Gaussian 16 GINC-CIBELES2-143 LAMSABHI Optimization basicity/ CONF146 water 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 scrf=(smd,Solvent=Water) 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:-1.2524,-1.0019,-.0273;-.3069,-1.2399,.0136;-1.7115,-1.7706,-.4355;1.7339,.0806,.7682;3.1555,-.4716,-2.4187;-1.677,-.5564,1.5828;-2.509,-3.1178,-1.1704;-3.0675,-2.7624,-1.8696;1.7966,1.0642,.9986;1.0489,1.2969,1.7061;-3.1324,-3.461,-.5225;1.5797,1.5411,.1171;2.1942,-.4891,-2.3664;1.9441,.4321,-2.183;1.5171,-1.3334,.0851;2.0513,-2.0658,.4116;-1.8315,-.206,2.49;-2.669,.2647,2.4309;.0481,1.6359,2.6576;.43,1.5697,3.5402;-.6735,.9468,2.6256;-1.3327,1.314,-1.4432;-1.3368,.4536,-.9638;-1.5053,1.0859,-2.3621;1.2045,1.9952,-1.2889;1.3334,2.9339,-1.4634;.2268,1.813,-1.3748;1.8136,-1.1508,-.8425; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228899/Gau-16510.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228899/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF146 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 4 4 5 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 23 15 7 9 15 13 17 8 11 10 12 19 25 14 28 16 28 18 21 20 21 23 24 27 26 27 0.9758 0.9841 1.7237 1.7328 1.8279 1.7295 1.0122 1.5852 0.9628 0.9847 0.9629 0.9624 1.0554 1.0254 1.4219 1.5244 0.972 1.7044 0.9635 0.9908 0.9625 1.6395 0.9639 0.9983 0.9849 0.9623 1.6388 0.9634 0.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 3 3 8 4 4 10 5 5 14 2 2 2 4 4 16 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 23 6 23 23 8 11 11 10 12 12 14 28 28 4 16 28 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 106.1956 105.2234 105.9468 118.3202 114.1546 106.009 106.767 106.8819 104.1717 108.8375 104.0774 108.895 104.479 106.1745 98.1527 96.1845 127.253 104.6255 117.1458 101.4327 106.9415 104.7122 102.4501 106.0092 108.5078 108.8219 105.5638 104.8903 104.4613 106.4245 115.1145 105.4326 107.0536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 1 9 1 9 9 17 1 22 13 1 1 9 1 9 9 17 1 22 13 2 3 4 6 10 12 21 23 27 28 2 3 4 6 10 12 21 23 27 28 15 7 15 17 19 25 19 22 25 15 15 7 15 17 19 25 19 22 25 15 19 24 6 9 1 1 4 5 10 7 19 24 6 9 1 1 4 5 10 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.8497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5029 179.3674 172.8259 180.78 171.9813 177.2284 178.4654 175.9005 181.0993 187.6736 179.4966 166.5189 177.381 180.7338 186.6915 178.4473 184.4796 173.339 193.2664 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 2 2 6 6 23 23 3 3 3 6 6 6 23 23 23 2 2 3 3 23 23 2 2 3 3 6 6 10 10 10 12 12 12 4 4 12 12 4 4 10 10 5 5 5 14 14 14 6 6 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 22 22 22 22 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 19 19 19 19 25 25 25 25 8 11 8 11 8 11 4 16 28 4 16 28 4 16 28 18 21 18 21 18 21 24 27 24 27 24 27 2 16 28 2 16 28 20 21 20 21 26 27 26 27 2 4 16 2 4 16 10 20 10 20 12 26 12 26 -130.9315 117.9924 111.0851 0.0089 -14.8426 -125.9187 179.7814 -50.092 77.3196 -51.009 79.1177 -153.4707 58.2738 -171.5996 -44.1879 164.3712 55.2666 -76.6241 174.2713 53.594 -55.5106 94.8686 -16.9082 -21.9083 -133.6851 -154.4404 93.7828 39.2117 -100.2572 144.5737 -73.8181 146.713 31.5439 93.8713 -20.7463 -153.1103 92.272 -168.6003 72.4306 77.697 -41.2721 177.953 80.6903 -41.7916 71.5131 -25.7497 -148.2315 -22.1042 -138.2567 -131.2882 112.5593 -38.2475 -161.9827 -147.9199 88.345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 608.2696570132 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= 2.02D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 50 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00063 0.00148 0.00199 0.00342 0.00372 0.00420 0.00530 0.00567 0.00646 0.00704 0.00969 0.01119 0.01369 0.01465 0.01671 0.01783 0.01965 0.02053 0.02325 0.02461 0.02706 0.02887 0.03147 0.03216 0.03476 0.03515 0.04168 0.04219 0.04317 0.04444 0.04964 0.05182 0.05515 0.05730 0.05812 0.06053 0.06454 0.06821 0.07102 0.07527 0.07636 0.07845 0.08047 0.08285 0.08444 0.08948 0.09208 0.09958 0.10322 0.10791 0.10915 0.12067 0.13519 0.14248 0.15240 0.15990 0.17344 0.35568 0.38213 0.41882 0.46266 0.46379 0.48054 0.49382 0.49940 0.50593 0.50675 0.53105 0.54771 0.54805 0.54909 0.54922 0.54960 0.55056 0.55118 0.60155 0.75266 -5.64467726e-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 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 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 1.84874 1.85560 3.29711 3.32050 3.44586 3.36696 1.91207 3.01991 1.82432 1.86305 1.82565 1.82561 1.95958 1.92576 2.82074 2.95353 1.84862 3.30653 1.82456 1.86960 1.82424 3.21965 1.82562 1.87613 1.86288 1.82411 3.20427 1.82470 1.87868 1.86685 1.99510 1.92121 2.04426 2.03703 1.59145 1.95531 1.93601 1.82766 1.90889 1.83072 1.90846 1.83650 1.94487 1.72673 1.65607 2.20989 1.84816 2.06155 1.75564 1.87412 1.83626 1.80740 1.91559 1.93202 1.88712 1.84959 1.83825 1.80285 1.92138 2.03916 1.86302 1.87030 3.00549 3.13719 3.13093 3.05714 3.16033 3.01686 3.06581 3.11331 3.03011 3.12947 3.29249 3.16293 2.91928 3.12937 3.16900 3.28235 3.10969 3.26335 3.01813 3.45889 -2.17673 2.07543 1.83866 -0.19237 -0.01044 -2.04147 -3.04029 -0.77527 1.47457 -0.67480 1.59022 -2.44313 1.01429 -3.00388 -0.75404 2.60437 0.61013 -1.46886 2.82009 0.64699 -1.34725 1.75827 -0.26194 -0.38865 -2.40887 -2.50606 1.75691 0.75008 -1.66255 2.60783 -1.24942 2.62114 0.60833 1.35064 -0.67641 -2.93380 1.32234 -2.89480 1.26291 1.37856 -0.74692 3.13329 1.46996 -0.68082 1.24466 -0.41867 -2.56945 0.00566 -2.05730 -1.93570 2.28453 -0.70890 -2.91379 -2.64409 1.43421 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 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-0.00003 -0.00008 0.00037 -0.00016 -0.00009 -0.00007 0.00034 0.00001 -0.00015 0.00003 -0.00001 -0.00004 0.00011 0.00015 0.00021 -0.00004 -0.00008 0.00006 -0.00011 -0.00004 0.00001 0.00022 0.00002 -0.00012 0.00023 0.00004 0.00001 0.00011 -0.00005 0.00022 0.00019 0.00003 0.00009 -0.00002 -0.00008 -0.00013 -0.00015 0.00010 -0.00018 0.00014 -0.00010 0.00003 0.00001 -0.00012 0.00005 0.00001 0.00003 0.00003 -0.00011 0.00019 -0.00018 0.00005 0.00037 0.00016 0.00012 -0.00008 0.00006 -0.00014 -0.00031 -0.00000 -0.00025 0.00013 0.00044 0.00020 0.00000 0.00031 0.00007 -0.00048 -0.00056 -0.00021 -0.00030 -0.00032 -0.00041 0.00002 -0.00004 0.00021 0.00015 -0.00008 -0.00014 0.00021 0.00003 0.00014 0.00024 0.00007 0.00017 -0.00023 -0.00034 -0.00033 -0.00044 0.00019 -0.00018 0.00032 -0.00005 -0.00001 -0.00019 -0.00018 -0.00005 -0.00024 -0.00022 0.00051 0.00053 0.00042 0.00044 0.00004 -0.00040 0.00002 -0.00042 0.00001 0.00001 -0.00007 -0.00011 -0.00005 -0.00004 -0.00001 -0.00004 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00005 0.00010 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00011 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00006 -0.00017 -0.00008 0.00019 0.00000 -0.00003 -0.00008 0.00003 -0.00002 0.00005 -0.00007 -0.00008 0.00006 -0.00016 -0.00002 0.00017 -0.00013 0.00006 -0.00005 -0.00015 0.00009 -0.00001 0.00001 -0.00010 -0.00001 -0.00018 -0.00000 -0.00002 -0.00009 -0.00020 0.00018 0.00003 -0.00001 0.00006 0.00002 -0.00022 0.00010 0.00021 -0.00020 0.00013 -0.00026 0.00009 0.00019 -0.00014 0.00005 0.00017 0.00003 -0.00011 0.00008 0.00004 -0.00015 0.00063 0.00001 0.00040 0.00047 0.00043 0.00050 0.00036 0.00043 -0.00013 -0.00012 -0.00003 -0.00005 -0.00004 0.00004 -0.00013 -0.00012 -0.00004 -0.00019 -0.00010 -0.00012 -0.00002 -0.00007 0.00003 -0.00021 0.00015 -0.00013 0.00023 -0.00039 -0.00003 -0.00010 0.00002 -0.00004 0.00003 0.00015 0.00009 -0.00000 0.00011 -0.00003 0.00008 -0.00019 -0.00032 -0.00011 -0.00024 0.00024 0.00010 0.00027 0.00023 0.00008 0.00025 -0.00004 0.00005 -0.00001 0.00008 0.00009 -0.00001 0.00013 0.00002 0.00002 -0.00001 -0.00012 0.00009 -0.00020 0.00004 0.00005 -0.00025 -0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00003 -0.00001 0.00011 0.00001 -0.00033 0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00000 0.00008 -0.00000 -0.00001 0.00002 -0.00020 -0.00017 0.00056 -0.00016 -0.00012 -0.00015 0.00036 -0.00002 -0.00010 -0.00004 -0.00009 0.00002 -0.00005 0.00013 0.00038 -0.00017 -0.00003 0.00000 -0.00027 0.00005 -0.00000 0.00023 -0.00008 -0.00013 0.00005 0.00004 -0.00001 0.00002 -0.00025 0.00041 0.00022 0.00002 0.00014 -0.00000 -0.00030 -0.00004 0.00006 -0.00010 -0.00004 -0.00013 -0.00001 0.00022 -0.00014 -0.00008 0.00021 0.00004 -0.00007 0.00011 -0.00008 0.00004 0.00045 0.00006 0.00077 0.00063 0.00056 0.00042 0.00042 0.00028 -0.00044 -0.00012 -0.00028 0.00008 0.00040 0.00024 -0.00013 0.00019 0.00003 -0.00067 -0.00067 -0.00033 -0.00033 -0.00039 -0.00039 -0.00019 0.00012 0.00008 0.00038 -0.00048 -0.00017 0.00010 0.00005 0.00010 0.00027 0.00022 0.00027 -0.00023 -0.00023 -0.00036 -0.00036 0.00000 -0.00050 0.00021 -0.00029 0.00023 -0.00010 0.00009 0.00017 -0.00016 0.00003 0.00047 0.00058 0.00042 0.00052 0.00014 -0.00041 0.00015 -0.00040 1.84876 1.85560 3.29700 3.32059 3.44566 3.36700 1.91212 3.01967 1.82432 1.86304 1.82565 1.82561 1.95959 1.92573 2.82072 2.95364 1.84863 3.30620 1.82457 1.86962 1.82423 3.21962 1.82562 1.87612 1.86287 1.82411 3.20435 1.82470 1.87866 1.86686 1.99490 1.92104 2.04482 2.03687 1.59133 1.95516 1.93637 1.82765 1.90879 1.83067 1.90838 1.83652 1.94482 1.72686 1.65645 2.20972 1.84813 2.06155 1.75537 1.87416 1.83625 1.80762 1.91551 1.93189 1.88717 1.84963 1.83824 1.80287 1.92113 2.03957 1.86324 1.87032 3.00563 3.13719 3.13063 3.05710 3.16038 3.01676 3.06577 3.11318 3.03010 3.12969 3.29236 3.16286 2.91949 3.12941 3.16892 3.28246 3.10961 3.26340 3.01858 3.45895 -2.17596 2.07606 1.83922 -0.19195 -0.01002 -2.04119 -3.04073 -0.77539 1.47429 -0.67472 1.59062 -2.44289 1.01416 -3.00369 -0.75401 2.60370 0.60946 -1.46919 2.81976 0.64660 -1.34764 1.75808 -0.26183 -0.38857 -2.40849 -2.50654 1.75674 0.75018 -1.66249 2.60793 -1.24915 2.62136 0.60860 1.35041 -0.67664 -2.93416 1.32198 -2.89480 1.26241 1.37877 -0.74721 3.13352 1.46987 -0.68073 1.24483 -0.41882 -2.56941 0.00613 -2.05673 -1.93528 2.28505 -0.70877 -2.91420 -2.64395 1.43381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001774 0.000477 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.809241e-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 1 1 1 1 2 3 4 4 5 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 23 15 7 9 15 13 17 8 11 10 12 19 25 14 28 16 28 18 21 20 21 23 24 27 26 27 0.9783 0.9819 1.7448 1.7571 1.8235 1.7817 1.0118 1.5981 0.9654 0.9859 0.9661 0.9661 1.037 1.0191 1.4927 1.5629 0.9782 1.7497 0.9655 0.9893 0.9653 1.7038 0.9661 0.9928 0.9858 0.9653 1.6956 0.9656 0.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 3 3 8 4 4 10 5 5 14 2 2 2 4 4 16 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 23 6 23 23 8 11 11 10 12 12 14 28 28 4 16 28 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 106.9624 114.3109 110.0772 117.1275 116.7131 91.1836 112.0309 110.9251 104.7173 109.3712 104.8924 109.347 105.2237 111.4326 98.9345 94.8858 126.6174 105.8918 118.1179 100.5907 107.3789 105.2098 103.5562 109.755 110.6966 108.1241 105.9735 105.324 103.2957 110.0869 116.8355 106.7433 107.1606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 1 9 1 9 9 17 1 22 13 1 1 9 1 9 9 17 1 22 2 3 4 6 10 12 21 23 27 28 2 3 4 6 10 12 21 23 27 15 7 15 17 19 25 19 22 25 15 15 7 15 17 19 25 19 22 25 19 24 6 9 1 1 4 5 10 7 19 24 6 9 1 1 4 5 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.2016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7479 179.3892 175.1612 181.0735 172.8532 175.6582 178.3795 173.6126 179.3055 188.646 181.2226 167.2622 179.2995 181.5701 188.0646 178.1719 186.9763 172.9263 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 2 2 6 6 23 23 3 3 3 6 6 6 23 23 23 2 2 3 3 23 23 2 2 3 3 6 6 10 10 10 12 12 12 4 4 12 12 4 4 10 10 5 5 5 14 14 14 6 6 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 22 22 22 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 19 19 19 19 25 25 25 8 11 8 11 8 11 4 16 28 4 16 28 4 16 28 18 21 18 21 18 21 24 27 24 27 24 27 2 16 28 2 16 28 20 21 20 21 26 27 26 27 2 4 16 2 4 16 10 20 10 20 12 26 12 -124.7172 118.9134 105.3474 -11.022 -0.5983 -116.9676 -174.1956 -44.4197 84.4864 -38.663 91.1129 -139.981 58.1144 -172.1097 -43.2036 149.2192 34.9577 -84.1594 161.5792 37.0696 -77.1919 100.7415 -15.0083 -22.2682 -138.018 -143.5867 100.6635 42.9761 -95.257 149.4176 -71.5867 150.1802 34.8548 77.386 -38.7556 -168.0942 75.7643 -165.8599 72.3593 78.9857 -42.7951 179.5241 84.2226 -39.008 71.3136 -23.9879 -147.2185 0.3244 -117.8747 -110.9072 130.8937 -40.6172 -166.9477 -151.4955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0250862018 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.2524,-1.0019,-.0273;-.3069,-1.2399,.0136;-1.7115,-1.7706,-.4355;1.7339,.0806,.7682;3.1555,-.4716,-2.4187;-1.677,-.5564,1.5828;-2.509,-3.1178,-1.1704;-3.0675,-2.7624,-1.8696;1.7966,1.0642,.9986;1.0489,1.2968,1.7061;-3.1324,-3.461,-.5225;1.5797,1.5411,.1171;2.1942,-.4891,-2.3664;1.9441,.4321,-2.183;1.5171,-1.3334,.0851;2.0513,-2.0658,.4116;-1.8315,-.206,2.49;-2.669,.2647,2.4309;.0481,1.6359,2.6576;.43,1.5697,3.5402;-.6735,.9468,2.6256;-1.3327,1.314,-1.4433;-1.3368,.4536,-.9638;-1.5053,1.0859,-2.3621;1.2045,1.9952,-1.2889;1.3334,2.9339,-1.4634;.2268,1.813,-1.3748;1.8136,-1.1508,-.8425; 0.000000 0.975795 0.000000 0.984072 1.567239 0.000000 3.274537 2.545256 4.092329 0.000000 5.042722 4.300513 5.413708 3.533020 0.000000 1.723687 2.192393 2.355604 3.564212 6.274687 0.000000 2.713514 3.126930 1.729485 5.656058 6.375508 3.851389 0.000000 3.128642 3.672236 2.208869 6.172099 6.653912 4.326566 0.962895 0.000000 3.823284 3.271707 4.732855 1.012152 3.985347 3.877336 6.382209 6.821244 0.000000 3.685709 3.337353 4.649244 1.681742 4.957784 3.298478 6.357852 6.797639 1.055438 0.000000 3.134824 3.633736 2.209959 6.155506 7.215896 3.871332 0.962356 1.518893 6.861973 6.714680 0.000000 3.808951 3.362140 4.701585 1.606477 3.600660 4.141693 6.330951 6.638050 1.025395 1.693022 6.901741 0.000000 4.196849 3.533257 4.541576 3.219044 0.962807 5.530552 5.519202 5.753338 3.727428 4.592041 6.372246 3.266069 0.000000 4.113508 3.561993 4.611893 2.979517 1.529609 5.317031 5.784277 5.951419 3.247117 4.083463 6.609432 2.579415 0.971979 0.000000 2.791544 1.827868 3.299489 1.585216 3.113808 3.612340 4.579388 5.184819 2.580849 3.124890 5.149214 2.875321 2.679786 2.905789 0.000000 3.498373 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4.507730 5.264323 4.969544 3.119692 3.678537 3.504438 0.963405 0.000000 3.453644 3.396033 4.181156 3.140945 3.858295 4.241056 5.642695 5.659669 2.942496 3.230269 6.310815 2.032302 3.186472 2.347173 3.700853 4.643868 4.821845 5.026613 4.040308 4.925242 4.191003 1.638796 2.112331 2.122169 0.998260 1.577580 0.000000 3.175977 2.288535 3.602258 2.029105 2.178608 4.291784 4.760415 5.241870 2.880324 3.615460 5.468276 2.867436 1.704426 2.078384 0.990809 1.570486 5.028399 5.728205 4.809781 5.340749 4.755349 4.041664 3.537525 4.281029 3.235422 4.159451 3.403790 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 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3.87340 3.89339 3.90497 3.91149 3.92681 3.93860 3.94701 3.95177 3.97022 4.96423 4.97928 4.98678 4.99840 5.00185 5.02139 5.03246 5.08532 5.15222 5.35479 5.38261 5.38711 5.40363 5.41229 5.43839 5.47556 5.52124 5.59438 5.64993 5.65637 5.66057 5.66869 5.67539 5.68863 5.71709 5.74965 5.84048 49.86239 49.86560 49.87345 49.88983 49.90018 49.92780 49.93611 49.94680 49.97647 1-A. -0.4683 -1.7116 -0.5452 1.8564 -18.2483 -46.9066 -43.1568 2.3341 8.7922 -3.6698 17.8556 -10.8027 -7.0529 2.3341 8.7922 -3.6698 86.8216 42.4025 -26.8140 -25.4975 -38.0991 41.2176 -16.7286 -29.9902 -2.8543 -6.1287 -642.1791 -1058.6516 -403.2356 -8.2792 30.9164 5.2567 -20.8816 -2.4788 -10.2412 -344.0007 -247.7023 -220.2470 -22.5629 134.6245 15.5065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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5.818529 5.914330 2.998829 3.316406 6.470241 2.079996 3.155116 2.310158 3.794356 4.743806 4.537453 4.543467 4.189195 5.084233 4.166347 1.695626 2.148433 2.220625 0.994154 1.577078 0.000000 3.185768 2.300394 3.656071 2.028251 2.286492 4.415360 4.932441 5.410339 2.879512 3.629632 5.666106 2.895389 1.749741 2.133126 0.989347 1.575332 5.199762 5.779780 4.914246 5.357802 4.898559 4.186106 3.651170 4.517803 3.298767 4.209627 3.506180 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 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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= 1.96D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -1.84245248e-01 -6.73389117e-01 -2.14493946e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 -0.000327823 0.001228052 0.000696873 0.002852109 -0.000607161 0.000074753 -0.000047128 -0.000329845 -0.000095244 -0.000113731 0.001188387 0.000469666 0.003288438 -0.000526324 -0.001028419 0.000316120 -0.000971697 -0.002646007 0.002295005 -0.000237045 -0.000493387 -0.001630560 0.001158088 -0.003394886 0.000673240 0.000064606 -0.000771763 0.001979738 -0.000794368 -0.001978390 -0.002102119 -0.002220462 0.003144526 0.000298117 -0.000816767 0.001723682 -0.001487979 -0.001760522 -0.001125685 -0.001562867 0.004208162 0.001421540 -0.001569719 -0.000617677 0.000402752 0.000780111 -0.001790432 0.000930126 0.000310704 -0.001039239 0.001962897 -0.003182291 0.001140989 0.000656027 -0.001522367 0.001421148 0.001087581 0.000876538 0.000661055 0.002549061 0.000073694 0.000213012 0.000010223 -0.001125597 0.002009985 0.000969580 -0.000412478 -0.002167633 0.001516535 -0.001068907 -0.000237064 -0.003187849 0.001159669 -0.001370556 -0.001678438 0.000384460 0.002102356 -0.000701247 0.000495585 0.000315648 -0.000244039 0.000370041 -0.000224697 -0.000270467 0.004208162 0.001501143 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.766513335248 -688.766515766206 -0.000002430958 -688.766515775244 -0.000000009039 -688.766515792055 -0.000000016811 -688.766515792611 -0.000000000556 -688.766515792617 -0.000000000006 -688.766515793 6 6.863484774632e+02 -2.820735015884e+03 8.424832852818e+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) PT24682.300S Tue Aug 1 12:46:45 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 -0.876152 0.396583 0.502567 0.441691 0.318573 0.437290 -0.642059 0.324193 -0.653307 0.547070 0.324751 0.479889 -0.676093 0.373597 -0.738939 0.362151 -0.747690 0.317822 -0.772280 0.338134 0.479160 -0.740994 0.427632 0.318201 -0.784966 0.360456 0.463197 0.419522 1.00000 -19.17861 -19.14338 -19.14154 -19.14060 -19.13797 -19.13155 -19.12784 -19.12667 -19.12458 -1.08369 -1.03488 -1.03150 -1.03046 -1.02725 -1.01890 -1.01172 -1.01004 -1.00124 -0.58400 -0.57380 -0.55560 -0.54950 -0.54538 -0.54173 -0.54118 -0.53606 -0.53436 -0.53175 -0.45066 -0.44163 -0.42812 -0.41412 -0.41074 -0.40512 -0.39801 -0.39072 -0.37527 -0.34763 -0.34144 -0.33942 -0.33600 -0.33032 -0.32952 -0.32841 -0.32423 -0.00040 0.03023 0.03645 0.04560 0.06166 0.07085 0.07970 0.09978 0.10358 0.11260 0.11611 0.12361 0.13061 0.13275 0.13904 0.14258 0.14714 0.15649 0.16356 0.16718 0.17473 0.17937 0.18549 0.18887 0.19294 0.20431 0.21063 0.21566 0.22133 0.22416 0.23027 0.24331 0.25052 0.25361 0.26373 0.26468 0.26990 0.27683 0.27880 0.28040 0.28567 0.29340 0.29729 0.30059 0.30697 0.32138 0.34159 0.35016 0.36962 0.38185 0.39427 0.42344 0.45129 0.45351 0.47052 0.48524 0.49961 0.50822 0.51665 0.52317 0.52832 0.53387 0.55057 0.55740 0.57038 0.58337 0.59802 0.61336 0.61585 0.63772 0.65067 0.66405 0.67525 0.70718 0.90777 0.92782 0.94084 0.94882 0.95259 0.95963 0.96073 0.97668 0.98409 0.99255 1.01308 1.01844 1.03429 1.03640 1.04250 1.05460 1.06830 1.07157 1.07474 1.08730 1.09178 1.10208 1.11433 1.12511 1.12739 1.13264 1.13695 1.19791 1.22354 1.24864 1.25805 1.26256 1.27116 1.28481 1.28857 1.30696 1.30865 1.32566 1.33152 1.34957 1.35385 1.36321 1.37894 1.38774 1.39718 1.41803 1.42593 1.44508 1.45474 1.45887 1.51035 1.52711 1.53530 1.56490 1.56731 1.57511 1.59227 1.59764 1.61055 1.62182 1.64745 1.66986 1.67551 1.69329 1.70003 1.71058 1.74438 1.77697 1.78119 1.81925 1.84888 1.88020 1.89119 1.96819 2.00872 2.01409 2.02392 2.03379 2.03709 2.05337 2.08805 2.13476 2.21177 2.23261 2.25430 2.28520 2.29808 2.32259 2.33523 2.37202 2.37971 2.40604 2.46149 2.53418 2.55534 2.56378 2.56786 2.58159 2.60504 2.62193 2.63239 2.69185 2.69766 2.71765 2.73646 2.74405 2.76678 2.79444 2.80131 2.83031 2.87420 2.87881 3.07592 3.08055 3.09272 3.09562 3.10049 3.10896 3.11565 3.11851 3.13455 3.14133 3.14822 3.15462 3.17846 3.18450 3.18949 3.21401 3.25921 3.28378 3.28865 3.29484 3.30297 3.30962 3.32049 3.32380 3.33604 3.37674 3.52434 3.65775 3.66739 3.67702 3.69615 3.71359 3.73010 3.74682 3.76045 3.84845 3.86535 3.87500 3.89098 3.90389 3.92155 3.92653 3.93300 3.94230 3.95633 4.96088 4.96832 4.98889 4.99581 5.00669 5.01297 5.02740 5.06078 5.12608 5.36211 5.36977 5.38394 5.39581 5.40463 5.42455 5.46436 5.51066 5.58964 5.63329 5.64496 5.65030 5.65673 5.65813 5.69205 5.70042 5.73774 5.77608 49.85364 49.85789 49.87137 49.88666 49.89665 49.91749 49.92751 49.94558 49.96854 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 -0.862175 0.391058 0.495175 0.447890 0.322786 0.428620 -0.646769 0.323852 -0.616209 0.544494 0.324764 0.466640 -0.703630 0.389866 -0.725938 0.364890 -0.737678 0.313408 -0.767303 0.336651 0.459311 -0.732034 0.411101 0.322308 -0.767580 0.360240 0.449158 0.407102 1.00000 -3.38284219e-01 -1.00678197e+00 -2.59616207e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8598 -2.5590 -0.6599 2.7791 -17.8707 -50.5090 -38.4549 1.9751 7.0633 -4.0226 17.7408 -14.8975 -2.8434 1.9751 7.0633 -4.0226 93.9701 12.9472 -17.7941 -25.0355 -51.8629 39.0675 -16.7029 -17.6559 -15.7926 -7.0221 -601.2457 -1105.6784 -390.9249 -23.4718 2.7527 27.3338 -27.9617 1.1790 -18.5177 -361.5634 -262.0029 -196.3193 -34.0262 121.7389 9.3895 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7665158 6.052E-9 9.431E-6 10.6450992,-4.1992158,-6.4458833,8.5340868,4.2644683,-3.4596968 C01 [X(H19O9)] 0.7076646 -0.3503549 -0.7562467 -0.000021529 0.000001038 -0.000004681 0.000019085 -0.000000165 0.000008830 0.000000006 -0.000013659 -0.000015207 0.000002056 -0.000022717 -0.000017458 -0.000000296 -0.000001211 0.000004792 -0.000001907 0.000001015 -0.000000158 0.000013283 0.000011199 0.000016565 0.000005197 -0.000002934 -0.000002653 0.000007585 0.000006394 0.000015747 -0.000013171 0.000007123 -0.000013477 -0.000003057 -0.000009778 -0.000012390 -0.000007947 -0.000003314 0.000010678 0.000009116 0.000005734 0.000001115 0.000004928 0.000006007 0.000006042 -0.000015839 0.000021128 -0.000001323 -0.000001585 -0.000001947 0.000008254 0.000007664 0.000000567 -0.000011550 0.000000320 -0.000001145 -0.000003855 -0.000001466 0.000005015 0.000008478 -0.000011454 0.000005602 0.000004252 -0.000008700 -0.000001910 -0.000007752 -0.000021651 0.000008236 -0.000003613 0.000014529 -0.000012898 0.000006449 0.000009290 -0.000003531 -0.000004251 -0.000001192 0.000007348 -0.000001302 -0.000001459 -0.000000825 -0.000007698 0.000011819 -0.000012076 -0.000001198 0.000006376 0.000001703 0.000017364 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:-1.1666,-1.0741,-.0605;-.2194,-1.3153,-.0185;-1.6479,-1.8611,-.397;1.7798,.0144,.7626;3.1735,-.2806,-2.5551;-1.7821,-.3252,1.3901;-2.5507,-3.275,-.9974;-3.0775,-3.0634,-1.7791;1.8388,.9914,1.0191;1.1504,1.1925,1.7681;-3.1936,-3.5773,-.3427;1.578,1.5,.1754;2.2268,-.3389,-2.3751;1.9609,.5627,-2.104;1.6012,-1.3998,.0402;2.1334,-2.1416,.3542;-2.06,.1447,2.211;-2.7592,.7492,1.9325;.1645,1.5304,2.8367;.4744,1.2203,3.6975;-.6739,1.0317,2.6522;-1.414,1.3121,-1.3802;-1.369,.4206,-.9618;-1.6882,1.1526,-2.2918;1.1703,2.0144,-1.243;1.3142,2.9518,-1.4247;.1959,1.843,-1.3407;1.9122,-1.1784,-.8725; Gaussian 16 GINC-CIBELES2-143 LAMSABHI Optimization basicity/ CONF146 water 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:-1.1666,-1.0741,-.0605;-.2194,-1.3153,-.0185;-1.6479,-1.8611,-.397;1.7798,.0144,.7626;3.1735,-.2806,-2.5551;-1.7821,-.3252,1.3901;-2.5507,-3.275,-.9974;-3.0775,-3.0634,-1.7791;1.8388,.9914,1.0191;1.1504,1.1925,1.7681;-3.1936,-3.5773,-.3427;1.578,1.5,.1754;2.2268,-.3389,-2.3751;1.9609,.5627,-2.104;1.6012,-1.3998,.0402;2.1334,-2.1416,.3542;-2.06,.1447,2.211;-2.7592,.7492,1.9325;.1645,1.5304,2.8367;.4744,1.2203,3.6975;-.6739,1.0317,2.6522;-1.414,1.3121,-1.3801;-1.369,.4206,-.9618;-1.6882,1.1526,-2.2918;1.1703,2.0144,-1.243;1.3142,2.9518,-1.4247;.1959,1.843,-1.3407;1.9122,-1.1784,-.8725; Optimization basicity/ CONF146 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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/water/CONF146/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 3 4 4 5 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 23 15 7 9 15 13 17 8 11 10 12 19 25 14 28 16 28 18 21 20 21 23 24 27 26 27 0.9783 0.9819 1.7448 1.7571 1.8235 1.7817 1.0118 1.5981 0.9654 0.9859 0.9661 0.9661 1.037 1.0191 1.4927 1.5629 0.9782 1.7497 0.9655 0.9893 0.9653 1.7038 0.9661 0.9928 0.9858 0.9653 1.6956 0.9656 0.9942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 6 3 3 8 4 4 10 5 5 14 2 2 2 4 4 16 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 23 6 23 23 8 11 11 10 12 12 14 28 28 4 16 28 16 28 28 18 21 21 20 21 21 24 27 27 26 27 27 106.9624 114.3109 110.0772 117.1275 116.7131 91.1836 112.0309 110.9251 104.7173 109.3712 104.8924 109.347 105.2237 111.4326 98.9345 94.8858 126.6174 105.8918 118.1179 100.5907 107.3789 105.2098 103.5562 109.755 110.6966 108.1241 105.9735 105.324 103.2957 110.0869 116.8355 106.7433 107.1606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 1 9 1 9 9 17 1 22 13 1 1 9 1 9 9 17 1 22 13 2 3 4 6 10 12 21 23 27 28 2 3 4 6 10 12 21 23 27 28 15 7 15 17 19 25 19 22 25 15 15 7 15 17 19 25 19 22 25 15 19 24 6 9 1 1 4 5 10 7 19 24 6 9 1 1 4 5 10 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.2016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7479 179.3892 175.1612 181.0735 172.8532 175.6582 178.3795 173.6126 179.3055 188.646 181.2226 167.2622 179.2995 181.5701 188.0646 178.1719 186.9763 172.9263 198.18 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 2 2 6 6 23 23 3 3 3 6 6 6 23 23 23 2 2 3 3 23 23 2 2 3 3 6 6 10 10 10 12 12 12 4 4 12 12 4 4 10 10 5 5 5 14 14 14 6 6 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 22 22 22 22 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 19 19 19 19 25 25 25 25 8 11 8 11 8 11 4 16 28 4 16 28 4 16 28 18 21 18 21 18 21 24 27 24 27 24 27 2 16 28 2 16 28 20 21 20 21 26 27 26 27 2 4 16 2 4 16 10 20 10 20 12 26 12 26 -124.7172 118.9134 105.3474 -11.022 -0.5983 -116.9676 -174.1956 -44.4197 84.4864 -38.663 91.1129 -139.981 58.1144 -172.1097 -43.2036 149.2192 34.9577 -84.1594 161.5792 37.0696 -77.1919 100.7415 -15.0083 -22.2682 -138.018 -143.5867 100.6635 42.9761 -95.257 149.4176 -71.5867 150.1802 34.8548 77.386 -38.7556 -168.0942 75.7643 -165.8599 72.3593 78.9857 -42.7951 179.5241 84.2226 -39.008 71.3136 -23.9879 -147.2185 0.3244 -117.8747 -110.9072 130.8937 -40.6172 -166.9477 -151.4955 82.174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00048 0.00072 0.00121 0.00144 0.00187 0.00209 0.00268 0.00321 0.00324 0.00366 0.00396 0.00480 0.00512 0.00632 0.00721 0.00798 0.00835 0.00886 0.00946 0.01075 0.01123 0.01161 0.01209 0.01278 0.01346 0.01392 0.01407 0.01479 0.01534 0.01582 0.01663 0.01743 0.01816 0.01872 0.01981 0.02072 0.02122 0.02282 0.02398 0.02429 0.02576 0.02842 0.02923 0.03027 0.03653 0.04086 0.04164 0.04535 0.05334 0.06262 0.06305 0.06641 0.06849 0.07149 0.07399 0.07595 0.09201 0.28146 0.32469 0.35504 0.38319 0.41616 0.42093 0.44545 0.44618 0.45074 0.46463 0.46866 0.48222 0.52301 0.52393 0.52588 0.52619 0.52627 0.52640 0.52668 0.52689 Angle between quadratic step and forces= 69.85 degrees. 1 2 3 0.00139856 0.00000145 0.00000000 0.00000139 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 1.84874 1.85560 3.29711 3.32050 3.44586 3.36696 1.91207 3.01991 1.82432 1.86305 1.82565 1.82561 1.95958 1.92576 2.82074 2.95353 1.84862 3.30653 1.82456 1.86960 1.82424 3.21965 1.82562 1.87613 1.86288 1.82411 3.20427 1.82470 1.87868 1.86685 1.99510 1.92121 2.04426 2.03703 1.59145 1.95531 1.93601 1.82766 1.90889 1.83072 1.90846 1.83650 1.94487 1.72673 1.65607 2.20989 1.84816 2.06155 1.75564 1.87412 1.83626 1.80740 1.91559 1.93202 1.88712 1.84959 1.83825 1.80285 1.92138 2.03916 1.86302 1.87030 3.00549 3.13719 3.13093 3.05714 3.16033 3.01686 3.06581 3.11331 3.03011 3.12947 3.29249 3.16293 2.91928 3.12937 3.16900 3.28235 3.10969 3.26335 3.01813 3.45889 -2.17673 2.07543 1.83866 -0.19237 -0.01044 -2.04147 -3.04029 -0.77527 1.47457 -0.67480 1.59022 -2.44313 1.01429 -3.00388 -0.75404 2.60437 0.61013 -1.46886 2.82009 0.64699 -1.34725 1.75827 -0.26194 -0.38865 -2.40887 -2.50606 1.75691 0.75008 -1.66255 2.60783 -1.24942 2.62114 0.60833 1.35064 -0.67641 -2.93380 1.32234 -2.89480 1.26291 1.37856 -0.74692 3.13329 1.46996 -0.68082 1.24466 -0.41867 -2.56945 0.00566 -2.05730 -1.93570 2.28453 -0.70890 -2.91379 -2.64409 1.43421 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 -0.00035 -0.00045 -0.00126 -0.00079 0.00020 -0.00100 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00017 -0.00003 0.00079 0.00004 0.00027 0.00002 -0.00002 -0.00000 -0.00063 -0.00000 0.00006 0.00005 0.00000 0.00064 -0.00000 -0.00005 0.00007 -0.00111 -0.00086 0.00081 0.00145 -0.00051 0.00023 0.00132 -0.00003 0.00004 -0.00020 -0.00028 0.00007 0.00027 -0.00024 0.00137 -0.00184 0.00109 -0.00013 -0.00006 0.00003 -0.00002 0.00109 -0.00034 0.00038 -0.00063 0.00004 -0.00008 -0.00007 -0.00101 0.00081 0.00007 -0.00003 0.00009 0.00051 -0.00020 0.00033 -0.00010 -0.00053 0.00016 0.00015 0.00049 0.00008 -0.00022 -0.00006 -0.00007 -0.00006 0.00012 0.00018 -0.00012 -0.00020 0.00058 0.00056 0.00350 0.00249 0.00453 0.00353 0.00353 0.00253 0.00128 0.00128 0.00087 0.00121 0.00120 0.00080 -0.00002 -0.00002 -0.00043 -0.00119 -0.00129 -0.00145 -0.00155 0.00019 0.00009 -0.00083 0.00034 -0.00128 -0.00011 -0.00234 -0.00117 -0.00033 0.00097 0.00094 0.00013 0.00144 0.00140 0.00061 0.00071 0.00018 0.00028 -0.00059 -0.00115 -0.00027 -0.00083 0.00023 -0.00120 -0.00111 0.00026 -0.00117 -0.00108 0.00009 -0.00013 -0.00028 -0.00050 -0.00009 -0.00108 0.00028 -0.00072 0.00008 0.00004 -0.00035 -0.00045 -0.00126 -0.00079 0.00020 -0.00100 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00017 -0.00003 0.00079 0.00004 0.00027 0.00002 -0.00002 -0.00000 -0.00063 -0.00000 0.00006 0.00005 0.00000 0.00064 -0.00000 -0.00005 0.00007 -0.00111 -0.00086 0.00081 0.00145 -0.00051 0.00023 0.00132 -0.00003 0.00004 -0.00020 -0.00028 0.00007 0.00027 -0.00024 0.00137 -0.00184 0.00109 -0.00013 -0.00006 0.00003 -0.00002 0.00109 -0.00034 0.00038 -0.00063 0.00004 -0.00008 -0.00007 -0.00101 0.00081 0.00007 -0.00003 0.00009 0.00051 -0.00020 0.00033 -0.00010 -0.00053 0.00016 0.00015 0.00049 0.00008 -0.00022 -0.00006 -0.00007 -0.00006 0.00012 0.00018 -0.00012 -0.00020 0.00058 0.00056 0.00350 0.00249 0.00454 0.00353 0.00353 0.00253 0.00128 0.00128 0.00087 0.00121 0.00120 0.00080 -0.00002 -0.00002 -0.00043 -0.00119 -0.00129 -0.00145 -0.00155 0.00019 0.00008 -0.00083 0.00034 -0.00128 -0.00011 -0.00234 -0.00117 -0.00033 0.00097 0.00094 0.00013 0.00144 0.00140 0.00061 0.00071 0.00018 0.00028 -0.00059 -0.00115 -0.00027 -0.00083 0.00023 -0.00120 -0.00111 0.00026 -0.00117 -0.00108 0.00009 -0.00013 -0.00028 -0.00050 -0.00009 -0.00108 0.00028 -0.00072 1.84882 1.85564 3.29676 3.32005 3.44459 3.36617 1.91227 3.01891 1.82430 1.86307 1.82567 1.82562 1.95960 1.92560 2.82071 2.95432 1.84866 3.30680 1.82458 1.86958 1.82424 3.21902 1.82562 1.87619 1.86293 1.82411 3.20491 1.82470 1.87863 1.86692 1.99400 1.92035 2.04507 2.03848 1.59095 1.95553 1.93733 1.82763 1.90892 1.83052 1.90818 1.83657 1.94514 1.72649 1.65744 2.20805 1.84925 2.06142 1.75558 1.87414 1.83624 1.80849 1.91525 1.93240 1.88649 1.84963 1.83817 1.80278 1.92036 2.03997 1.86309 1.87027 3.00557 3.13770 3.13073 3.05747 3.16023 3.01633 3.06598 3.11346 3.03060 3.12956 3.29227 3.16287 2.91920 3.12930 3.16911 3.28253 3.10956 3.26315 3.01871 3.45945 -2.17323 2.07792 1.84319 -0.18884 -0.00691 -2.03895 -3.03900 -0.77399 1.47544 -0.67359 1.59142 -2.44233 1.01427 -3.00390 -0.75447 2.60318 0.60884 -1.47031 2.81854 0.64717 -1.34717 1.75744 -0.26160 -0.38994 -2.40897 -2.50840 1.75574 0.74974 -1.66157 2.60877 -1.24930 2.62258 0.60974 1.35125 -0.67570 -2.93362 1.32261 -2.89539 1.26176 1.37829 -0.74775 3.13351 1.46877 -0.68193 1.24492 -0.41983 -2.57053 0.00575 -2.05743 -1.93598 2.28403 -0.70899 -2.91487 -2.64382 1.43349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.007340 0.001399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.390116e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 603.1489841805 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) -0.0246254223 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978310 0.000000 0.981942 1.575380 0.000000 3.247114 2.524923 4.075745 0.000000 5.068420 4.360819 5.513772 3.610583 0.000000 1.744756 2.325230 2.360248 3.632699 6.334407 0.000000 2.763544 3.198969 1.781718 5.715866 6.645259 3.871968 0.000000 3.249913 3.784674 2.323619 6.286970 6.886240 4.384003 0.966094 0.000000 3.803247 3.260995 4.722263 1.011823 4.021719 3.870707 6.444879 6.959965 0.000000 3.721588 3.370133 4.673663 1.671857 4.995259 3.323585 6.426895 6.969237 1.036963 0.000000 3.233284 3.750654 2.310260 6.233537 7.503526 3.946020 0.966071 1.529983 6.932027 6.788029 0.000000 3.770229 3.345786 4.693749 1.610061 3.629233 4.012149 6.420437 6.805701 1.019070 1.677488 6.986801 0.000000 4.172901 3.534267 4.609114 3.188983 0.965387 5.499872 5.774407 5.992782 3.666171 4.546388 6.633180 3.210478 0.000000 4.078741 3.553858 4.670367 2.924132 1.544316 5.196852 6.025520 6.216006 3.154755 4.005801 6.841810 2.494127 0.978248 0.000000 2.788659 1.823468 3.310676 1.598070 3.234273 3.797851 4.672354 5.288356 2.594747 3.147861 5.279946 2.903017 2.711230 2.928882 0.000000 3.493087 2.521415 3.865462 2.222704 3.606870 4.438928 5.005253 5.705614 3.216339 3.752601 5.560955 3.688045 3.272307 3.658678 0.965518 0.000000 2.728349 3.238913 3.315859 4.106030 7.091317 0.985884 4.714762 5.219980 4.163991 3.406069 4.654007 4.383628 6.296325 5.912887 4.527963 5.124476 0.000000 3.135802 3.810440 3.670855 4.744624 7.509725 1.550238 4.982142 5.330386 4.694151 3.938142 4.907518 4.739497 6.678312 6.213501 5.216515 5.897964 0.965347 0.000000 4.116951 4.049402 5.024329 3.034660 6.434649 3.053715 6.720426 7.274516 2.529297 1.492670 6.890128 3.013540 5.908451 5.345439 4.297701 4.850030 2.694486 3.158508 0.000000 4.698981 4.551898 5.546580 3.431053 6.973738 3.578374 7.169457 7.807639 3.014631 2.044666 7.265994 3.701595 6.509900 6.024942 4.637939 5.023180 3.128914 3.714019 0.966077 0.000000 3.469337 3.584388 4.314475 3.259777 6.606096 2.159219 5.948901 6.494870 2.997067 2.033645 6.046580 3.380116 5.963764 5.457449 4.232087 4.819912 1.703764 2.224081 0.992806 1.564244 0.000000 2.738004 3.191290 3.330234 4.058972 4.996170 3.238896 4.741295 4.697974 4.054609 4.062207 5.305588 3.377419 4.119565 3.532035 4.296823 5.245968 3.831030 3.619399 4.507872 5.418249 4.109314 0.000000 1.757132 2.285789 2.367054 3.612962 4.864612 2.501667 3.880067 3.965439 3.813149 3.794163 4.437948 3.338159 3.937529 3.523222 3.624884 4.534757 3.258930 3.227636 4.244049 5.074190 3.730680 0.985793 0.000000 3.195121 3.662735 3.560058 4.759359 5.075346 3.968485 4.692811 4.468427 4.840241 4.953965 5.332584 4.108029 4.190300 3.701239 4.772067 5.697187 4.629203 4.376559 5.465952 6.368185 5.048456 0.965278 1.551291 0.000000 4.049536 3.810269 4.866021 2.897224 3.316839 4.596085 6.471813 6.641914 2.571129 3.121292 7.149944 1.562941 2.817072 1.863863 3.672798 4.555416 5.085426 5.208243 4.229637 5.052141 4.420389 2.681516 3.011241 3.164464 0.000000 4.921759 4.747411 5.744106 3.691757 3.896522 5.314997 7.341204 7.456190 3.176561 3.649045 8.007514 2.176629 3.544649 2.566627 4.600527 5.456997 5.699488 5.719716 4.636991 5.471836 4.925542 3.183346 3.717675 3.606069 0.965591 0.000000 3.464802 3.448993 4.243888 3.205612 3.853557 4.008857 5.818529 5.914330 2.998829 3.316406 6.470241 2.079996 3.155116 2.310158 3.794356 4.743806 4.537453 4.543467 4.189195 5.084233 4.166347 1.695626 2.148433 2.220625 0.994154 1.577078 0.000000 3.185768 2.300394 3.656071 2.028251 2.286492 4.415360 4.932441 5.410339 2.879512 3.629632 5.666106 2.895389 1.749741 2.133126 0.989347 1.575332 5.199762 5.779780 4.914246 5.357802 4.898559 4.186106 3.651170 4.517803 3.298767 4.209627 3.506180 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:1.5494,-.104,-.0712;.959,-.4425,-.774;2.4148,-.5543,-.1825;-1.43,.1496,-1.3372;-2.3498,-3.2818,-.6927;1.5701,1.6346,.0738;3.9995,-1.3485,-.3636;4.2764,-1.7941,.4476;-2.0839,.7289,-.8265;-1.6677,1.6666,-.6758;4.6933,-.6988,-.5359;-2.2002,.2627,.0722;-1.5724,-2.8634,-.3023;-1.925,-2.203,.3274;-.412,-.968,-1.8553;-.3648,-1.1353,-2.805;1.498,2.615,.1488;1.6671,2.811,1.0788;-1.1027,3.0251,-.424;-1.1483,3.5672,-1.2224;-.137,2.9244,-.217;.2506,-.2745,2.3331;.7726,-.2619,1.497;.5607,-1.0508,2.8159;-2.2077,-.6599,1.3337;-2.9051,-.5045,1.9833;-1.3392,-.5192,1.7966;-.797,-1.775,-1.4318; 0.6908790 0.5959825 0.4455178 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= 1.96D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766515792648 -688.766515793 1 6.863484751325e+02 -2.820735013749e+03 8.424832854773e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 3.59D+01 9.97D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.05D+00 1.19D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.63D-03 9.38D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.74D-05 4.45D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.14D-08 2.68D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.24D-11 6.73D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.04D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.992 0.622 96.743 -0.490 -0.102 93.950 89.022 0.619 89.342 -0.262 -0.308 89.164 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4176.800S Tue Aug 1 12:55:29 2023 -19.17861 -19.14338 -19.14154 -19.14060 -19.13797 -19.13155 -19.12784 -19.12667 -19.12458 -1.08369 -1.03488 -1.03150 -1.03046 -1.02725 -1.01890 -1.01172 -1.01004 -1.00124 -0.58400 -0.57380 -0.55560 -0.54950 -0.54538 -0.54173 -0.54118 -0.53606 -0.53436 -0.53175 -0.45066 -0.44163 -0.42812 -0.41412 -0.41074 -0.40512 -0.39801 -0.39072 -0.37527 -0.34763 -0.34144 -0.33942 -0.33600 -0.33032 -0.32952 -0.32841 -0.32423 -0.00040 0.03023 0.03645 0.04560 0.06166 0.07085 0.07970 0.09978 0.10358 0.11260 0.11611 0.12361 0.13061 0.13275 0.13904 0.14258 0.14714 0.15649 0.16356 0.16718 0.17473 0.17937 0.18549 0.18887 0.19294 0.20431 0.21063 0.21566 0.22133 0.22416 0.23027 0.24331 0.25052 0.25361 0.26373 0.26468 0.26990 0.27683 0.27880 0.28040 0.28567 0.29340 0.29729 0.30059 0.30697 0.32138 0.34159 0.35016 0.36962 0.38185 0.39427 0.42344 0.45129 0.45351 0.47052 0.48524 0.49961 0.50822 0.51665 0.52317 0.52832 0.53387 0.55057 0.55740 0.57038 0.58337 0.59802 0.61336 0.61585 0.63772 0.65067 0.66405 0.67525 0.70718 0.90777 0.92782 0.94084 0.94882 0.95259 0.95963 0.96073 0.97668 0.98409 0.99255 1.01308 1.01844 1.03429 1.03640 1.04250 1.05460 1.06830 1.07157 1.07474 1.08730 1.09178 1.10208 1.11433 1.12511 1.12739 1.13264 1.13695 1.19791 1.22354 1.24864 1.25805 1.26256 1.27116 1.28481 1.28857 1.30696 1.30865 1.32566 1.33152 1.34957 1.35385 1.36321 1.37894 1.38774 1.39718 1.41803 1.42593 1.44508 1.45474 1.45887 1.51035 1.52711 1.53530 1.56490 1.56731 1.57511 1.59227 1.59764 1.61055 1.62182 1.64745 1.66986 1.67551 1.69329 1.70003 1.71058 1.74438 1.77697 1.78119 1.81925 1.84888 1.88020 1.89119 1.96819 2.00872 2.01409 2.02392 2.03379 2.03709 2.05337 2.08805 2.13476 2.21177 2.23261 2.25430 2.28520 2.29808 2.32259 2.33523 2.37202 2.37971 2.40604 2.46149 2.53418 2.55534 2.56378 2.56786 2.58159 2.60504 2.62193 2.63239 2.69185 2.69766 2.71765 2.73646 2.74405 2.76678 2.79444 2.80131 2.83031 2.87420 2.87881 3.07592 3.08055 3.09272 3.09562 3.10049 3.10896 3.11565 3.11851 3.13455 3.14133 3.14822 3.15462 3.17846 3.18450 3.18949 3.21401 3.25921 3.28378 3.28865 3.29484 3.30297 3.30962 3.32049 3.32380 3.33604 3.37674 3.52434 3.65775 3.66739 3.67702 3.69615 3.71359 3.73010 3.74682 3.76045 3.84845 3.86535 3.87500 3.89098 3.90389 3.92155 3.92653 3.93300 3.94230 3.95633 4.96088 4.96832 4.98889 4.99581 5.00669 5.01297 5.02740 5.06078 5.12608 5.36211 5.36977 5.38394 5.39581 5.40463 5.42455 5.46436 5.51066 5.58964 5.63329 5.64496 5.65030 5.65673 5.65813 5.69205 5.70042 5.73774 5.77608 49.85364 49.85789 49.87137 49.88666 49.89665 49.91749 49.92751 49.94558 49.96854 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 -0.862175 0.391058 0.495175 0.447890 0.322786 0.428620 -0.646769 0.323852 -0.616209 0.544494 0.324764 0.466640 -0.703630 0.389866 -0.725938 0.364890 -0.737678 0.313408 -0.767303 0.336651 0.459311 -0.732034 0.411101 0.322308 -0.767580 0.360240 0.449158 0.407102 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 0.024058 0.001848 0.842816 0.009023 0.046054 0.004350 0.028658 0.001375 0.041818 1.00000 -3.38284245e-01 -1.00678181e+00 -2.59616235e-01 9.59924771e+01 6.21980662e-01 9.67433352e+01 -4.89953994e-01 -1.01736290e-01 9.39503283e+01 -5.5318 -0.0007 0.0001 0.0010 9.6265 10.0607 21.0248 33.1573 43.2208 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 19.2677 32.5186 43.0998 44.8982 51.7123 55.2045 59.7400 80.8600 84.3104 97.1580 114.6918 148.1257 176.1699 203.0652 213.8037 225.1603 234.7367 242.4699 247.3738 268.5524 272.0241 273.1401 290.6851 302.2828 305.7874 310.2601 322.3811 327.3858 344.0329 391.0541 413.5776 455.9570 468.8291 489.6132 543.5578 554.1869 609.6168 625.3697 662.7321 708.2819 761.1097 783.1977 802.4735 820.0310 868.7384 904.6626 927.4316 1036.4597 1338.1270 1589.1612 1601.8470 1603.3341 1610.9629 1614.7526 1621.9062 1633.8100 1640.0813 1704.6127 1751.5315 2407.6490 2745.2608 2926.6970 3205.3240 3234.5799 3310.4524 3365.0321 3376.3070 3469.7620 3545.8537 3548.8720 3778.2679 3817.4132 3825.8906 3826.6985 3827.1844 3828.2230 3828.8953 3857.3738 5.1905 5.0236 4.9109 5.1285 4.7302 5.4174 6.1836 4.7935 1.1000 6.2046 6.2993 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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 -688.7665158 9.621E-10 9.429E-6 0.231584 0.2547171 -688.5117987 -688.5108545 -688.5880644 10.6451001,-4.1992171,-6.445883,8.5340873,4.2644683,-3.4596971 C01 [X(H19O9)] 0.7076645 -0.3503549 -0.7562465 -1.1430035 -0.0880021 -0.0045459 -0.0830965 -1.1641817 -0.0203424 -0.0131285 -0.0212655 -1.1186488 0.9330231 -0.0481292 0.0150756 -0.0248017 0.3184263 -0.0253902 0.0331406 -0.0349387 0.3952646 0.5753612 0.3516254 0.1414211 0.2958103 0.7259847 0.1391463 0.1223937 0.1509562 0.4767717 0.4011197 -0.0068104 0.0171001 -0.0069015 1.3338277 0.3963986 0.0162529 0.3526275 0.4908614 0.3215039 -0.0256974 0.0128652 -0.0776915 0.3542323 0.0096691 0.0050929 -0.0062269 0.4345357 0.4588007 -0.1123179 -0.2476142 -0.09917 0.5839043 0.3050606 -0.2133956 0.2691287 0.7925553 -0.6603633 -0.092177 -0.0293055 -0.093577 -1.0026427 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-0.000001308 -0.000001462 -0.000000838 -0.000007697 0.000011836 -0.000012069 -0.000001197 0.000006379 0.000001706 0.000017356 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:-1.1666,-1.0741,-.0605;-.2194,-1.3153,-.0185;-1.6479,-1.8611,-.397;1.7798,.0144,.7626;3.1735,-.2806,-2.5551;-1.7821,-.3252,1.3901;-2.5507,-3.275,-.9974;-3.0775,-3.0634,-1.7791;1.8388,.9914,1.0191;1.1504,1.1925,1.7681;-3.1936,-3.5773,-.3427;1.578,1.5,.1754;2.2268,-.3389,-2.3751;1.9609,.5627,-2.104;1.6012,-1.3998,.0402;2.1334,-2.1416,.3542;-2.06,.1447,2.211;-2.7592,.7492,1.9325;.1645,1.5304,2.8367;.4744,1.2203,3.6975;-.6739,1.0317,2.6522;-1.414,1.3121,-1.3802;-1.369,.4206,-.9618;-1.6882,1.1526,-2.2918;1.1703,2.0144,-1.243;1.3142,2.9518,-1.4247;.1959,1.843,-1.3407;1.9122,-1.1784,-.8725; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.1666,-1.0741,-.0605;-.2194,-1.3153,-.0185;-1.6479,-1.8611,-.397;1.7798,.0144,.7626;3.1735,-.2806,-2.5551;-1.7821,-.3252,1.3901;-2.5507,-3.275,-.9974;-3.0775,-3.0634,-1.7791;1.8388,.9914,1.0191;1.1504,1.1925,1.7681;-3.1936,-3.5773,-.3427;1.578,1.5,.1754;2.2268,-.3389,-2.3751;1.9609,.5627,-2.104;1.6012,-1.3998,.0402;2.1334,-2.1416,.3542;-2.06,.1447,2.211;-2.7592,.7492,1.9325;.1645,1.5304,2.8367;.4744,1.2203,3.6975;-.6739,1.0317,2.6522;-1.414,1.3121,-1.3801;-1.369,.4206,-.9618;-1.6882,1.1526,-2.2918;1.1703,2.0144,-1.243;1.3142,2.9518,-1.4247;.1959,1.843,-1.3407;1.9122,-1.1784,-.8725; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF146 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 45 603.1489841805 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) -0.0246254223 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978310 0.000000 0.981942 1.575380 0.000000 3.247114 2.524923 4.075745 0.000000 5.068420 4.360819 5.513772 3.610583 0.000000 1.744756 2.325230 2.360248 3.632699 6.334407 0.000000 2.763544 3.198969 1.781718 5.715866 6.645259 3.871968 0.000000 3.249913 3.784674 2.323619 6.286970 6.886240 4.384003 0.966094 0.000000 3.803247 3.260995 4.722263 1.011823 4.021719 3.870707 6.444879 6.959965 0.000000 3.721588 3.370133 4.673663 1.671857 4.995259 3.323585 6.426895 6.969237 1.036963 0.000000 3.233284 3.750654 2.310260 6.233537 7.503526 3.946020 0.966071 1.529983 6.932027 6.788029 0.000000 3.770229 3.345786 4.693749 1.610061 3.629233 4.012149 6.420437 6.805701 1.019070 1.677488 6.986801 0.000000 4.172901 3.534267 4.609114 3.188983 0.965387 5.499872 5.774407 5.992782 3.666171 4.546388 6.633180 3.210478 0.000000 4.078741 3.553858 4.670367 2.924132 1.544316 5.196852 6.025520 6.216006 3.154755 4.005801 6.841810 2.494127 0.978248 0.000000 2.788659 1.823468 3.310676 1.598070 3.234273 3.797851 4.672354 5.288356 2.594747 3.147861 5.279946 2.903017 2.711230 2.928882 0.000000 3.493087 2.521415 3.865462 2.222704 3.606870 4.438928 5.005253 5.705614 3.216339 3.752601 5.560955 3.688045 3.272307 3.658678 0.965518 0.000000 2.728349 3.238913 3.315859 4.106030 7.091317 0.985884 4.714762 5.219980 4.163991 3.406069 4.654007 4.383628 6.296325 5.912887 4.527963 5.124476 0.000000 3.135802 3.810440 3.670855 4.744624 7.509725 1.550238 4.982142 5.330386 4.694151 3.938142 4.907518 4.739497 6.678312 6.213501 5.216515 5.897964 0.965347 0.000000 4.116951 4.049402 5.024329 3.034660 6.434649 3.053715 6.720426 7.274516 2.529297 1.492670 6.890128 3.013540 5.908451 5.345439 4.297701 4.850030 2.694486 3.158508 0.000000 4.698981 4.551898 5.546580 3.431053 6.973738 3.578374 7.169457 7.807639 3.014631 2.044666 7.265994 3.701595 6.509900 6.024942 4.637939 5.023180 3.128914 3.714019 0.966077 0.000000 3.469337 3.584388 4.314475 3.259777 6.606096 2.159219 5.948901 6.494870 2.997067 2.033645 6.046580 3.380116 5.963764 5.457449 4.232087 4.819912 1.703764 2.224081 0.992806 1.564244 0.000000 2.738004 3.191290 3.330234 4.058972 4.996170 3.238896 4.741295 4.697974 4.054609 4.062207 5.305588 3.377419 4.119565 3.532035 4.296823 5.245968 3.831030 3.619399 4.507872 5.418249 4.109314 0.000000 1.757132 2.285789 2.367054 3.612962 4.864612 2.501667 3.880067 3.965439 3.813149 3.794163 4.437948 3.338159 3.937529 3.523222 3.624884 4.534757 3.258930 3.227636 4.244049 5.074190 3.730680 0.985793 0.000000 3.195121 3.662735 3.560058 4.759359 5.075346 3.968485 4.692811 4.468427 4.840241 4.953965 5.332584 4.108029 4.190300 3.701239 4.772067 5.697187 4.629203 4.376559 5.465952 6.368185 5.048456 0.965278 1.551291 0.000000 4.049536 3.810269 4.866021 2.897224 3.316839 4.596085 6.471813 6.641914 2.571129 3.121292 7.149944 1.562941 2.817072 1.863863 3.672798 4.555416 5.085426 5.208243 4.229637 5.052141 4.420389 2.681516 3.011241 3.164464 0.000000 4.921759 4.747411 5.744106 3.691757 3.896522 5.314997 7.341204 7.456190 3.176561 3.649045 8.007514 2.176629 3.544649 2.566627 4.600527 5.456997 5.699488 5.719716 4.636991 5.471836 4.925542 3.183346 3.717675 3.606069 0.965591 0.000000 3.464802 3.448993 4.243888 3.205612 3.853557 4.008857 5.818529 5.914330 2.998829 3.316406 6.470241 2.079996 3.155116 2.310158 3.794356 4.743806 4.537453 4.543467 4.189195 5.084233 4.166347 1.695626 2.148433 2.220625 0.994154 1.577078 0.000000 3.185768 2.300394 3.656071 2.028251 2.286492 4.415360 4.932441 5.410339 2.879512 3.629632 5.666106 2.895389 1.749741 2.133126 0.989347 1.575332 5.199762 5.779780 4.914246 5.357802 4.898559 4.186106 3.651170 4.517803 3.298767 4.209627 3.506180 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:1.5494,-.104,-.0712;.959,-.4425,-.774;2.4148,-.5543,-.1825;-1.43,.1496,-1.3372;-2.3498,-3.2818,-.6927;1.5701,1.6346,.0738;3.9995,-1.3485,-.3636;4.2764,-1.7941,.4476;-2.0839,.7289,-.8265;-1.6677,1.6666,-.6758;4.6933,-.6988,-.5359;-2.2002,.2627,.0722;-1.5724,-2.8634,-.3023;-1.925,-2.203,.3274;-.412,-.968,-1.8553;-.3648,-1.1353,-2.805;1.498,2.615,.1488;1.6671,2.811,1.0788;-1.1027,3.0251,-.424;-1.1483,3.5672,-1.2224;-.137,2.9244,-.217;.2506,-.2745,2.3331;.7726,-.2619,1.497;.5607,-1.0508,2.8159;-2.2077,-.6599,1.3337;-2.9051,-.5045,1.9833;-1.3392,-.5192,1.7966;-.797,-1.775,-1.4318; 0.6908790 0.5959825 0.4455178 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= 1.96D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766515792644 -688.766515793 1 6.863484783426e+02 -2.820735014428e+03 8.424832829468e+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. PT82.200S Tue Aug 1 12:55:39 2023 -19.17861 -19.14338 -19.14154 -19.14060 -19.13797 -19.13155 -19.12784 -19.12667 -19.12458 -1.08369 -1.03488 -1.03150 -1.03046 -1.02725 -1.01890 -1.01172 -1.01004 -1.00124 -0.58400 -0.57380 -0.55560 -0.54950 -0.54538 -0.54173 -0.54118 -0.53606 -0.53436 -0.53175 -0.45066 -0.44163 -0.42812 -0.41412 -0.41074 -0.40512 -0.39801 -0.39072 -0.37527 -0.34763 -0.34144 -0.33942 -0.33600 -0.33032 -0.32952 -0.32841 -0.32423 -0.00040 0.03023 0.03645 0.04560 0.06166 0.07085 0.07970 0.09978 0.10358 0.11260 0.11611 0.12361 0.13061 0.13275 0.13904 0.14258 0.14714 0.15649 0.16356 0.16718 0.17473 0.17937 0.18549 0.18887 0.19294 0.20431 0.21063 0.21566 0.22133 0.22416 0.23027 0.24331 0.25052 0.25361 0.26373 0.26468 0.26990 0.27683 0.27880 0.28040 0.28567 0.29340 0.29729 0.30059 0.30697 0.32138 0.34159 0.35016 0.36962 0.38185 0.39427 0.42344 0.45129 0.45351 0.47052 0.48524 0.49961 0.50822 0.51665 0.52317 0.52832 0.53387 0.55057 0.55740 0.57038 0.58337 0.59802 0.61336 0.61585 0.63772 0.65067 0.66405 0.67525 0.70718 0.90777 0.92782 0.94084 0.94882 0.95259 0.95963 0.96073 0.97668 0.98409 0.99255 1.01308 1.01844 1.03429 1.03640 1.04250 1.05460 1.06830 1.07157 1.07474 1.08730 1.09178 1.10208 1.11433 1.12511 1.12739 1.13264 1.13695 1.19791 1.22354 1.24864 1.25805 1.26256 1.27116 1.28481 1.28857 1.30696 1.30865 1.32566 1.33152 1.34957 1.35385 1.36321 1.37894 1.38774 1.39718 1.41803 1.42593 1.44508 1.45474 1.45887 1.51035 1.52711 1.53530 1.56490 1.56731 1.57511 1.59227 1.59764 1.61055 1.62182 1.64745 1.66986 1.67551 1.69329 1.70003 1.71058 1.74438 1.77697 1.78119 1.81925 1.84888 1.88020 1.89119 1.96819 2.00872 2.01409 2.02392 2.03379 2.03709 2.05337 2.08805 2.13476 2.21177 2.23261 2.25430 2.28520 2.29808 2.32259 2.33523 2.37202 2.37971 2.40604 2.46149 2.53418 2.55534 2.56378 2.56786 2.58159 2.60504 2.62193 2.63239 2.69185 2.69766 2.71765 2.73646 2.74405 2.76678 2.79444 2.80131 2.83031 2.87420 2.87881 3.07592 3.08055 3.09272 3.09562 3.10049 3.10896 3.11565 3.11851 3.13455 3.14133 3.14822 3.15462 3.17846 3.18450 3.18949 3.21401 3.25921 3.28378 3.28865 3.29484 3.30297 3.30962 3.32049 3.32380 3.33604 3.37674 3.52434 3.65775 3.66739 3.67702 3.69615 3.71359 3.73010 3.74682 3.76045 3.84845 3.86535 3.87500 3.89098 3.90389 3.92155 3.92653 3.93300 3.94230 3.95633 4.96088 4.96832 4.98889 4.99581 5.00669 5.01297 5.02740 5.06078 5.12608 5.36211 5.36977 5.38394 5.39581 5.40463 5.42455 5.46436 5.51066 5.58964 5.63329 5.64496 5.65030 5.65673 5.65813 5.69205 5.70042 5.73774 5.77608 49.85364 49.85789 49.87137 49.88666 49.89665 49.91749 49.92751 49.94558 49.96854 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 -0.862175 0.391058 0.495175 0.447890 0.322786 0.428620 -0.646769 0.323852 -0.616209 0.544494 0.324764 0.466640 -0.703630 0.389866 -0.725938 0.364890 -0.737678 0.313408 -0.767303 0.336651 0.459311 -0.732034 0.411101 0.322308 -0.767580 0.360240 0.449158 0.407102 1.00000 -0.8598 -2.5590 -0.6599 2.7791 -17.8707 -50.5090 -38.4549 1.9751 7.0633 -4.0226 17.7408 -14.8975 -2.8434 1.9751 7.0633 -4.0226 93.9701 12.9472 -17.7941 -25.0355 -51.8629 39.0675 -16.7029 -17.6559 -15.7926 -7.0221 -601.2458 -1105.6784 -390.9249 -23.4718 2.7527 27.3338 -27.9617 1.1790 -18.5177 -361.5634 -262.0029 -196.3193 -34.0262 121.7389 9.3895 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF146 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7665158 RMSD=9.379e-10 Dipole=0.7076645,-0.3503549,-0.7562466 Quadrupole=10.6450989,-4.1992154,-6.4458835,8.5340862,4.2644684,-3.4596968 PG=C01 [X(H19O9)] 0 -1.166592517 -1.0741488042 -0.0605391343 0 -0.219411979 -1.3153406929 -0.0185211394 0 -1.6479489853 -1.8611044265 -0.3970012903 0 1.7798052177 0.0144241638 0.7625621527 0 3.1734829568 -0.2805828493 -2.5551091361 0 -1.782128948 -0.3251829898 1.3900944842 0 -2.5507273925 -3.2749778067 -0.997393811 0 -3.0774602615 -3.0633631411 -1.7791281952 0 1.8388287653 0.9914043727 1.0190999331 0 1.1504231059 1.1925458526 1.7680538034 0 -3.1936291089 -3.5772707608 -0.3427260856 0 1.5780319501 1.4999534929 0.1753779452 0 2.2268173995 -0.3388670011 -2.3751090253 0 1.9609038527 0.5626644445 -2.1040013649 0 1.6011517032 -1.3998222767 0.0401936039 0 2.1334199664 -2.1416442365 0.3542255609 0 -2.0600446282 0.1447027736 2.2110314422 0 -2.7592305622 0.7492176298 1.932472118 0 0.1645318079 1.5303719502 2.8366775275 0 0.4744344588 1.2202504129 3.6975431386 0 -0.6738737987 1.0316548249 2.6522307306 0 -1.4139569369 1.3120834413 -1.3801503785 0 -1.3690100285 0.4205870874 -0.9618192114 0 -1.6881965786 1.152553477 -2.2917997306 0 1.1703069746 2.0144398911 -1.243019009 0 1.3142367567 2.9517975514 -1.4247083792 0 0.19594093 1.8429537672 -1.3407214005 0 1.912198574 -1.1783932868 -0.8725094366 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 scrf=(smd,Solvent=Water) 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:-1.1666,-1.0741,-.0605;-.2194,-1.3153,-.0185;-1.6479,-1.8611,-.397;1.7798,.0144,.7626;3.1735,-.2806,-2.5551;-1.7821,-.3252,1.3901;-2.5507,-3.275,-.9974;-3.0775,-3.0634,-1.7791;1.8388,.9914,1.0191;1.1504,1.1925,1.7681;-3.1936,-3.5773,-.3427;1.578,1.5,.1754;2.2268,-.3389,-2.3751;1.9609,.5627,-2.104;1.6012,-1.3998,.0402;2.1334,-2.1416,.3542;-2.06,.1447,2.211;-2.7592,.7492,1.9325;.1645,1.5304,2.8367;.4744,1.2203,3.6975;-.6739,1.0317,2.6522;-1.414,1.3121,-1.3801;-1.369,.4206,-.9618;-1.6882,1.1526,-2.2918;1.1703,2.0144,-1.243;1.3142,2.9518,-1.4247;.1959,1.843,-1.3407;1.9122,-1.1784,-.8725; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF146 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 45 603.1489841805 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) -0.0246254223 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978310 0.000000 0.981942 1.575380 0.000000 3.247114 2.524923 4.075745 0.000000 5.068420 4.360819 5.513772 3.610583 0.000000 1.744756 2.325230 2.360248 3.632699 6.334407 0.000000 2.763544 3.198969 1.781718 5.715866 6.645259 3.871968 0.000000 3.249913 3.784674 2.323619 6.286970 6.886240 4.384003 0.966094 0.000000 3.803247 3.260995 4.722263 1.011823 4.021719 3.870707 6.444879 6.959965 0.000000 3.721588 3.370133 4.673663 1.671857 4.995259 3.323585 6.426895 6.969237 1.036963 0.000000 3.233284 3.750654 2.310260 6.233537 7.503526 3.946020 0.966071 1.529983 6.932027 6.788029 0.000000 3.770229 3.345786 4.693749 1.610061 3.629233 4.012149 6.420437 6.805701 1.019070 1.677488 6.986801 0.000000 4.172901 3.534267 4.609114 3.188983 0.965387 5.499872 5.774407 5.992782 3.666171 4.546388 6.633180 3.210478 0.000000 4.078741 3.553858 4.670367 2.924132 1.544316 5.196852 6.025520 6.216006 3.154755 4.005801 6.841810 2.494127 0.978248 0.000000 2.788659 1.823468 3.310676 1.598070 3.234273 3.797851 4.672354 5.288356 2.594747 3.147861 5.279946 2.903017 2.711230 2.928882 0.000000 3.493087 2.521415 3.865462 2.222704 3.606870 4.438928 5.005253 5.705614 3.216339 3.752601 5.560955 3.688045 3.272307 3.658678 0.965518 0.000000 2.728349 3.238913 3.315859 4.106030 7.091317 0.985884 4.714762 5.219980 4.163991 3.406069 4.654007 4.383628 6.296325 5.912887 4.527963 5.124476 0.000000 3.135802 3.810440 3.670855 4.744624 7.509725 1.550238 4.982142 5.330386 4.694151 3.938142 4.907518 4.739497 6.678312 6.213501 5.216515 5.897964 0.965347 0.000000 4.116951 4.049402 5.024329 3.034660 6.434649 3.053715 6.720426 7.274516 2.529297 1.492670 6.890128 3.013540 5.908451 5.345439 4.297701 4.850030 2.694486 3.158508 0.000000 4.698981 4.551898 5.546580 3.431053 6.973738 3.578374 7.169457 7.807639 3.014631 2.044666 7.265994 3.701595 6.509900 6.024942 4.637939 5.023180 3.128914 3.714019 0.966077 0.000000 3.469337 3.584388 4.314475 3.259777 6.606096 2.159219 5.948901 6.494870 2.997067 2.033645 6.046580 3.380116 5.963764 5.457449 4.232087 4.819912 1.703764 2.224081 0.992806 1.564244 0.000000 2.738004 3.191290 3.330234 4.058972 4.996170 3.238896 4.741295 4.697974 4.054609 4.062207 5.305588 3.377419 4.119565 3.532035 4.296823 5.245968 3.831030 3.619399 4.507872 5.418249 4.109314 0.000000 1.757132 2.285789 2.367054 3.612962 4.864612 2.501667 3.880067 3.965439 3.813149 3.794163 4.437948 3.338159 3.937529 3.523222 3.624884 4.534757 3.258930 3.227636 4.244049 5.074190 3.730680 0.985793 0.000000 3.195121 3.662735 3.560058 4.759359 5.075346 3.968485 4.692811 4.468427 4.840241 4.953965 5.332584 4.108029 4.190300 3.701239 4.772067 5.697187 4.629203 4.376559 5.465952 6.368185 5.048456 0.965278 1.551291 0.000000 4.049536 3.810269 4.866021 2.897224 3.316839 4.596085 6.471813 6.641914 2.571129 3.121292 7.149944 1.562941 2.817072 1.863863 3.672798 4.555416 5.085426 5.208243 4.229637 5.052141 4.420389 2.681516 3.011241 3.164464 0.000000 4.921759 4.747411 5.744106 3.691757 3.896522 5.314997 7.341204 7.456190 3.176561 3.649045 8.007514 2.176629 3.544649 2.566627 4.600527 5.456997 5.699488 5.719716 4.636991 5.471836 4.925542 3.183346 3.717675 3.606069 0.965591 0.000000 3.464802 3.448993 4.243888 3.205612 3.853557 4.008857 5.818529 5.914330 2.998829 3.316406 6.470241 2.079996 3.155116 2.310158 3.794356 4.743806 4.537453 4.543467 4.189195 5.084233 4.166347 1.695626 2.148433 2.220625 0.994154 1.577078 0.000000 3.185768 2.300394 3.656071 2.028251 2.286492 4.415360 4.932441 5.410339 2.879512 3.629632 5.666106 2.895389 1.749741 2.133126 0.989347 1.575332 5.199762 5.779780 4.914246 5.357802 4.898559 4.186106 3.651170 4.517803 3.298767 4.209627 3.506180 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:1.5494,-.104,-.0712;.959,-.4425,-.774;2.4148,-.5543,-.1825;-1.43,.1496,-1.3372;-2.3498,-3.2818,-.6927;1.5701,1.6346,.0738;3.9995,-1.3485,-.3636;4.2764,-1.7941,.4476;-2.0839,.7289,-.8265;-1.6677,1.6666,-.6758;4.6933,-.6988,-.5359;-2.2002,.2627,.0722;-1.5724,-2.8634,-.3023;-1.925,-2.203,.3274;-.412,-.968,-1.8553;-.3648,-1.1353,-2.805;1.498,2.615,.1488;1.6671,2.811,1.0788;-1.1027,3.0251,-.424;-1.1483,3.5672,-1.2224;-.137,2.9244,-.217;.2506,-.2745,2.3331;.7726,-.2619,1.497;.5607,-1.0508,2.8159;-2.2077,-.6599,1.3337;-2.9051,-.5045,1.9833;-1.3392,-.5192,1.7966;-.797,-1.775,-1.4318; 0.6908790 0.5959825 0.4455178 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= 1.96D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766515792644 -688.766515793 1 6.863484783426e+02 -2.820735014428e+03 8.424832829468e+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. PT1266.800S Tue Aug 1 12:58:40 2023 -19.17861 -19.14338 -19.14154 -19.14060 -19.13797 -19.13155 -19.12784 -19.12667 -19.12458 -1.08369 -1.03488 -1.03150 -1.03046 -1.02725 -1.01890 -1.01172 -1.01004 -1.00124 -0.58400 -0.57380 -0.55560 -0.54950 -0.54538 -0.54173 -0.54118 -0.53606 -0.53436 -0.53175 -0.45066 -0.44163 -0.42812 -0.41412 -0.41074 -0.40512 -0.39801 -0.39072 -0.37527 -0.34763 -0.34144 -0.33942 -0.33600 -0.33032 -0.32952 -0.32841 -0.32423 -0.00040 0.03023 0.03645 0.04560 0.06166 0.07085 0.07970 0.09978 0.10358 0.11260 0.11611 0.12361 0.13061 0.13275 0.13904 0.14258 0.14714 0.15649 0.16356 0.16718 0.17473 0.17937 0.18549 0.18887 0.19294 0.20431 0.21063 0.21566 0.22133 0.22416 0.23027 0.24331 0.25052 0.25361 0.26373 0.26468 0.26990 0.27683 0.27880 0.28040 0.28567 0.29340 0.29729 0.30059 0.30697 0.32138 0.34159 0.35016 0.36962 0.38185 0.39427 0.42344 0.45129 0.45351 0.47052 0.48524 0.49961 0.50822 0.51665 0.52317 0.52832 0.53387 0.55057 0.55740 0.57038 0.58337 0.59802 0.61336 0.61585 0.63772 0.65067 0.66405 0.67525 0.70718 0.90777 0.92782 0.94084 0.94882 0.95259 0.95963 0.96073 0.97668 0.98409 0.99255 1.01308 1.01844 1.03429 1.03640 1.04250 1.05460 1.06830 1.07157 1.07474 1.08730 1.09178 1.10208 1.11433 1.12511 1.12739 1.13264 1.13695 1.19791 1.22354 1.24864 1.25805 1.26256 1.27116 1.28481 1.28857 1.30696 1.30865 1.32566 1.33152 1.34957 1.35385 1.36321 1.37894 1.38774 1.39718 1.41803 1.42593 1.44508 1.45474 1.45887 1.51035 1.52711 1.53530 1.56490 1.56731 1.57511 1.59227 1.59764 1.61055 1.62182 1.64745 1.66986 1.67551 1.69329 1.70003 1.71058 1.74438 1.77697 1.78119 1.81925 1.84888 1.88020 1.89119 1.96819 2.00872 2.01409 2.02392 2.03379 2.03709 2.05337 2.08805 2.13476 2.21177 2.23261 2.25430 2.28520 2.29808 2.32259 2.33523 2.37202 2.37971 2.40604 2.46149 2.53418 2.55534 2.56378 2.56786 2.58159 2.60504 2.62193 2.63239 2.69185 2.69766 2.71765 2.73646 2.74405 2.76678 2.79444 2.80131 2.83031 2.87420 2.87881 3.07592 3.08055 3.09272 3.09562 3.10049 3.10896 3.11565 3.11851 3.13455 3.14133 3.14822 3.15462 3.17846 3.18450 3.18949 3.21401 3.25921 3.28378 3.28865 3.29484 3.30297 3.30962 3.32049 3.32380 3.33604 3.37674 3.52434 3.65775 3.66739 3.67702 3.69615 3.71359 3.73010 3.74682 3.76045 3.84845 3.86535 3.87500 3.89098 3.90389 3.92155 3.92653 3.93300 3.94230 3.95633 4.96088 4.96832 4.98889 4.99581 5.00669 5.01297 5.02740 5.06078 5.12608 5.36211 5.36977 5.38394 5.39581 5.40463 5.42455 5.46436 5.51066 5.58964 5.63329 5.64496 5.65030 5.65673 5.65813 5.69205 5.70042 5.73774 5.77608 49.85364 49.85789 49.87137 49.88666 49.89665 49.91749 49.92751 49.94558 49.96854 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 -0.862175 0.391058 0.495175 0.447890 0.322786 0.428620 -0.646769 0.323852 -0.616209 0.544494 0.324764 0.466640 -0.703630 0.389866 -0.725938 0.364890 -0.737678 0.313408 -0.767303 0.336651 0.459311 -0.732034 0.411101 0.322308 -0.767580 0.360240 0.449158 0.407102 1.00000 -0.8598 -2.5590 -0.6599 2.7791 -17.8707 -50.5090 -38.4549 1.9751 7.0633 -4.0226 17.7408 -14.8975 -2.8434 1.9751 7.0633 -4.0226 93.9701 12.9472 -17.7941 -25.0355 -51.8629 39.0675 -16.7029 -17.6559 -15.7926 -7.0221 -601.2458 -1105.6784 -390.9249 -23.4718 2.7527 27.3338 -27.9617 1.1790 -18.5177 -361.5634 -262.0029 -196.3193 -34.0262 121.7389 9.3895 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF146 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7665158 RMSD=9.380e-10 Dipole=0.7076645,-0.3503549,-0.7562466 Quadrupole=10.6450989,-4.1992154,-6.4458835,8.5340862,4.2644684,-3.4596968 PG=C01 [X(H19O9)] 0 -1.166592517 -1.0741488042 -0.0605391343 0 -0.219411979 -1.3153406929 -0.0185211394 0 -1.6479489853 -1.8611044265 -0.3970012903 0 1.7798052177 0.0144241638 0.7625621527 0 3.1734829568 -0.2805828493 -2.5551091361 0 -1.782128948 -0.3251829898 1.3900944842 0 -2.5507273925 -3.2749778067 -0.997393811 0 -3.0774602615 -3.0633631411 -1.7791281952 0 1.8388287653 0.9914043727 1.0190999331 0 1.1504231059 1.1925458526 1.7680538034 0 -3.1936291089 -3.5772707608 -0.3427260856 0 1.5780319501 1.4999534929 0.1753779452 0 2.2268173995 -0.3388670011 -2.3751090253 0 1.9609038527 0.5626644445 -2.1040013649 0 1.6011517032 -1.3998222767 0.0401936039 0 2.1334199664 -2.1416442365 0.3542255609 0 -2.0600446282 0.1447027736 2.2110314422 0 -2.7592305622 0.7492176298 1.932472118 0 0.1645318079 1.5303719502 2.8366775275 0 0.4744344588 1.2202504129 3.6975431386 0 -0.6738737987 1.0316548249 2.6522307306 0 -1.4139569369 1.3120834413 -1.3801503785 0 -1.3690100285 0.4205870874 -0.9618192114 0 -1.6881965786 1.152553477 -2.2917997306 0 1.1703069746 2.0144398911 -1.243019009 0 1.3142367567 2.9517975514 -1.4247083792 0 0.19594093 1.8429537672 -1.3407214005 0 1.912198574 -1.1783932868 -0.8725094366 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.1666,-1.0741,-.0605;-.2194,-1.3153,-.0185;-1.6479,-1.8611,-.397;1.7798,.0144,.7626;3.1735,-.2806,-2.5551;-1.7821,-.3252,1.3901;-2.5507,-3.275,-.9974;-3.0775,-3.0634,-1.7791;1.8388,.9914,1.0191;1.1504,1.1925,1.7681;-3.1936,-3.5773,-.3427;1.578,1.5,.1754;2.2268,-.3389,-2.3751;1.9609,.5627,-2.104;1.6012,-1.3998,.0402;2.1334,-2.1416,.3542;-2.06,.1447,2.211;-2.7592,.7492,1.9325;.1645,1.5304,2.8367;.4744,1.2203,3.6975;-.6739,1.0317,2.6522;-1.414,1.3121,-1.3801;-1.369,.4206,-.9618;-1.6882,1.1526,-2.2918;1.1703,2.0144,-1.243;1.3142,2.9518,-1.4247;.1959,1.843,-1.3407;1.9122,-1.1784,-.8725; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF146 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 45 603.1489841805 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) -0.0246254223 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978310 0.000000 0.981942 1.575380 0.000000 3.247114 2.524923 4.075745 0.000000 5.068420 4.360819 5.513772 3.610583 0.000000 1.744756 2.325230 2.360248 3.632699 6.334407 0.000000 2.763544 3.198969 1.781718 5.715866 6.645259 3.871968 0.000000 3.249913 3.784674 2.323619 6.286970 6.886240 4.384003 0.966094 0.000000 3.803247 3.260995 4.722263 1.011823 4.021719 3.870707 6.444879 6.959965 0.000000 3.721588 3.370133 4.673663 1.671857 4.995259 3.323585 6.426895 6.969237 1.036963 0.000000 3.233284 3.750654 2.310260 6.233537 7.503526 3.946020 0.966071 1.529983 6.932027 6.788029 0.000000 3.770229 3.345786 4.693749 1.610061 3.629233 4.012149 6.420437 6.805701 1.019070 1.677488 6.986801 0.000000 4.172901 3.534267 4.609114 3.188983 0.965387 5.499872 5.774407 5.992782 3.666171 4.546388 6.633180 3.210478 0.000000 4.078741 3.553858 4.670367 2.924132 1.544316 5.196852 6.025520 6.216006 3.154755 4.005801 6.841810 2.494127 0.978248 0.000000 2.788659 1.823468 3.310676 1.598070 3.234273 3.797851 4.672354 5.288356 2.594747 3.147861 5.279946 2.903017 2.711230 2.928882 0.000000 3.493087 2.521415 3.865462 2.222704 3.606870 4.438928 5.005253 5.705614 3.216339 3.752601 5.560955 3.688045 3.272307 3.658678 0.965518 0.000000 2.728349 3.238913 3.315859 4.106030 7.091317 0.985884 4.714762 5.219980 4.163991 3.406069 4.654007 4.383628 6.296325 5.912887 4.527963 5.124476 0.000000 3.135802 3.810440 3.670855 4.744624 7.509725 1.550238 4.982142 5.330386 4.694151 3.938142 4.907518 4.739497 6.678312 6.213501 5.216515 5.897964 0.965347 0.000000 4.116951 4.049402 5.024329 3.034660 6.434649 3.053715 6.720426 7.274516 2.529297 1.492670 6.890128 3.013540 5.908451 5.345439 4.297701 4.850030 2.694486 3.158508 0.000000 4.698981 4.551898 5.546580 3.431053 6.973738 3.578374 7.169457 7.807639 3.014631 2.044666 7.265994 3.701595 6.509900 6.024942 4.637939 5.023180 3.128914 3.714019 0.966077 0.000000 3.469337 3.584388 4.314475 3.259777 6.606096 2.159219 5.948901 6.494870 2.997067 2.033645 6.046580 3.380116 5.963764 5.457449 4.232087 4.819912 1.703764 2.224081 0.992806 1.564244 0.000000 2.738004 3.191290 3.330234 4.058972 4.996170 3.238896 4.741295 4.697974 4.054609 4.062207 5.305588 3.377419 4.119565 3.532035 4.296823 5.245968 3.831030 3.619399 4.507872 5.418249 4.109314 0.000000 1.757132 2.285789 2.367054 3.612962 4.864612 2.501667 3.880067 3.965439 3.813149 3.794163 4.437948 3.338159 3.937529 3.523222 3.624884 4.534757 3.258930 3.227636 4.244049 5.074190 3.730680 0.985793 0.000000 3.195121 3.662735 3.560058 4.759359 5.075346 3.968485 4.692811 4.468427 4.840241 4.953965 5.332584 4.108029 4.190300 3.701239 4.772067 5.697187 4.629203 4.376559 5.465952 6.368185 5.048456 0.965278 1.551291 0.000000 4.049536 3.810269 4.866021 2.897224 3.316839 4.596085 6.471813 6.641914 2.571129 3.121292 7.149944 1.562941 2.817072 1.863863 3.672798 4.555416 5.085426 5.208243 4.229637 5.052141 4.420389 2.681516 3.011241 3.164464 0.000000 4.921759 4.747411 5.744106 3.691757 3.896522 5.314997 7.341204 7.456190 3.176561 3.649045 8.007514 2.176629 3.544649 2.566627 4.600527 5.456997 5.699488 5.719716 4.636991 5.471836 4.925542 3.183346 3.717675 3.606069 0.965591 0.000000 3.464802 3.448993 4.243888 3.205612 3.853557 4.008857 5.818529 5.914330 2.998829 3.316406 6.470241 2.079996 3.155116 2.310158 3.794356 4.743806 4.537453 4.543467 4.189195 5.084233 4.166347 1.695626 2.148433 2.220625 0.994154 1.577078 0.000000 3.185768 2.300394 3.656071 2.028251 2.286492 4.415360 4.932441 5.410339 2.879512 3.629632 5.666106 2.895389 1.749741 2.133126 0.989347 1.575332 5.199762 5.779780 4.914246 5.357802 4.898559 4.186106 3.651170 4.517803 3.298767 4.209627 3.506180 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:1.5494,-.104,-.0712;.959,-.4425,-.774;2.4148,-.5543,-.1825;-1.43,.1496,-1.3372;-2.3498,-3.2818,-.6927;1.5701,1.6346,.0738;3.9995,-1.3485,-.3636;4.2764,-1.7941,.4476;-2.0839,.7289,-.8265;-1.6677,1.6666,-.6758;4.6933,-.6988,-.5359;-2.2002,.2627,.0722;-1.5724,-2.8634,-.3023;-1.925,-2.203,.3274;-.412,-.968,-1.8553;-.3648,-1.1353,-2.805;1.498,2.615,.1488;1.6671,2.811,1.0788;-1.1027,3.0251,-.424;-1.1483,3.5672,-1.2224;-.137,2.9244,-.217;.2506,-.2745,2.3331;.7726,-.2619,1.497;.5607,-1.0508,2.8159;-2.2077,-.6599,1.3337;-2.9051,-.5045,1.9833;-1.3392,-.5192,1.7966;-.797,-1.775,-1.4318; 0.6908790 0.5959825 0.4455178 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= 1.15D-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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.773980421558 -688.790715002603 -0.016734581045 -688.790777345108 -0.000062342505 -688.790789095749 -0.000011750641 -688.790795635661 -0.000006539913 -688.790795687676 -0.000000052014 -688.790795720346 -0.000000032670 -688.790795720416 -0.000000000070 -688.790795720493 -0.000000000077 -688.790795720 9 6.862909699549e+02 -2.820836103626e+03 8.426176006045e+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. PT1278S Tue Aug 1 13:01:20 2023 -19.17826 -19.14313 -19.14128 -19.14031 -19.13779 -19.13144 -19.12770 -19.12657 -19.12449 -1.08287 -1.03408 -1.03072 -1.02957 -1.02626 -1.01800 -1.01078 -1.00908 -1.00044 -0.58306 -0.57295 -0.55466 -0.54857 -0.54431 -0.54067 -0.54026 -0.53519 -0.53340 -0.53075 -0.45060 -0.44164 -0.42814 -0.41418 -0.41110 -0.40522 -0.39831 -0.39094 -0.37544 -0.34793 -0.34166 -0.33964 -0.33637 -0.33059 -0.32986 -0.32872 -0.32454 -0.00154 0.02900 0.03532 0.04355 0.06011 0.06916 0.07767 0.09848 0.10254 0.11123 0.11439 0.12242 0.12954 0.13142 0.13746 0.14108 0.14574 0.15536 0.16197 0.16518 0.17276 0.17776 0.18366 0.18640 0.19052 0.20234 0.20844 0.21182 0.21891 0.21977 0.22736 0.23775 0.24634 0.24958 0.25875 0.26072 0.26694 0.27291 0.27559 0.27704 0.28138 0.28831 0.29371 0.29546 0.30363 0.31226 0.33174 0.34126 0.35185 0.36189 0.38050 0.41295 0.43288 0.44391 0.45199 0.46896 0.47997 0.48754 0.49106 0.49642 0.50255 0.50441 0.51314 0.52944 0.53538 0.53650 0.54296 0.55207 0.56287 0.56862 0.57946 0.59066 0.59830 0.62632 0.63012 0.64228 0.64500 0.64880 0.66562 0.67219 0.68352 0.69127 0.70116 0.71381 0.72019 0.73930 0.74832 0.75379 0.76701 0.77566 0.79699 0.80221 0.80390 0.81510 0.82432 0.83420 0.83889 0.84446 0.85641 0.86335 0.86491 0.87214 0.88719 0.89189 0.89365 0.90106 0.91471 0.92888 0.93033 0.93358 0.94382 0.95313 0.95426 0.96311 0.97249 0.97897 0.98889 0.99696 1.00367 1.01052 1.01686 1.02838 1.03640 1.04230 1.04769 1.05103 1.06002 1.07637 1.08959 1.09738 1.10074 1.10630 1.12129 1.12209 1.13026 1.13915 1.14419 1.15727 1.16546 1.17229 1.18388 1.18568 1.19508 1.20218 1.21537 1.22021 1.22534 1.23971 1.25698 1.26096 1.26688 1.27513 1.27858 1.28391 1.31715 1.32630 1.33303 1.35079 1.35859 1.36835 1.37934 1.38933 1.41126 1.43532 1.44316 1.44550 1.46929 1.48365 1.50272 1.51033 1.51728 1.52984 1.54732 1.55352 1.55676 1.56583 1.58059 1.58846 1.60340 1.61167 1.61945 1.63591 1.64332 1.65540 1.67262 1.68516 1.69896 1.72252 1.73144 1.77847 1.79479 1.79606 1.80331 1.85684 1.87630 1.90549 1.91139 1.93870 1.96908 2.04458 2.09091 2.13908 2.16197 2.16811 2.20012 2.21436 2.25642 2.27220 2.28038 2.30887 2.37355 2.42910 2.67999 2.68771 2.70091 2.71167 2.72086 2.73787 2.76640 2.78233 2.79050 2.80156 2.82196 2.83817 2.86765 2.89329 2.89887 2.97020 2.97826 3.01055 3.03389 3.11504 3.12243 3.14117 3.14321 3.14716 3.15613 3.16888 3.17768 3.19587 3.21482 3.24647 3.25333 3.26862 3.27655 3.29135 3.30659 3.30914 3.32236 3.33024 3.33431 3.35175 3.36581 3.37917 3.38507 3.39878 3.40858 3.41646 3.42617 3.45272 3.45407 3.46172 3.46588 3.47324 3.49023 3.49493 3.50958 3.51446 3.52604 3.53704 3.54952 3.57213 3.58475 3.59612 3.61355 3.63941 3.65981 3.78456 3.78956 3.79945 3.84413 3.86123 3.86720 3.92042 3.93732 3.98291 4.01025 4.01330 4.01611 4.02422 4.02839 4.03874 4.05589 4.08431 4.11160 4.14606 4.15758 4.16174 4.19099 4.19472 4.19714 4.22075 4.22810 4.23964 4.28164 4.30130 4.32941 4.34402 4.35565 4.37186 4.38448 4.40467 4.42071 4.45496 4.55866 4.60698 4.63172 4.63866 4.64383 4.64936 4.66210 4.69238 4.72875 4.75837 4.82955 4.83878 4.84587 4.85049 4.86475 4.88003 4.88558 4.91297 4.92047 5.03066 5.05512 5.06310 5.08153 5.09035 5.09978 5.12798 5.14592 5.15179 5.15435 5.16225 5.17522 5.21249 5.22095 5.23307 5.23800 5.24789 5.27090 5.27257 5.27951 5.29720 5.30924 5.32639 5.33662 5.33857 5.35688 5.36498 5.37924 5.39076 5.39801 5.40077 5.40967 5.41471 5.43643 5.44148 5.44789 5.45996 5.47287 5.47807 5.48619 5.51460 5.54113 5.55443 5.56388 5.56898 5.57182 5.58192 5.58494 5.58710 5.59332 5.60643 5.60930 5.62534 5.64959 5.66423 5.67347 5.67625 5.70125 5.71942 5.72076 5.74097 5.75523 5.77543 5.78250 5.80651 5.84560 5.88186 5.88898 5.91457 5.92533 5.94508 6.71157 6.80022 6.91977 6.93504 6.94056 6.94423 6.97900 6.98184 6.99156 6.99237 6.99910 7.00528 7.01300 7.02758 7.03725 7.06214 7.09127 7.12491 7.18041 14.35984 14.36840 14.37306 14.37894 14.38595 14.38807 14.39004 14.39168 14.39700 14.40242 14.40728 14.40904 14.41173 14.41353 14.42730 14.43485 14.44026 14.44518 14.44698 14.45282 14.47097 14.48095 14.48407 14.49324 14.49777 14.52520 14.53150 14.63816 14.66136 14.66557 14.66964 14.67245 14.67619 14.68863 14.70813 14.83181 14.91057 15.03255 15.03361 15.04067 15.05771 15.06205 15.06524 15.06848 15.06911 49.95807 49.98123 50.00336 50.01949 50.02065 50.03585 50.04920 50.06518 50.11445 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 -0.898239 0.408993 0.509480 0.546015 0.292294 0.513106 -0.611923 0.297163 -0.818828 0.663398 0.299665 0.573810 -0.741167 0.436236 -0.736071 0.310221 -0.816145 0.292934 -0.852608 0.311626 0.538831 -0.811223 0.498236 0.296389 -0.791163 0.313955 0.516657 0.458357 1.00000 -0.9486 -2.4431 -0.7246 2.7191 -18.1924 -49.6036 -38.2313 1.6681 6.6584 -3.8222 17.1500 -14.2612 -2.8888 1.6681 6.6584 -3.8222 89.6324 13.2298 -17.2922 -24.2882 -49.8838 37.4173 -16.4848 -17.0635 -15.8880 -6.8021 -617.9520 -1092.1102 -388.4333 -23.2383 -0.4283 25.7050 -27.0745 0.7728 -17.4456 -359.1574 -261.0137 -196.2552 -33.3651 119.3283 8.5684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF146 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7907957 RMSD=4.554e-09 Dipole=0.7352766,-0.3285926,-0.7041466 Quadrupole=10.0931318,-3.8744838,-6.2186481,8.3009926,4.1265345,-3.1958107 PG=C01 [X(H19O9)] 0 -1.166592517 -1.0741488042 -0.0605391343 0 -0.219411979 -1.3153406929 -0.0185211394 0 -1.6479489853 -1.8611044265 -0.3970012903 0 1.7798052177 0.0144241638 0.7625621527 0 3.1734829568 -0.2805828493 -2.5551091361 0 -1.782128948 -0.3251829898 1.3900944842 0 -2.5507273925 -3.2749778067 -0.997393811 0 -3.0774602615 -3.0633631411 -1.7791281952 0 1.8388287653 0.9914043727 1.0190999331 0 1.1504231059 1.1925458526 1.7680538034 0 -3.1936291089 -3.5772707608 -0.3427260856 0 1.5780319501 1.4999534929 0.1753779452 0 2.2268173995 -0.3388670011 -2.3751090253 0 1.9609038527 0.5626644445 -2.1040013649 0 1.6011517032 -1.3998222767 0.0401936039 0 2.1334199664 -2.1416442365 0.3542255609 0 -2.0600446282 0.1447027736 2.2110314422 0 -2.7592305622 0.7492176298 1.932472118 0 0.1645318079 1.5303719502 2.8366775275 0 0.4744344588 1.2202504129 3.6975431386 0 -0.6738737987 1.0316548249 2.6522307306 0 -1.4139569369 1.3120834413 -1.3801503785 0 -1.3690100285 0.4205870874 -0.9618192114 0 -1.6881965786 1.152553477 -2.2917997306 0 1.1703069746 2.0144398911 -1.243019009 0 1.3142367567 2.9517975514 -1.4247083792 0 0.19594093 1.8429537672 -1.3407214005 0 1.912198574 -1.1783932868 -0.8725094366