51543 14.52948 14.53538 14.54873 14.55309 14.56698 14.57051 14.57697 14.68713 14.80058 14.89024 14.90418 14.90976 14.92417 14.94136 14.94926 14.95904 14.96144 49.82882 49.84568 49.85919 49.86664 49.88735 49.89270 49.93101 49.94843 49.95964 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 28 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 H -0.506456 0.249256 0.250303 0.505155 0.263260 0.365057 -0.637404 0.281259 -0.798695 0.476030 0.361961 0.650729 -0.622145 0.359369 -0.507173 0.255518 -0.608710 0.248231 -0.911953 0.497611 0.468425 -0.665919 0.398092 0.293128 -0.722025 0.468271 0.335394 0.253431 1.00000 2.5456 0.8902 1.0601 2.8976 2.0758 -21.8152 -44.3377 -4.5849 -2.0702 3.8618 23.4348 -0.4562 -22.9786 -4.5849 -2.0702 3.8618 36.0417 12.5888 7.3513 98.5021 -24.5412 -15.7249 -5.7652 14.7651 0.0066 -2.5658 -815.3523 -831.0202 -224.8834 -76.1884 -43.0734 46.0570 81.3634 -3.2002 -7.7199 75.1918 -310.7202 -235.0186 44.5444 11.1233 -55.7766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-188 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF143 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6841747 RMSD=8.033e-09 Dipole=0.3702917,-0.8519469,-0.6608448 Quadrupole=11.8236634,3.7757338,-15.5993972,-8.361827,-3.0073763,6.5072394 PG=C01 [X(H19O9)] 0 -0.1582030387 -4.0924674018 -1.0713758918 0 -0.928958058 -4.58778281 -1.3687445362 0 0.5170541301 -4.7454221652 -0.8584537836 0 2.7875709381 -0.1926897341 -0.0720994652 0 -0.7596151446 3.9938597292 1.7051275076 0 -2.2798972534 -0.0236055885 1.5433834797 0 -2.7908739414 1.4829980835 0.5342738485 0 -3.7307638111 1.6716349223 0.4349740334 0 1.8829080662 0.0208813695 0.2736812293 0 1.2174134069 -0.7023707224 0.0794382154 0 -2.4518790106 1.2355591417 -0.3507845884 0 1.4437902633 1.0066790647 -0.0829596396 0 -0.6696309243 3.0940061386 1.376826814 0 -1.5625456331 2.7284340047 1.2389766304 0 4.3271399001 -0.5689796133 -0.5663023556 0 5.043440024 -0.6876430027 0.0675962246 0 -1.8326868124 -0.8643680899 1.750948336 0 -1.7495724518 -0.9255669724 2.7071505574 0 -0.1909199953 -1.479684462 -0.2529614664 0 -0.1825425351 -2.4214934066 -0.5294516432 0 -0.7642760619 -1.402825165 0.5503817039 0 -1.2704301751 0.6105808519 -1.6370175808 0 -0.9433319858 -0.2647249879 -1.3194020612 0 -1.5363429413 0.5053645098 -2.557306626 0 0.8376085625 2.0472997066 -0.5129636537 0 0.3772101154 2.5493825088 0.2135762322 0 0.128933147 1.7465741346 -1.1167628215 0 4.7340844231 -0.3003318306 -1.3973287547