Gaussian 16 GINC-CIBELES08 LAMSABHI Optimization basicity/ CONF123 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:1.7154,-.3139,-3.3489;1.8863,.6004,-3.5961;.7591,-.3343,-3.131;1.7346,.3793,-.0535;3.5093,-.154,-.8227;-.3694,-1.5785,4.6839;-2.5785,1.3407,1.1009;-2.7995,1.9801,1.7865;1.1173,.9911,.5141;.5222,.3936,1.0989;-3.4192,.9458,.8458;.4444,1.4552,-.1202;2.6124,-.5053,-.8445;2.3258,-.4456,-1.7938;-.4862,-2.1484,-.4227;.4528,-2.34,-.515;-.2497,-.6549,4.4384;.6757,-.4792,4.6388;-.5655,-.4238,1.7824;-1.3567,.14,1.6508;-.4472,-.5289,2.7587;-.8342,-.3386,-2.3849;-.758,-1.0218,-1.6724;-1.6078,-.5779,-2.9058;-.7048,1.9637,-.9555;-1.4389,1.9,-.3172;-.8376,1.1929,-1.5535;-.5451,-1.6357,.4053; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228874/Gau-1703.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228874/" 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/ CONF123 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 R30 1 1 1 3 4 4 5 6 7 7 7 7 9 9 10 12 13 15 15 15 17 17 19 19 19 22 22 22 25 25 2 3 14 22 9 13 13 17 8 11 20 26 10 12 19 25 14 16 23 28 18 21 20 21 28 23 24 27 26 27 0.9624 0.9811 1.6757 1.7593 1.0381 1.476 0.9635 0.9631 0.9632 0.9632 1.7991 1.9032 1.0263 1.0346 1.5225 1.509 0.9935 0.9628 1.7044 0.9757 0.9631 1.6959 0.9805 0.9891 1.8344 0.9901 0.9628 1.7426 0.9749 0.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 8 11 11 20 4 4 10 4 4 5 16 16 23 6 6 18 10 10 10 20 20 21 3 3 3 23 23 24 12 12 26 7 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 14 14 11 20 26 20 26 26 10 12 12 5 14 14 23 28 28 18 21 21 20 21 28 21 28 28 23 24 27 24 27 27 26 27 27 25 104.4698 104.3819 98.4772 105.091 112.4117 118.212 113.5836 116.47 90.9875 108.2521 108.4177 103.4983 108.8448 107.7326 105.557 102.5172 104.1764 105.3802 103.9722 108.0128 107.7274 101.9759 114.5026 90.5608 106.8589 106.7447 132.0292 103.7144 119.9229 101.653 106.2408 105.2581 118.3616 100.8998 100.0845 104.1769 163.317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 9 9 1 7 17 15 22 15 1 9 9 9 1 7 17 15 22 15 3 4 10 12 14 20 21 23 27 28 3 4 10 12 14 20 21 23 27 28 22 13 19 25 13 19 19 22 25 19 22 13 19 25 13 19 19 22 25 19 4 15 16 1 7 1 8 4 4 4 4 15 16 1 7 1 8 4 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.8027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6444 178.5055 182.0092 175.2764 167.8282 178.5236 175.2646 168.315 171.7455 181.6247 180.7661 190.9083 170.5214 179.5406 174.2527 178.7875 178.1721 183.3874 174.206 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 3 3 2 2 2 14 14 14 8 8 8 11 11 11 26 26 26 10 10 12 12 8 11 20 4 4 4 12 12 12 4 4 10 10 16 16 16 23 23 23 16 16 16 28 28 28 6 6 6 18 18 18 3 3 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 25 25 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 13 13 13 13 26 26 26 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 25 25 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 609.5993286167 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= 1.47D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 44 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00150 0.00180 0.00286 0.00305 0.00467 0.00500 0.00595 0.00686 0.00787 0.00850 0.01030 0.01098 0.01265 0.01472 0.01632 0.01690 0.01867 0.02264 0.02527 0.02884 0.03188 0.03489 0.03767 0.03868 0.04006 0.04204 0.04300 0.04507 0.04701 0.04735 0.05100 0.05297 0.05504 0.05750 0.05852 0.06062 0.06096 0.06462 0.06709 0.06715 0.06903 0.07179 0.07287 0.07362 0.08052 0.08152 0.08772 0.09095 0.09377 0.10017 0.10085 0.10214 0.10819 0.11840 0.12761 0.14601 0.15518 0.15993 0.30773 0.37970 0.39944 0.45493 0.46560 0.47940 0.49233 0.49364 0.49745 0.51040 0.51181 0.53859 0.54483 0.54796 0.54828 0.54858 0.55018 0.55703 0.56911 -7.92377059e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82433 1.85608 3.27626 3.39101 1.92165 2.97900 1.82435 1.82597 1.82641 1.82628 3.45973 3.49010 1.93250 1.95750 2.94544 2.87591 1.87120 1.84037 3.33384 1.84707 1.82603 3.31097 1.85173 1.86099 3.51116 1.86766 1.82371 3.36818 1.85188 1.85904 1.83742 1.93596 1.70055 1.83865 2.01717 2.03438 2.01625 1.99363 1.56464 1.87257 1.87288 1.79498 2.03780 1.88527 1.87197 1.68494 1.81199 1.82944 1.82771 1.92078 1.95324 1.80801 2.06967 1.46673 1.88247 1.98694 2.19061 1.80012 2.13848 1.65336 1.86369 1.79842 2.15767 1.76509 1.78369 1.82232 2.92002 2.93673 3.03902 3.07648 3.20774 2.94046 2.87618 3.16253 2.93786 2.93828 2.95337 3.23497 3.09435 3.36482 2.97606 3.03639 3.06271 3.15823 3.09333 3.19252 3.09382 0.89324 -1.35748 -0.98766 3.04481 -2.44836 1.76354 -0.63570 -0.49641 -2.56769 1.31625 -1.59381 0.59549 -3.08096 2.44545 -1.64843 0.95830 0.44991 2.63921 -1.03724 -1.94215 2.21265 2.45455 0.32616 2.17236 -1.95836 0.10141 -2.42022 1.77788 -0.44934 -0.49947 -2.58456 1.47141 2.39096 0.53393 0.45443 -1.40260 0.47728 2.23394 -1.59650 -1.23980 0.51686 2.96961 0.27209 2.55689 -1.40284 2.10407 -1.89432 0.42914 -2.23410 1.99170 -0.42449 -0.21418 -2.27157 1.59544 -1.13191 -2.92667 0.68231 -1.11244 2.76983 0.97508 -0.54105 1.30615 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00005 0.00005 0.00058 0.00010 -0.00073 -0.00000 0.00001 0.00000 0.00000 0.00013 0.00027 0.00002 -0.00006 -0.00020 0.00010 -0.00003 0.00001 0.00012 0.00002 0.00001 0.00045 -0.00001 -0.00005 -0.00025 -0.00001 0.00000 0.00009 -0.00002 -0.00002 -0.00006 0.00009 0.00012 -0.00003 0.00014 0.00005 -0.00003 -0.00010 -0.00002 0.00003 0.00009 0.00003 0.00027 0.00022 0.00006 0.00016 -0.00000 -0.00011 -0.00003 0.00005 -0.00001 -0.00010 0.00006 -0.00019 0.00009 -0.00001 0.00006 -0.00003 0.00031 -0.00027 -0.00004 -0.00022 0.00015 0.00006 0.00005 0.00001 -0.00007 -0.00006 -0.00008 0.00006 0.00009 -0.00028 -0.00001 0.00009 0.00013 -0.00004 0.00024 -0.00005 -0.00018 -0.00003 0.00009 0.00011 0.00026 -0.00008 -0.00005 0.00010 0.00030 -0.00030 -0.00082 -0.00026 -0.00078 0.00032 0.00022 0.00003 0.00044 0.00034 0.00015 -0.00000 0.00012 0.00020 -0.00003 0.00009 0.00017 0.00009 0.00021 0.00029 0.00068 0.00022 0.00064 0.00018 -0.00088 -0.00097 -0.00104 -0.00033 -0.00039 -0.00035 -0.00020 -0.00026 -0.00022 0.00005 0.00000 -0.00004 -0.00009 0.00022 0.00006 0.00024 0.00001 -0.00015 0.00004 -0.00039 -0.00010 -0.00008 -0.00035 -0.00006 -0.00004 0.00043 0.00043 0.00018 0.00040 0.00040 0.00015 0.00003 -0.00003 -0.00007 -0.00014 -0.00029 -0.00035 0.00115 0.00123 0.00000 0.00000 0.00004 -0.00009 0.00000 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00026 -0.00010 0.00000 -0.00003 -0.00001 0.00010 -0.00000 -0.00000 0.00011 0.00000 0.00000 -0.00019 0.00002 0.00002 -0.00007 -0.00001 0.00000 -0.00011 0.00001 0.00001 0.00000 -0.00010 -0.00005 0.00000 -0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00001 -0.00002 -0.00002 0.00010 -0.00004 -0.00002 0.00009 -0.00002 0.00004 -0.00000 -0.00002 -0.00002 0.00005 -0.00009 0.00001 -0.00001 -0.00010 0.00012 0.00007 0.00010 -0.00015 0.00003 0.00000 -0.00004 0.00006 0.00003 -0.00000 -0.00006 0.00013 0.00007 -0.00000 0.00001 0.00007 0.00002 -0.00007 -0.00019 0.00007 -0.00006 -0.00005 -0.00005 0.00003 -0.00000 0.00009 -0.00002 -0.00013 -0.00001 0.00008 0.00004 -0.00004 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1.82371 3.36815 1.85187 1.85903 1.83736 1.93596 1.70061 1.83862 2.01731 2.03443 2.01617 1.99352 1.56467 1.87262 1.87295 1.79498 2.03818 1.88545 1.87202 1.68519 1.81197 1.82937 1.82768 1.92081 1.95322 1.80796 2.06964 1.46656 1.88256 1.98683 2.19078 1.80016 2.13889 1.65294 1.86368 1.79820 2.15778 1.76521 1.78377 1.82233 2.91989 2.93680 3.03901 3.07654 3.20785 2.94025 2.87620 3.16255 2.93780 2.93831 2.95355 3.23487 3.09412 3.36482 2.97614 3.03660 3.06295 3.15803 3.09326 3.19270 3.09415 0.89289 -1.35839 -0.98793 3.04397 -2.44791 1.76372 -0.63554 -0.49593 -2.56749 1.31643 -1.59380 0.59554 -3.08077 2.44547 -1.64838 0.95850 0.45004 2.63937 -1.03693 -1.94159 2.21275 2.45508 0.32624 2.17101 -1.95980 0.09987 -2.42047 1.77758 -0.44972 -0.49963 -2.58476 1.47113 2.39094 0.53384 0.45432 -1.40277 0.47746 2.23403 -1.59620 -1.23991 0.51665 2.96961 0.27164 2.55692 -1.40282 2.10366 -1.89425 0.42920 -2.23435 1.99151 -0.42494 -0.21447 -2.27179 1.59494 -1.13183 -2.92673 0.68233 -1.11257 2.76964 0.97474 -0.53940 1.30793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001263 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.832444e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 6 7 7 7 7 9 9 10 12 13 15 15 15 17 17 19 19 19 22 22 22 25 25 2 3 14 22 9 13 13 17 8 11 20 26 10 12 19 25 14 16 23 28 18 21 20 21 28 23 24 27 26 27 0.9654 0.9822 1.7337 1.7944 1.0169 1.5764 0.9654 0.9663 0.9665 0.9664 1.8308 1.8469 1.0226 1.0359 1.5587 1.5219 0.9902 0.9739 1.7642 0.9774 0.9663 1.7521 0.9799 0.9848 1.858 0.9883 0.9651 1.7824 0.98 0.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 8 11 11 20 4 4 10 4 4 5 16 16 23 6 6 18 10 10 10 20 20 21 3 3 3 23 23 24 12 12 26 7 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 14 14 11 20 26 20 26 26 10 12 12 5 14 14 23 28 28 18 21 21 20 21 28 21 28 28 23 24 27 24 27 27 26 27 27 25 105.2763 110.9225 97.4344 105.3467 115.5752 116.5613 115.5226 114.2266 89.6474 107.2905 107.3083 102.8448 116.7576 108.0182 107.2562 96.5401 103.8193 104.8192 104.7203 110.0523 111.9126 103.5911 118.5833 84.0374 107.8579 113.8431 125.5125 103.1393 122.5256 94.7306 106.7817 103.0419 123.6252 101.1319 102.1979 104.4113 167.3049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 9 9 1 7 17 15 22 15 1 9 9 9 1 7 17 15 22 3 4 10 12 14 20 21 23 27 28 3 4 10 12 14 20 21 23 27 22 13 19 25 13 19 19 22 25 19 22 13 19 25 13 19 19 22 25 4 15 16 1 7 1 8 4 4 4 4 15 16 1 7 1 8 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.2624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.123 176.2693 183.7902 168.4757 164.7931 181.1998 168.3268 168.3512 169.2155 185.3503 177.293 192.7901 170.5155 173.9722 175.4805 180.9535 177.2346 182.9182 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 3 3 2 2 2 14 14 14 8 8 8 11 11 11 26 26 26 10 10 12 12 8 11 20 4 4 4 12 12 12 4 4 10 10 16 16 16 23 23 23 16 16 16 28 28 28 6 6 6 18 18 18 3 3 23 23 24 24 12 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 25 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 13 13 13 13 26 26 26 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 26 4 5 4 5 23 24 27 23 24 27 10 21 28 10 21 28 10 21 28 5 14 5 14 25 25 25 20 21 28 20 21 28 26 27 26 27 10 20 21 10 20 21 3 24 27 3 24 27 10 20 28 10 20 28 12 26 12 26 12 26 7 51.1787 -77.7781 -56.5885 174.4547 -140.2807 101.0435 -36.423 -28.442 -147.1178 75.4156 -91.3186 34.1194 -176.5259 140.1138 -94.4483 54.9065 25.7777 151.2157 -59.4296 -111.2769 126.7753 140.6353 18.6875 124.4672 -112.2059 5.8101 -138.6683 101.865 -25.7451 -28.6177 -148.0844 84.3055 136.9918 30.5918 26.0368 -80.3631 27.3463 127.9955 -91.4728 -71.0351 29.6141 170.1458 15.5897 146.499 -80.3767 120.5543 -108.5364 24.5879 -128.0045 114.1158 -24.3213 -12.2714 -130.1511 91.4118 -64.8536 -167.6856 39.0936 -63.7384 158.6999 55.8679 -30.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0259580669 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:1.7154,-.3139,-3.3489;1.8863,.6004,-3.5961;.7591,-.3343,-3.131;1.7346,.3793,-.0535;3.5093,-.154,-.8227;-.3694,-1.5785,4.6839;-2.5785,1.3407,1.1009;-2.7995,1.9801,1.7865;1.1173,.9911,.5141;.5222,.3936,1.0989;-3.4192,.9459,.8458;.4444,1.4552,-.1202;2.6124,-.5053,-.8445;2.3258,-.4456,-1.7938;-.4862,-2.1484,-.4227;.4528,-2.34,-.515;-.2497,-.6549,4.4384;.6757,-.4792,4.6388;-.5654,-.4238,1.7824;-1.3567,.14,1.6508;-.4472,-.5289,2.7587;-.8342,-.3386,-2.3849;-.758,-1.0218,-1.6724;-1.6078,-.5779,-2.9058;-.7048,1.9637,-.9555;-1.4389,1.9,-.3172;-.8376,1.1929,-1.5535;-.5451,-1.6357,.4054; 0.000000 0.962420 0.000000 0.981059 1.536418 0.000000 3.367527 3.552732 3.306373 0.000000 3.102408 3.300742 3.595076 2.006376 0.000000 8.394663 8.854008 7.993372 5.540974 6.884489 0.000000 6.401226 6.522571 5.643951 4.567277 6.557111 5.122454 0.000000 7.212424 7.268615 6.496321 5.148467 7.152873 5.192618 0.963174 0.000000 4.121074 4.199721 3.895132 1.038101 2.969867 5.118625 3.758374 4.235383 0.000000 4.659092 4.893549 4.298659 1.672818 3.593810 4.187563 3.242112 3.744790 1.026304 0.000000 6.748812 6.928053 5.908631 5.262296 7.210954 5.514007 0.963225 1.529246 4.548838 3.987937 0.000000 3.894805 3.858962 3.516618 1.681287 3.532214 5.739742 3.262242 3.799241 1.034607 1.618458 4.015012 0.000000 2.667035 3.053051 2.948274 1.475983 0.963495 6.372252 5.842725 6.510594 2.514018 2.992279 6.429849 3.011339 0.000000 1.675695 2.129637 2.062794 2.014636 1.558449 7.106945 5.968483 6.706121 2.975127 3.510775 6.473735 3.154979 0.993479 0.000000 4.095735 4.822358 3.489523 3.384890 4.483492 5.139579 4.344324 5.222690 3.647675 3.129502 4.448162 3.734138 3.532566 3.561899 0.000000 3.705396 4.493760 3.310603 3.041483 3.770361 5.318321 5.034666 5.876897 3.549271 3.175247 5.257495 3.815739 2.852838 2.955075 0.962774 0.000000 8.038617 8.407816 7.643079 5.018389 6.485396 0.963074 4.532668 4.525201 4.469727 3.584301 5.051265 5.071029 6.010218 6.746712 5.090828 5.279157 0.000000 8.056775 8.393157 7.771669 4.886328 6.161453 1.517530 5.139964 5.124553 4.401179 3.649141 5.760778 5.142347 5.815336 6.641050 5.454863 5.484064 0.963064 0.000000 5.616396 5.998989 5.089578 3.050523 4.843850 3.128951 2.762326 3.281743 2.538167 1.522547 3.301085 2.858393 4.123786 4.598836 2.800487 3.160169 2.684705 3.114976 0.000000 5.885605 6.185352 5.250447 3.538080 5.466488 3.623182 1.799148 2.342220 2.852550 1.974575 2.356146 2.847831 4.732473 5.076354 3.208427 3.757077 3.102928 3.666412 0.980452 0.000000 6.482735 6.863257 6.015167 3.673390 5.349897 2.194051 3.284239 3.573983 3.129949 2.132036 3.829739 3.608306 4.727038 5.331299 3.570125 3.848089 1.695939 2.190512 0.989090 1.581794 0.000000 2.725893 3.122457 1.759340 3.542599 4.619628 7.191773 4.244229 5.161349 3.739120 3.809631 4.332375 3.159401 3.778899 3.216647 2.692066 3.026368 6.855649 7.185645 4.176847 4.097463 5.161729 0.000000 3.070703 3.650212 2.213950 3.285833 4.436721 6.392412 4.072692 5.014288 3.514129 3.364842 4.158731 3.160789 3.508769 3.139495 1.704401 2.131482 6.142861 6.494741 3.511406 3.570966 4.469269 0.990114 0.000000 3.363013 3.751476 2.390014 4.497062 5.541087 7.754838 4.547175 5.475504 4.645818 4.638785 4.435915 4.013087 4.697265 4.089903 3.144889 3.614806 7.469102 7.883258 4.805103 4.619619 5.782394 0.962789 1.562210 0.000000 4.095536 3.942765 3.486685 3.045480 4.718175 6.667956 2.850840 3.450575 2.534877 2.862067 3.412975 1.508992 4.136678 3.961373 4.152255 4.478410 6.013176 6.258586 3.635310 3.247048 4.480469 2.713042 3.070808 3.328499 0.000000 4.903296 4.847398 4.212012 3.528984 5.381411 6.185006 1.903234 2.506629 2.837501 2.849694 2.486838 1.945190 4.740955 4.675018 4.160350 4.647104 5.527909 5.890217 3.251358 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3.88433 3.89674 3.90174 3.91427 3.92624 3.93030 3.93530 3.95267 3.96801 4.96400 4.97372 4.98627 5.00091 5.01339 5.02395 5.04056 5.04593 5.18687 5.37299 5.38711 5.39780 5.40385 5.40899 5.44968 5.47682 5.48886 5.58958 5.61000 5.64823 5.66422 5.67604 5.68430 5.68880 5.72253 5.75685 5.80772 49.85945 49.86831 49.87383 49.88838 49.90250 49.92955 49.93293 49.94572 49.98701 1-A. 5.3928 0.9918 -0.7139 5.5295 -26.6794 -27.6408 -59.0125 -2.9162 6.8960 10.8552 11.0982 10.1368 -21.2349 -2.9162 6.8960 10.8552 88.1023 14.8501 -8.6736 68.2941 -14.4583 -13.2637 -4.2473 -5.9148 7.9480 -29.9185 -1737.7253 -566.2265 -529.5443 -241.2300 192.9441 41.9345 94.5203 1.7269 43.0278 -149.1401 -291.6877 -156.2263 20.1518 1.3234 7.4681 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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3.918971 2.902560 3.132179 3.489104 1.979026 3.852613 3.569391 3.483937 3.576098 6.421646 6.814993 3.710461 3.433588 4.680321 1.782364 2.224554 2.452184 0.983764 1.551777 0.000000 4.563167 5.159507 4.009430 2.817587 3.959413 4.190702 3.808248 4.639950 2.947170 2.297826 4.091216 3.132882 3.165579 3.623645 0.977425 1.535756 4.088321 4.523098 1.858025 2.425777 2.558870 3.122931 2.224818 3.685935 3.743460 3.653629 3.387733 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:-3.7765,-.4853,-.1638;-4.0385,-.0049,-.9591;-3.2572,.1573,.3673;-.5733,-1.1138,-1.2481;-1.8066,-2.9086,-1.0354;4.5474,-1.8739,.9109;1.8249,2.5784,-.0135;2.4576,3.0134,-.6006;.1059,-.4346,-1.5818;.8951,-.4493,-.9316;1.8346,3.0968,.8021;-.2996,.5065,-1.4306;-1.6259,-2.0776,-.5785;-2.4845,-1.5899,-.5053;-.3048,-1.0231,1.7414;-.7333,-1.5814,1.0682;4.373,-1.4061,.0836;4.4026,-2.0914,-.597;1.9214,-.197,.214;2.0525,.7739,.196;2.8076,-.6225,.1548;-2.0075,1.0708,1.275;-1.3796,.3648,1.5651;-2.2151,1.5975,2.0566;-.7175,1.9075,-1.0077;.1368,2.2745,-.6983;-1.2226,1.7333,-.1817;.5316,-.7469,1.3177; 0.9737347 0.4912785 0.4093949 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.45D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 2.12167488e+00 3.90203061e-01 -2.80889466e-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 0.001124633 -0.002163212 -0.000873135 0.001227129 0.002944141 -0.001810580 -0.002765682 -0.000009039 0.000654046 -0.001290756 0.001549352 0.001550728 0.002972195 0.000487182 0.000290418 -0.001579108 -0.003504778 0.001131745 0.003161160 -0.000571436 -0.001647274 -0.000619410 0.002570207 0.002441533 0.000006729 0.000847019 0.000047310 0.001136276 0.000732612 -0.000700991 -0.002790593 -0.001509905 -0.001426400 0.001899070 -0.001384595 0.001270884 -0.000000329 -0.002308990 0.000231772 0.000109884 -0.000364504 -0.000415078 -0.002226315 -0.000924302 -0.001079526 0.003431763 -0.001389844 -0.000652751 -0.001221141 0.000868058 0.000059833 0.003409161 0.002013933 0.000882729 -0.000934209 -0.001698315 0.000272555 -0.001016587 0.000976749 -0.000152185 -0.000359249 -0.000080543 -0.001167909 0.000805946 0.000730988 -0.000351901 -0.000350868 -0.000493121 0.000208117 -0.001911404 -0.000525885 -0.001616167 -0.000056325 0.002472327 -0.001509096 -0.002040594 -0.000212746 0.001877769 -0.000139767 -0.000998012 -0.000934263 0.000018391 0.001946658 0.003417818 0.003504778 0.001553765 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.767830754518 -688.767831108039 -0.000000353522 -688.767831103904 0.000000004135 -688.767831114775 -0.000000010871 -688.767831114785 -0.000000000010 -688.767831114809 -0.000000000024 -688.767831115 6 6.863438456543e+02 -2.834078178210e+03 8.488848825305e+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) PT22666.100S Tue Aug 1 12:41:59 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 -0.703804 0.305846 0.409957 0.511491 0.345555 0.326528 -0.639046 0.329368 -0.642763 0.478861 0.325279 0.449950 -0.781755 0.465371 -0.643950 0.298468 -0.640536 0.325390 -0.888441 0.415138 0.517798 -0.741932 0.399412 0.338335 -0.726430 0.380724 0.403987 0.381200 1.00000 -19.17791 -19.14881 -19.14209 -19.14078 -19.13397 -19.13251 -19.13017 -19.12881 -19.12163 -1.08337 -1.03804 -1.03248 -1.03156 -1.02610 -1.01865 -1.01290 -1.00991 -1.00227 -0.58062 -0.56586 -0.55423 -0.54959 -0.54801 -0.54503 -0.54280 -0.53572 -0.53245 -0.52713 -0.45978 -0.44149 -0.42755 -0.42016 -0.40862 -0.40505 -0.39910 -0.38941 -0.37603 -0.34572 -0.34295 -0.33757 -0.33578 -0.33432 -0.33119 -0.32854 -0.32349 0.00127 0.02552 0.03470 0.05356 0.06220 0.07766 0.08837 0.09871 0.10343 0.10760 0.11712 0.12515 0.12911 0.13352 0.14877 0.14917 0.15115 0.15910 0.16241 0.16588 0.17375 0.18579 0.18924 0.19777 0.20171 0.20388 0.21204 0.21423 0.21949 0.22539 0.23806 0.24564 0.25074 0.25167 0.25406 0.25805 0.26542 0.26834 0.27161 0.27810 0.28052 0.28817 0.29084 0.29747 0.31084 0.31958 0.34551 0.34982 0.39261 0.41333 0.42293 0.44730 0.45754 0.46578 0.48216 0.49482 0.50135 0.50657 0.51485 0.52479 0.53224 0.53604 0.55356 0.56728 0.57447 0.58473 0.59326 0.60963 0.63346 0.64039 0.66138 0.66839 0.67901 0.69529 0.89266 0.91151 0.92520 0.94016 0.94777 0.95702 0.96782 0.97667 0.98010 1.00047 1.00621 1.02346 1.02427 1.03002 1.04459 1.05448 1.05999 1.06676 1.07410 1.08122 1.08568 1.09233 1.09822 1.10526 1.12015 1.12212 1.13987 1.20277 1.22332 1.23547 1.25739 1.26554 1.26723 1.27276 1.28607 1.28949 1.30506 1.32360 1.33729 1.34460 1.35332 1.36604 1.39192 1.39593 1.41876 1.42944 1.45682 1.47949 1.49300 1.52328 1.52846 1.54679 1.55653 1.56402 1.56761 1.58187 1.58454 1.59672 1.61152 1.64553 1.65523 1.68280 1.68856 1.69652 1.72150 1.72896 1.74522 1.75798 1.78443 1.81060 1.83712 1.87040 1.89610 1.96613 1.97255 2.01722 2.03736 2.05797 2.08320 2.10047 2.13439 2.16575 2.21058 2.21578 2.23315 2.27670 2.32196 2.34290 2.35502 2.37467 2.39690 2.44898 2.46753 2.53612 2.55335 2.55900 2.56198 2.57070 2.59154 2.60163 2.67567 2.69837 2.70861 2.72122 2.73679 2.76980 2.78685 2.79779 2.81794 2.83785 2.88610 2.92371 3.07136 3.08065 3.08628 3.09950 3.10244 3.10729 3.11223 3.12277 3.13560 3.13657 3.15207 3.16430 3.17584 3.17875 3.18982 3.21490 3.26853 3.28345 3.30323 3.30707 3.31196 3.31500 3.31940 3.33021 3.35904 3.36409 3.48251 3.65857 3.66691 3.68132 3.68635 3.71734 3.72611 3.74098 3.76628 3.86358 3.86796 3.88400 3.89204 3.90576 3.92697 3.93100 3.93697 3.94660 3.95404 4.96883 4.97094 4.99487 4.99728 5.00632 5.01379 5.03741 5.04955 5.17246 5.36929 5.37527 5.38834 5.40018 5.41282 5.43215 5.47029 5.50591 5.58761 5.60164 5.62999 5.65225 5.66596 5.67745 5.70247 5.71382 5.73413 5.73959 49.85665 49.86223 49.86741 49.88157 49.91045 49.92345 49.93592 49.94151 49.98672 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 -0.706817 0.313397 0.395034 0.476587 0.371480 0.325569 -0.643851 0.331260 -0.572149 0.463406 0.326823 0.447797 -0.774792 0.433612 -0.670056 0.327444 -0.644742 0.324600 -0.888839 0.413089 0.519146 -0.721747 0.368250 0.351580 -0.734196 0.400269 0.390864 0.376985 1.00000 2.20062699e+00 5.27870577e-01 -4.78626090e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5934 1.3417 -1.2165 5.8793 -28.5341 -25.4052 -57.2381 -2.1319 4.9987 14.4189 8.5250 11.6539 -20.1790 -2.1319 4.9987 14.4189 93.4962 8.3511 3.4988 70.9008 -21.8698 -11.9426 -2.2539 11.5395 0.5514 -24.5566 -1800.1281 -523.9528 -425.8045 -299.8102 142.5656 107.2756 103.4594 -6.6702 61.7793 -153.6202 -280.0968 -169.1034 17.9123 3.2594 -15.8757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7678311 3.539E-9 1.449E-5 11.170708,-17.5761733,6.4054653,-5.3996652,0.8416304,-5.8457754 C01 [X(H19O9)] -0.8473495 0.7010006 2.034966 0.000010119 0.000012923 -0.000000736 0.000003963 0.000007522 0.000001851 0.000011647 0.000007399 0.000009867 0.000004337 -0.000017599 -0.000009470 0.000006506 0.000004414 -0.000006313 -0.000005282 -0.000002532 -0.000002959 0.000021632 0.000000931 0.000010178 -0.000017025 -0.000014757 -0.000004266 -0.000019626 0.000012917 -0.000009283 -0.000004876 -0.000001409 0.000000825 -0.000005473 -0.000018232 -0.000009433 0.000013949 -0.000008534 0.000017309 -0.000006630 0.000051631 0.000033519 0.000010299 0.000001191 0.000009965 0.000013057 -0.000003641 -0.000000415 0.000014582 0.000001747 0.000007646 -0.000004335 0.000005202 -0.000009919 -0.000008664 -0.000003309 0.000002505 0.000008983 -0.000009091 -0.000003416 -0.000029123 0.000000971 -0.000012823 -0.000005069 -0.000004248 0.000011786 0.000011386 -0.000011110 -0.000001177 -0.000001629 0.000010477 -0.000016358 0.000005659 -0.000002656 -0.000000271 0.000013260 0.000018398 0.000029804 -0.000045199 -0.000039226 -0.000039138 -0.000002930 -0.000009744 -0.000010390 0.000006484 0.000010367 0.000001113 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:1.6365,-.1611,-3.4314;1.7635,.7658,-3.6696;.6861,-.2402,-3.1967;1.7088,.3997,-.0386;3.393,-.7851,-.7785;-.4397,-1.7942,4.6551;-2.6024,1.45,1.0652;-2.8297,2.1825,1.6533;1.1399,1.0589,.4866;.5592,.5148,1.1289;-3.4475,1.0636,.7996;.4453,1.4579,-.1701;2.4394,-.6986,-.9018;2.2845,-.4903,-1.8574;-.0374,-2.0271,-.319;.894,-1.7829,-.4652;-.3132,-.8475,4.509;.5791,-.6663,4.8324;-.5693,-.2898,1.8421;-1.3648,.2685,1.7164;-.4794,-.475,2.8051;-.9058,-.4769,-2.4031;-.7005,-1.1096,-1.672;-1.6715,-.8314,-2.8715;-.752,1.8888,-1.005;-1.472,1.841,-.342;-.8968,1.1045,-1.5809;-.2902,-1.518,.4761; Gaussian 16 GINC-CIBELES08 LAMSABHI Optimization basicity/ CONF123 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:1.6365,-.1611,-3.4314;1.7635,.7658,-3.6696;.6861,-.2402,-3.1967;1.7088,.3997,-.0386;3.393,-.7851,-.7785;-.4397,-1.7942,4.6551;-2.6024,1.45,1.0652;-2.8297,2.1825,1.6533;1.1399,1.0589,.4866;.5592,.5148,1.1289;-3.4475,1.0636,.7996;.4453,1.4579,-.1701;2.4394,-.6986,-.9018;2.2845,-.4903,-1.8574;-.0374,-2.0271,-.319;.894,-1.7829,-.4652;-.3132,-.8475,4.509;.5791,-.6663,4.8324;-.5693,-.2898,1.8421;-1.3648,.2685,1.7164;-.4794,-.475,2.8051;-.9058,-.4769,-2.4031;-.7005,-1.1096,-1.672;-1.6715,-.8314,-2.8715;-.752,1.8888,-1.005;-1.472,1.841,-.342;-.8968,1.1045,-1.5809;-.2902,-1.518,.4761; Optimization basicity/ CONF123 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/CONF123/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 6 7 7 7 7 9 9 10 12 13 15 15 15 17 17 19 19 19 22 22 22 25 25 2 3 14 22 9 13 13 17 8 11 20 26 10 12 19 25 14 16 23 28 18 21 20 21 28 23 24 27 26 27 0.9654 0.9822 1.7337 1.7944 1.0169 1.5764 0.9654 0.9663 0.9665 0.9664 1.8308 1.8469 1.0226 1.0359 1.5587 1.5219 0.9902 0.9739 1.7642 0.9774 0.9663 1.7521 0.9799 0.9848 1.858 0.9883 0.9651 1.7824 0.98 0.9838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 8 11 11 20 4 4 10 4 4 5 16 16 23 6 6 18 10 10 10 20 20 21 3 3 3 23 23 24 12 12 26 7 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 14 14 11 20 26 20 26 26 10 12 12 5 14 14 23 28 28 18 21 21 20 21 28 21 28 28 23 24 27 24 27 27 26 27 27 25 105.2763 110.9225 97.4344 105.3467 115.5752 116.5613 115.5226 114.2266 89.6474 107.2905 107.3083 102.8448 116.7576 108.0182 107.2562 96.5401 103.8193 104.8192 104.7203 110.0523 111.9126 103.5911 118.5833 84.0374 107.8579 113.8431 125.5125 103.1393 122.5256 94.7306 106.7817 103.0419 123.6252 101.1319 102.1979 104.4113 167.3049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 9 9 1 7 17 15 22 15 1 9 9 9 1 7 17 15 22 15 3 4 10 12 14 20 21 23 27 28 3 4 10 12 14 20 21 23 27 28 22 13 19 25 13 19 19 22 25 19 22 13 19 25 13 19 19 22 25 19 4 15 16 1 7 1 8 4 4 4 4 15 16 1 7 1 8 4 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.2624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.123 176.2693 183.7902 168.4757 164.7931 181.1998 168.3268 168.3512 169.2155 185.3503 177.293 192.7901 170.5155 173.9722 175.4805 180.9535 177.2346 182.9182 177.2626 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 3 3 2 2 2 14 14 14 8 8 8 11 11 11 26 26 26 10 10 12 12 8 11 20 4 4 4 12 12 12 4 4 10 10 16 16 16 23 23 23 16 16 16 28 28 28 6 6 6 18 18 18 3 3 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 25 25 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 13 13 13 13 26 26 26 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 26 26 4 5 4 5 23 24 27 23 24 27 10 21 28 10 21 28 10 21 28 5 14 5 14 25 25 25 20 21 28 20 21 28 26 27 26 27 10 20 21 10 20 21 3 24 27 3 24 27 10 20 28 10 20 28 12 26 12 26 12 26 7 7 51.1787 -77.7781 -56.5885 174.4547 -140.2807 101.0435 -36.423 -28.442 -147.1178 75.4156 -91.3186 34.1194 -176.5259 140.1138 -94.4483 54.9065 25.7777 151.2157 -59.4296 -111.2769 126.7753 140.6353 18.6875 124.4672 -112.2059 5.8101 -138.6683 101.865 -25.7451 -28.6177 -148.0844 84.3055 136.9918 30.5918 26.0368 -80.3631 27.3463 127.9955 -91.4728 -71.0351 29.6141 170.1458 15.5897 146.499 -80.3767 120.5543 -108.5364 24.5879 -128.0045 114.1158 -24.3213 -12.2714 -130.1511 91.4118 -64.8536 -167.6856 39.0936 -63.7384 158.6999 55.8679 -30.9999 74.8371 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00038 0.00081 0.00116 0.00139 0.00152 0.00195 0.00226 0.00284 0.00297 0.00340 0.00347 0.00382 0.00475 0.00568 0.00598 0.00627 0.00683 0.00721 0.00730 0.00777 0.00816 0.00895 0.00958 0.00988 0.01052 0.01108 0.01221 0.01277 0.01325 0.01358 0.01394 0.01448 0.01507 0.01571 0.01623 0.01757 0.01852 0.01945 0.02005 0.02098 0.02251 0.02286 0.02499 0.02631 0.02988 0.03123 0.03260 0.04109 0.04325 0.04868 0.05295 0.05646 0.06091 0.06307 0.06344 0.07009 0.07459 0.09726 0.28385 0.33886 0.35471 0.41028 0.43186 0.43638 0.44314 0.45588 0.45888 0.46270 0.47104 0.47767 0.52233 0.52252 0.52489 0.52540 0.52603 0.52658 0.52771 Angle between quadratic step and forces= 76.89 degrees. 1 2 3 0.00168974 0.00000430 0.00000000 0.00000377 0.00000171 0.00000171 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82433 1.85608 3.27626 3.39101 1.92165 2.97900 1.82435 1.82597 1.82641 1.82628 3.45973 3.49010 1.93250 1.95750 2.94544 2.87591 1.87120 1.84037 3.33384 1.84707 1.82603 3.31097 1.85173 1.86099 3.51116 1.86766 1.82371 3.36818 1.85188 1.85904 1.83742 1.93596 1.70055 1.83865 2.01717 2.03438 2.01625 1.99363 1.56464 1.87257 1.87288 1.79498 2.03780 1.88527 1.87197 1.68494 1.81199 1.82944 1.82771 1.92078 1.95324 1.80801 2.06967 1.46673 1.88247 1.98694 2.19061 1.80012 2.13848 1.65336 1.86369 1.79842 2.15767 1.76509 1.78369 1.82232 2.92002 2.93673 3.03902 3.07648 3.20774 2.94046 2.87618 3.16253 2.93786 2.93828 2.95337 3.23497 3.09435 3.36482 2.97606 3.03639 3.06271 3.15823 3.09333 3.19252 3.09382 0.89324 -1.35748 -0.98766 3.04481 -2.44836 1.76354 -0.63570 -0.49641 -2.56769 1.31625 -1.59381 0.59549 -3.08096 2.44545 -1.64843 0.95830 0.44991 2.63921 -1.03724 -1.94215 2.21265 2.45455 0.32616 2.17236 -1.95836 0.10141 -2.42022 1.77788 -0.44934 -0.49947 -2.58456 1.47141 2.39096 0.53393 0.45443 -1.40260 0.47728 2.23394 -1.59650 -1.23980 0.51686 2.96961 0.27209 2.55689 -1.40284 2.10407 -1.89432 0.42914 -2.23410 1.99170 -0.42449 -0.21418 -2.27157 1.59544 -1.13191 -2.92667 0.68231 -1.11244 2.76983 0.97508 -0.54105 1.30615 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00023 0.00002 0.00020 -0.00149 -0.00000 0.00000 0.00001 0.00001 -0.00134 -0.00003 0.00010 -0.00033 -0.00044 0.00101 0.00001 0.00001 0.00094 -0.00002 0.00000 -0.00042 0.00009 0.00004 0.00034 -0.00009 0.00000 -0.00007 -0.00001 0.00001 0.00001 0.00029 0.00004 -0.00000 0.00038 0.00067 -0.00109 -0.00049 0.00055 0.00007 -0.00001 -0.00001 0.00150 0.00049 -0.00003 0.00022 -0.00006 0.00074 -0.00003 0.00015 -0.00069 -0.00031 -0.00111 -0.00040 0.00004 -0.00031 0.00153 0.00031 0.00155 -0.00035 0.00006 -0.00089 -0.00085 0.00045 0.00018 -0.00002 -0.00014 0.00022 0.00003 0.00012 -0.00008 0.00010 -0.00006 0.00015 -0.00049 0.00052 0.00010 0.00001 -0.00014 -0.00009 0.00009 0.00040 0.00019 -0.00109 -0.00030 0.00088 0.00063 -0.00003 -0.00215 -0.00012 -0.00225 0.00012 -0.00115 -0.00081 0.00051 -0.00076 -0.00042 0.00073 -0.00084 0.00126 0.00143 -0.00013 0.00197 0.00184 0.00027 0.00237 0.00166 0.00025 0.00165 0.00024 -0.01534 -0.01520 -0.01626 -0.00066 0.00023 -0.00101 -0.00062 0.00027 -0.00096 -0.00120 -0.00134 -0.00127 -0.00141 0.00057 0.00009 0.00200 0.00018 -0.00030 0.00161 -0.00085 0.00123 -0.00033 -0.00082 0.00126 -0.00030 -0.00372 -0.00239 -0.00445 -0.00413 -0.00279 -0.00486 0.00074 0.00022 0.00095 0.00043 -0.00061 -0.00113 0.01596 0.01629 -0.00000 -0.00003 -0.00023 0.00002 0.00020 -0.00149 -0.00000 0.00000 0.00001 0.00001 -0.00133 -0.00003 0.00010 -0.00033 -0.00044 0.00101 0.00001 0.00001 0.00094 -0.00002 0.00000 -0.00042 0.00009 0.00004 0.00034 -0.00009 0.00000 -0.00007 -0.00001 0.00001 0.00001 0.00029 0.00005 -0.00001 0.00038 0.00067 -0.00109 -0.00048 0.00054 0.00007 -0.00001 -0.00001 0.00150 0.00049 -0.00003 0.00022 -0.00006 0.00074 -0.00003 0.00015 -0.00069 -0.00031 -0.00111 -0.00040 0.00004 -0.00031 0.00153 0.00031 0.00155 -0.00035 0.00006 -0.00089 -0.00085 0.00045 0.00018 -0.00002 -0.00016 0.00022 0.00003 0.00012 -0.00008 0.00010 -0.00006 0.00014 -0.00049 0.00052 0.00010 0.00001 -0.00015 -0.00009 0.00009 0.00040 0.00019 -0.00109 -0.00030 0.00089 0.00063 -0.00003 -0.00215 -0.00012 -0.00225 0.00012 -0.00115 -0.00081 0.00051 -0.00076 -0.00043 0.00073 -0.00084 0.00126 0.00143 -0.00013 0.00197 0.00184 0.00027 0.00237 0.00166 0.00025 0.00165 0.00024 -0.01534 -0.01520 -0.01626 -0.00066 0.00023 -0.00100 -0.00062 0.00027 -0.00096 -0.00120 -0.00134 -0.00127 -0.00141 0.00057 0.00009 0.00200 0.00018 -0.00030 0.00161 -0.00085 0.00123 -0.00033 -0.00082 0.00126 -0.00030 -0.00372 -0.00238 -0.00445 -0.00413 -0.00279 -0.00486 0.00074 0.00022 0.00095 0.00043 -0.00061 -0.00112 0.01596 0.01628 1.82433 1.85605 3.27603 3.39103 1.92186 2.97752 1.82435 1.82597 1.82642 1.82629 3.45840 3.49007 1.93261 1.95717 2.94500 2.87692 1.87121 1.84037 3.33478 1.84705 1.82603 3.31055 1.85182 1.86103 3.51150 1.86757 1.82371 3.36811 1.85187 1.85906 1.83743 1.93626 1.70060 1.83864 2.01755 2.03505 2.01516 1.99315 1.56519 1.87264 1.87288 1.79497 2.03930 1.88577 1.87194 1.68516 1.81193 1.83018 1.82768 1.92092 1.95255 1.80770 2.06856 1.46633 1.88251 1.98663 2.19214 1.80043 2.14002 1.65301 1.86375 1.79753 2.15682 1.76553 1.78387 1.82230 2.91986 2.93696 3.03905 3.07660 3.20767 2.94055 2.87612 3.16268 2.93736 2.93881 2.95346 3.23498 3.09420 3.36473 2.97615 3.03679 3.06291 3.15714 3.09303 3.19341 3.09445 0.89321 -1.35964 -0.98778 3.04256 -2.44824 1.76240 -0.63651 -0.49590 -2.56845 1.31583 -1.59308 0.59466 -3.07969 2.44688 -1.64856 0.96027 0.45174 2.63948 -1.03487 -1.94049 2.21290 2.45620 0.32640 2.15702 -1.97357 0.08514 -2.42088 1.77811 -0.45034 -0.50009 -2.58429 1.47045 2.38976 0.53259 0.45316 -1.40401 0.47785 2.23403 -1.59450 -1.23962 0.51656 2.97121 0.27124 2.55812 -1.40317 2.10325 -1.89306 0.42884 -2.23782 1.98931 -0.42894 -0.21831 -2.27436 1.59058 -1.13117 -2.92644 0.68326 -1.11201 2.76923 0.97396 -0.52509 1.32244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.007203 0.001688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.430886e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 610.0963484970 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) -0.0263976355 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965394 0.000000 0.982194 1.548013 0.000000 3.439596 3.649794 3.380621 0.000000 3.242301 3.663200 3.670390 2.188029 0.000000 8.506995 8.983742 8.082820 5.608943 6.725414 0.000000 6.386268 6.476728 5.642219 4.572610 6.658828 5.299936 0.000000 7.162044 7.172057 6.461632 5.161376 7.310446 5.526032 0.966496 0.000000 4.133511 4.212923 3.931893 1.016895 3.174442 5.292595 3.806958 4.287404 0.000000 4.734341 4.953666 4.392769 1.642566 3.654884 4.331667 3.297663 3.813281 1.022637 0.000000 6.726693 6.871410 5.895418 5.266029 7.259471 5.663821 0.966425 1.537042 4.598059 4.057483 0.000000 3.831060 3.803105 3.478765 1.653441 3.753750 5.885716 3.288521 3.817752 1.035863 1.609283 4.031007 0.000000 2.707825 3.203409 2.924124 1.576421 0.965406 6.353631 5.822878 6.526363 2.589437 3.021812 6.376169 3.027024 0.000000 1.733722 2.265649 2.100277 2.105058 1.574692 7.178698 6.015686 6.754573 3.033834 3.592308 6.506123 3.166292 0.990198 0.000000 3.996388 4.719105 3.463754 3.002905 3.677102 4.995741 4.537195 5.422966 3.399789 2.985603 4.736326 3.521503 2.870382 3.181175 0.000000 3.461200 4.185671 3.143887 2.368486 2.709010 5.291132 5.001878 5.837700 3.007024 2.816512 5.343273 3.285057 1.937693 2.354297 0.973881 0.000000 8.205079 8.590997 7.793909 5.130817 6.457359 0.966260 4.730625 4.865057 4.682497 3.747302 5.218832 5.271074 6.072592 6.885274 4.977711 5.203407 0.000000 8.346508 8.702735 8.041079 5.112676 6.278053 1.530321 5.365886 5.462824 4.709213 3.887336 5.955683 5.436448 6.028525 6.905987 5.363700 5.423187 0.966293 0.000000 5.717666 6.077359 5.192976 3.033508 4.776201 3.192679 2.786389 3.355205 2.564658 1.558660 3.347011 2.851739 4.092457 4.676559 2.823397 3.113531 2.736676 3.225353 0.000000 5.974272 6.248342 5.348117 3.541781 5.474513 3.707605 1.830812 2.411169 2.900078 2.026678 2.410509 2.872214 4.718232 5.163764 3.342815 3.750894 3.185922 3.789757 0.979893 0.000000 6.593160 6.963590 6.118370 3.693260 5.285222 2.272540 3.352588 3.729974 3.217186 2.206352 3.898570 3.666426 4.723419 5.420163 3.516339 3.780451 1.752088 2.295035 0.984791 1.588031 0.000000 2.760583 3.205249 1.794445 3.632560 4.605851 7.195106 4.315154 5.218083 3.859253 3.950253 4.369220 3.248907 3.673324 3.236694 2.738727 2.949582 6.947336 7.388712 4.262542 4.211392 5.225576 0.000000 3.075209 3.684913 2.236763 3.278857 4.202437 6.369352 4.202503 5.140928 3.570568 3.474271 4.286848 3.187593 3.259023 3.054250 1.764192 2.110023 6.198711 6.643923 3.610810 3.717684 4.527259 0.988324 0.000000 3.421408 3.871329 2.452271 4.579027 5.480138 7.687205 4.644232 5.558677 4.770104 4.774022 4.496833 4.125453 4.560352 4.098173 3.258124 3.643793 7.504475 8.027622 4.870895 4.727785 5.811330 0.965066 1.568091 0.000000 3.974238 3.832587 3.376938 3.034291 4.937780 6.760067 2.811161 3.386760 2.548104 2.856663 3.347112 1.521868 4.109758 3.950515 4.039275 4.059778 6.171251 6.509657 3.589602 3.225962 4.492043 2.752238 3.072066 3.424699 0.000000 4.818293 4.764182 4.139738 3.505341 5.545742 6.265079 1.846883 2.437506 2.849670 2.836949 2.410350 1.962731 4.697042 4.673603 4.125646 4.329614 5.665991 6.104787 3.182011 2.592534 4.031523 3.152935 3.327095 3.684994 0.979973 0.000000 3.382932 3.399245 2.631425 3.108830 4.755716 6.891885 3.167058 3.918971 2.902560 3.132179 3.489104 1.979026 3.852613 3.569391 3.483937 3.576098 6.421646 6.814993 3.710461 3.433588 4.680321 1.782364 2.224554 2.452184 0.983764 1.551777 0.000000 4.563167 5.159507 4.009430 2.817587 3.959413 4.190702 3.808248 4.639950 2.947170 2.297826 4.091216 3.132882 3.165579 3.623645 0.977425 1.535756 4.088321 4.523098 1.858025 2.425777 2.558870 3.122931 2.224818 3.685935 3.743460 3.653629 3.387733 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:-3.7765,-.4853,-.1638;-4.0385,-.0049,-.9591;-3.2572,.1573,.3673;-.5733,-1.1138,-1.2481;-1.8066,-2.9086,-1.0354;4.5474,-1.8739,.9109;1.8249,2.5784,-.0135;2.4576,3.0134,-.6006;.1059,-.4346,-1.5818;.8951,-.4493,-.9316;1.8346,3.0968,.8021;-.2996,.5065,-1.4306;-1.6259,-2.0776,-.5785;-2.4845,-1.5899,-.5053;-.3048,-1.0231,1.7414;-.7333,-1.5814,1.0682;4.373,-1.4061,.0836;4.4026,-2.0914,-.597;1.9214,-.197,.214;2.0525,.7739,.196;2.8076,-.6225,.1548;-2.0075,1.0708,1.275;-1.3796,.3648,1.5651;-2.2151,1.5975,2.0566;-.7175,1.9075,-1.0077;.1368,2.2745,-.6983;-1.2226,1.7333,-.1817;.5316,-.7469,1.3177; 0.9737347 0.4912785 0.4093949 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= 1.45D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767831114835 -688.767831115 1 6.863438503651e+02 -2.834078191545e+03 8.488848911548e+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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.71D+01 1.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.24D+00 1.66D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.07D-02 8.71D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.87D-05 5.65D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.62D-08 2.47D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.00D-11 5.17D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.74D-14 3.20D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 3.25D-17 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.69D-14 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.559 -0.894 97.532 1.045 1.731 90.442 91.532 -0.439 91.049 0.935 2.395 86.158 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4248.500S Tue Aug 1 12:50:54 2023 -19.17791 -19.14881 -19.14209 -19.14078 -19.13397 -19.13251 -19.13017 -19.12881 -19.12163 -1.08337 -1.03804 -1.03248 -1.03156 -1.02610 -1.01865 -1.01290 -1.00991 -1.00227 -0.58062 -0.56586 -0.55423 -0.54959 -0.54801 -0.54503 -0.54280 -0.53572 -0.53245 -0.52713 -0.45978 -0.44149 -0.42755 -0.42016 -0.40862 -0.40505 -0.39910 -0.38941 -0.37603 -0.34572 -0.34295 -0.33757 -0.33578 -0.33432 -0.33119 -0.32854 -0.32349 0.00127 0.02552 0.03470 0.05356 0.06220 0.07766 0.08837 0.09871 0.10343 0.10760 0.11712 0.12515 0.12911 0.13352 0.14877 0.14917 0.15115 0.15910 0.16241 0.16588 0.17375 0.18579 0.18924 0.19777 0.20171 0.20388 0.21204 0.21423 0.21949 0.22539 0.23806 0.24564 0.25074 0.25167 0.25406 0.25805 0.26542 0.26834 0.27161 0.27810 0.28052 0.28817 0.29084 0.29747 0.31084 0.31958 0.34551 0.34982 0.39261 0.41333 0.42293 0.44730 0.45754 0.46578 0.48216 0.49482 0.50135 0.50657 0.51485 0.52479 0.53224 0.53604 0.55356 0.56728 0.57447 0.58473 0.59326 0.60963 0.63346 0.64039 0.66138 0.66839 0.67901 0.69529 0.89266 0.91151 0.92520 0.94016 0.94777 0.95702 0.96782 0.97667 0.98010 1.00047 1.00621 1.02346 1.02427 1.03002 1.04459 1.05448 1.05999 1.06676 1.07410 1.08122 1.08568 1.09233 1.09822 1.10526 1.12015 1.12212 1.13987 1.20277 1.22332 1.23547 1.25739 1.26554 1.26723 1.27276 1.28607 1.28949 1.30506 1.32360 1.33729 1.34460 1.35332 1.36604 1.39192 1.39593 1.41876 1.42944 1.45682 1.47949 1.49300 1.52328 1.52846 1.54679 1.55653 1.56402 1.56761 1.58187 1.58454 1.59672 1.61152 1.64553 1.65523 1.68280 1.68856 1.69652 1.72150 1.72896 1.74522 1.75798 1.78443 1.81060 1.83712 1.87040 1.89610 1.96613 1.97255 2.01722 2.03736 2.05797 2.08320 2.10047 2.13439 2.16575 2.21058 2.21578 2.23315 2.27670 2.32196 2.34290 2.35502 2.37467 2.39690 2.44898 2.46753 2.53612 2.55335 2.55900 2.56198 2.57070 2.59154 2.60163 2.67567 2.69837 2.70861 2.72122 2.73679 2.76980 2.78685 2.79779 2.81794 2.83785 2.88610 2.92371 3.07136 3.08065 3.08628 3.09950 3.10244 3.10729 3.11223 3.12277 3.13560 3.13657 3.15207 3.16430 3.17584 3.17875 3.18982 3.21490 3.26853 3.28345 3.30323 3.30707 3.31196 3.31500 3.31940 3.33021 3.35904 3.36409 3.48251 3.65857 3.66691 3.68132 3.68635 3.71734 3.72611 3.74098 3.76628 3.86358 3.86796 3.88400 3.89204 3.90576 3.92697 3.93100 3.93697 3.94660 3.95404 4.96883 4.97094 4.99487 4.99728 5.00632 5.01379 5.03741 5.04955 5.17246 5.36929 5.37527 5.38834 5.40018 5.41282 5.43215 5.47029 5.50591 5.58761 5.60164 5.62999 5.65225 5.66596 5.67745 5.70247 5.71382 5.73413 5.73959 49.85665 49.86223 49.86741 49.88157 49.91045 49.92345 49.93592 49.94151 49.98672 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 -0.706817 0.313397 0.395034 0.476587 0.371480 0.325569 -0.643851 0.331260 -0.572149 0.463406 0.326823 0.447797 -0.774792 0.433612 -0.670056 0.327444 -0.644742 0.324600 -0.888839 0.413089 0.519146 -0.721747 0.368250 0.351580 -0.734197 0.400269 0.390864 0.376985 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 0.001614 0.014232 0.815640 0.030300 0.034373 0.005427 0.043395 -0.001918 0.056937 1.00000 2.20062701e+00 5.27870390e-01 -4.78625786e-01 9.95590044e+01 -8.93767568e-01 9.75320107e+01 1.04541977e+00 1.73085223e+00 9.04415252e+01 -17.0050 -11.1335 -0.0012 -0.0009 0.0005 8.8815 22.5361 31.6034 39.5151 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 22.2253 31.5383 39.2360 53.4939 64.5666 81.4994 82.9321 96.3802 114.9498 132.6862 140.6685 161.2965 177.4454 198.3860 200.6882 210.8173 221.8888 225.6089 237.1401 245.3534 264.7496 274.0504 282.0415 285.5457 290.7207 294.4294 301.5025 314.2622 321.0761 348.3361 382.0846 414.7402 492.9287 498.6477 565.6094 587.1597 644.1627 659.9612 692.5648 708.8197 738.6399 760.1682 801.4032 807.2608 846.7740 860.3932 973.7524 988.8281 1373.0903 1582.0249 1590.1941 1595.3136 1603.8820 1615.8202 1621.6587 1649.1973 1654.4090 1722.1971 1779.9162 2439.9097 2691.9544 2862.8172 3286.2435 3315.2437 3388.9656 3429.7983 3471.9760 3503.6774 3527.0498 3563.5724 3648.6082 3775.8194 3776.2405 3826.1577 3828.2062 3833.2285 3852.9508 3855.3900 4.9618 4.6254 4.9938 5.3998 4.6781 5.7937 6.8401 5.7877 6.1002 1.0727 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0.138640e+01 0.141888 0.326709 22 0.136328e+01 0.134584 0.309892 23 0.134480e+01 0.128657 0.296243 24 0.133707e+01 0.126153 0.290478 25 0.132604e+01 0.122558 0.282199 26 0.131842e+01 0.120053 0.276433 27 0.130448e+01 0.115437 0.265804 28 0.128118e+01 0.107612 0.247785 29 0.126964e+01 0.103679 0.238731 30 0.122880e+01 0.089480 0.206035 31 0.118795e+01 0.074797 0.172227 32 0.115626e+01 0.063057 0.145194 33 0.110213e+01 0.042234 0.097248 34 0.109908e+01 0.041029 0.094472 35 0.106981e+01 0.029307 0.067482 36 0.106248e+01 0.026323 0.060610 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.196116e+07 6.292513 14.489046 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5934 1.3417 -1.2165 5.8793 -28.5341 -25.4052 -57.2381 -2.1319 4.9987 14.4189 8.5250 11.6539 -20.1790 -2.1319 4.9987 14.4189 93.4962 8.3511 3.4988 70.9008 -21.8698 -11.9426 -2.2539 11.5395 0.5514 -24.5566 -1800.1280 -523.9527 -425.8045 -299.8102 142.5656 107.2756 103.4594 -6.6703 61.7793 -153.6201 -280.0968 -169.1034 17.9123 3.2594 -15.8757 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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 -688.7678311 1.212E-9 1.449E-5 0.2319287 0.2550165 -688.5128147 -688.5118705 -688.5877237 11.1707088,-17.5761749,6.4054661,-5.3996658,0.8416294,-5.8457741 C01 [X(H19O9)] -0.8473495 0.7010002 2.034966 -1.0321103 -0.1169092 -0.0127688 -0.0910295 -0.6635419 0.0585594 -0.0144255 0.0424018 -1.1576528 0.3746455 0.067438 -0.0138903 0.012356 0.3013808 0.025404 0.0009283 0.0156738 0.4322534 0.8721318 0.1212786 -0.2006462 0.1577836 0.3727127 -0.0304821 -0.1933165 -0.0192546 0.4937943 0.790003 -0.4079886 -0.3637809 -0.4179712 0.8207622 0.4030977 -0.3550476 0.3946207 0.6886256 0.3382218 -0.0008361 0.0153414 -0.0216573 0.4300637 0.0033146 0.0761347 -0.0047192 0.3651151 0.394293 0.0506177 -0.0474886 0.0129113 0.3370349 0.0284889 -0.0310872 0.0441304 0.4117741 -0.8091586 0.0502749 0.0209578 0.0478009 -0.8317969 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0.000029788 -0.000045228 -0.000039235 -0.000039103 -0.000002931 -0.000009784 -0.000010409 0.000006481 0.000010374 0.000001118 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:1.6365,-.1611,-3.4314;1.7635,.7658,-3.6696;.6861,-.2402,-3.1967;1.7088,.3997,-.0386;3.393,-.7851,-.7785;-.4397,-1.7942,4.6551;-2.6024,1.45,1.0652;-2.8297,2.1825,1.6533;1.1399,1.0589,.4866;.5592,.5148,1.1289;-3.4475,1.0636,.7996;.4453,1.4579,-.1701;2.4394,-.6986,-.9018;2.2845,-.4903,-1.8574;-.0374,-2.0271,-.319;.894,-1.7829,-.4652;-.3132,-.8475,4.509;.5791,-.6663,4.8324;-.5693,-.2898,1.8421;-1.3648,.2685,1.7164;-.4794,-.475,2.8051;-.9058,-.4769,-2.4031;-.7005,-1.1096,-1.672;-1.6715,-.8314,-2.8715;-.752,1.8888,-1.005;-1.472,1.841,-.342;-.8968,1.1045,-1.5809;-.2902,-1.518,.4761; 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:1.6365,-.1611,-3.4314;1.7635,.7658,-3.6696;.6861,-.2402,-3.1967;1.7088,.3997,-.0386;3.393,-.7851,-.7785;-.4397,-1.7942,4.6551;-2.6024,1.45,1.0652;-2.8297,2.1825,1.6533;1.1399,1.0589,.4866;.5592,.5148,1.1289;-3.4475,1.0636,.7996;.4453,1.4579,-.1701;2.4394,-.6986,-.9018;2.2845,-.4903,-1.8574;-.0374,-2.0271,-.319;.894,-1.7829,-.4652;-.3132,-.8475,4.509;.5791,-.6663,4.8324;-.5693,-.2898,1.8421;-1.3648,.2685,1.7164;-.4794,-.475,2.8051;-.9058,-.4769,-2.4031;-.7005,-1.1096,-1.672;-1.6715,-.8314,-2.8715;-.752,1.8888,-1.005;-1.472,1.841,-.342;-.8968,1.1045,-1.5809;-.2902,-1.518,.4761; 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/ CONF123 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 45 610.0963484970 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) -0.0263976355 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965394 0.000000 0.982194 1.548013 0.000000 3.439596 3.649794 3.380621 0.000000 3.242301 3.663200 3.670390 2.188029 0.000000 8.506995 8.983742 8.082820 5.608943 6.725414 0.000000 6.386268 6.476728 5.642219 4.572610 6.658828 5.299936 0.000000 7.162044 7.172057 6.461632 5.161376 7.310446 5.526032 0.966496 0.000000 4.133511 4.212923 3.931893 1.016895 3.174442 5.292595 3.806958 4.287404 0.000000 4.734341 4.953666 4.392769 1.642566 3.654884 4.331667 3.297663 3.813281 1.022637 0.000000 6.726693 6.871410 5.895418 5.266029 7.259471 5.663821 0.966425 1.537042 4.598059 4.057483 0.000000 3.831060 3.803105 3.478765 1.653441 3.753750 5.885716 3.288521 3.817752 1.035863 1.609283 4.031007 0.000000 2.707825 3.203409 2.924124 1.576421 0.965406 6.353631 5.822878 6.526363 2.589437 3.021812 6.376169 3.027024 0.000000 1.733722 2.265649 2.100277 2.105058 1.574692 7.178698 6.015686 6.754573 3.033834 3.592308 6.506123 3.166292 0.990198 0.000000 3.996388 4.719105 3.463754 3.002905 3.677102 4.995741 4.537195 5.422966 3.399789 2.985603 4.736326 3.521503 2.870382 3.181175 0.000000 3.461200 4.185671 3.143887 2.368486 2.709010 5.291132 5.001878 5.837700 3.007024 2.816512 5.343273 3.285057 1.937693 2.354297 0.973881 0.000000 8.205079 8.590997 7.793909 5.130817 6.457359 0.966260 4.730625 4.865057 4.682497 3.747302 5.218832 5.271074 6.072592 6.885274 4.977711 5.203407 0.000000 8.346508 8.702735 8.041079 5.112676 6.278053 1.530321 5.365886 5.462824 4.709213 3.887336 5.955683 5.436448 6.028525 6.905987 5.363700 5.423187 0.966293 0.000000 5.717666 6.077359 5.192976 3.033508 4.776201 3.192679 2.786389 3.355205 2.564658 1.558660 3.347011 2.851739 4.092457 4.676559 2.823397 3.113531 2.736676 3.225353 0.000000 5.974272 6.248342 5.348117 3.541781 5.474513 3.707605 1.830812 2.411169 2.900078 2.026678 2.410509 2.872214 4.718232 5.163764 3.342815 3.750894 3.185922 3.789757 0.979893 0.000000 6.593160 6.963590 6.118370 3.693260 5.285222 2.272540 3.352588 3.729974 3.217186 2.206352 3.898570 3.666426 4.723419 5.420163 3.516339 3.780451 1.752088 2.295035 0.984791 1.588031 0.000000 2.760583 3.205249 1.794445 3.632560 4.605851 7.195106 4.315154 5.218083 3.859253 3.950253 4.369220 3.248907 3.673324 3.236694 2.738727 2.949582 6.947336 7.388712 4.262542 4.211392 5.225576 0.000000 3.075209 3.684913 2.236763 3.278857 4.202437 6.369352 4.202503 5.140928 3.570568 3.474271 4.286848 3.187593 3.259023 3.054250 1.764192 2.110023 6.198711 6.643923 3.610810 3.717684 4.527259 0.988324 0.000000 3.421408 3.871329 2.452271 4.579027 5.480138 7.687205 4.644232 5.558677 4.770104 4.774022 4.496833 4.125453 4.560352 4.098173 3.258124 3.643793 7.504475 8.027622 4.870895 4.727785 5.811330 0.965066 1.568091 0.000000 3.974238 3.832587 3.376938 3.034291 4.937780 6.760067 2.811161 3.386760 2.548104 2.856663 3.347112 1.521868 4.109758 3.950515 4.039275 4.059778 6.171251 6.509657 3.589602 3.225962 4.492043 2.752238 3.072066 3.424699 0.000000 4.818293 4.764182 4.139738 3.505341 5.545742 6.265079 1.846883 2.437506 2.849670 2.836949 2.410350 1.962731 4.697042 4.673603 4.125646 4.329614 5.665991 6.104787 3.182011 2.592534 4.031523 3.152935 3.327095 3.684994 0.979973 0.000000 3.382932 3.399245 2.631425 3.108830 4.755716 6.891885 3.167058 3.918971 2.902560 3.132179 3.489104 1.979026 3.852613 3.569391 3.483937 3.576098 6.421646 6.814993 3.710461 3.433588 4.680321 1.782364 2.224554 2.452184 0.983764 1.551777 0.000000 4.563167 5.159507 4.009430 2.817587 3.959413 4.190702 3.808248 4.639950 2.947170 2.297826 4.091216 3.132882 3.165579 3.623645 0.977425 1.535756 4.088321 4.523098 1.858025 2.425777 2.558870 3.122931 2.224818 3.685935 3.743460 3.653629 3.387733 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:-3.7765,-.4853,-.1638;-4.0385,-.0049,-.9591;-3.2572,.1573,.3673;-.5733,-1.1138,-1.2481;-1.8066,-2.9086,-1.0354;4.5474,-1.8739,.9109;1.8249,2.5784,-.0135;2.4576,3.0134,-.6006;.1059,-.4346,-1.5818;.8951,-.4493,-.9316;1.8346,3.0968,.8021;-.2996,.5065,-1.4306;-1.6259,-2.0776,-.5785;-2.4845,-1.5899,-.5053;-.3048,-1.0231,1.7414;-.7333,-1.5814,1.0682;4.373,-1.4061,.0836;4.4026,-2.0914,-.597;1.9214,-.197,.214;2.0525,.7739,.196;2.8076,-.6225,.1548;-2.0075,1.0708,1.275;-1.3796,.3648,1.5651;-2.2151,1.5975,2.0566;-.7175,1.9075,-1.0077;.1368,2.2745,-.6983;-1.2226,1.7333,-.1817;.5316,-.7469,1.3177; 0.9737347 0.4912785 0.4093949 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= 1.45D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767831114810 -688.767831115 1 6.863438439862e+02 -2.834078190016e+03 8.488848960047e+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. PT79.700S Tue Aug 1 12:51:04 2023 -19.17791 -19.14881 -19.14209 -19.14078 -19.13397 -19.13251 -19.13017 -19.12881 -19.12163 -1.08337 -1.03804 -1.03248 -1.03156 -1.02610 -1.01865 -1.01290 -1.00991 -1.00227 -0.58062 -0.56586 -0.55423 -0.54959 -0.54801 -0.54503 -0.54280 -0.53572 -0.53245 -0.52713 -0.45978 -0.44149 -0.42755 -0.42016 -0.40862 -0.40505 -0.39910 -0.38941 -0.37603 -0.34572 -0.34295 -0.33757 -0.33578 -0.33432 -0.33119 -0.32854 -0.32349 0.00127 0.02552 0.03470 0.05356 0.06220 0.07766 0.08837 0.09871 0.10343 0.10760 0.11712 0.12515 0.12911 0.13352 0.14877 0.14917 0.15115 0.15910 0.16241 0.16588 0.17375 0.18579 0.18924 0.19777 0.20171 0.20388 0.21204 0.21423 0.21949 0.22539 0.23806 0.24564 0.25074 0.25167 0.25406 0.25805 0.26542 0.26834 0.27161 0.27810 0.28052 0.28817 0.29084 0.29747 0.31084 0.31958 0.34551 0.34982 0.39261 0.41333 0.42293 0.44730 0.45754 0.46578 0.48216 0.49482 0.50135 0.50657 0.51485 0.52479 0.53224 0.53604 0.55356 0.56728 0.57447 0.58473 0.59326 0.60963 0.63346 0.64039 0.66138 0.66839 0.67901 0.69529 0.89266 0.91151 0.92520 0.94016 0.94777 0.95702 0.96782 0.97667 0.98010 1.00047 1.00621 1.02346 1.02427 1.03002 1.04459 1.05448 1.05999 1.06676 1.07410 1.08122 1.08568 1.09233 1.09822 1.10526 1.12015 1.12212 1.13987 1.20277 1.22332 1.23547 1.25739 1.26554 1.26723 1.27276 1.28607 1.28949 1.30506 1.32360 1.33729 1.34460 1.35332 1.36604 1.39192 1.39593 1.41876 1.42944 1.45682 1.47949 1.49300 1.52328 1.52846 1.54679 1.55653 1.56402 1.56761 1.58187 1.58454 1.59672 1.61152 1.64553 1.65523 1.68280 1.68856 1.69652 1.72150 1.72896 1.74522 1.75798 1.78443 1.81060 1.83712 1.87040 1.89610 1.96613 1.97255 2.01722 2.03736 2.05797 2.08320 2.10047 2.13439 2.16575 2.21058 2.21578 2.23315 2.27670 2.32196 2.34290 2.35502 2.37467 2.39690 2.44898 2.46753 2.53612 2.55335 2.55900 2.56198 2.57070 2.59154 2.60163 2.67567 2.69837 2.70861 2.72122 2.73679 2.76980 2.78685 2.79779 2.81794 2.83785 2.88610 2.92371 3.07136 3.08065 3.08628 3.09950 3.10244 3.10729 3.11223 3.12277 3.13560 3.13657 3.15207 3.16430 3.17584 3.17875 3.18982 3.21490 3.26853 3.28345 3.30323 3.30707 3.31196 3.31500 3.31940 3.33021 3.35904 3.36409 3.48251 3.65857 3.66691 3.68132 3.68635 3.71734 3.72611 3.74098 3.76628 3.86358 3.86796 3.88400 3.89204 3.90576 3.92697 3.93100 3.93697 3.94660 3.95404 4.96883 4.97094 4.99487 4.99728 5.00632 5.01379 5.03741 5.04955 5.17246 5.36929 5.37527 5.38834 5.40018 5.41282 5.43215 5.47029 5.50591 5.58761 5.60164 5.62999 5.65225 5.66596 5.67745 5.70247 5.71382 5.73413 5.73959 49.85665 49.86223 49.86741 49.88157 49.91045 49.92345 49.93592 49.94151 49.98672 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 -0.706817 0.313397 0.395034 0.476587 0.371480 0.325569 -0.643851 0.331260 -0.572149 0.463406 0.326823 0.447797 -0.774792 0.433612 -0.670056 0.327444 -0.644742 0.324600 -0.888839 0.413089 0.519146 -0.721747 0.368250 0.351580 -0.734196 0.400269 0.390864 0.376985 1.00000 5.5934 1.3417 -1.2165 5.8793 -28.5341 -25.4052 -57.2381 -2.1319 4.9987 14.4189 8.5250 11.6539 -20.1790 -2.1319 4.9987 14.4189 93.4962 8.3511 3.4988 70.9008 -21.8698 -11.9426 -2.2539 11.5395 0.5514 -24.5566 -1800.1280 -523.9528 -425.8045 -299.8102 142.5656 107.2756 103.4594 -6.6702 61.7793 -153.6202 -280.0968 -169.1034 17.9123 3.2594 -15.8757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF123 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7678311 RMSD=1.701e-09 Dipole=-0.8473494,0.7010007,2.0349659 Quadrupole=11.1707078,-17.5761729,6.4054651,-5.3996651,0.8416308,-5.845776 PG=C01 [X(H19O9)] 0 1.6365382205 -0.1611401674 -3.4314205331 0 1.7634972701 0.7657564224 -3.6695997294 0 0.6860927976 -0.2401595245 -3.1966558024 0 1.7088492004 0.3996787803 -0.0386226806 0 3.3929720247 -0.7851450328 -0.7784835965 0 -0.4397300576 -1.7942300026 4.6550548309 0 -2.6024247287 1.4500195251 1.0652196087 0 -2.8297097255 2.1825369661 1.6533298535 0 1.1399182468 1.0588754053 0.486594421 0 0.5592046391 0.5148033302 1.1288902741 0 -3.4474752191 1.063641803 0.7995510303 0 0.4452593427 1.457946808 -0.1700666877 0 2.4393941784 -0.6986312174 -0.9018273651 0 2.2845169598 -0.4902583127 -1.8573824259 0 -0.037392435 -2.0271426427 -0.3190083828 0 0.8939594976 -1.7829102741 -0.4652206566 0 -0.313215224 -0.8474836108 4.509028028 0 0.5791408532 -0.6662546466 4.8324138263 0 -0.5692870817 -0.2897640561 1.8420505189 0 -1.3647561782 0.2684643172 1.7163551097 0 -0.4794137154 -0.4749564102 2.8050873513 0 -0.9058191986 -0.4769223797 -2.4030618496 0 -0.7005393166 -1.1095499993 -1.6720173916 0 -1.6715264143 -0.8313671512 -2.8714782221 0 -0.7519545164 1.8887911894 -1.0050132084 0 -1.4720411829 1.8409588073 -0.3420388269 0 -0.8968341629 1.1044514188 -1.580871509 0 -0.2901982147 -1.518035149 0.4761386915 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:1.6365,-.1611,-3.4314;1.7635,.7658,-3.6696;.6861,-.2402,-3.1967;1.7088,.3997,-.0386;3.393,-.7851,-.7785;-.4397,-1.7942,4.6551;-2.6024,1.45,1.0652;-2.8297,2.1825,1.6533;1.1399,1.0589,.4866;.5592,.5148,1.1289;-3.4475,1.0636,.7996;.4453,1.4579,-.1701;2.4394,-.6986,-.9018;2.2845,-.4903,-1.8574;-.0374,-2.0271,-.319;.894,-1.7829,-.4652;-.3132,-.8475,4.509;.5791,-.6663,4.8324;-.5693,-.2898,1.8421;-1.3648,.2685,1.7164;-.4794,-.475,2.8051;-.9058,-.4769,-2.4031;-.7005,-1.1096,-1.672;-1.6715,-.8314,-2.8715;-.752,1.8888,-1.005;-1.472,1.841,-.342;-.8968,1.1045,-1.5809;-.2902,-1.518,.4761; 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/ CONF123 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 45 610.0963484970 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) -0.0263976355 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965394 0.000000 0.982194 1.548013 0.000000 3.439596 3.649794 3.380621 0.000000 3.242301 3.663200 3.670390 2.188029 0.000000 8.506995 8.983742 8.082820 5.608943 6.725414 0.000000 6.386268 6.476728 5.642219 4.572610 6.658828 5.299936 0.000000 7.162044 7.172057 6.461632 5.161376 7.310446 5.526032 0.966496 0.000000 4.133511 4.212923 3.931893 1.016895 3.174442 5.292595 3.806958 4.287404 0.000000 4.734341 4.953666 4.392769 1.642566 3.654884 4.331667 3.297663 3.813281 1.022637 0.000000 6.726693 6.871410 5.895418 5.266029 7.259471 5.663821 0.966425 1.537042 4.598059 4.057483 0.000000 3.831060 3.803105 3.478765 1.653441 3.753750 5.885716 3.288521 3.817752 1.035863 1.609283 4.031007 0.000000 2.707825 3.203409 2.924124 1.576421 0.965406 6.353631 5.822878 6.526363 2.589437 3.021812 6.376169 3.027024 0.000000 1.733722 2.265649 2.100277 2.105058 1.574692 7.178698 6.015686 6.754573 3.033834 3.592308 6.506123 3.166292 0.990198 0.000000 3.996388 4.719105 3.463754 3.002905 3.677102 4.995741 4.537195 5.422966 3.399789 2.985603 4.736326 3.521503 2.870382 3.181175 0.000000 3.461200 4.185671 3.143887 2.368486 2.709010 5.291132 5.001878 5.837700 3.007024 2.816512 5.343273 3.285057 1.937693 2.354297 0.973881 0.000000 8.205079 8.590997 7.793909 5.130817 6.457359 0.966260 4.730625 4.865057 4.682497 3.747302 5.218832 5.271074 6.072592 6.885274 4.977711 5.203407 0.000000 8.346508 8.702735 8.041079 5.112676 6.278053 1.530321 5.365886 5.462824 4.709213 3.887336 5.955683 5.436448 6.028525 6.905987 5.363700 5.423187 0.966293 0.000000 5.717666 6.077359 5.192976 3.033508 4.776201 3.192679 2.786389 3.355205 2.564658 1.558660 3.347011 2.851739 4.092457 4.676559 2.823397 3.113531 2.736676 3.225353 0.000000 5.974272 6.248342 5.348117 3.541781 5.474513 3.707605 1.830812 2.411169 2.900078 2.026678 2.410509 2.872214 4.718232 5.163764 3.342815 3.750894 3.185922 3.789757 0.979893 0.000000 6.593160 6.963590 6.118370 3.693260 5.285222 2.272540 3.352588 3.729974 3.217186 2.206352 3.898570 3.666426 4.723419 5.420163 3.516339 3.780451 1.752088 2.295035 0.984791 1.588031 0.000000 2.760583 3.205249 1.794445 3.632560 4.605851 7.195106 4.315154 5.218083 3.859253 3.950253 4.369220 3.248907 3.673324 3.236694 2.738727 2.949582 6.947336 7.388712 4.262542 4.211392 5.225576 0.000000 3.075209 3.684913 2.236763 3.278857 4.202437 6.369352 4.202503 5.140928 3.570568 3.474271 4.286848 3.187593 3.259023 3.054250 1.764192 2.110023 6.198711 6.643923 3.610810 3.717684 4.527259 0.988324 0.000000 3.421408 3.871329 2.452271 4.579027 5.480138 7.687205 4.644232 5.558677 4.770104 4.774022 4.496833 4.125453 4.560352 4.098173 3.258124 3.643793 7.504475 8.027622 4.870895 4.727785 5.811330 0.965066 1.568091 0.000000 3.974238 3.832587 3.376938 3.034291 4.937780 6.760067 2.811161 3.386760 2.548104 2.856663 3.347112 1.521868 4.109758 3.950515 4.039275 4.059778 6.171251 6.509657 3.589602 3.225962 4.492043 2.752238 3.072066 3.424699 0.000000 4.818293 4.764182 4.139738 3.505341 5.545742 6.265079 1.846883 2.437506 2.849670 2.836949 2.410350 1.962731 4.697042 4.673603 4.125646 4.329614 5.665991 6.104787 3.182011 2.592534 4.031523 3.152935 3.327095 3.684994 0.979973 0.000000 3.382932 3.399245 2.631425 3.108830 4.755716 6.891885 3.167058 3.918971 2.902560 3.132179 3.489104 1.979026 3.852613 3.569391 3.483937 3.576098 6.421646 6.814993 3.710461 3.433588 4.680321 1.782364 2.224554 2.452184 0.983764 1.551777 0.000000 4.563167 5.159507 4.009430 2.817587 3.959413 4.190702 3.808248 4.639950 2.947170 2.297826 4.091216 3.132882 3.165579 3.623645 0.977425 1.535756 4.088321 4.523098 1.858025 2.425777 2.558870 3.122931 2.224818 3.685935 3.743460 3.653629 3.387733 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:-3.7765,-.4853,-.1638;-4.0385,-.0049,-.9591;-3.2572,.1573,.3673;-.5733,-1.1138,-1.2481;-1.8066,-2.9086,-1.0354;4.5474,-1.8739,.9109;1.8249,2.5784,-.0135;2.4576,3.0134,-.6006;.1059,-.4346,-1.5818;.8951,-.4493,-.9316;1.8346,3.0968,.8021;-.2996,.5065,-1.4306;-1.6259,-2.0776,-.5785;-2.4845,-1.5899,-.5053;-.3048,-1.0231,1.7414;-.7333,-1.5814,1.0682;4.373,-1.4061,.0836;4.4026,-2.0914,-.597;1.9214,-.197,.214;2.0525,.7739,.196;2.8076,-.6225,.1548;-2.0075,1.0708,1.275;-1.3796,.3648,1.5651;-2.2151,1.5975,2.0566;-.7175,1.9075,-1.0077;.1368,2.2745,-.6983;-1.2226,1.7333,-.1817;.5316,-.7469,1.3177; 0.9737347 0.4912785 0.4093949 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= 1.45D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767831114810 -688.767831115 1 6.863438439862e+02 -2.834078190016e+03 8.488848960047e+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. PT1471.700S Tue Aug 1 12:54:33 2023 -19.17791 -19.14881 -19.14209 -19.14078 -19.13397 -19.13251 -19.13017 -19.12881 -19.12163 -1.08337 -1.03804 -1.03248 -1.03156 -1.02610 -1.01865 -1.01290 -1.00991 -1.00227 -0.58062 -0.56586 -0.55423 -0.54959 -0.54801 -0.54503 -0.54280 -0.53572 -0.53245 -0.52713 -0.45978 -0.44149 -0.42755 -0.42016 -0.40862 -0.40505 -0.39910 -0.38941 -0.37603 -0.34572 -0.34295 -0.33757 -0.33578 -0.33432 -0.33119 -0.32854 -0.32349 0.00127 0.02552 0.03470 0.05356 0.06220 0.07766 0.08837 0.09871 0.10343 0.10760 0.11712 0.12515 0.12911 0.13352 0.14877 0.14917 0.15115 0.15910 0.16241 0.16588 0.17375 0.18579 0.18924 0.19777 0.20171 0.20388 0.21204 0.21423 0.21949 0.22539 0.23806 0.24564 0.25074 0.25167 0.25406 0.25805 0.26542 0.26834 0.27161 0.27810 0.28052 0.28817 0.29084 0.29747 0.31084 0.31958 0.34551 0.34982 0.39261 0.41333 0.42293 0.44730 0.45754 0.46578 0.48216 0.49482 0.50135 0.50657 0.51485 0.52479 0.53224 0.53604 0.55356 0.56728 0.57447 0.58473 0.59326 0.60963 0.63346 0.64039 0.66138 0.66839 0.67901 0.69529 0.89266 0.91151 0.92520 0.94016 0.94777 0.95702 0.96782 0.97667 0.98010 1.00047 1.00621 1.02346 1.02427 1.03002 1.04459 1.05448 1.05999 1.06676 1.07410 1.08122 1.08568 1.09233 1.09822 1.10526 1.12015 1.12212 1.13987 1.20277 1.22332 1.23547 1.25739 1.26554 1.26723 1.27276 1.28607 1.28949 1.30506 1.32360 1.33729 1.34460 1.35332 1.36604 1.39192 1.39593 1.41876 1.42944 1.45682 1.47949 1.49300 1.52328 1.52846 1.54679 1.55653 1.56402 1.56761 1.58187 1.58454 1.59672 1.61152 1.64553 1.65523 1.68280 1.68856 1.69652 1.72150 1.72896 1.74522 1.75798 1.78443 1.81060 1.83712 1.87040 1.89610 1.96613 1.97255 2.01722 2.03736 2.05797 2.08320 2.10047 2.13439 2.16575 2.21058 2.21578 2.23315 2.27670 2.32196 2.34290 2.35502 2.37467 2.39690 2.44898 2.46753 2.53612 2.55335 2.55900 2.56198 2.57070 2.59154 2.60163 2.67567 2.69837 2.70861 2.72122 2.73679 2.76980 2.78685 2.79779 2.81794 2.83785 2.88610 2.92371 3.07136 3.08065 3.08628 3.09950 3.10244 3.10729 3.11223 3.12277 3.13560 3.13657 3.15207 3.16430 3.17584 3.17875 3.18982 3.21490 3.26853 3.28345 3.30323 3.30707 3.31196 3.31500 3.31940 3.33021 3.35904 3.36409 3.48251 3.65857 3.66691 3.68132 3.68635 3.71734 3.72611 3.74098 3.76628 3.86358 3.86796 3.88400 3.89204 3.90576 3.92697 3.93100 3.93697 3.94660 3.95404 4.96883 4.97094 4.99487 4.99728 5.00632 5.01379 5.03741 5.04955 5.17246 5.36929 5.37527 5.38834 5.40018 5.41282 5.43215 5.47029 5.50591 5.58761 5.60164 5.62999 5.65225 5.66596 5.67745 5.70247 5.71382 5.73413 5.73959 49.85665 49.86223 49.86741 49.88157 49.91045 49.92345 49.93592 49.94151 49.98672 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 -0.706817 0.313397 0.395034 0.476587 0.371480 0.325569 -0.643851 0.331260 -0.572149 0.463406 0.326823 0.447797 -0.774792 0.433612 -0.670056 0.327444 -0.644742 0.324600 -0.888839 0.413089 0.519146 -0.721747 0.368250 0.351580 -0.734196 0.400269 0.390864 0.376985 1.00000 5.5934 1.3417 -1.2165 5.8793 -28.5341 -25.4052 -57.2381 -2.1319 4.9987 14.4189 8.5250 11.6539 -20.1790 -2.1319 4.9987 14.4189 93.4962 8.3511 3.4988 70.9008 -21.8698 -11.9426 -2.2539 11.5395 0.5514 -24.5566 -1800.1280 -523.9528 -425.8045 -299.8102 142.5656 107.2756 103.4594 -6.6702 61.7793 -153.6202 -280.0968 -169.1034 17.9123 3.2594 -15.8757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF123 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7678311 RMSD=1.702e-09 Dipole=-0.8473494,0.7010007,2.0349659 Quadrupole=11.1707078,-17.5761729,6.4054651,-5.3996651,0.8416308,-5.845776 PG=C01 [X(H19O9)] 0 1.6365382205 -0.1611401674 -3.4314205331 0 1.7634972701 0.7657564224 -3.6695997294 0 0.6860927976 -0.2401595245 -3.1966558024 0 1.7088492004 0.3996787803 -0.0386226806 0 3.3929720247 -0.7851450328 -0.7784835965 0 -0.4397300576 -1.7942300026 4.6550548309 0 -2.6024247287 1.4500195251 1.0652196087 0 -2.8297097255 2.1825369661 1.6533298535 0 1.1399182468 1.0588754053 0.486594421 0 0.5592046391 0.5148033302 1.1288902741 0 -3.4474752191 1.063641803 0.7995510303 0 0.4452593427 1.457946808 -0.1700666877 0 2.4393941784 -0.6986312174 -0.9018273651 0 2.2845169598 -0.4902583127 -1.8573824259 0 -0.037392435 -2.0271426427 -0.3190083828 0 0.8939594976 -1.7829102741 -0.4652206566 0 -0.313215224 -0.8474836108 4.509028028 0 0.5791408532 -0.6662546466 4.8324138263 0 -0.5692870817 -0.2897640561 1.8420505189 0 -1.3647561782 0.2684643172 1.7163551097 0 -0.4794137154 -0.4749564102 2.8050873513 0 -0.9058191986 -0.4769223797 -2.4030618496 0 -0.7005393166 -1.1095499993 -1.6720173916 0 -1.6715264143 -0.8313671512 -2.8714782221 0 -0.7519545164 1.8887911894 -1.0050132084 0 -1.4720411829 1.8409588073 -0.3420388269 0 -0.8968341629 1.1044514188 -1.580871509 0 -0.2901982147 -1.518035149 0.4761386915 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:1.6365,-.1611,-3.4314;1.7635,.7658,-3.6696;.6861,-.2402,-3.1967;1.7088,.3997,-.0386;3.393,-.7851,-.7785;-.4397,-1.7942,4.6551;-2.6024,1.45,1.0652;-2.8297,2.1825,1.6533;1.1399,1.0589,.4866;.5592,.5148,1.1289;-3.4475,1.0636,.7996;.4453,1.4579,-.1701;2.4394,-.6986,-.9018;2.2845,-.4903,-1.8574;-.0374,-2.0271,-.319;.894,-1.7829,-.4652;-.3132,-.8475,4.509;.5791,-.6663,4.8324;-.5693,-.2898,1.8421;-1.3648,.2685,1.7164;-.4794,-.475,2.8051;-.9058,-.4769,-2.4031;-.7005,-1.1096,-1.672;-1.6715,-.8314,-2.8715;-.752,1.8888,-1.005;-1.472,1.841,-.342;-.8968,1.1045,-1.5809;-.2902,-1.518,.4761; 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/ CONF123 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 45 610.0963484970 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) -0.0263976355 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965394 0.000000 0.982194 1.548013 0.000000 3.439596 3.649794 3.380621 0.000000 3.242301 3.663200 3.670390 2.188029 0.000000 8.506995 8.983742 8.082820 5.608943 6.725414 0.000000 6.386268 6.476728 5.642219 4.572610 6.658828 5.299936 0.000000 7.162044 7.172057 6.461632 5.161376 7.310446 5.526032 0.966496 0.000000 4.133511 4.212923 3.931893 1.016895 3.174442 5.292595 3.806958 4.287404 0.000000 4.734341 4.953666 4.392769 1.642566 3.654884 4.331667 3.297663 3.813281 1.022637 0.000000 6.726693 6.871410 5.895418 5.266029 7.259471 5.663821 0.966425 1.537042 4.598059 4.057483 0.000000 3.831060 3.803105 3.478765 1.653441 3.753750 5.885716 3.288521 3.817752 1.035863 1.609283 4.031007 0.000000 2.707825 3.203409 2.924124 1.576421 0.965406 6.353631 5.822878 6.526363 2.589437 3.021812 6.376169 3.027024 0.000000 1.733722 2.265649 2.100277 2.105058 1.574692 7.178698 6.015686 6.754573 3.033834 3.592308 6.506123 3.166292 0.990198 0.000000 3.996388 4.719105 3.463754 3.002905 3.677102 4.995741 4.537195 5.422966 3.399789 2.985603 4.736326 3.521503 2.870382 3.181175 0.000000 3.461200 4.185671 3.143887 2.368486 2.709010 5.291132 5.001878 5.837700 3.007024 2.816512 5.343273 3.285057 1.937693 2.354297 0.973881 0.000000 8.205079 8.590997 7.793909 5.130817 6.457359 0.966260 4.730625 4.865057 4.682497 3.747302 5.218832 5.271074 6.072592 6.885274 4.977711 5.203407 0.000000 8.346508 8.702735 8.041079 5.112676 6.278053 1.530321 5.365886 5.462824 4.709213 3.887336 5.955683 5.436448 6.028525 6.905987 5.363700 5.423187 0.966293 0.000000 5.717666 6.077359 5.192976 3.033508 4.776201 3.192679 2.786389 3.355205 2.564658 1.558660 3.347011 2.851739 4.092457 4.676559 2.823397 3.113531 2.736676 3.225353 0.000000 5.974272 6.248342 5.348117 3.541781 5.474513 3.707605 1.830812 2.411169 2.900078 2.026678 2.410509 2.872214 4.718232 5.163764 3.342815 3.750894 3.185922 3.789757 0.979893 0.000000 6.593160 6.963590 6.118370 3.693260 5.285222 2.272540 3.352588 3.729974 3.217186 2.206352 3.898570 3.666426 4.723419 5.420163 3.516339 3.780451 1.752088 2.295035 0.984791 1.588031 0.000000 2.760583 3.205249 1.794445 3.632560 4.605851 7.195106 4.315154 5.218083 3.859253 3.950253 4.369220 3.248907 3.673324 3.236694 2.738727 2.949582 6.947336 7.388712 4.262542 4.211392 5.225576 0.000000 3.075209 3.684913 2.236763 3.278857 4.202437 6.369352 4.202503 5.140928 3.570568 3.474271 4.286848 3.187593 3.259023 3.054250 1.764192 2.110023 6.198711 6.643923 3.610810 3.717684 4.527259 0.988324 0.000000 3.421408 3.871329 2.452271 4.579027 5.480138 7.687205 4.644232 5.558677 4.770104 4.774022 4.496833 4.125453 4.560352 4.098173 3.258124 3.643793 7.504475 8.027622 4.870895 4.727785 5.811330 0.965066 1.568091 0.000000 3.974238 3.832587 3.376938 3.034291 4.937780 6.760067 2.811161 3.386760 2.548104 2.856663 3.347112 1.521868 4.109758 3.950515 4.039275 4.059778 6.171251 6.509657 3.589602 3.225962 4.492043 2.752238 3.072066 3.424699 0.000000 4.818293 4.764182 4.139738 3.505341 5.545742 6.265079 1.846883 2.437506 2.849670 2.836949 2.410350 1.962731 4.697042 4.673603 4.125646 4.329614 5.665991 6.104787 3.182011 2.592534 4.031523 3.152935 3.327095 3.684994 0.979973 0.000000 3.382932 3.399245 2.631425 3.108830 4.755716 6.891885 3.167058 3.918971 2.902560 3.132179 3.489104 1.979026 3.852613 3.569391 3.483937 3.576098 6.421646 6.814993 3.710461 3.433588 4.680321 1.782364 2.224554 2.452184 0.983764 1.551777 0.000000 4.563167 5.159507 4.009430 2.817587 3.959413 4.190702 3.808248 4.639950 2.947170 2.297826 4.091216 3.132882 3.165579 3.623645 0.977425 1.535756 4.088321 4.523098 1.858025 2.425777 2.558870 3.122931 2.224818 3.685935 3.743460 3.653629 3.387733 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:-3.7765,-.4853,-.1638;-4.0385,-.0049,-.9591;-3.2572,.1573,.3673;-.5733,-1.1138,-1.2481;-1.8066,-2.9086,-1.0354;4.5474,-1.8739,.9109;1.8249,2.5784,-.0135;2.4576,3.0134,-.6006;.1059,-.4346,-1.5818;.8951,-.4493,-.9316;1.8346,3.0968,.8021;-.2996,.5065,-1.4306;-1.6259,-2.0776,-.5785;-2.4845,-1.5899,-.5053;-.3048,-1.0231,1.7414;-.7333,-1.5814,1.0682;4.373,-1.4061,.0836;4.4026,-2.0914,-.597;1.9214,-.197,.214;2.0525,.7739,.196;2.8076,-.6225,.1548;-2.0075,1.0708,1.275;-1.3796,.3648,1.5651;-2.2151,1.5975,2.0566;-.7175,1.9075,-1.0077;.1368,2.2745,-.6983;-1.2226,1.7333,-.1817;.5316,-.7469,1.3177; 0.9737347 0.4912785 0.4093949 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= 8.65D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775149143923 -688.791890469109 -0.016741325186 -688.791953650623 -0.000063181514 -688.791965138789 -0.000011488166 -688.791971169439 -0.000006030650 -688.791971223197 -0.000000053758 -688.791971252047 -0.000000028850 -688.791971252058 -0.000000000010 -688.791971252202 -0.000000000144 -688.791971252 9 6.862863954769e+02 -2.834215234889e+03 8.490552492494e+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. PT1275.100S Tue Aug 1 12:57:13 2023 -19.17752 -19.14856 -19.14181 -19.14045 -19.13364 -19.13238 -19.13012 -19.12869 -19.12166 -1.08239 -1.03728 -1.03161 -1.03064 -1.02525 -1.01782 -1.01189 -1.00902 -1.00133 -0.57958 -0.56494 -0.55322 -0.54869 -0.54720 -0.54409 -0.54169 -0.53478 -0.53138 -0.52619 -0.45977 -0.44153 -0.42757 -0.42028 -0.40882 -0.40523 -0.39917 -0.38950 -0.37624 -0.34603 -0.34329 -0.33795 -0.33606 -0.33448 -0.33147 -0.32883 -0.32384 0.00026 0.02443 0.03333 0.05156 0.06062 0.07656 0.08665 0.09701 0.10213 0.10640 0.11579 0.12350 0.12761 0.13271 0.14729 0.14779 0.14976 0.15724 0.16113 0.16395 0.17145 0.18330 0.18698 0.19493 0.20001 0.20095 0.20921 0.21147 0.21561 0.22299 0.23224 0.24176 0.24679 0.24772 0.24993 0.25382 0.26107 0.26569 0.26829 0.27506 0.27791 0.28479 0.28687 0.29419 0.30210 0.31032 0.33369 0.33715 0.37518 0.38475 0.41155 0.43224 0.44114 0.44356 0.46809 0.47506 0.48020 0.48662 0.49369 0.49644 0.50021 0.50930 0.51852 0.52593 0.53380 0.54260 0.54792 0.55874 0.56061 0.57767 0.59015 0.59434 0.60173 0.61329 0.62765 0.64036 0.64914 0.66000 0.66942 0.68036 0.68816 0.69949 0.71149 0.71535 0.72640 0.73534 0.74520 0.75458 0.76053 0.77255 0.77734 0.78681 0.79384 0.81052 0.81639 0.83718 0.84193 0.85245 0.85572 0.86191 0.88109 0.88351 0.89548 0.90045 0.90607 0.91420 0.92036 0.92792 0.93088 0.93586 0.94610 0.95212 0.96836 0.97557 0.97891 0.98956 0.99844 1.00552 1.00741 1.01349 1.02679 1.02836 1.03239 1.04037 1.05547 1.06576 1.06987 1.07789 1.08765 1.09501 1.10270 1.10817 1.11511 1.11795 1.12978 1.14613 1.15293 1.16016 1.16293 1.17438 1.18803 1.19152 1.20546 1.20663 1.21770 1.23201 1.23642 1.25167 1.25907 1.26735 1.27219 1.28876 1.30363 1.31149 1.32829 1.34295 1.35716 1.36787 1.38046 1.39291 1.40737 1.41547 1.42681 1.44319 1.44890 1.45647 1.48337 1.49203 1.50454 1.51105 1.52914 1.53403 1.53886 1.54822 1.56020 1.57010 1.58212 1.59221 1.60339 1.62595 1.63078 1.63569 1.66234 1.67657 1.70038 1.72010 1.74848 1.77124 1.77373 1.78703 1.81562 1.82247 1.86603 1.89253 1.90452 1.93054 1.95509 1.99056 2.04859 2.05486 2.08726 2.11078 2.12848 2.15769 2.19377 2.23066 2.24807 2.27094 2.29180 2.34411 2.35785 2.40722 2.67585 2.70129 2.70691 2.71249 2.72538 2.73906 2.77041 2.78017 2.79224 2.80374 2.83746 2.84969 2.87634 2.88214 2.91335 2.92725 2.98441 3.00718 3.06161 3.10642 3.11746 3.12384 3.13121 3.14118 3.15848 3.16513 3.18305 3.21822 3.23207 3.26151 3.27734 3.28149 3.30423 3.32473 3.33097 3.33512 3.33779 3.34527 3.35976 3.37087 3.37725 3.38842 3.40008 3.40712 3.42206 3.43548 3.44988 3.46063 3.46399 3.47141 3.47981 3.48827 3.49431 3.49753 3.51531 3.52478 3.54408 3.55018 3.56274 3.57304 3.58991 3.60100 3.61315 3.62845 3.65930 3.71797 3.79940 3.83590 3.85553 3.88414 3.91345 3.94947 3.96647 3.98118 3.98354 4.00825 4.01641 4.03489 4.04253 4.04880 4.05268 4.11026 4.14391 4.15570 4.16204 4.16975 4.19198 4.19349 4.20376 4.22111 4.24603 4.24858 4.27652 4.30395 4.32326 4.35115 4.35271 4.38417 4.38580 4.40783 4.40953 4.44201 4.55653 4.56725 4.63002 4.64073 4.65496 4.67648 4.69864 4.73656 4.75647 4.75819 4.77051 4.83221 4.84250 4.85500 4.87099 4.88234 4.88812 4.90242 4.90891 5.02799 5.04164 5.05554 5.08067 5.09596 5.11000 5.14594 5.14765 5.15847 5.16787 5.18651 5.19395 5.21355 5.21949 5.22452 5.23772 5.26057 5.28140 5.28511 5.29394 5.30157 5.31728 5.32944 5.34114 5.35543 5.36137 5.37637 5.38671 5.39148 5.39561 5.40150 5.41535 5.41746 5.42538 5.42857 5.43304 5.44036 5.45895 5.48232 5.48838 5.51414 5.53640 5.54929 5.55213 5.56203 5.57452 5.57648 5.58669 5.58761 5.60013 5.60251 5.60702 5.61162 5.63501 5.65265 5.65810 5.69007 5.71596 5.71938 5.72170 5.74467 5.74709 5.77195 5.78509 5.80446 5.84431 5.85935 5.88183 5.91263 5.93444 5.96313 6.74533 6.77137 6.92789 6.93963 6.94785 6.95584 6.96586 6.98319 6.98420 6.98845 7.00144 7.00543 7.02920 7.04245 7.06448 7.07674 7.10641 7.14157 7.17049 14.36084 14.36801 14.36948 14.37587 14.37784 14.38497 14.39033 14.39364 14.39542 14.39801 14.40662 14.40727 14.41449 14.42126 14.42927 14.43318 14.44268 14.44906 14.45160 14.45474 14.46783 14.47822 14.49051 14.49758 14.50344 14.52172 14.54536 14.63825 14.64899 14.66989 14.67686 14.68598 14.69227 14.69926 14.71447 14.86582 14.88925 15.04603 15.04969 15.05315 15.05816 15.06180 15.06440 15.06493 15.08941 49.96001 49.97992 50.01012 50.01405 50.03946 50.04519 50.05950 50.08203 50.09292 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 -0.767200 0.288424 0.458886 0.542596 0.320658 0.300887 -0.585803 0.289663 -0.731767 0.578534 0.293148 0.566114 -0.761401 0.479618 -0.743863 0.332520 -0.613066 0.297508 -0.946028 0.449888 0.525528 -0.732257 0.430214 0.313791 -0.880809 0.450991 0.437416 0.405810 1.00000 5.4665 1.3158 -1.2397 5.7577 -27.9819 -25.5741 -56.4039 -1.7313 4.7713 14.0090 8.6714 11.0792 -19.7506 -1.7313 4.7713 14.0090 91.2197 8.2512 3.4253 68.3649 -21.4042 -11.7643 -2.2543 11.3327 0.1389 -23.8953 -1780.6921 -527.4569 -419.0935 -285.4224 137.9380 107.8080 101.6521 -6.6912 59.4447 -158.8695 -279.4900 -167.0943 17.2074 2.8644 -16.3612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF123 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7919713 RMSD=4.046e-09 Dipole=-0.81891,0.7026555,1.9917338 Quadrupole=10.8416163,-17.2057016,6.3640852,-5.275756,0.5452652,-5.4833911 PG=C01 [X(H19O9)] 0 1.6365382205 -0.1611401674 -3.4314205331 0 1.7634972701 0.7657564224 -3.6695997294 0 0.6860927976 -0.2401595245 -3.1966558024 0 1.7088492004 0.3996787803 -0.0386226806 0 3.3929720247 -0.7851450328 -0.7784835965 0 -0.4397300576 -1.7942300026 4.6550548309 0 -2.6024247287 1.4500195251 1.0652196087 0 -2.8297097255 2.1825369661 1.6533298535 0 1.1399182468 1.0588754053 0.486594421 0 0.5592046391 0.5148033302 1.1288902741 0 -3.4474752191 1.063641803 0.7995510303 0 0.4452593427 1.457946808 -0.1700666877 0 2.4393941784 -0.6986312174 -0.9018273651 0 2.2845169598 -0.4902583127 -1.8573824259 0 -0.037392435 -2.0271426427 -0.3190083828 0 0.8939594976 -1.7829102741 -0.4652206566 0 -0.313215224 -0.8474836108 4.509028028 0 0.5791408532 -0.6662546466 4.8324138263 0 -0.5692870817 -0.2897640561 1.8420505189 0 -1.3647561782 0.2684643172 1.7163551097 0 -0.4794137154 -0.4749564102 2.8050873513 0 -0.9058191986 -0.4769223797 -2.4030618496 0 -0.7005393166 -1.1095499993 -1.6720173916 0 -1.6715264143 -0.8313671512 -2.8714782221 0 -0.7519545164 1.8887911894 -1.0050132084 0 -1.4720411829 1.8409588073 -0.3420388269 0 -0.8968341629 1.1044514188 -1.580871509 0 -0.2901982147 -1.518035149 0.4761386915