Gaussian 16 GINC-CIBELES2-163 LAMSABHI Optimization basicity/ CONF8 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:-2.3628,1.1469,.6138;-2.6313,.2861,.2379;-3.1536,1.5688,.9598;2.5945,.9417,.8328;-.0564,2.3901,-1.419;-.5005,-3.0811,1.495;-2.5032,-1.3466,-.6017;-3.2905,-1.8129,-.8946;1.692,.8317,.4111;.9479,.7061,1.1516;-1.9659,-1.1468,-1.4031;1.6532,-.0363,-.1862;-.8706,1.9476,-1.6709;-1.4283,1.9209,-.8764;4.0074,1.0572,1.5696;4.1793,1.7404,2.222;-.4434,-2.236,1.0426;-1.2682,-2.1228,.5347;-.1133,.3894,2.0378;-.2357,-.5759,1.9903;-.9512,.7712,1.7095;-.7398,-.5298,-2.4747;-.7558,.4482,-2.2793;-.8129,-.633,-3.4276;1.4186,-1.2495,-.9027;.9626,-1.8507,-.2893;.7773,-1.0852,-1.6233;4.8338,.9022,1.1057; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228752/Gau-29801.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228752/" 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/ CONF8 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 R30 R31 1 1 1 1 2 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 14 21 7 9 15 13 17 8 11 18 10 12 19 22 25 14 23 16 28 18 20 26 20 21 23 24 27 26 27 0.9769 0.9608 1.9217 1.8261 1.8404 1.0022 1.5977 0.9603 0.9604 0.9608 0.9853 1.8491 1.0573 1.0543 1.4184 1.7414 1.4284 0.971 1.6222 0.9602 0.9603 0.9751 1.9227 1.9746 0.9742 0.9776 0.9974 0.9612 1.8262 0.9725 0.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 14 1 2 2 2 8 8 11 4 4 10 7 5 5 14 1 4 4 16 6 6 6 18 18 20 7 10 10 20 17 1 11 11 11 23 23 24 12 12 26 17 22 1 1 1 1 1 1 2 7 7 7 7 7 7 9 9 9 11 13 13 13 14 15 15 15 17 17 17 17 17 17 18 19 19 19 20 21 22 22 22 22 22 22 25 25 25 26 27 3 14 21 14 21 21 7 8 11 18 11 18 18 10 12 12 22 14 23 23 13 16 28 28 18 20 26 20 26 26 17 20 21 21 19 19 23 24 27 24 27 27 26 27 27 25 25 107.4226 100.9626 105.1888 120.1788 120.6938 99.9169 159.7417 120.8414 103.2464 97.9616 107.2929 122.0685 102.7534 110.6167 111.2196 105.8472 162.9999 106.5586 117.6634 108.7868 157.6385 121.5342 121.77 106.8046 107.295 122.2776 122.1229 104.3516 103.1951 94.9963 159.0149 106.5476 110.1295 105.2408 153.2696 160.8186 102.4473 121.2271 100.9676 107.3552 102.7216 119.5167 106.5982 109.5358 105.1298 151.64 159.8565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 A52 A53 A54 A55 9 9 9 13 9 9 9 13 4 10 12 23 4 10 12 23 15 19 25 22 15 19 25 22 6 11 1 2 6 11 1 2 -1 -1 -1 -1 -2 -2 -2 -2 176.9349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.0089 172.6246 169.5079 181.4539 176.4365 183.9967 184.0641 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 14 21 2 3 21 2 3 14 1 1 1 10 10 12 12 2 8 18 2 8 11 4 4 12 12 4 4 10 10 7 7 7 5 23 5 5 5 14 14 14 6 20 26 6 18 26 6 18 20 10 21 10 20 11 23 24 12 27 12 26 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 25 25 25 25 2 2 2 14 14 14 21 21 21 7 7 7 15 15 15 15 11 11 11 18 18 18 19 19 19 19 25 25 25 25 22 22 22 14 14 22 22 22 22 22 22 18 18 18 20 20 20 26 26 26 20 20 21 21 27 27 27 26 26 27 27 7 7 7 13 13 13 19 19 19 8 11 18 16 28 16 28 22 22 22 17 17 17 20 21 20 21 26 27 26 27 23 24 27 1 1 11 24 27 11 24 27 7 7 7 19 19 19 25 25 25 17 17 1 1 25 25 25 17 17 22 22 178.8145 52.1269 -51.4268 -34.2792 -152.0181 73.466 44.3051 165.7687 -60.0247 -166.6025 -46.8512 58.3328 -57.2459 160.1521 -173.3756 44.0224 44.2797 172.9543 -57.209 -54.6655 171.0288 50.9319 -99.5416 148.49 19.9155 -92.0529 98.2289 -150.2668 -20.7658 90.7386 -52.0761 -171.4859 53.7362 -111.0386 16.751 128.6377 -103.0602 26.1482 10.0948 138.3969 -92.3947 -178.0252 50.9038 -47.8578 176.3666 -61.9946 43.0095 -175.7385 63.7469 -42.2784 -47.9618 68.9778 57.1019 -57.371 -47.1677 58.4268 177.0616 47.5785 -68.6568 -51.5059 62.6944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 619.8000672279 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= 2.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 87 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00058 0.00074 0.00102 0.00122 0.00184 0.00275 0.00416 0.00567 0.00695 0.00779 0.00926 0.01003 0.01140 0.01287 0.01536 0.01641 0.01767 0.01832 0.01995 0.02257 0.02432 0.02774 0.03417 0.03621 0.03922 0.04404 0.04726 0.05084 0.05254 0.05662 0.05925 0.06099 0.06455 0.06551 0.06876 0.07265 0.07454 0.07660 0.07812 0.08079 0.08335 0.08567 0.08639 0.08790 0.09372 0.09854 0.10257 0.10418 0.10939 0.12391 0.12684 0.13559 0.13947 0.14373 0.15235 0.16710 0.17733 0.18933 0.34277 0.37316 0.44707 0.45672 0.46625 0.47576 0.47898 0.49480 0.50783 0.51134 0.51642 0.52650 0.55222 0.55328 0.55404 0.55426 0.55475 0.57748 0.59515 -2.66151463e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.85081 1.82150 3.55589 3.54615 3.51574 1.88304 3.07663 1.81750 1.82134 1.82193 1.86416 3.48696 1.96186 1.96710 2.80317 3.34862 2.78910 1.84156 3.19459 1.82056 1.81989 1.85056 3.60764 3.62693 1.84393 1.84523 1.87232 1.82130 3.51390 1.84317 1.84767 1.87360 1.79459 1.85643 2.15279 2.09702 1.65088 2.76645 2.08837 1.83586 1.70403 1.86838 2.10365 1.83393 1.97860 1.97969 1.83427 2.82429 1.88781 2.27833 1.99228 2.69269 2.16519 2.24581 1.87215 1.87402 2.15867 2.15094 1.83604 1.80280 1.59210 2.74331 1.89368 2.00236 1.83197 2.72843 2.80290 1.80009 2.13291 1.73326 1.88016 1.79318 2.07966 1.89479 1.97638 1.83758 2.72354 2.81640 3.20419 2.96124 2.96769 2.86806 3.14094 3.03124 3.25008 3.31786 -3.13088 0.85838 -0.86535 -0.65450 -2.76731 1.22957 0.43866 2.56805 -1.39062 -2.89489 -0.79569 1.08853 -2.09496 1.05629 2.06801 -1.06392 0.79106 3.02996 -0.99712 -1.02202 2.97143 0.86381 -1.67296 2.61950 0.45078 -1.53996 1.67162 -2.62584 -0.45466 1.53107 -0.94864 -3.06220 0.89323 3.12377 0.44060 -2.48626 -0.20072 2.05261 0.10191 2.38745 -1.64241 -3.07173 0.88310 -0.77467 2.99029 -1.13627 0.68112 -2.97910 1.18448 -0.66435 -0.90487 1.24351 1.39254 -0.68426 -0.64779 1.19974 -3.00793 0.88966 -1.23180 -1.18531 0.88218 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00010 -0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00004 -0.00001 -0.00009 0.00011 0.00007 0.00000 -0.00007 0.00001 0.00001 0.00000 -0.00032 0.00026 0.00001 0.00000 0.00001 -0.00000 -0.00024 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00006 0.00002 -0.00011 0.00004 -0.00007 0.00003 0.00003 -0.00000 -0.00002 0.00004 -0.00007 -0.00002 0.00003 -0.00003 -0.00004 0.00008 0.00010 0.00004 -0.00004 0.00011 -0.00008 0.00000 -0.00010 0.00013 -0.00003 -0.00007 0.00005 0.00003 -0.00007 -0.00010 -0.00001 0.00027 -0.00012 0.00002 0.00000 -0.00011 0.00003 0.00007 -0.00000 -0.00003 -0.00008 -0.00001 -0.00021 0.00024 0.00016 0.00006 0.00003 -0.00012 0.00018 -0.00003 0.00001 0.00011 -0.00003 -0.00012 0.00000 0.00039 0.00032 0.00034 -0.00011 -0.00006 -0.00006 -0.00004 -0.00006 0.00000 0.00047 0.00167 0.00043 0.00162 0.00012 0.00005 0.00006 0.00020 0.00027 0.00025 -0.00017 -0.00008 -0.00022 -0.00012 -0.00020 -0.00026 -0.00011 -0.00017 -0.00010 -0.00017 -0.00005 0.00004 -0.00023 -0.00038 -0.00033 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2.09707 1.65079 2.76651 2.08831 1.83592 1.70404 1.86837 2.10371 1.83389 1.97856 1.97970 1.83432 2.82426 1.88776 2.27851 1.99239 2.69273 2.16513 2.24594 1.87207 1.87402 2.15860 2.15106 1.83602 1.80272 1.59214 2.74337 1.89354 2.00220 1.83196 2.72882 2.80282 1.80013 2.13288 1.73317 1.88019 1.79330 2.07964 1.89472 1.97625 1.83753 2.72331 2.81671 3.20431 2.96130 2.96773 2.86792 3.14112 3.03121 3.25008 3.31792 -3.13094 0.85825 -0.86536 -0.65415 -2.76700 1.22985 0.43837 2.56779 -1.39082 -2.89484 -0.79564 1.08855 -2.09510 1.05775 2.06778 -1.06255 0.79101 3.02987 -0.99718 -1.02165 2.97183 0.86423 -1.67331 2.61931 0.45045 -1.54012 1.67153 -2.62609 -0.45473 1.53083 -0.94864 -3.06226 0.89333 3.12395 0.44034 -2.48672 -0.20118 2.05224 0.10199 2.38753 -1.64223 -3.07232 0.88260 -0.77518 2.99038 -1.13626 0.68105 -2.97935 1.18422 -0.66458 -0.90452 1.24359 1.39274 -0.68379 -0.64840 1.19916 -3.00838 0.88988 -1.23136 -1.18451 0.88279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.001149 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.332171e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 14 21 7 9 15 13 17 8 11 18 10 12 19 22 25 14 23 16 28 18 20 26 20 21 23 24 27 26 27 0.9794 0.9639 1.8817 1.8765 1.8604 0.9965 1.6281 0.9618 0.9638 0.9641 0.9865 1.8452 1.0382 1.0409 1.4834 1.772 1.4759 0.9745 1.6905 0.9634 0.963 0.9793 1.9091 1.9193 0.9758 0.9765 0.9908 0.9638 1.8595 0.9754 0.9777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 14 1 2 2 2 8 8 11 4 4 10 7 5 5 14 1 4 4 16 6 6 6 18 18 20 7 10 10 20 17 1 11 11 11 23 23 24 12 12 26 17 22 1 1 1 1 1 1 2 7 7 7 7 7 7 9 9 9 11 13 13 13 14 15 15 15 17 17 17 17 17 17 18 19 19 19 20 21 22 22 22 22 22 22 25 25 25 26 27 3 14 21 14 21 21 7 8 11 18 11 18 18 10 12 12 22 14 23 23 13 16 28 28 18 20 26 20 26 26 17 20 21 21 19 19 23 24 27 24 27 27 26 27 27 25 25 107.3493 102.8226 106.3657 123.3459 120.1506 94.5882 158.5057 119.6546 105.1873 97.6338 107.0502 120.5305 105.0766 113.3657 113.4279 105.0959 161.8201 108.1634 130.5389 114.1492 154.2796 124.0562 128.6756 107.2663 107.3735 123.6827 123.2397 105.1975 103.2929 91.2208 157.18 108.4997 114.7267 104.9644 156.3276 160.5942 103.1378 122.2069 99.3087 107.725 102.7417 119.156 108.5636 113.238 105.2858 156.0472 161.368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 9 9 9 13 9 9 9 4 10 12 23 4 10 12 15 19 25 22 15 19 25 6 11 1 2 6 11 1 -1 -1 -1 -1 -2 -2 -2 183.5868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.6666 170.036 164.3275 179.9628 173.6775 186.2158 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 14 21 2 3 21 2 3 14 1 1 1 10 10 12 12 2 8 18 2 8 11 4 4 12 12 4 4 10 10 7 7 7 5 23 5 5 5 14 14 14 6 20 26 6 18 26 6 18 20 10 21 10 20 11 23 24 12 27 12 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 25 25 25 2 2 2 14 14 14 21 21 21 7 7 7 15 15 15 15 11 11 11 18 18 18 19 19 19 19 25 25 25 25 22 22 22 14 14 22 22 22 22 22 22 18 18 18 20 20 20 26 26 26 20 20 21 21 27 27 27 26 26 27 7 7 7 13 13 13 19 19 19 8 11 18 16 28 16 28 22 22 22 17 17 17 20 21 20 21 26 27 26 27 23 24 27 1 1 11 24 27 11 24 27 7 7 7 19 19 19 25 25 25 17 17 1 1 25 25 25 17 17 22 -179.3863 49.1818 -49.5811 -37.4999 -158.5553 70.4491 25.1333 147.1383 -79.6768 -165.8652 -45.5895 62.3684 -120.0326 60.5212 118.4883 -60.958 45.3245 173.6039 -57.131 -58.5573 170.2504 49.4926 -95.8533 150.086 25.8276 -88.2331 95.7768 -150.4494 -26.0498 87.724 -54.3532 -175.4512 51.178 178.9789 25.2447 -142.4522 -11.5004 117.6056 5.8392 136.7909 -94.103 -175.997 50.5978 -44.3855 171.3309 -65.1035 39.0255 -170.6896 67.8655 -38.0643 -51.845 71.2478 79.7864 -39.205 -37.1154 68.7398 -172.3414 50.9737 -70.5771 -67.9135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0262385993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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3.971825 3.511887 4.651106 4.476470 4.394207 0.000000 3.473686 3.235398 4.303397 4.923453 2.428244 5.246963 3.048031 3.702796 3.977048 4.049832 2.218064 3.469917 1.690504 2.270560 6.492951 6.980719 4.350282 3.924756 4.398743 4.431410 4.032624 0.990790 0.000000 4.772909 4.291696 5.568835 5.909825 3.834993 5.553971 3.412826 3.792634 5.046053 5.238257 2.426813 4.295655 3.231499 3.803260 7.391994 7.908061 4.803350 4.316856 5.608248 5.428814 5.345023 0.963792 1.578608 0.000000 4.724197 4.478576 5.679234 3.093653 4.764994 3.547573 3.903448 4.722626 2.504115 2.844796 3.424205 1.475929 3.974577 4.287217 4.414390 5.139675 2.838408 3.161782 3.580346 3.277146 3.959901 2.803435 3.136813 3.453346 0.000000 4.510432 4.157161 5.425584 3.482071 5.229917 2.576924 3.439967 4.230165 2.904088 2.929765 3.172228 2.011539 4.353534 4.471783 4.780598 5.604556 1.919286 2.346688 3.279279 2.735757 3.695074 3.083697 3.516594 3.813694 0.975363 0.000000 4.456043 4.130991 5.411037 3.763248 4.215075 3.927905 3.437151 4.206239 3.021102 3.314908 2.768329 2.067144 3.415071 3.826672 5.179839 5.829636 3.151324 3.173079 3.940274 3.679708 4.091431 1.859478 2.291726 2.476446 0.977743 1.552464 0.000000 7.398134 7.697842 8.138214 2.353239 7.403318 6.311063 7.984661 8.908135 3.325620 3.773862 7.818639 3.777158 6.992634 7.126330 0.963046 1.551243 5.938417 6.755965 4.822720 5.063308 5.689103 7.322411 7.195408 8.013428 4.827305 5.069269 5.684055 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:1.8419,-.48,2.0331;2.3591,.0664,1.406;2.3472,-.5332,2.8522;-3.0404,-.3902,.0329;1.0625,-3.3806,.3622;.4408,3.4065,-.2232;2.7829,.9587,-.1706;3.6848,1.2665,-.3168;-2.056,-.545,.0375;-1.571,-.0873,.8331;2.5745,.3201,-.893;-1.5768,-.1868,-.8144;1.1213,-2.4384,.1784;1.3867,-1.9847,.999;-4.6614,-.2383,.0311;-5.273,-.9818,.0683;.4407,2.4449,-.1581;1.3749,2.1513,-.1633;-.7025,.6931,1.748;-.3789,1.4805,1.2712;.1039,.2274,2.042;1.7384,-.8904,-1.8807;1.5552,-1.6198,-1.2357;2.1427,-1.2842,-2.6619;-.7175,.4605,-1.8247;-.3882,1.3025,-1.4588;.0833,-.0579,-2.0394;-5.1905,.5652,-.0126; 0.9308807 0.4789045 0.4693897 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= 321 321 321 321 321 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 -6.24193323e-02 2.33193375e-01 3.00725957e-02 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 0.003692097 0.001368192 -0.000855283 -0.001845334 -0.002914268 -0.000869892 -0.002854193 0.001646946 0.001215504 -0.001454344 0.000005158 -0.000844931 0.002488509 0.002603143 0.000417315 -0.000152304 -0.003204304 0.001719782 0.002597174 0.001660138 0.003089472 -0.002794996 -0.001675359 -0.000729055 0.001434589 0.001136518 0.000113185 0.001208120 0.000205534 -0.001026584 0.000350998 -0.000359409 -0.002442991 0.000395305 0.001442638 0.001067065 -0.000027185 -0.001337056 -0.001253064 -0.001978589 0.000555005 0.003292740 -0.002186413 -0.000959556 -0.000901610 0.000914560 0.002511547 0.003178193 0.003876524 0.003437579 -0.000176306 -0.003634249 -0.000316281 -0.001483031 0.000198604 0.000700570 0.000600639 -0.000656321 -0.002360426 0.000213184 -0.001780297 0.000597726 0.000132116 0.001056179 -0.001039987 0.001792181 -0.000302745 0.000603561 -0.001161718 -0.000318767 -0.000719639 -0.003056490 0.000540969 0.000085167 -0.000455596 -0.001243897 -0.001981904 0.001460117 -0.001147095 -0.000662664 -0.001532079 0.003623104 -0.001028566 -0.001502862 0.003876524 0.001749297 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.663168368421 -688.663169105373 -0.000000736952 -688.663169108881 -0.000000003509 -688.663169113008 -0.000000004126 -688.663169113266 -0.000000000258 -688.663169113274 -0.000000000008 -688.663169113 6 6.864412377664e+02 -2.837967131107e+03 8.518950199436e+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) PT34914.700S Tue Aug 1 13:05:56 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 -0.702458 0.359710 0.334520 0.531609 0.276072 0.341976 -0.697776 0.341703 -0.722792 0.454241 0.375978 0.453823 -0.554927 0.328439 -0.605247 0.312726 -0.716094 0.361059 -0.598650 0.337600 0.375869 -0.777965 0.424257 0.339170 -0.589372 0.329866 0.373621 0.313042 1.00000 -19.29971 -19.28120 -19.28113 -19.27564 -19.27353 -19.27144 -19.25649 -19.25645 -19.25638 -1.20657 -1.17622 -1.16876 -1.16350 -1.16164 -1.15767 -1.14645 -1.14238 -1.13776 -0.72246 -0.70230 -0.69674 -0.69147 -0.68900 -0.68730 -0.68121 -0.67011 -0.66967 -0.66380 -0.58407 -0.57025 -0.55709 -0.55164 -0.54887 -0.53162 -0.52669 -0.51721 -0.50382 -0.48086 -0.47318 -0.47138 -0.47011 -0.46804 -0.45852 -0.45357 -0.44961 -0.13234 -0.10595 -0.09189 -0.08731 -0.07903 -0.05704 -0.04276 -0.02747 -0.02340 -0.01472 -0.01153 -0.00292 0.00132 0.01217 0.01546 0.02089 0.02312 0.03427 0.04386 0.04803 0.05048 0.05921 0.06447 0.07257 0.07797 0.08230 0.09770 0.10448 0.10769 0.11026 0.11406 0.11995 0.12381 0.12528 0.12548 0.12797 0.13224 0.13949 0.14853 0.15368 0.16356 0.16618 0.17678 0.18772 0.19244 0.20785 0.23255 0.25056 0.25541 0.27620 0.30654 0.31797 0.32561 0.35399 0.35633 0.36409 0.37753 0.38461 0.39711 0.40393 0.42074 0.42255 0.42919 0.43419 0.44786 0.45741 0.46066 0.47471 0.49543 0.51980 0.53140 0.54560 0.55546 0.57538 0.77615 0.77731 0.78814 0.79928 0.81275 0.82318 0.84006 0.84132 0.84984 0.85212 0.86130 0.87446 0.88937 0.89358 0.90068 0.91004 0.91623 0.92083 0.93557 0.94187 0.94418 0.95874 0.96458 0.96990 0.98215 0.99716 1.05054 1.07597 1.09045 1.10640 1.11353 1.12961 1.13072 1.14080 1.15200 1.17064 1.17903 1.18916 1.20049 1.20508 1.23388 1.25327 1.26866 1.27325 1.29167 1.31139 1.32599 1.33690 1.36309 1.38133 1.38156 1.40215 1.41649 1.44282 1.45790 1.46240 1.47139 1.48292 1.50081 1.51212 1.54390 1.54787 1.55732 1.56873 1.58457 1.60071 1.65396 1.66446 1.67177 1.69679 1.73942 1.74657 1.81643 1.84110 1.89065 1.89371 1.90291 1.90672 1.92197 1.94003 1.97527 2.04551 2.06679 2.10885 2.12148 2.13509 2.14476 2.16472 2.18358 2.20112 2.21479 2.23712 2.25301 2.30433 2.34164 2.37654 2.39911 2.40228 2.42239 2.44377 2.46662 2.50075 2.50792 2.52749 2.53727 2.59585 2.63253 2.65385 2.66755 2.71093 2.72005 2.74138 2.91802 2.92166 2.93596 2.95016 2.95741 2.98644 2.99260 2.99583 3.00458 3.00689 3.01144 3.02462 3.03657 3.03712 3.07519 3.08595 3.13506 3.15287 3.16025 3.17133 3.18066 3.19469 3.20305 3.21776 3.23723 3.24537 3.47200 3.54814 3.54997 3.55283 3.56837 3.57477 3.58212 3.60786 3.63179 3.71949 3.73658 3.74418 3.75009 3.75635 3.76085 3.77603 3.79861 3.80599 3.83595 4.78834 4.83298 4.83974 4.86105 4.87480 4.87856 4.88967 4.91377 5.00492 5.20456 5.21505 5.24640 5.26356 5.29937 5.31647 5.33636 5.37095 5.48152 5.49652 5.50394 5.51964 5.53036 5.54140 5.55201 5.58123 5.64672 5.66724 49.70691 49.75464 49.76595 49.77234 49.78409 49.79058 49.80491 49.80954 49.82602 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 -0.696155 0.351801 0.338994 0.560500 0.338134 0.341712 -0.691761 0.337830 -0.688726 0.457172 0.367330 0.460901 -0.669682 0.352465 -0.629832 0.316328 -0.710422 0.356205 -0.615882 0.330772 0.376097 -0.737543 0.399816 0.344696 -0.609417 0.327211 0.373192 0.318265 1.00000 3.20994594e-01 6.45032980e-02 6.07909753e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8159 0.1640 0.1545 0.8464 7.1007 -32.9386 -48.7660 1.6679 0.0480 -1.0808 31.9687 -8.0706 -23.8980 1.6679 0.0480 -1.0808 -168.7067 4.5626 6.8042 15.3267 1.1331 0.8571 52.7386 -23.1602 -3.1522 2.4476 -103.9866 -320.9692 -511.9246 124.7095 -12.4108 -10.7920 -28.5317 18.0950 14.3373 -294.0049 -332.4461 -195.0016 -3.9636 -8.0761 -32.0272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6631691 4.842E-9 6.709E-6 16.8561796,-6.9731583,-9.8830214,7.9460278,13.3513937,-1.9679959 C01 [X(H19O9)] -0.3206173 -0.0812454 -0.038697 0.000011892 0.000002935 0.000005072 -0.000001990 -0.000005272 0.000005328 -0.000004078 -0.000001518 -0.000001448 -0.000009704 0.000007140 -0.000008845 -0.000004046 0.000004999 0.000007638 -0.000000222 -0.000000659 0.000000481 -0.000014972 0.000003927 0.000012561 0.000000243 0.000000843 -0.000005153 0.000009766 -0.000003917 0.000004747 -0.000007012 -0.000003049 0.000002079 0.000010877 -0.000005063 -0.000013136 -0.000005485 -0.000002670 -0.000002696 0.000008020 -0.000002220 -0.000010209 -0.000005765 -0.000000834 0.000000274 0.000001107 -0.000004094 0.000006736 0.000000191 0.000004876 -0.000004484 -0.000001385 0.000005894 0.000012407 0.000009588 0.000001574 -0.000013757 -0.000005238 0.000000495 0.000015099 0.000006116 -0.000005409 -0.000016319 0.000001275 0.000005219 -0.000007440 -0.000005840 0.000003246 0.000005352 0.000001001 -0.000004610 0.000002655 0.000000617 0.000000815 0.000000173 0.000018056 0.000007765 -0.000003813 -0.000005502 -0.000000540 0.000000750 -0.000011385 -0.000007019 0.000003817 0.000003876 -0.000002855 0.000002130 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:-2.4721,1.0917,.6194;-2.7147,.2222,.2393;-3.2647,1.4581,1.0276;2.7898,.8811,.9566;-.9314,2.8457,-1.903;-.4704,-3.0805,1.4825;-2.5017,-1.4002,-.646;-3.2793,-1.8948,-.9291;1.8988,.8389,.5123;1.1083,.7649,1.1811;-1.984,-1.1855,-1.4579;1.7923,.0226,-.1248;-.9578,1.9456,-1.5651;-1.5581,1.9266,-.7977;4.2599,1.0405,1.6378;4.8397,1.7972,1.499;-.4481,-2.2341,1.022;-1.2822,-2.1548,.5152;-.0968,.4093,1.9696;-.2366,-.5542,1.9039;-.928,.8073,1.6471;-.7568,-.5084,-2.542;-.8165,.4654,-2.3695;-.7858,-.6396,-3.4964;1.3894,-1.1858,-.8704;.897,-1.7731,-.2672;.7739,-.9976,-1.6064;4.719,.433,2.2274; Gaussian 16 GINC-CIBELES2-163 LAMSABHI Optimization basicity/ CONF8 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:-2.4721,1.0917,.6194;-2.7147,.2222,.2393;-3.2647,1.4581,1.0276;2.7898,.8811,.9566;-.9314,2.8457,-1.903;-.4704,-3.0805,1.4825;-2.5017,-1.4002,-.646;-3.2793,-1.8948,-.9291;1.8988,.8389,.5123;1.1083,.7649,1.1811;-1.984,-1.1855,-1.4579;1.7923,.0226,-.1248;-.9578,1.9456,-1.5651;-1.5581,1.9266,-.7977;4.2599,1.0405,1.6378;4.8397,1.7972,1.499;-.4481,-2.2341,1.022;-1.2822,-2.1548,.5152;-.0968,.4093,1.9696;-.2366,-.5542,1.9039;-.928,.8073,1.6471;-.7568,-.5084,-2.542;-.8165,.4654,-2.3695;-.7858,-.6396,-3.4964;1.3894,-1.1858,-.8704;.897,-1.7731,-.2672;.7739,-.9976,-1.6064;4.719,.433,2.2274; Optimization basicity/ CONF8 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/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 14 21 7 9 15 13 17 8 11 18 10 12 19 22 25 14 23 16 28 18 20 26 20 21 23 24 27 26 27 0.9794 0.9639 1.8817 1.8765 1.8604 0.9965 1.6281 0.9618 0.9638 0.9641 0.9865 1.8452 1.0382 1.0409 1.4834 1.772 1.4759 0.9745 1.6905 0.9634 0.963 0.9793 1.9091 1.9193 0.9758 0.9765 0.9908 0.9638 1.8595 0.9754 0.9777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 14 1 2 2 2 8 8 11 4 4 10 7 5 5 14 1 4 4 16 6 6 6 18 18 20 7 10 10 20 17 1 11 11 11 23 23 24 12 12 26 17 22 1 1 1 1 1 1 2 7 7 7 7 7 7 9 9 9 11 13 13 13 14 15 15 15 17 17 17 17 17 17 18 19 19 19 20 21 22 22 22 22 22 22 25 25 25 26 27 3 14 21 14 21 21 7 8 11 18 11 18 18 10 12 12 22 14 23 23 13 16 28 28 18 20 26 20 26 26 17 20 21 21 19 19 23 24 27 24 27 27 26 27 27 25 25 107.3493 102.8226 106.3657 123.3459 120.1506 94.5882 158.5057 119.6546 105.1873 97.6338 107.0502 120.5305 105.0766 113.3657 113.4279 105.0959 161.8201 108.1634 130.5389 114.1492 154.2796 124.0562 128.6756 107.2663 107.3735 123.6827 123.2397 105.1975 103.2929 91.2208 157.18 108.4997 114.7267 104.9644 156.3276 160.5942 103.1378 122.2069 99.3087 107.725 102.7417 119.156 108.5636 113.238 105.2858 156.0472 161.368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 A52 A53 A54 A55 9 9 9 13 9 9 9 13 4 10 12 23 4 10 12 23 15 19 25 22 15 19 25 22 6 11 1 2 6 11 1 2 -1 -1 -1 -1 -2 -2 -2 -2 183.5868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.6666 170.036 164.3275 179.9628 173.6775 186.2158 190.0995 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 14 21 2 3 21 2 3 14 1 1 1 10 10 12 12 2 8 18 2 8 11 4 4 12 12 4 4 10 10 7 7 7 5 23 5 5 5 14 14 14 6 20 26 6 18 26 6 18 20 10 21 10 20 11 23 24 12 27 12 26 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 25 25 25 25 2 2 2 14 14 14 21 21 21 7 7 7 15 15 15 15 11 11 11 18 18 18 19 19 19 19 25 25 25 25 22 22 22 14 14 22 22 22 22 22 22 18 18 18 20 20 20 26 26 26 20 20 21 21 27 27 27 26 26 27 27 7 7 7 13 13 13 19 19 19 8 11 18 16 28 16 28 22 22 22 17 17 17 20 21 20 21 26 27 26 27 23 24 27 1 1 11 24 27 11 24 27 7 7 7 19 19 19 25 25 25 17 17 1 1 25 25 25 17 17 22 22 -179.3863 49.1818 -49.5811 -37.4999 -158.5553 70.4491 25.1333 147.1383 -79.6768 -165.8652 -45.5895 62.3684 -120.0326 60.5212 118.4883 -60.958 45.3245 173.6039 -57.131 -58.5573 170.2504 49.4926 -95.8533 150.086 25.8276 -88.2331 95.7768 -150.4494 -26.0498 87.724 -54.3532 -175.4512 51.178 178.9789 25.2447 -142.4522 -11.5004 117.6056 5.8392 136.7909 -94.103 -175.997 50.5978 -44.3855 171.3309 -65.1035 39.0255 -170.6896 67.8655 -38.0643 -51.845 71.2478 79.7864 -39.205 -37.1154 68.7398 -172.3414 50.9737 -70.5771 -67.9135 50.545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00039 0.00039 0.00047 0.00051 0.00061 0.00066 0.00075 0.00094 0.00095 0.00121 0.00273 0.00309 0.00324 0.00488 0.00603 0.00631 0.00646 0.00698 0.00744 0.00794 0.00816 0.00859 0.00971 0.00995 0.01021 0.01138 0.01160 0.01213 0.01272 0.01318 0.01349 0.01372 0.01432 0.01548 0.01655 0.01701 0.01722 0.01774 0.01842 0.02071 0.02259 0.02302 0.02437 0.02619 0.02763 0.03021 0.03907 0.04044 0.04175 0.04414 0.05888 0.06031 0.06199 0.06266 0.06489 0.07456 0.08200 0.10390 0.30652 0.31087 0.39848 0.40931 0.42765 0.43095 0.43291 0.45565 0.45982 0.47292 0.47939 0.48578 0.53301 0.53405 0.53422 0.53451 0.53518 0.53989 0.54176 Angle between quadratic step and forces= 68.45 degrees. 1 2 0.00038917 0.00000027 0.00000060 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.85081 1.82150 3.55589 3.54615 3.51574 1.88304 3.07663 1.81750 1.82134 1.82193 1.86416 3.48696 1.96186 1.96710 2.80317 3.34862 2.78910 1.84156 3.19459 1.82056 1.81989 1.85056 3.60764 3.62693 1.84393 1.84523 1.87232 1.82130 3.51390 1.84317 1.84767 1.87360 1.79459 1.85643 2.15279 2.09702 1.65088 2.76645 2.08837 1.83586 1.70403 1.86838 2.10365 1.83393 1.97860 1.97969 1.83427 2.82429 1.88781 2.27833 1.99228 2.69269 2.16519 2.24581 1.87215 1.87402 2.15867 2.15094 1.83604 1.80280 1.59210 2.74331 1.89368 2.00236 1.83197 2.72843 2.80290 1.80009 2.13291 1.73326 1.88016 1.79318 2.07966 1.89479 1.97638 1.83758 2.72354 2.81640 3.20419 2.96124 2.96769 2.86806 3.14094 3.03124 3.25008 3.31786 -3.13088 0.85838 -0.86535 -0.65450 -2.76731 1.22957 0.43866 2.56805 -1.39062 -2.89489 -0.79569 1.08853 -2.09496 1.05629 2.06801 -1.06392 0.79106 3.02996 -0.99712 -1.02202 2.97143 0.86381 -1.67296 2.61950 0.45078 -1.53996 1.67162 -2.62584 -0.45466 1.53107 -0.94864 -3.06220 0.89323 3.12377 0.44060 -2.48626 -0.20072 2.05261 0.10191 2.38745 -1.64241 -3.07173 0.88310 -0.77467 2.99029 -1.13627 0.68112 -2.97910 1.18448 -0.66435 -0.90487 1.24351 1.39254 -0.68426 -0.64779 1.19974 -3.00793 0.88966 -1.23180 -1.18531 0.88218 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00013 -0.00013 0.00005 -0.00005 0.00031 0.00000 0.00000 0.00000 0.00004 -0.00016 0.00018 -0.00007 -0.00052 -0.00035 0.00023 0.00001 -0.00005 0.00001 0.00001 0.00002 -0.00158 0.00066 0.00006 0.00001 -0.00000 0.00000 -0.00017 -0.00002 0.00002 -0.00005 -0.00001 0.00011 -0.00018 0.00013 0.00002 0.00000 0.00014 0.00022 -0.00032 -0.00001 0.00028 -0.00036 0.00010 0.00004 0.00007 -0.00017 -0.00006 0.00049 -0.00026 0.00028 -0.00024 0.00023 0.00000 0.00000 -0.00025 0.00022 0.00028 -0.00017 -0.00007 0.00040 -0.00038 -0.00023 -0.00005 0.00118 -0.00033 0.00011 -0.00001 0.00015 -0.00002 0.00010 -0.00027 -0.00011 -0.00005 -0.00013 -0.00070 0.00042 -0.00007 0.00002 -0.00001 -0.00006 0.00012 0.00005 0.00003 -0.00022 -0.00117 -0.00091 -0.00097 -0.00058 -0.00038 -0.00046 -0.00117 -0.00106 -0.00119 0.00097 0.00122 0.00078 -0.00139 0.00041 -0.00156 0.00025 -0.00038 -0.00009 0.00002 0.00167 0.00158 0.00172 -0.00104 -0.00064 -0.00086 -0.00046 -0.00005 -0.00030 -0.00023 -0.00049 0.00003 -0.00003 0.00021 0.00077 0.00033 0.00013 0.00016 -0.00006 0.00033 0.00035 0.00014 -0.00220 -0.00209 -0.00203 0.00041 0.00050 0.00033 -0.00068 -0.00068 -0.00094 0.00031 -0.00019 0.00144 0.00207 -0.00111 -0.00092 -0.00103 0.00099 0.00118 0.00132 0.00107 0.00001 0.00001 -0.00013 -0.00013 0.00005 -0.00005 0.00031 0.00000 0.00000 0.00000 0.00004 -0.00016 0.00018 -0.00007 -0.00052 -0.00035 0.00023 0.00001 -0.00005 0.00001 0.00001 0.00002 -0.00158 0.00066 0.00006 0.00001 -0.00000 0.00000 -0.00017 -0.00002 0.00002 -0.00005 -0.00001 0.00011 -0.00018 0.00013 0.00002 0.00000 0.00014 0.00022 -0.00032 -0.00001 0.00028 -0.00036 0.00010 0.00004 0.00007 -0.00017 -0.00006 0.00049 -0.00026 0.00028 -0.00024 0.00023 0.00000 0.00000 -0.00025 0.00022 0.00028 -0.00017 -0.00007 0.00040 -0.00038 -0.00023 -0.00005 0.00118 -0.00033 0.00011 -0.00001 0.00015 -0.00002 0.00010 -0.00027 -0.00011 -0.00005 -0.00013 -0.00070 0.00042 -0.00007 0.00002 -0.00002 -0.00006 0.00012 0.00005 0.00003 -0.00022 -0.00117 -0.00091 -0.00097 -0.00058 -0.00038 -0.00046 -0.00117 -0.00106 -0.00119 0.00097 0.00122 0.00078 -0.00139 0.00041 -0.00156 0.00025 -0.00038 -0.00009 0.00002 0.00167 0.00158 0.00172 -0.00104 -0.00064 -0.00086 -0.00046 -0.00005 -0.00030 -0.00023 -0.00049 0.00003 -0.00003 0.00021 0.00077 0.00033 0.00013 0.00016 -0.00006 0.00033 0.00035 0.00014 -0.00220 -0.00209 -0.00203 0.00041 0.00050 0.00033 -0.00068 -0.00068 -0.00094 0.00031 -0.00020 0.00144 0.00207 -0.00111 -0.00092 -0.00103 0.00099 0.00118 0.00132 0.00107 1.85082 1.82150 3.55576 3.54602 3.51579 1.88299 3.07694 1.81750 1.82134 1.82193 1.86420 3.48679 1.96204 1.96703 2.80265 3.34827 2.78933 1.84158 3.19454 1.82056 1.81990 1.85057 3.60605 3.62759 1.84399 1.84523 1.87232 1.82131 3.51374 1.84315 1.84769 1.87355 1.79458 1.85655 2.15261 2.09716 1.65090 2.76645 2.08851 1.83608 1.70371 1.86836 2.10393 1.83357 1.97870 1.97973 1.83434 2.82412 1.88774 2.27883 1.99202 2.69297 2.16494 2.24604 1.87215 1.87402 2.15843 2.15116 1.83632 1.80263 1.59203 2.74371 1.89330 2.00212 1.83193 2.72961 2.80257 1.80021 2.13290 1.73342 1.88013 1.79328 2.07940 1.89468 1.97633 1.83746 2.72284 2.81682 3.20413 2.96126 2.96767 2.86799 3.14106 3.03130 3.25010 3.31764 -3.13205 0.85747 -0.86632 -0.65508 -2.76769 1.22911 0.43748 2.56699 -1.39181 -2.89392 -0.79446 1.08932 -2.09636 1.05671 2.06645 -1.06367 0.79068 3.02987 -0.99711 -1.02034 2.97301 0.86553 -1.67400 2.61885 0.44991 -1.54042 1.67157 -2.62614 -0.45489 1.53059 -0.94861 -3.06223 0.89343 3.12454 0.44093 -2.48613 -0.20056 2.05255 0.10224 2.38780 -1.64227 -3.07392 0.88101 -0.77671 2.99070 -1.13577 0.68145 -2.97978 1.18380 -0.66529 -0.90456 1.24331 1.39398 -0.68219 -0.64889 1.19882 -3.00895 0.89065 -1.23062 -1.18400 0.88325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.001673 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.734905e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 14 21 7 9 15 13 17 8 11 18 10 12 19 22 25 14 23 16 28 18 20 26 20 21 23 24 27 26 27 0.9794 0.9639 1.8817 1.8765 1.8604 0.9965 1.6281 0.9618 0.9638 0.9641 0.9865 1.8452 1.0382 1.0409 1.4834 1.772 1.4759 0.9745 1.6905 0.9634 0.963 0.9793 1.9091 1.9193 0.9758 0.9765 0.9908 0.9638 1.8595 0.9754 0.9777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 14 1 2 2 2 8 8 11 4 4 10 7 5 5 14 1 4 4 16 6 6 6 18 18 20 7 10 10 20 17 1 11 11 11 23 23 24 12 12 26 17 22 1 1 1 1 1 1 2 7 7 7 7 7 7 9 9 9 11 13 13 13 14 15 15 15 17 17 17 17 17 17 18 19 19 19 20 21 22 22 22 22 22 22 25 25 25 26 27 3 14 21 14 21 21 7 8 11 18 11 18 18 10 12 12 22 14 23 23 13 16 28 28 18 20 26 20 26 26 17 20 21 21 19 19 23 24 27 24 27 27 26 27 27 25 25 107.3493 102.8226 106.3657 123.3459 120.1506 94.5882 158.5057 119.6546 105.1873 97.6338 107.0502 120.5305 105.0766 113.3657 113.4279 105.0959 161.8201 108.1634 130.5389 114.1492 154.2796 124.0562 128.6756 107.2663 107.3735 123.6827 123.2397 105.1975 103.2929 91.2208 157.18 108.4997 114.7267 104.9644 156.3276 160.5942 103.1378 122.2069 99.3087 107.725 102.7417 119.156 108.5636 113.238 105.2858 156.0472 161.368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 9 9 9 13 9 9 9 4 10 12 23 4 10 12 15 19 25 22 15 19 25 6 11 1 2 6 11 1 -1 -1 -1 -1 -2 -2 -2 183.5868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.6666 170.036 164.3275 179.9628 173.6775 186.2158 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 14 21 2 3 21 2 3 14 1 1 1 10 10 12 12 2 8 18 2 8 11 4 4 12 12 4 4 10 10 7 7 7 5 23 5 5 5 14 14 14 6 20 26 6 18 26 6 18 20 10 21 10 20 11 23 24 12 27 12 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 25 25 25 2 2 2 14 14 14 21 21 21 7 7 7 15 15 15 15 11 11 11 18 18 18 19 19 19 19 25 25 25 25 22 22 22 14 14 22 22 22 22 22 22 18 18 18 20 20 20 26 26 26 20 20 21 21 27 27 27 26 26 27 7 7 7 13 13 13 19 19 19 8 11 18 16 28 16 28 22 22 22 17 17 17 20 21 20 21 26 27 26 27 23 24 27 1 1 11 24 27 11 24 27 7 7 7 19 19 19 25 25 25 17 17 1 1 25 25 25 17 17 22 -179.3863 49.1818 -49.5811 -37.4999 -158.5553 70.4491 25.1333 147.1383 -79.6768 -165.8652 -45.5895 62.3684 -120.0326 60.5212 118.4883 -60.958 45.3245 173.6039 -57.131 -58.5573 170.2504 49.4926 -95.8533 150.086 25.8276 -88.2331 95.7768 -150.4494 -26.0498 87.724 -54.3532 -175.4512 51.178 178.9789 25.2447 -142.4522 -11.5004 117.6056 5.8392 136.7909 -94.103 -175.997 50.5978 -44.3855 171.3309 -65.1035 39.0255 -170.6896 67.8655 -38.0643 -51.845 71.2478 79.7864 -39.205 -37.1154 68.7398 -172.3414 50.9737 -70.5771 -67.9135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 610.9929285244 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) -0.0252242407 0.000000 0.979408 0.000000 0.963895 1.565681 0.000000 5.276927 5.589964 6.082362 0.000000 3.436968 3.827781 3.994763 5.087670 0.000000 4.707302 4.182107 5.349170 5.157471 6.840573 0.000000 2.794878 1.860450 3.398951 5.980937 4.698173 3.388179 0.000000 3.459534 2.483094 3.882118 6.935052 5.378950 3.887319 0.964125 0.000000 4.379606 4.662557 5.226040 0.996464 4.227451 4.681482 5.071431 6.030242 0.000000 3.638957 3.974512 4.430302 1.700382 4.242908 4.167725 4.588856 5.547790 1.038170 0.000000 3.120724 2.322928 3.847928 5.734930 4.190085 3.811466 0.986471 1.568564 4.801700 4.508963 0.000000 4.458944 4.526059 5.381650 1.703331 4.307039 4.163211 4.553446 5.481267 1.040947 1.650534 4.182949 0.000000 2.791873 3.051663 3.504562 4.640707 0.961780 5.898029 3.797695 4.532406 3.701424 3.633812 3.296773 3.651743 0.000000 1.881695 2.306087 2.542417 4.803629 1.568132 5.608339 3.461337 4.193221 3.853542 3.517852 3.209795 3.911949 0.974513 0.000000 6.808800 7.160283 7.560835 1.628085 6.538046 6.275506 7.542591 8.487863 2.623338 3.196376 7.316032 3.198728 6.188838 6.369141 0.000000 7.398245 7.818920 8.125171 2.309876 6.780738 7.210362 8.289699 9.243593 3.246590 3.884559 8.012625 3.882318 6.559019 6.798749 0.963397 0.000000 3.914052 3.432741 4.643915 4.493567 5.881609 0.963812 2.773963 3.455104 3.900127 3.382509 3.099706 3.380365 4.941926 4.674946 5.767708 6.666254 0.000000 3.459221 2.788936 4.152787 5.098295 5.565561 1.565747 1.845217 2.478273 4.368230 3.831778 2.307572 3.821431 4.609352 4.296252 6.494982 7.352810 0.979272 0.000000 2.816271 3.143666 3.467497 3.095327 4.650838 3.543341 3.987378 4.882624 2.508174 1.483371 4.225268 2.846879 3.949198 3.477965 4.414589 5.149389 2.829988 3.177275 0.000000 3.058852 3.084586 3.739894 3.480852 5.151161 2.571849 3.513997 4.368201 2.904713 2.017682 3.841020 2.926538 4.336245 3.898663 4.778256 5.609047 1.909078 2.362990 0.975765 0.000000 1.876542 2.348696 2.503502 3.782117 4.093705 3.918057 3.550701 4.412096 3.046318 2.089398 3.837608 3.339989 3.408080 2.761722 5.193130 5.853903 3.141837 3.190685 0.976452 1.548428 0.000000 3.936637 3.478912 4.785292 5.171922 3.418860 4.784789 2.726668 3.299501 4.265702 4.354483 1.772013 3.552833 2.648916 3.100645 6.710946 7.277741 3.971825 3.511887 4.651106 4.476470 4.394207 0.000000 3.473686 3.235398 4.303397 4.923453 2.428244 5.246963 3.048031 3.702796 3.977048 4.049832 2.218064 3.469917 1.690504 2.270560 6.492951 6.980719 4.350282 3.924756 4.398743 4.431410 4.032624 0.990790 0.000000 4.772909 4.291696 5.568835 5.909825 3.834993 5.553971 3.412826 3.792634 5.046053 5.238257 2.426813 4.295655 3.231499 3.803260 7.391994 7.908061 4.803350 4.316856 5.608248 5.428814 5.345023 0.963792 1.578608 0.000000 4.724197 4.478576 5.679234 3.093653 4.764994 3.547573 3.903448 4.722626 2.504115 2.844796 3.424205 1.475929 3.974577 4.287217 4.414390 5.139675 2.838408 3.161782 3.580346 3.277146 3.959901 2.803435 3.136813 3.453346 0.000000 4.510432 4.157161 5.425584 3.482071 5.229917 2.576924 3.439967 4.230165 2.904088 2.929765 3.172228 2.011539 4.353534 4.471783 4.780598 5.604556 1.919286 2.346688 3.279279 2.735757 3.695074 3.083697 3.516594 3.813694 0.975363 0.000000 4.456043 4.130991 5.411037 3.763248 4.215075 3.927905 3.437151 4.206239 3.021102 3.314908 2.768329 2.067144 3.415071 3.826672 5.179839 5.829636 3.151324 3.173079 3.940274 3.679708 4.091431 1.859478 2.291726 2.476446 0.977743 1.552464 0.000000 7.398134 7.697842 8.138214 2.353239 7.403318 6.311063 7.984661 8.908135 3.325620 3.773862 7.818639 3.777158 6.992634 7.126330 0.963046 1.551243 5.938417 6.755965 4.822720 5.063308 5.689103 7.322411 7.195408 8.013428 4.827305 5.069269 5.684055 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:1.8419,-.48,2.0331;2.3591,.0664,1.406;2.3472,-.5332,2.8522;-3.0404,-.3902,.0329;1.0625,-3.3806,.3622;.4408,3.4065,-.2232;2.7829,.9587,-.1706;3.6848,1.2665,-.3168;-2.056,-.545,.0375;-1.571,-.0873,.8331;2.5745,.3201,-.893;-1.5768,-.1868,-.8144;1.1213,-2.4384,.1784;1.3867,-1.9847,.999;-4.6614,-.2383,.0311;-5.273,-.9818,.0683;.4407,2.4449,-.1581;1.3749,2.1513,-.1633;-.7025,.6931,1.748;-.3789,1.4805,1.2712;.1039,.2274,2.042;1.7384,-.8904,-1.8807;1.5552,-1.6198,-1.2357;2.1427,-1.2842,-2.6619;-.7175,.4605,-1.8247;-.3882,1.3025,-1.4588;.0833,-.0579,-2.0394;-5.1905,.5652,-.0126; 0.9308807 0.4789045 0.4693897 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 -688.663169113282 -688.663169113 1 6.864412357011e+02 -2.837967110977e+03 8.518950018784e+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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. 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= 3.57D+01 1.07D+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= 1.42D+00 2.28D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.20D-02 1.37D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.58D-05 6.50D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.28D-08 2.69D-05. 53 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.82D-11 4.79D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.77D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 477 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.630 1.918 73.267 -0.178 -0.004 72.488 89.598 2.442 88.265 -0.273 -0.104 85.592 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3832S Tue Aug 1 13:13:56 2023 -19.29971 -19.28120 -19.28113 -19.27564 -19.27353 -19.27144 -19.25649 -19.25645 -19.25638 -1.20657 -1.17622 -1.16876 -1.16350 -1.16164 -1.15767 -1.14645 -1.14238 -1.13776 -0.72246 -0.70230 -0.69674 -0.69147 -0.68900 -0.68730 -0.68121 -0.67011 -0.66967 -0.66380 -0.58407 -0.57025 -0.55709 -0.55164 -0.54887 -0.53162 -0.52669 -0.51721 -0.50382 -0.48086 -0.47318 -0.47138 -0.47011 -0.46804 -0.45852 -0.45357 -0.44961 -0.13234 -0.10595 -0.09189 -0.08731 -0.07903 -0.05704 -0.04276 -0.02747 -0.02340 -0.01472 -0.01153 -0.00292 0.00132 0.01217 0.01546 0.02089 0.02312 0.03427 0.04386 0.04803 0.05048 0.05921 0.06447 0.07257 0.07797 0.08230 0.09770 0.10448 0.10769 0.11026 0.11406 0.11995 0.12381 0.12528 0.12548 0.12797 0.13224 0.13949 0.14853 0.15368 0.16356 0.16618 0.17678 0.18772 0.19244 0.20785 0.23255 0.25056 0.25541 0.27620 0.30654 0.31797 0.32561 0.35399 0.35633 0.36409 0.37753 0.38461 0.39711 0.40393 0.42074 0.42255 0.42919 0.43419 0.44786 0.45741 0.46066 0.47471 0.49543 0.51980 0.53140 0.54560 0.55546 0.57538 0.77615 0.77731 0.78814 0.79928 0.81275 0.82318 0.84006 0.84132 0.84984 0.85212 0.86130 0.87446 0.88937 0.89358 0.90068 0.91004 0.91623 0.92083 0.93557 0.94187 0.94418 0.95874 0.96458 0.96990 0.98215 0.99716 1.05054 1.07597 1.09045 1.10640 1.11353 1.12961 1.13072 1.14080 1.15200 1.17064 1.17903 1.18916 1.20049 1.20508 1.23388 1.25327 1.26866 1.27325 1.29167 1.31139 1.32599 1.33690 1.36309 1.38133 1.38156 1.40215 1.41649 1.44282 1.45790 1.46240 1.47139 1.48292 1.50081 1.51212 1.54390 1.54787 1.55732 1.56873 1.58457 1.60071 1.65396 1.66446 1.67177 1.69679 1.73942 1.74657 1.81643 1.84110 1.89065 1.89371 1.90291 1.90672 1.92197 1.94003 1.97527 2.04551 2.06679 2.10885 2.12148 2.13509 2.14476 2.16472 2.18358 2.20112 2.21479 2.23712 2.25301 2.30433 2.34164 2.37654 2.39911 2.40228 2.42239 2.44377 2.46662 2.50075 2.50792 2.52749 2.53727 2.59585 2.63253 2.65385 2.66755 2.71093 2.72005 2.74138 2.91802 2.92166 2.93596 2.95016 2.95741 2.98644 2.99260 2.99583 3.00458 3.00689 3.01144 3.02462 3.03657 3.03712 3.07519 3.08595 3.13506 3.15287 3.16025 3.17133 3.18066 3.19469 3.20305 3.21776 3.23723 3.24537 3.47200 3.54814 3.54997 3.55283 3.56837 3.57477 3.58212 3.60786 3.63179 3.71949 3.73658 3.74418 3.75009 3.75635 3.76085 3.77603 3.79861 3.80599 3.83595 4.78834 4.83298 4.83974 4.86105 4.87480 4.87856 4.88967 4.91377 5.00492 5.20456 5.21505 5.24640 5.26356 5.29937 5.31647 5.33636 5.37095 5.48152 5.49652 5.50394 5.51964 5.53036 5.54140 5.55201 5.58123 5.64672 5.66724 49.70691 49.75464 49.76595 49.77234 49.78409 49.79058 49.80491 49.80954 49.82602 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 -0.696155 0.351801 0.338994 0.560500 0.338134 0.341712 -0.691760 0.337830 -0.688726 0.457172 0.367330 0.460901 -0.669682 0.352465 -0.629832 0.316328 -0.710422 0.356205 -0.615883 0.330772 0.376097 -0.737544 0.399816 0.344696 -0.609417 0.327211 0.373192 0.318265 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 -0.005360 0.013399 0.789847 0.020917 0.004761 -0.012505 0.090986 0.006968 0.090987 1.00000 3.20994628e-01 6.45032895e-02 6.07911040e-02 8.06303814e+01 1.91825131e+00 7.32674639e+01 -1.77966401e-01 -4.24926131e-03 7.24878536e+01 -3.4110 -1.0661 -0.0010 -0.0005 0.0011 4.1602 33.6874 40.8393 43.9214 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 33.6867 40.8378 43.9198 49.6509 53.4562 74.8526 82.7273 84.5573 108.2496 127.0418 153.7265 159.6139 181.3890 188.3679 197.5159 199.6009 215.3808 224.6545 234.7851 254.8946 268.9319 291.9581 333.5102 338.9251 344.9409 353.9967 365.3599 389.4425 410.7253 426.2257 502.4578 523.5007 540.5493 549.2341 593.8394 632.7008 633.2635 649.6256 694.4571 720.7275 726.0705 791.9469 819.6436 821.8478 847.8229 959.4150 981.4356 1094.7203 1384.3760 1631.2168 1636.5607 1637.4010 1638.2914 1648.1839 1661.0599 1663.6016 1709.1746 1712.8877 1780.7670 2407.1959 2628.5569 3235.5666 3308.2886 3409.6732 3512.4085 3566.0721 3581.4239 3596.1094 3615.2612 3644.3508 3660.9219 3815.7555 3851.8428 3857.2500 3858.2699 3860.8557 3888.8262 3911.8481 4.7579 1.7910 2.1524 3.8654 3.9274 5.8518 5.9856 6.1775 5.4006 6.1801 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9.3944 9.5470 9.7757 6.1297 7.7196 4.1920 8.3790 0.3845 1.7505 0.3805 0.0916 0.5188 4.0545 14.8219 241.8823 3.7713 8.1618 10.3270 86.0077 28.0734 19.7904 23.2433 20.8199 40.6168 26.6955 70.5503 29.9410 39.6335 5.7182 6.9356 7.1827 106.9405 43.4825 88.5568 101.8475 67.6967 110.8529 118.6278 80.9462 118.5510 83.7173 21.6849 122.8069 333.3706 203.5462 125.1557 38.6545 218.6203 162.1711 128.6329 11.8666 247.0403 54.5605 41.9776 71.1832 46.5017 175.9333 57.3170 39.4242 48.6454 180.6392 104.3758 1853.3484 2459.4997 1483.2748 736.7349 691.9565 228.1415 838.2544 224.7890 457.8034 161.6158 714.5181 777.0540 42.4793 77.7271 145.1530 150.1744 77.3906 132.6901 149.0476 0.04 0.01 -0.01 0.00 0.05 -0.01 0.04 0.06 -0.01 -0.06 0.05 -0.00 0.35 -0.08 -0.00 -0.19 -0.06 0.00 -0.05 0.08 -0.01 -0.07 0.13 -0.01 -0.08 -0.07 0.01 -0.05 -0.10 0.01 -0.02 0.07 -0.00 -0.04 -0.11 0.01 0.25 -0.07 -0.00 0.19 -0.04 -0.00 -0.04 0.32 -0.02 -0.16 0.42 -0.01 -0.13 -0.06 0.00 -0.12 -0.00 -0.00 -0.03 -0.12 0.01 -0.05 -0.11 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.6631691 1.471E-9 6.709E-6 0.2383651 0.2605289 -688.4026402 -688.401696 -688.4755501 16.8561802,-6.9731576,-9.8830226,7.946029,13.351392,-1.9679964 C01 [X(H19O9)] -0.3206174 -0.0812453 -0.0386969 -0.6243914 0.0325643 -0.0408983 0.0677491 -0.7746337 -0.012442 -0.0403052 -0.0034168 -0.782779 0.2316837 -0.0309927 0.003102 -0.0319458 0.6332657 0.1837387 0.0030833 0.191571 0.3980156 0.2466563 -0.0156499 0.0138793 -0.0644661 0.3218952 0.0120559 -0.0056408 -0.0007396 0.3323569 1.1289417 0.1800736 0.3582256 0.1330618 0.3033982 0.0392501 0.3849676 0.064418 0.4152992 0.3373933 0.0550126 0.02649 0.0255241 0.2462856 -0.0122649 0.037055 -0.0501374 0.3184035 0.2826173 -0.073143 0.0139054 -0.0315013 0.2788585 0.0090119 -0.0079435 -0.0132847 0.3308354 -0.7606204 0.0195152 0.0745983 0.0361795 -0.7789219 0.0647322 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6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-2.4721,1.0917,.6194;-2.7147,.2222,.2393;-3.2647,1.4581,1.0276;2.7898,.8811,.9566;-.9314,2.8457,-1.903;-.4704,-3.0805,1.4825;-2.5017,-1.4002,-.646;-3.2793,-1.8948,-.9291;1.8988,.8389,.5123;1.1083,.7649,1.1811;-1.984,-1.1855,-1.4579;1.7923,.0226,-.1248;-.9578,1.9456,-1.5651;-1.5581,1.9266,-.7977;4.2599,1.0405,1.6378;4.8397,1.7972,1.499;-.4481,-2.2341,1.022;-1.2822,-2.1548,.5152;-.0968,.4093,1.9696;-.2366,-.5542,1.9039;-.928,.8073,1.6471;-.7568,-.5084,-2.542;-.8165,.4654,-2.3695;-.7858,-.6396,-3.4964;1.3894,-1.1858,-.8704;.897,-1.7731,-.2672;.7739,-.9976,-1.6064;4.719,.433,2.2274; 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/ CONF8 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 45 610.9929285244 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) -0.0252242407 0.000000 0.979408 0.000000 0.963895 1.565681 0.000000 5.276927 5.589964 6.082362 0.000000 3.436968 3.827781 3.994763 5.087670 0.000000 4.707302 4.182107 5.349170 5.157471 6.840573 0.000000 2.794878 1.860450 3.398951 5.980937 4.698173 3.388179 0.000000 3.459534 2.483094 3.882118 6.935052 5.378950 3.887319 0.964125 0.000000 4.379606 4.662557 5.226040 0.996464 4.227451 4.681482 5.071431 6.030242 0.000000 3.638957 3.974512 4.430302 1.700382 4.242908 4.167725 4.588856 5.547790 1.038170 0.000000 3.120724 2.322928 3.847928 5.734930 4.190085 3.811466 0.986471 1.568564 4.801700 4.508963 0.000000 4.458944 4.526059 5.381650 1.703331 4.307039 4.163211 4.553446 5.481267 1.040947 1.650534 4.182949 0.000000 2.791873 3.051663 3.504562 4.640707 0.961780 5.898029 3.797695 4.532406 3.701424 3.633812 3.296773 3.651743 0.000000 1.881695 2.306087 2.542417 4.803629 1.568132 5.608339 3.461337 4.193221 3.853542 3.517852 3.209795 3.911949 0.974513 0.000000 6.808800 7.160283 7.560835 1.628085 6.538046 6.275506 7.542591 8.487863 2.623338 3.196376 7.316032 3.198728 6.188838 6.369141 0.000000 7.398245 7.818920 8.125171 2.309876 6.780738 7.210362 8.289699 9.243593 3.246590 3.884559 8.012625 3.882318 6.559019 6.798749 0.963397 0.000000 3.914052 3.432741 4.643915 4.493567 5.881609 0.963812 2.773963 3.455104 3.900127 3.382509 3.099706 3.380365 4.941926 4.674946 5.767708 6.666254 0.000000 3.459221 2.788936 4.152787 5.098295 5.565561 1.565747 1.845217 2.478273 4.368230 3.831778 2.307572 3.821431 4.609352 4.296252 6.494982 7.352810 0.979272 0.000000 2.816271 3.143666 3.467497 3.095327 4.650838 3.543341 3.987378 4.882624 2.508174 1.483371 4.225268 2.846879 3.949198 3.477965 4.414589 5.149389 2.829988 3.177275 0.000000 3.058852 3.084586 3.739894 3.480852 5.151161 2.571849 3.513997 4.368201 2.904713 2.017682 3.841020 2.926538 4.336245 3.898663 4.778256 5.609047 1.909078 2.362990 0.975765 0.000000 1.876542 2.348696 2.503502 3.782117 4.093705 3.918057 3.550701 4.412096 3.046318 2.089398 3.837608 3.339989 3.408080 2.761722 5.193130 5.853903 3.141837 3.190685 0.976452 1.548428 0.000000 3.936637 3.478912 4.785292 5.171922 3.418860 4.784789 2.726668 3.299501 4.265702 4.354483 1.772013 3.552833 2.648916 3.100645 6.710946 7.277741 3.971825 3.511887 4.651106 4.476470 4.394207 0.000000 3.473686 3.235398 4.303397 4.923453 2.428244 5.246963 3.048031 3.702796 3.977048 4.049832 2.218064 3.469917 1.690504 2.270560 6.492951 6.980719 4.350282 3.924756 4.398743 4.431410 4.032624 0.990790 0.000000 4.772909 4.291696 5.568835 5.909825 3.834993 5.553971 3.412826 3.792634 5.046053 5.238257 2.426813 4.295655 3.231499 3.803260 7.391994 7.908061 4.803350 4.316856 5.608248 5.428814 5.345023 0.963792 1.578608 0.000000 4.724197 4.478576 5.679234 3.093653 4.764994 3.547573 3.903448 4.722626 2.504115 2.844796 3.424205 1.475929 3.974577 4.287217 4.414390 5.139675 2.838408 3.161782 3.580346 3.277146 3.959901 2.803435 3.136813 3.453346 0.000000 4.510432 4.157161 5.425584 3.482071 5.229917 2.576924 3.439967 4.230165 2.904088 2.929765 3.172228 2.011539 4.353534 4.471783 4.780598 5.604556 1.919286 2.346688 3.279279 2.735757 3.695074 3.083697 3.516594 3.813694 0.975363 0.000000 4.456043 4.130991 5.411037 3.763248 4.215075 3.927905 3.437151 4.206239 3.021102 3.314908 2.768329 2.067144 3.415071 3.826672 5.179839 5.829636 3.151324 3.173079 3.940274 3.679708 4.091431 1.859478 2.291726 2.476446 0.977743 1.552464 0.000000 7.398134 7.697842 8.138214 2.353239 7.403318 6.311063 7.984661 8.908135 3.325620 3.773862 7.818639 3.777158 6.992634 7.126330 0.963046 1.551243 5.938417 6.755965 4.822720 5.063308 5.689103 7.322411 7.195408 8.013428 4.827305 5.069269 5.684055 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:1.8419,-.48,2.0331;2.3591,.0664,1.406;2.3472,-.5332,2.8522;-3.0404,-.3902,.0329;1.0625,-3.3806,.3622;.4408,3.4065,-.2232;2.7829,.9587,-.1706;3.6848,1.2665,-.3168;-2.056,-.545,.0375;-1.571,-.0873,.8331;2.5745,.3201,-.893;-1.5768,-.1868,-.8144;1.1213,-2.4384,.1784;1.3867,-1.9847,.999;-4.6614,-.2383,.0311;-5.273,-.9818,.0683;.4407,2.4449,-.1581;1.3749,2.1513,-.1633;-.7025,.6931,1.748;-.3789,1.4805,1.2712;.1039,.2274,2.042;1.7384,-.8904,-1.8807;1.5552,-1.6198,-1.2357;2.1427,-1.2842,-2.6619;-.7175,.4605,-1.8247;-.3882,1.3025,-1.4588;.0833,-.0579,-2.0394;-5.1905,.5652,-.0126; 0.9308807 0.4789045 0.4693897 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 -688.663169113267 -688.663169113 1 6.864412384885e+02 -2.837967112353e+03 8.518950004678e+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. PT51.800S Tue Aug 1 13:14:03 2023 -19.29971 -19.28120 -19.28113 -19.27564 -19.27353 -19.27144 -19.25649 -19.25645 -19.25638 -1.20657 -1.17622 -1.16876 -1.16350 -1.16164 -1.15767 -1.14645 -1.14238 -1.13776 -0.72246 -0.70230 -0.69674 -0.69147 -0.68900 -0.68730 -0.68121 -0.67011 -0.66967 -0.66380 -0.58407 -0.57025 -0.55709 -0.55164 -0.54887 -0.53162 -0.52669 -0.51721 -0.50382 -0.48086 -0.47318 -0.47138 -0.47011 -0.46804 -0.45852 -0.45357 -0.44961 -0.13234 -0.10595 -0.09189 -0.08731 -0.07903 -0.05704 -0.04276 -0.02747 -0.02340 -0.01472 -0.01153 -0.00292 0.00132 0.01217 0.01546 0.02089 0.02312 0.03427 0.04386 0.04803 0.05048 0.05921 0.06447 0.07257 0.07797 0.08230 0.09770 0.10448 0.10769 0.11026 0.11406 0.11995 0.12381 0.12528 0.12548 0.12797 0.13224 0.13949 0.14853 0.15368 0.16356 0.16618 0.17678 0.18772 0.19244 0.20785 0.23255 0.25056 0.25541 0.27620 0.30654 0.31797 0.32561 0.35399 0.35633 0.36409 0.37753 0.38461 0.39711 0.40393 0.42074 0.42255 0.42919 0.43419 0.44786 0.45741 0.46066 0.47471 0.49543 0.51980 0.53140 0.54560 0.55546 0.57538 0.77615 0.77731 0.78814 0.79928 0.81275 0.82318 0.84006 0.84132 0.84984 0.85212 0.86130 0.87446 0.88937 0.89358 0.90068 0.91004 0.91623 0.92083 0.93557 0.94187 0.94418 0.95874 0.96458 0.96990 0.98215 0.99716 1.05054 1.07597 1.09045 1.10640 1.11353 1.12961 1.13072 1.14080 1.15200 1.17064 1.17903 1.18916 1.20049 1.20508 1.23388 1.25327 1.26866 1.27325 1.29167 1.31139 1.32599 1.33690 1.36309 1.38133 1.38156 1.40215 1.41649 1.44282 1.45790 1.46240 1.47139 1.48292 1.50081 1.51212 1.54390 1.54787 1.55732 1.56873 1.58457 1.60071 1.65396 1.66446 1.67177 1.69679 1.73942 1.74657 1.81643 1.84110 1.89065 1.89371 1.90291 1.90672 1.92197 1.94003 1.97527 2.04551 2.06679 2.10885 2.12148 2.13509 2.14476 2.16472 2.18358 2.20112 2.21479 2.23712 2.25301 2.30433 2.34164 2.37654 2.39911 2.40228 2.42239 2.44377 2.46662 2.50075 2.50792 2.52749 2.53727 2.59585 2.63253 2.65385 2.66755 2.71093 2.72005 2.74138 2.91802 2.92166 2.93596 2.95016 2.95741 2.98644 2.99260 2.99583 3.00458 3.00689 3.01144 3.02462 3.03657 3.03712 3.07519 3.08595 3.13506 3.15287 3.16025 3.17133 3.18066 3.19469 3.20305 3.21776 3.23723 3.24537 3.47200 3.54814 3.54997 3.55283 3.56837 3.57477 3.58212 3.60786 3.63179 3.71949 3.73658 3.74418 3.75009 3.75635 3.76085 3.77603 3.79861 3.80599 3.83595 4.78834 4.83298 4.83974 4.86105 4.87480 4.87856 4.88967 4.91377 5.00492 5.20456 5.21505 5.24640 5.26356 5.29937 5.31647 5.33636 5.37095 5.48152 5.49652 5.50394 5.51964 5.53036 5.54140 5.55201 5.58123 5.64672 5.66724 49.70691 49.75464 49.76595 49.77234 49.78409 49.79058 49.80491 49.80955 49.82602 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 -0.696155 0.351801 0.338994 0.560500 0.338134 0.341712 -0.691761 0.337830 -0.688726 0.457172 0.367330 0.460901 -0.669682 0.352465 -0.629832 0.316328 -0.710422 0.356205 -0.615882 0.330772 0.376097 -0.737543 0.399816 0.344696 -0.609417 0.327211 0.373193 0.318265 1.00000 0.8159 0.1640 0.1545 0.8464 7.1007 -32.9386 -48.7660 1.6679 0.0480 -1.0808 31.9687 -8.0707 -23.8980 1.6679 0.0480 -1.0808 -168.7067 4.5626 6.8042 15.3267 1.1331 0.8571 52.7386 -23.1602 -3.1522 2.4476 -103.9865 -320.9692 -511.9246 124.7095 -12.4108 -10.7920 -28.5317 18.0950 14.3373 -294.0049 -332.4461 -195.0016 -3.9636 -8.0761 -32.0272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-163 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF8 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6631691 RMSD=1.990e-09 Dipole=-0.3206173,-0.0812453,-0.038697 Quadrupole=16.8561787,-6.9731579,-9.8830208,7.9460281,13.3513948,-1.9679951 PG=C01 [X(H19O9)] 0 -2.4721431333 1.0917008864 0.6193668978 0 -2.7146788513 0.2222457203 0.2392829646 0 -3.2647267236 1.4581183682 1.0275862706 0 2.7897860372 0.8810886982 0.9565613499 0 -0.9314328526 2.8456814007 -1.903035042 0 -0.4704403841 -3.0804539312 1.4825005174 0 -2.5016553897 -1.40015099 -0.6459980475 0 -3.2792930737 -1.8947929283 -0.9290973148 0 1.8988493609 0.8389072989 0.5122712754 0 1.1083077167 0.7648881012 1.1811228702 0 -1.9840070722 -1.1855354188 -1.4578517257 0 1.7922935103 0.0226007016 -0.1248002086 0 -0.957752023 1.9455989587 -1.5651313506 0 -1.5581008972 1.9266392746 -0.7977354444 0 4.2598591513 1.0404822516 1.6378389257 0 4.8396681269 1.7972301013 1.4989577295 0 -0.4480564859 -2.2340737298 1.0219872853 0 -1.2822470651 -2.1547609392 0.5152229321 0 -0.0967568832 0.4092909143 1.9696402497 0 -0.2365893364 -0.5541624621 1.9038943988 0 -0.9280253643 0.8073082194 1.6470984595 0 -0.7567754002 -0.508391106 -2.5420136117 0 -0.8164874844 0.4654279922 -2.3694587415 0 -0.7857897976 -0.6395981809 -3.4963922333 0 1.3894337887 -1.1857523273 -0.8704220681 0 0.8969926975 -1.7730744975 -0.2671915185 0 0.7739336403 -0.9975744477 -1.6064447488 0 4.71901196 0.4329818132 2.2273970706 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:-2.4721,1.0917,.6194;-2.7147,.2222,.2393;-3.2647,1.4581,1.0276;2.7898,.8811,.9566;-.9314,2.8457,-1.903;-.4704,-3.0805,1.4825;-2.5017,-1.4002,-.646;-3.2793,-1.8948,-.9291;1.8988,.8389,.5123;1.1083,.7649,1.1811;-1.984,-1.1855,-1.4579;1.7923,.0226,-.1248;-.9578,1.9456,-1.5651;-1.5581,1.9266,-.7977;4.2599,1.0405,1.6378;4.8397,1.7972,1.499;-.4481,-2.2341,1.022;-1.2822,-2.1548,.5152;-.0968,.4093,1.9696;-.2366,-.5542,1.9039;-.928,.8073,1.6471;-.7568,-.5084,-2.542;-.8165,.4654,-2.3695;-.7858,-.6396,-3.4964;1.3894,-1.1858,-.8704;.897,-1.7731,-.2672;.7739,-.9976,-1.6064;4.719,.433,2.2274; 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/ CONF8 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 45 610.9929285244 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) -0.0252242407 0.000000 0.979408 0.000000 0.963895 1.565681 0.000000 5.276927 5.589964 6.082362 0.000000 3.436968 3.827781 3.994763 5.087670 0.000000 4.707302 4.182107 5.349170 5.157471 6.840573 0.000000 2.794878 1.860450 3.398951 5.980937 4.698173 3.388179 0.000000 3.459534 2.483094 3.882118 6.935052 5.378950 3.887319 0.964125 0.000000 4.379606 4.662557 5.226040 0.996464 4.227451 4.681482 5.071431 6.030242 0.000000 3.638957 3.974512 4.430302 1.700382 4.242908 4.167725 4.588856 5.547790 1.038170 0.000000 3.120724 2.322928 3.847928 5.734930 4.190085 3.811466 0.986471 1.568564 4.801700 4.508963 0.000000 4.458944 4.526059 5.381650 1.703331 4.307039 4.163211 4.553446 5.481267 1.040947 1.650534 4.182949 0.000000 2.791873 3.051663 3.504562 4.640707 0.961780 5.898029 3.797695 4.532406 3.701424 3.633812 3.296773 3.651743 0.000000 1.881695 2.306087 2.542417 4.803629 1.568132 5.608339 3.461337 4.193221 3.853542 3.517852 3.209795 3.911949 0.974513 0.000000 6.808800 7.160283 7.560835 1.628085 6.538046 6.275506 7.542591 8.487863 2.623338 3.196376 7.316032 3.198728 6.188838 6.369141 0.000000 7.398245 7.818920 8.125171 2.309876 6.780738 7.210362 8.289699 9.243593 3.246590 3.884559 8.012625 3.882318 6.559019 6.798749 0.963397 0.000000 3.914052 3.432741 4.643915 4.493567 5.881609 0.963812 2.773963 3.455104 3.900127 3.382509 3.099706 3.380365 4.941926 4.674946 5.767708 6.666254 0.000000 3.459221 2.788936 4.152787 5.098295 5.565561 1.565747 1.845217 2.478273 4.368230 3.831778 2.307572 3.821431 4.609352 4.296252 6.494982 7.352810 0.979272 0.000000 2.816271 3.143666 3.467497 3.095327 4.650838 3.543341 3.987378 4.882624 2.508174 1.483371 4.225268 2.846879 3.949198 3.477965 4.414589 5.149389 2.829988 3.177275 0.000000 3.058852 3.084586 3.739894 3.480852 5.151161 2.571849 3.513997 4.368201 2.904713 2.017682 3.841020 2.926538 4.336245 3.898663 4.778256 5.609047 1.909078 2.362990 0.975765 0.000000 1.876542 2.348696 2.503502 3.782117 4.093705 3.918057 3.550701 4.412096 3.046318 2.089398 3.837608 3.339989 3.408080 2.761722 5.193130 5.853903 3.141837 3.190685 0.976452 1.548428 0.000000 3.936637 3.478912 4.785292 5.171922 3.418860 4.784789 2.726668 3.299501 4.265702 4.354483 1.772013 3.552833 2.648916 3.100645 6.710946 7.277741 3.971825 3.511887 4.651106 4.476470 4.394207 0.000000 3.473686 3.235398 4.303397 4.923453 2.428244 5.246963 3.048031 3.702796 3.977048 4.049832 2.218064 3.469917 1.690504 2.270560 6.492951 6.980719 4.350282 3.924756 4.398743 4.431410 4.032624 0.990790 0.000000 4.772909 4.291696 5.568835 5.909825 3.834993 5.553971 3.412826 3.792634 5.046053 5.238257 2.426813 4.295655 3.231499 3.803260 7.391994 7.908061 4.803350 4.316856 5.608248 5.428814 5.345023 0.963792 1.578608 0.000000 4.724197 4.478576 5.679234 3.093653 4.764994 3.547573 3.903448 4.722626 2.504115 2.844796 3.424205 1.475929 3.974577 4.287217 4.414390 5.139675 2.838408 3.161782 3.580346 3.277146 3.959901 2.803435 3.136813 3.453346 0.000000 4.510432 4.157161 5.425584 3.482071 5.229917 2.576924 3.439967 4.230165 2.904088 2.929765 3.172228 2.011539 4.353534 4.471783 4.780598 5.604556 1.919286 2.346688 3.279279 2.735757 3.695074 3.083697 3.516594 3.813694 0.975363 0.000000 4.456043 4.130991 5.411037 3.763248 4.215075 3.927905 3.437151 4.206239 3.021102 3.314908 2.768329 2.067144 3.415071 3.826672 5.179839 5.829636 3.151324 3.173079 3.940274 3.679708 4.091431 1.859478 2.291726 2.476446 0.977743 1.552464 0.000000 7.398134 7.697842 8.138214 2.353239 7.403318 6.311063 7.984661 8.908135 3.325620 3.773862 7.818639 3.777158 6.992634 7.126330 0.963046 1.551243 5.938417 6.755965 4.822720 5.063308 5.689103 7.322411 7.195408 8.013428 4.827305 5.069269 5.684055 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:1.8419,-.48,2.0331;2.3591,.0664,1.406;2.3472,-.5332,2.8522;-3.0404,-.3902,.0329;1.0625,-3.3806,.3622;.4408,3.4065,-.2232;2.7829,.9587,-.1706;3.6848,1.2665,-.3168;-2.056,-.545,.0375;-1.571,-.0873,.8331;2.5745,.3201,-.893;-1.5768,-.1868,-.8144;1.1213,-2.4384,.1784;1.3867,-1.9847,.999;-4.6614,-.2383,.0311;-5.273,-.9818,.0683;.4407,2.4449,-.1581;1.3749,2.1513,-.1633;-.7025,.6931,1.748;-.3789,1.4805,1.2712;.1039,.2274,2.042;1.7384,-.8904,-1.8807;1.5552,-1.6198,-1.2357;2.1427,-1.2842,-2.6619;-.7175,.4605,-1.8247;-.3882,1.3025,-1.4588;.0833,-.0579,-2.0394;-5.1905,.5652,-.0126; 0.9308807 0.4789045 0.4693897 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 -688.663169113267 -688.663169113 1 6.864412384885e+02 -2.837967112353e+03 8.518950004678e+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. PT1542.800S Tue Aug 1 13:17:42 2023 -19.29971 -19.28120 -19.28113 -19.27564 -19.27353 -19.27144 -19.25649 -19.25645 -19.25638 -1.20657 -1.17622 -1.16876 -1.16350 -1.16164 -1.15767 -1.14645 -1.14238 -1.13776 -0.72246 -0.70230 -0.69674 -0.69147 -0.68900 -0.68730 -0.68121 -0.67011 -0.66967 -0.66380 -0.58407 -0.57025 -0.55709 -0.55164 -0.54887 -0.53162 -0.52669 -0.51721 -0.50382 -0.48086 -0.47318 -0.47138 -0.47011 -0.46804 -0.45852 -0.45357 -0.44961 -0.13234 -0.10595 -0.09189 -0.08731 -0.07903 -0.05704 -0.04276 -0.02747 -0.02340 -0.01472 -0.01153 -0.00292 0.00132 0.01217 0.01546 0.02089 0.02312 0.03427 0.04386 0.04803 0.05048 0.05921 0.06447 0.07257 0.07797 0.08230 0.09770 0.10448 0.10769 0.11026 0.11406 0.11995 0.12381 0.12528 0.12548 0.12797 0.13224 0.13949 0.14853 0.15368 0.16356 0.16618 0.17678 0.18772 0.19244 0.20785 0.23255 0.25056 0.25541 0.27620 0.30654 0.31797 0.32561 0.35399 0.35633 0.36409 0.37753 0.38461 0.39711 0.40393 0.42074 0.42255 0.42919 0.43419 0.44786 0.45741 0.46066 0.47471 0.49543 0.51980 0.53140 0.54560 0.55546 0.57538 0.77615 0.77731 0.78814 0.79928 0.81275 0.82318 0.84006 0.84132 0.84984 0.85212 0.86130 0.87446 0.88937 0.89358 0.90068 0.91004 0.91623 0.92083 0.93557 0.94187 0.94418 0.95874 0.96458 0.96990 0.98215 0.99716 1.05054 1.07597 1.09045 1.10640 1.11353 1.12961 1.13072 1.14080 1.15200 1.17064 1.17903 1.18916 1.20049 1.20508 1.23388 1.25327 1.26866 1.27325 1.29167 1.31139 1.32599 1.33690 1.36309 1.38133 1.38156 1.40215 1.41649 1.44282 1.45790 1.46240 1.47139 1.48292 1.50081 1.51212 1.54390 1.54787 1.55732 1.56873 1.58457 1.60071 1.65396 1.66446 1.67177 1.69679 1.73942 1.74657 1.81643 1.84110 1.89065 1.89371 1.90291 1.90672 1.92197 1.94003 1.97527 2.04551 2.06679 2.10885 2.12148 2.13509 2.14476 2.16472 2.18358 2.20112 2.21479 2.23712 2.25301 2.30433 2.34164 2.37654 2.39911 2.40228 2.42239 2.44377 2.46662 2.50075 2.50792 2.52749 2.53727 2.59585 2.63253 2.65385 2.66755 2.71093 2.72005 2.74138 2.91802 2.92166 2.93596 2.95016 2.95741 2.98644 2.99260 2.99583 3.00458 3.00689 3.01144 3.02462 3.03657 3.03712 3.07519 3.08595 3.13506 3.15287 3.16025 3.17133 3.18066 3.19469 3.20305 3.21776 3.23723 3.24537 3.47200 3.54814 3.54997 3.55283 3.56837 3.57477 3.58212 3.60786 3.63179 3.71949 3.73658 3.74418 3.75009 3.75635 3.76085 3.77603 3.79861 3.80599 3.83595 4.78834 4.83298 4.83974 4.86105 4.87480 4.87856 4.88967 4.91377 5.00492 5.20456 5.21505 5.24640 5.26356 5.29937 5.31647 5.33636 5.37095 5.48152 5.49652 5.50394 5.51964 5.53036 5.54140 5.55201 5.58123 5.64672 5.66724 49.70691 49.75464 49.76595 49.77234 49.78409 49.79058 49.80491 49.80955 49.82602 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 -0.696155 0.351801 0.338994 0.560500 0.338134 0.341712 -0.691761 0.337830 -0.688726 0.457172 0.367330 0.460901 -0.669682 0.352465 -0.629832 0.316328 -0.710422 0.356205 -0.615882 0.330772 0.376097 -0.737543 0.399816 0.344696 -0.609417 0.327211 0.373193 0.318265 1.00000 0.8159 0.1640 0.1545 0.8464 7.1007 -32.9386 -48.7660 1.6679 0.0480 -1.0808 31.9687 -8.0707 -23.8980 1.6679 0.0480 -1.0808 -168.7067 4.5626 6.8042 15.3267 1.1331 0.8571 52.7386 -23.1602 -3.1522 2.4476 -103.9865 -320.9692 -511.9246 124.7095 -12.4108 -10.7920 -28.5317 18.0950 14.3373 -294.0049 -332.4461 -195.0016 -3.9636 -8.0761 -32.0272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-163 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF8 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6631691 RMSD=1.990e-09 Dipole=-0.3206173,-0.0812453,-0.038697 Quadrupole=16.8561787,-6.9731579,-9.8830208,7.9460281,13.3513948,-1.9679951 PG=C01 [X(H19O9)] 0 -2.4721431333 1.0917008864 0.6193668978 0 -2.7146788513 0.2222457203 0.2392829646 0 -3.2647267236 1.4581183682 1.0275862706 0 2.7897860372 0.8810886982 0.9565613499 0 -0.9314328526 2.8456814007 -1.903035042 0 -0.4704403841 -3.0804539312 1.4825005174 0 -2.5016553897 -1.40015099 -0.6459980475 0 -3.2792930737 -1.8947929283 -0.9290973148 0 1.8988493609 0.8389072989 0.5122712754 0 1.1083077167 0.7648881012 1.1811228702 0 -1.9840070722 -1.1855354188 -1.4578517257 0 1.7922935103 0.0226007016 -0.1248002086 0 -0.957752023 1.9455989587 -1.5651313506 0 -1.5581008972 1.9266392746 -0.7977354444 0 4.2598591513 1.0404822516 1.6378389257 0 4.8396681269 1.7972301013 1.4989577295 0 -0.4480564859 -2.2340737298 1.0219872853 0 -1.2822470651 -2.1547609392 0.5152229321 0 -0.0967568832 0.4092909143 1.9696402497 0 -0.2365893364 -0.5541624621 1.9038943988 0 -0.9280253643 0.8073082194 1.6470984595 0 -0.7567754002 -0.508391106 -2.5420136117 0 -0.8164874844 0.4654279922 -2.3694587415 0 -0.7857897976 -0.6395981809 -3.4963922333 0 1.3894337887 -1.1857523273 -0.8704220681 0 0.8969926975 -1.7730744975 -0.2671915185 0 0.7739336403 -0.9975744477 -1.6064447488 0 4.71901196 0.4329818132 2.2273970706 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:-2.4721,1.0917,.6194;-2.7147,.2222,.2393;-3.2647,1.4581,1.0276;2.7898,.8811,.9566;-.9314,2.8457,-1.903;-.4704,-3.0805,1.4825;-2.5017,-1.4002,-.646;-3.2793,-1.8948,-.9291;1.8988,.8389,.5123;1.1083,.7649,1.1811;-1.984,-1.1855,-1.4579;1.7923,.0226,-.1248;-.9578,1.9456,-1.5651;-1.5581,1.9266,-.7977;4.2599,1.0405,1.6378;4.8397,1.7972,1.499;-.4481,-2.2341,1.022;-1.2822,-2.1548,.5152;-.0968,.4093,1.9696;-.2366,-.5542,1.9039;-.928,.8073,1.6471;-.7568,-.5084,-2.542;-.8165,.4654,-2.3695;-.7858,-.6396,-3.4964;1.3894,-1.1858,-.8704;.897,-1.7731,-.2672;.7739,-.9976,-1.6064;4.719,.433,2.2274; 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/ CONF8 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 45 610.9929285244 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) -0.0252242407 0.000000 0.979408 0.000000 0.963895 1.565681 0.000000 5.276927 5.589964 6.082362 0.000000 3.436968 3.827781 3.994763 5.087670 0.000000 4.707302 4.182107 5.349170 5.157471 6.840573 0.000000 2.794878 1.860450 3.398951 5.980937 4.698173 3.388179 0.000000 3.459534 2.483094 3.882118 6.935052 5.378950 3.887319 0.964125 0.000000 4.379606 4.662557 5.226040 0.996464 4.227451 4.681482 5.071431 6.030242 0.000000 3.638957 3.974512 4.430302 1.700382 4.242908 4.167725 4.588856 5.547790 1.038170 0.000000 3.120724 2.322928 3.847928 5.734930 4.190085 3.811466 0.986471 1.568564 4.801700 4.508963 0.000000 4.458944 4.526059 5.381650 1.703331 4.307039 4.163211 4.553446 5.481267 1.040947 1.650534 4.182949 0.000000 2.791873 3.051663 3.504562 4.640707 0.961780 5.898029 3.797695 4.532406 3.701424 3.633812 3.296773 3.651743 0.000000 1.881695 2.306087 2.542417 4.803629 1.568132 5.608339 3.461337 4.193221 3.853542 3.517852 3.209795 3.911949 0.974513 0.000000 6.808800 7.160283 7.560835 1.628085 6.538046 6.275506 7.542591 8.487863 2.623338 3.196376 7.316032 3.198728 6.188838 6.369141 0.000000 7.398245 7.818920 8.125171 2.309876 6.780738 7.210362 8.289699 9.243593 3.246590 3.884559 8.012625 3.882318 6.559019 6.798749 0.963397 0.000000 3.914052 3.432741 4.643915 4.493567 5.881609 0.963812 2.773963 3.455104 3.900127 3.382509 3.099706 3.380365 4.941926 4.674946 5.767708 6.666254 0.000000 3.459221 2.788936 4.152787 5.098295 5.565561 1.565747 1.845217 2.478273 4.368230 3.831778 2.307572 3.821431 4.609352 4.296252 6.494982 7.352810 0.979272 0.000000 2.816271 3.143666 3.467497 3.095327 4.650838 3.543341 3.987378 4.882624 2.508174 1.483371 4.225268 2.846879 3.949198 3.477965 4.414589 5.149389 2.829988 3.177275 0.000000 3.058852 3.084586 3.739894 3.480852 5.151161 2.571849 3.513997 4.368201 2.904713 2.017682 3.841020 2.926538 4.336245 3.898663 4.778256 5.609047 1.909078 2.362990 0.975765 0.000000 1.876542 2.348696 2.503502 3.782117 4.093705 3.918057 3.550701 4.412096 3.046318 2.089398 3.837608 3.339989 3.408080 2.761722 5.193130 5.853903 3.141837 3.190685 0.976452 1.548428 0.000000 3.936637 3.478912 4.785292 5.171922 3.418860 4.784789 2.726668 3.299501 4.265702 4.354483 1.772013 3.552833 2.648916 3.100645 6.710946 7.277741 3.971825 3.511887 4.651106 4.476470 4.394207 0.000000 3.473686 3.235398 4.303397 4.923453 2.428244 5.246963 3.048031 3.702796 3.977048 4.049832 2.218064 3.469917 1.690504 2.270560 6.492951 6.980719 4.350282 3.924756 4.398743 4.431410 4.032624 0.990790 0.000000 4.772909 4.291696 5.568835 5.909825 3.834993 5.553971 3.412826 3.792634 5.046053 5.238257 2.426813 4.295655 3.231499 3.803260 7.391994 7.908061 4.803350 4.316856 5.608248 5.428814 5.345023 0.963792 1.578608 0.000000 4.724197 4.478576 5.679234 3.093653 4.764994 3.547573 3.903448 4.722626 2.504115 2.844796 3.424205 1.475929 3.974577 4.287217 4.414390 5.139675 2.838408 3.161782 3.580346 3.277146 3.959901 2.803435 3.136813 3.453346 0.000000 4.510432 4.157161 5.425584 3.482071 5.229917 2.576924 3.439967 4.230165 2.904088 2.929765 3.172228 2.011539 4.353534 4.471783 4.780598 5.604556 1.919286 2.346688 3.279279 2.735757 3.695074 3.083697 3.516594 3.813694 0.975363 0.000000 4.456043 4.130991 5.411037 3.763248 4.215075 3.927905 3.437151 4.206239 3.021102 3.314908 2.768329 2.067144 3.415071 3.826672 5.179839 5.829636 3.151324 3.173079 3.940274 3.679708 4.091431 1.859478 2.291726 2.476446 0.977743 1.552464 0.000000 7.398134 7.697842 8.138214 2.353239 7.403318 6.311063 7.984661 8.908135 3.325620 3.773862 7.818639 3.777158 6.992634 7.126330 0.963046 1.551243 5.938417 6.755965 4.822720 5.063308 5.689103 7.322411 7.195408 8.013428 4.827305 5.069269 5.684055 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:1.8419,-.48,2.0331;2.3591,.0664,1.406;2.3472,-.5332,2.8522;-3.0404,-.3902,.0329;1.0625,-3.3806,.3622;.4408,3.4065,-.2232;2.7829,.9587,-.1706;3.6848,1.2665,-.3168;-2.056,-.545,.0375;-1.571,-.0873,.8331;2.5745,.3201,-.893;-1.5768,-.1868,-.8144;1.1213,-2.4384,.1784;1.3867,-1.9847,.999;-4.6614,-.2383,.0311;-5.273,-.9818,.0683;.4407,2.4449,-.1581;1.3749,2.1513,-.1633;-.7025,.6931,1.748;-.3789,1.4805,1.2712;.1039,.2274,2.042;1.7384,-.8904,-1.8807;1.5552,-1.6198,-1.2357;2.1427,-1.2842,-2.6619;-.7175,.4605,-1.8247;-.3882,1.3025,-1.4588;.0833,-.0579,-2.0394;-5.1905,.5652,-.0126; 0.9308807 0.4789045 0.4693897 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= 1.83D-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= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.671005059116 -688.689664549706 -0.018659490589 -688.689759033373 -0.000094483667 -688.689805779198 -0.000046745826 -688.689816250082 -0.000010470884 -688.689816415689 -0.000000165606 -688.689816465678 -0.000000049989 -688.689816467858 -0.000000002180 -688.689816467906 -0.000000000049 -688.689816468 9 6.863711585533e+02 -2.837987622677e+03 8.519589433719e+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. PT1202.700S Tue Aug 1 13:20:13 2023 -19.30054 -19.28140 -19.27955 -19.27453 -19.27251 -19.27052 -19.25737 -19.25735 -19.25615 -1.20653 -1.17417 -1.16811 -1.16170 -1.16004 -1.15590 -1.14583 -1.14143 -1.13664 -0.72220 -0.70017 -0.69671 -0.69070 -0.68729 -0.68535 -0.67925 -0.66931 -0.66871 -0.66324 -0.58403 -0.57018 -0.55697 -0.55151 -0.54827 -0.53185 -0.52726 -0.51785 -0.50490 -0.47986 -0.47455 -0.47099 -0.46957 -0.46768 -0.46004 -0.45507 -0.45019 -0.13274 -0.10701 -0.09272 -0.08825 -0.07962 -0.05771 -0.04366 -0.02919 -0.02532 -0.01496 -0.01151 -0.00365 0.00089 0.01154 0.01430 0.01974 0.02194 0.03308 0.04159 0.04636 0.04823 0.05778 0.06262 0.07013 0.07528 0.08055 0.09347 0.10006 0.10280 0.10851 0.11226 0.11690 0.12062 0.12156 0.12291 0.12515 0.12903 0.13536 0.14232 0.14982 0.15666 0.16082 0.17002 0.18315 0.18875 0.19891 0.22601 0.23821 0.24275 0.25804 0.29027 0.30436 0.31189 0.32793 0.33586 0.34788 0.35090 0.35938 0.36001 0.36533 0.37059 0.37555 0.38701 0.39044 0.39811 0.40300 0.41446 0.41994 0.43186 0.44600 0.45718 0.46590 0.47374 0.49119 0.49856 0.50514 0.51142 0.51655 0.52163 0.52312 0.53188 0.55171 0.55994 0.57281 0.58691 0.59878 0.62422 0.62815 0.62891 0.64388 0.65000 0.65946 0.69242 0.69624 0.70243 0.70717 0.71331 0.72125 0.73386 0.73885 0.74259 0.74683 0.75287 0.75687 0.75955 0.77255 0.77773 0.79141 0.80101 0.80787 0.81387 0.83660 0.83823 0.84202 0.84513 0.85736 0.86337 0.86389 0.86773 0.87378 0.89350 0.89440 0.90627 0.90961 0.91424 0.93790 0.94636 0.95127 0.95698 0.97572 0.97931 0.98939 0.99792 1.00421 1.01750 1.01878 1.02502 1.04044 1.04648 1.04974 1.05133 1.06780 1.07508 1.08601 1.09421 1.09860 1.10129 1.11665 1.12247 1.13331 1.14357 1.15203 1.16667 1.17870 1.18230 1.19618 1.20402 1.21188 1.21861 1.24223 1.26126 1.26729 1.27813 1.28190 1.28460 1.31413 1.31705 1.32905 1.34705 1.35198 1.36109 1.37042 1.37745 1.38354 1.38594 1.39266 1.42272 1.43574 1.45439 1.47045 1.48469 1.49889 1.52176 1.52570 1.53581 1.54641 1.56603 1.59799 1.61329 1.62225 1.62943 1.66710 1.69735 1.71834 1.72169 1.78439 1.81368 1.82379 1.86332 1.87923 1.91233 1.93358 1.96011 1.99518 2.00742 2.02779 2.09120 2.10778 2.11181 2.11956 2.13734 2.20427 2.54821 2.56879 2.57826 2.59095 2.60017 2.61312 2.63090 2.64263 2.64758 2.65188 2.67656 2.72513 2.78445 2.81168 2.81904 2.84028 2.86359 2.89699 2.90405 2.91479 2.95489 2.96122 3.01151 3.02786 3.04501 3.05990 3.07495 3.08214 3.10605 3.10901 3.14038 3.14962 3.15284 3.16232 3.16637 3.18616 3.19045 3.19877 3.20716 3.21373 3.22354 3.25630 3.26553 3.27564 3.27961 3.28936 3.29388 3.30523 3.31013 3.32365 3.32395 3.33220 3.34179 3.35819 3.36939 3.38327 3.39267 3.40106 3.40821 3.42729 3.42908 3.43591 3.45908 3.50957 3.56011 3.63412 3.65973 3.70232 3.70739 3.72165 3.75191 3.77882 3.80320 3.80812 3.85241 3.86852 3.86917 3.87777 3.88728 3.90855 3.93538 3.93713 3.95666 3.98335 3.99400 4.00952 4.01519 4.03432 4.04043 4.05065 4.10104 4.12703 4.16400 4.19987 4.21617 4.23825 4.24259 4.24643 4.25422 4.27128 4.28611 4.30794 4.43799 4.47949 4.49081 4.50400 4.51386 4.52531 4.53442 4.57365 4.60992 4.64854 4.66497 4.67676 4.68529 4.69391 4.70121 4.71896 4.73370 4.76654 4.83540 4.83826 4.94780 4.95291 4.96880 4.98542 4.98703 5.01339 5.02068 5.02402 5.03973 5.05358 5.06812 5.07923 5.09251 5.09278 5.09637 5.09974 5.10915 5.11945 5.12781 5.13278 5.14928 5.15630 5.17266 5.18977 5.19677 5.20539 5.22238 5.22800 5.23630 5.24512 5.24879 5.26546 5.28963 5.30857 5.31697 5.31987 5.32371 5.32861 5.35337 5.37222 5.38064 5.39419 5.39803 5.42478 5.43135 5.43343 5.43942 5.44541 5.45786 5.46653 5.47110 5.48243 5.49398 5.52583 5.54675 5.58012 5.58946 5.59669 5.60252 5.62465 5.63367 5.64124 5.64197 5.64529 5.65076 5.66988 5.67913 5.68939 5.70713 5.75317 6.57484 6.60326 6.81324 6.83034 6.83061 6.83575 6.85847 6.86135 6.87210 6.87529 6.88561 6.89640 6.90517 6.91601 6.92336 6.95266 6.97244 6.99199 7.03526 14.18415 14.19903 14.22134 14.22298 14.22864 14.23098 14.23762 14.24030 14.24456 14.25714 14.27633 14.29269 14.29706 14.29898 14.30131 14.30562 14.31597 14.31743 14.33254 14.33624 14.34275 14.34929 14.35077 14.35949 14.36358 14.38093 14.41568 14.53259 14.53591 14.53767 14.54564 14.54938 14.55480 14.57120 14.58096 14.72623 14.73445 14.90044 14.90390 14.91394 14.92209 14.93547 14.94355 14.94978 14.95156 49.83766 49.85768 49.86747 49.87946 49.89456 49.91937 49.94374 49.95240 49.98303 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 -0.654806 0.366993 0.297655 0.522656 0.270064 0.298034 -0.685466 0.294989 -0.770764 0.555975 0.404208 0.556006 -0.593041 0.338095 -0.495576 0.251780 -0.650716 0.370705 -0.665719 0.325880 0.368616 -0.718872 0.430634 0.295945 -0.657406 0.319504 0.373852 0.250777 1.00000 0.5575 0.1432 0.1405 0.5925 6.1130 -33.0918 -48.1333 1.7526 0.0245 -1.0080 31.1503 -8.0544 -23.0959 1.7526 0.0245 -1.0080 -165.3222 4.7045 6.6680 14.0949 1.3614 0.7739 51.1122 -22.6817 -3.1981 2.4586 -140.9823 -324.5060 -505.9782 124.5268 -12.4284 -10.4802 -27.3948 17.7651 13.9422 -294.3332 -331.4906 -195.3766 -3.6422 -8.0032 -32.5653 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-163 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF8 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6898165 RMSD=7.284e-09 Dipole=-0.2253314,-0.0590117,-0.0094816 Quadrupole=16.4458542,-6.8572582,-9.588596,7.7984394,12.925768,-1.7864773 PG=C01 [X(H19O9)] 0 -2.4721431333 1.0917008864 0.6193668978 0 -2.7146788513 0.2222457203 0.2392829646 0 -3.2647267236 1.4581183682 1.0275862706 0 2.7897860372 0.8810886982 0.9565613499 0 -0.9314328526 2.8456814007 -1.903035042 0 -0.4704403841 -3.0804539312 1.4825005174 0 -2.5016553897 -1.40015099 -0.6459980475 0 -3.2792930737 -1.8947929283 -0.9290973148 0 1.8988493609 0.8389072989 0.5122712754 0 1.1083077167 0.7648881012 1.1811228702 0 -1.9840070722 -1.1855354188 -1.4578517257 0 1.7922935103 0.0226007016 -0.1248002086 0 -0.957752023 1.9455989587 -1.5651313506 0 -1.5581008972 1.9266392746 -0.7977354444 0 4.2598591513 1.0404822516 1.6378389257 0 4.8396681269 1.7972301013 1.4989577295 0 -0.4480564859 -2.2340737298 1.0219872853 0 -1.2822470651 -2.1547609392 0.5152229321 0 -0.0967568832 0.4092909143 1.9696402497 0 -0.2365893364 -0.5541624621 1.9038943988 0 -0.9280253643 0.8073082194 1.6470984595 0 -0.7567754002 -0.508391106 -2.5420136117 0 -0.8164874844 0.4654279922 -2.3694587415 0 -0.7857897976 -0.6395981809 -3.4963922333 0 1.3894337887 -1.1857523273 -0.8704220681 0 0.8969926975 -1.7730744975 -0.2671915185 0 0.7739336403 -0.9975744477 -1.6064447488 0 4.71901196 0.4329818132 2.2273970706