Gaussian 16 GINC-DEPAZ05 LAMSABHI Optimization basicity/ CONF16 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:-2.1331,-1.2225,-.6913;-2.4019,-.3456,-.34;-2.9455,-1.6869,-.9174;2.0689,1.0459,.5361;1.1689,-1.5188,-1.391;-1.0787,-1.8163,.587;-2.4136,1.2672,.3591;-1.8881,1.1251,1.1664;1.3071,1.7212,.7749;.6842,1.2706,1.4367;-3.2336,1.6828,.6453;.7343,1.8774,-.0778;1.6986,-1.9624,-.7028;1.0632,-2.0891,.0248;3.1052,.0822,.215;2.6235,-.7131,-.145;-.3633,-1.9369,1.2499;-.6305,-2.6855,1.7936;-.4304,.5452,2.2658;-.3415,.5884,3.2241;-.3904,-.4111,2.0186;-.0757,-.4882,-2.3332;-.2435,-.6149,-3.2728;-.8779,-.8164,-1.8732;-.1951,2.0252,-1.2281;-1.0613,1.9472,-.7863;-.1095,1.182,-1.7265;3.6185,.4277,-.5242; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228833/Gau-26688.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228833/" 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/ CONF16 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 R31 1 1 1 1 2 4 4 5 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 24 7 9 15 13 22 17 8 11 26 19 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9822 0.9627 1.7602 1.7712 1.7578 1.0457 1.4511 0.9752 1.8706 0.9828 0.9736 0.9629 1.8982 1.9157 1.0143 1.0391 1.5671 1.4861 0.9743 1.6514 0.9971 0.964 0.963 1.7088 0.9634 0.9885 0.9629 0.9812 1.7773 0.9755 0.9832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 6 1 2 2 2 8 8 11 7 4 4 10 5 5 14 4 4 16 6 6 18 8 8 8 10 10 20 5 5 5 23 23 24 12 12 26 7 1 1 1 1 1 1 2 7 7 7 7 7 7 8 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 6 24 6 24 24 7 8 11 26 11 26 26 19 10 12 12 14 16 16 16 28 28 18 21 21 10 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.4862 101.8502 103.174 120.8843 123.4981 97.8991 164.4176 101.0827 121.3245 94.815 106.0358 99.6805 129.1576 158.5407 108.0242 108.1307 105.2895 103.4084 101.4466 102.2047 105.3399 108.1763 105.4427 105.9162 100.5019 115.8358 95.5962 128.8634 100.3714 116.1004 106.661 106.7611 122.3406 97.0975 111.0066 105.7221 116.9687 97.9779 101.3507 104.6301 103.7843 159.1523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 13 1 9 9 13 17 1 22 9 13 1 9 9 13 17 1 22 4 5 6 10 12 16 21 24 27 4 5 6 10 12 16 21 24 27 15 22 17 19 25 15 19 22 25 15 22 17 19 25 15 19 22 25 1 4 5 5 5 7 2 9 2 1 4 5 5 5 7 2 9 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.8825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.8775 171.3105 174.8508 178.7627 174.8582 170.0132 165.8271 170.2651 180.8591 191.5607 168.1475 187.5967 174.3026 179.4041 187.4188 177.76 174.11 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 6 24 2 2 3 3 24 24 2 2 2 3 3 3 6 6 6 1 1 1 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 14 14 14 14 14 16 16 16 2 11 26 2 8 11 7 7 7 6 6 6 18 18 18 5 5 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 17 17 17 17 17 17 22 22 22 22 22 22 25 25 2 2 2 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 7 7 7 15 15 15 15 19 19 19 19 19 19 25 25 25 25 15 15 15 15 22 22 22 22 22 22 8 8 8 26 26 26 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 26 26 7 7 7 18 21 18 21 18 21 5 23 27 5 23 27 5 23 27 8 11 26 16 28 16 28 8 20 21 8 20 21 26 27 26 27 4 28 4 28 23 24 27 23 24 27 19 19 19 25 25 25 10 20 21 8 10 20 8 10 20 12 26 12 26 12 26 7 7 176.3256 48.8033 -52.3439 113.0067 -8.264 -5.1484 -126.4191 -142.9032 95.826 119.5719 -112.5919 8.4229 -119.3542 8.482 129.4967 16.6609 144.4971 -94.4881 -50.7941 -167.4564 50.0686 57.8099 170.1784 -55.3054 57.0632 -129.8559 91.8562 -28.3661 -16.5703 -154.8581 84.9195 133.892 27.0118 19.7701 -87.1101 53.4748 -60.1017 -52.5222 -166.0987 -133.2693 -20.1447 79.5313 123.5212 -123.3542 -23.6782 49.4529 176.8628 -47.4497 -57.3927 44.7333 164.7536 54.1692 -175.5391 -53.9382 2.1442 -94.6156 139.01 -110.8377 152.4026 26.0281 -3.3841 -106.8082 -152.8766 103.6993 95.8286 -7.5955 -46.2826 62.0482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 641.4183912032 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= 1.76D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 22 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00226 0.00291 0.00391 0.00516 0.00612 0.00682 0.00981 0.01034 0.01204 0.01400 0.01512 0.01725 0.01982 0.02258 0.02335 0.02614 0.02847 0.03219 0.03332 0.03618 0.03826 0.04254 0.04383 0.04650 0.04798 0.05105 0.05245 0.05341 0.05509 0.05679 0.05747 0.05880 0.06096 0.06227 0.06507 0.06649 0.06738 0.06941 0.07084 0.07355 0.07571 0.07805 0.07836 0.08047 0.08266 0.08676 0.09112 0.09135 0.09909 0.10316 0.10936 0.11261 0.11438 0.12756 0.13324 0.13955 0.15927 0.29876 0.37051 0.40193 0.42719 0.44069 0.46813 0.47358 0.48078 0.49591 0.50289 0.50863 0.51563 0.53607 0.54665 0.54789 0.54847 0.54864 0.54900 0.58054 0.61614 -3.03053824e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 1.85785 1.82392 3.37845 3.39188 3.38559 1.94775 2.86517 1.84911 3.50166 1.85947 1.85010 1.82370 3.47711 3.50577 1.91214 1.95407 3.01336 2.86747 1.84994 3.21415 1.87883 1.82516 1.82448 3.31737 1.82465 1.86612 1.82408 1.85765 3.40366 1.85217 1.85795 1.85821 1.77802 1.83364 2.11712 2.13396 1.69791 2.86476 1.78383 2.14454 1.59141 1.86016 1.78356 2.23153 2.78714 1.88583 1.89305 1.84318 1.80365 1.81909 1.81486 1.79991 1.93988 1.85206 1.85486 1.76861 2.05395 1.62418 2.21105 1.79512 2.04531 1.88198 1.87187 2.14465 1.73094 1.86778 1.85394 2.08054 1.69082 1.74255 1.84898 1.81764 2.81367 3.09576 3.02196 2.97840 3.05777 3.13977 3.01893 2.92179 2.85809 2.95902 3.17379 3.35434 2.91783 3.27763 3.03369 3.08966 3.30302 3.10849 3.04177 3.02938 0.79523 -0.96746 2.06438 -0.10185 0.00148 -2.16475 -2.37101 1.74594 1.98376 -2.02693 0.11582 -2.17338 0.09912 2.24188 0.18760 2.46009 -1.68034 -0.83343 -2.91334 0.95975 1.07982 3.05612 -0.89497 1.08133 -2.34576 1.60132 -0.54051 -0.35692 -2.69302 1.44833 2.35523 0.48582 0.35413 -1.51528 0.92215 -1.10899 -0.94493 -2.97607 -2.33346 -0.32166 1.39926 2.10553 -2.16586 -0.44494 0.81068 3.08096 -0.82848 -1.25794 0.53549 2.67395 1.01310 -3.04277 -0.89051 -0.00340 -1.64947 2.37724 -2.00531 2.63181 0.37533 -0.05607 -1.83747 -2.63464 1.86715 1.69782 -0.08357 -0.60701 1.30129 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00004 0.00001 -0.00000 -0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -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 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00069 -0.00055 -0.00069 0.00012 -0.00038 -0.00005 0.00074 -0.00004 0.00004 -0.00002 0.00017 -0.00128 0.00015 -0.00002 -0.00050 0.00024 0.00004 0.00003 -0.00003 -0.00004 -0.00002 0.00062 0.00002 -0.00005 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00009 -0.00026 0.00039 -0.00063 -0.00002 0.00069 0.00044 0.00044 0.00032 -0.00079 0.00003 -0.00000 0.00006 -0.00010 -0.00035 0.00027 -0.00017 -0.00010 -0.00038 -0.00053 0.00011 0.00033 0.00012 0.00002 -0.00028 -0.00016 0.00054 0.00067 -0.00057 -0.00014 -0.00040 -0.00023 0.00015 -0.00026 0.00004 -0.00005 0.00036 -0.00062 -0.00007 -0.00046 0.00006 0.00022 0.00016 0.00034 -0.00054 0.00005 0.00037 0.00025 0.00072 -0.00014 0.00057 -0.00026 -0.00038 -0.00030 0.00010 -0.00008 -0.00026 -0.00063 0.00011 0.00030 -0.00172 -0.00080 -0.00156 -0.00106 -0.00073 -0.00044 -0.00011 -0.00061 -0.00028 -0.00022 -0.00019 -0.00020 -0.00001 0.00002 0.00001 -0.00014 -0.00011 -0.00012 0.00176 0.00115 0.00161 0.00069 0.00101 0.00088 0.00120 -0.00004 -0.00125 -0.00051 0.00007 -0.00114 -0.00039 -0.00069 -0.00064 -0.00038 -0.00033 -0.00064 -0.00123 -0.00029 -0.00088 0.00006 -0.00016 -0.00082 0.00063 0.00041 -0.00026 -0.00018 0.00046 0.00054 0.00001 0.00029 0.00037 -0.00076 0.00000 -0.00041 0.00056 0.00003 0.00080 0.00080 0.00026 0.00104 0.00073 0.00076 0.00004 0.00007 0.00035 0.00038 0.00008 -0.00042 -0.00001 -0.00000 0.00020 -0.00006 -0.00012 -0.00006 0.00011 0.00001 -0.00010 -0.00003 0.00002 0.00000 -0.00045 0.00009 -0.00001 -0.00005 -0.00005 0.00006 -0.00006 -0.00008 0.00002 0.00002 0.00001 -0.00023 -0.00000 0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00011 0.00009 -0.00002 -0.00012 0.00001 -0.00006 0.00001 -0.00003 -0.00005 0.00001 0.00002 0.00001 0.00002 0.00000 0.00020 -0.00010 0.00003 0.00014 0.00014 -0.00008 0.00026 -0.00002 -0.00005 -0.00002 -0.00007 0.00001 -0.00001 0.00008 -0.00009 -0.00014 0.00014 0.00004 -0.00002 -0.00001 -0.00001 0.00005 -0.00000 0.00000 -0.00004 0.00012 0.00006 0.00003 -0.00020 -0.00006 0.00010 -0.00016 -0.00011 -0.00024 0.00021 -0.00011 -0.00007 0.00035 -0.00008 -0.00009 0.00012 0.00009 0.00011 0.00018 -0.00006 -0.00002 -0.00021 -0.00017 -0.00014 0.00015 0.00022 0.00003 0.00009 0.00014 0.00020 0.00003 0.00002 0.00004 0.00021 0.00020 0.00022 -0.00004 -0.00004 -0.00002 0.00004 0.00006 0.00005 -0.00004 0.00006 -0.00005 0.00004 0.00009 0.00007 -0.00002 0.00001 -0.00001 -0.00010 0.00022 0.00013 0.00002 -0.00006 -0.00008 -0.00010 -0.00021 -0.00023 -0.00020 -0.00013 -0.00012 -0.00018 -0.00011 -0.00010 -0.00003 -0.00009 -0.00004 -0.00002 -0.00005 0.00002 0.00017 0.00001 0.00004 -0.00010 -0.00010 0.00006 -0.00010 -0.00010 0.00005 0.00005 0.00006 0.00008 0.00010 0.00003 0.00005 -0.00005 0.00008 0.00002 -0.00001 0.00089 -0.00061 -0.00081 0.00005 -0.00026 -0.00004 0.00064 -0.00007 0.00006 -0.00001 -0.00029 -0.00119 0.00015 -0.00007 -0.00055 0.00029 -0.00002 -0.00006 -0.00001 -0.00002 -0.00001 0.00039 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00017 0.00037 -0.00075 -0.00001 0.00063 0.00045 0.00041 0.00027 -0.00077 0.00005 0.00001 0.00008 -0.00010 -0.00015 0.00017 -0.00014 0.00004 -0.00025 -0.00061 0.00037 0.00031 0.00007 -0.00001 -0.00035 -0.00015 0.00053 0.00075 -0.00065 -0.00028 -0.00026 -0.00019 0.00014 -0.00027 0.00003 0.00000 0.00036 -0.00061 -0.00011 -0.00034 0.00011 0.00025 -0.00004 0.00028 -0.00044 -0.00011 0.00026 0.00001 0.00093 -0.00024 0.00051 0.00010 -0.00045 -0.00038 0.00022 0.00002 -0.00015 -0.00045 0.00005 0.00028 -0.00193 -0.00098 -0.00169 -0.00091 -0.00052 -0.00041 -0.00002 -0.00047 -0.00008 -0.00019 -0.00017 -0.00016 0.00020 0.00022 0.00023 -0.00018 -0.00015 -0.00015 0.00179 0.00121 0.00166 0.00066 0.00108 0.00082 0.00124 0.00005 -0.00118 -0.00052 0.00008 -0.00115 -0.00049 -0.00048 -0.00050 -0.00036 -0.00039 -0.00072 -0.00133 -0.00050 -0.00111 -0.00014 -0.00028 -0.00095 0.00044 0.00030 -0.00036 -0.00021 0.00036 0.00050 -0.00001 0.00023 0.00039 -0.00059 0.00002 -0.00037 0.00047 -0.00007 0.00086 0.00070 0.00016 0.00109 0.00078 0.00083 0.00012 0.00017 0.00038 0.00043 0.00003 -0.00034 1.85787 1.82391 3.37934 3.39127 3.38478 1.94780 2.86491 1.84907 3.50230 1.85940 1.85016 1.82368 3.47683 3.50457 1.91229 1.95399 3.01281 2.86776 1.84992 3.21409 1.87882 1.82514 1.82447 3.31777 1.82466 1.86610 1.82406 1.85768 3.40367 1.85219 1.85794 1.85823 1.77785 1.83401 2.11637 2.13395 1.69854 2.86521 1.78423 2.14481 1.59064 1.86021 1.78357 2.23161 2.78703 1.88568 1.89322 1.84304 1.80370 1.81885 1.81425 1.80028 1.94019 1.85213 1.85485 1.76826 2.05380 1.62471 2.21179 1.79447 2.04503 1.88172 1.87168 2.14479 1.73067 1.86781 1.85394 2.08090 1.69021 1.74244 1.84864 1.81775 2.81392 3.09572 3.02224 2.97796 3.05765 3.14003 3.01895 2.92272 2.85785 2.95952 3.17388 3.35389 2.91745 3.27785 3.03370 3.08951 3.30257 3.10854 3.04205 3.02745 0.79425 -0.96915 2.06347 -0.10237 0.00107 -2.16477 -2.37148 1.74587 1.98357 -2.02710 0.11567 -2.17318 0.09934 2.24210 0.18742 2.45994 -1.68048 -0.83164 -2.91212 0.96141 1.08048 3.05719 -0.89414 1.08257 -2.34571 1.60014 -0.54103 -0.35684 -2.69417 1.44784 2.35476 0.48532 0.35377 -1.51567 0.92144 -1.11033 -0.94542 -2.97718 -2.33360 -0.32194 1.39831 2.10597 -2.16556 -0.44530 0.81047 3.08133 -0.82797 -1.25795 0.53573 2.67434 1.01251 -3.04275 -0.89087 -0.00293 -1.64954 2.37810 -2.00461 2.63197 0.37643 -0.05530 -1.83664 -2.63452 1.86732 1.69819 -0.08315 -0.60698 1.30096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.001558 0.000515 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.507339e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 24 7 9 15 13 22 17 8 11 26 19 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9831 0.9652 1.7878 1.7949 1.7916 1.0307 1.5162 0.9785 1.853 0.984 0.979 0.9651 1.84 1.8552 1.0119 1.034 1.5946 1.5174 0.9789 1.7009 0.9942 0.9658 0.9655 1.7555 0.9656 0.9875 0.9653 0.983 1.8011 0.9801 0.9832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 6 1 2 2 2 8 8 11 7 4 4 10 5 5 14 4 4 16 6 6 18 8 8 8 10 10 20 5 5 5 23 23 24 12 12 26 7 1 1 1 1 1 1 2 7 7 7 7 7 7 8 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 6 24 6 24 24 7 8 11 26 11 26 26 19 10 12 12 14 16 16 16 28 28 18 21 21 10 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.4675 101.8731 105.06 121.302 122.2666 97.2829 164.1388 102.2057 122.8731 91.1813 106.5795 102.1904 127.8572 159.6911 108.05 108.4637 105.6062 103.3417 104.2262 103.9836 103.1274 111.147 106.1154 106.2755 101.3338 117.6824 93.0589 126.6836 102.853 117.1875 107.8297 107.2501 122.8794 99.1757 107.0159 106.2231 119.2064 96.877 99.8409 105.9388 104.1429 161.2117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 13 1 9 9 13 17 1 22 9 13 1 9 9 13 17 1 4 5 6 10 12 16 21 24 27 4 5 6 10 12 16 21 24 15 22 17 19 25 15 19 22 25 15 22 17 19 25 15 19 22 1 4 5 5 5 7 2 9 2 1 4 5 5 5 7 2 9 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.3738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.1454 170.6498 175.1971 179.8955 172.9721 167.4063 163.7567 169.5391 181.8445 192.1896 167.1793 187.7945 173.8175 177.0243 189.2492 178.1033 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 6 24 2 2 3 3 24 24 2 2 2 3 3 3 6 6 6 1 1 1 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 14 14 14 14 14 16 16 16 2 11 26 2 8 11 7 7 7 6 6 6 18 18 18 5 5 23 23 24 24 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 17 17 17 17 17 17 22 22 22 22 22 22 25 2 2 2 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 7 7 7 15 15 15 15 19 19 19 19 19 19 25 25 25 25 15 15 15 15 22 22 22 22 22 22 8 8 8 26 26 26 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 26 7 7 7 18 21 18 21 18 21 5 23 27 5 23 27 5 23 27 8 11 26 16 28 16 28 8 20 21 8 20 21 26 27 26 27 4 28 4 28 23 24 27 23 24 27 19 19 19 25 25 25 10 20 21 8 10 20 8 10 20 12 26 12 26 12 26 7 173.5706 45.5633 -55.4315 118.2802 -5.8356 0.0846 -124.0312 -135.8489 100.0352 113.6609 -116.1346 6.6363 -124.5253 5.6793 128.4501 10.7484 140.953 -96.2762 -47.752 -166.9219 54.9894 61.8692 175.1025 -51.278 61.9554 -134.4024 91.7487 -30.969 -20.4499 -154.2988 82.9835 134.945 27.8354 20.2904 -86.8192 52.8355 -63.5407 -54.1403 -170.5165 -133.6973 -18.4298 80.1715 120.6379 -124.0946 -25.4933 46.4487 176.5263 -47.4682 -72.0746 30.6815 153.206 58.0463 -174.3379 -51.0223 -0.1949 -94.5076 136.206 -114.8959 150.7915 21.5051 -3.2128 -105.2791 -150.9539 106.9799 97.2778 -4.7884 -34.779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0283393051 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:-2.1331,-1.2225,-.6913;-2.4019,-.3456,-.34;-2.9455,-1.6869,-.9174;2.0689,1.0459,.5361;1.1689,-1.5188,-1.391;-1.0787,-1.8163,.587;-2.4136,1.2672,.3591;-1.8881,1.1251,1.1664;1.3071,1.7212,.7749;.6842,1.2706,1.4367;-3.2336,1.6828,.6453;.7343,1.8773,-.0778;1.6986,-1.9624,-.7028;1.0632,-2.0891,.0248;3.1052,.0822,.215;2.6235,-.7131,-.145;-.3633,-1.9369,1.2499;-.6305,-2.6855,1.7936;-.4303,.5452,2.2658;-.3415,.5884,3.2241;-.3904,-.4111,2.0186;-.0757,-.4882,-2.3332;-.2435,-.6149,-3.2728;-.8779,-.8164,-1.8732;-.195,2.0252,-1.2281;-1.0613,1.9472,-.7863;-.1095,1.182,-1.7265;3.6185,.4277,-.5242; 0.000000 0.982169 0.000000 0.962677 1.558219 0.000000 4.930385 4.763561 5.892753 0.000000 3.388285 3.902757 4.144942 3.331824 0.000000 1.760226 2.184742 2.400993 4.254637 3.008738 0.000000 2.716749 1.757838 3.261786 4.491416 4.864036 3.367744 0.000000 3.003661 2.166984 3.656116 4.007705 4.782831 3.105223 0.973587 0.000000 4.759204 4.389877 5.706432 1.045719 3.899735 4.270974 3.771228 3.273838 0.000000 4.322180 3.910597 5.240548 1.666985 4.001400 3.654971 3.279870 2.590643 1.014345 0.000000 3.382102 2.403547 3.725609 5.341772 5.811988 4.109851 0.962882 1.546911 4.542720 4.018208 0.000000 4.266991 3.853008 5.191275 1.688019 3.667018 4.167953 3.236086 2.998517 1.039055 1.632295 4.037978 0.000000 3.902499 4.422642 4.657182 3.274399 0.975177 3.065659 5.335550 5.088315 3.988246 4.007314 6.279498 4.008017 0.000000 3.388200 3.896093 4.137469 3.331821 1.529962 2.231164 4.843999 4.510466 3.891122 3.663964 5.751087 3.981386 0.974263 0.000000 5.473921 5.551523 6.404937 1.451100 2.981925 4.609558 5.646430 5.189064 2.496640 2.960719 6.551976 2.988245 2.646041 2.986792 0.000000 4.814869 5.042567 5.705970 1.966102 2.077834 3.931777 5.435797 5.045138 2.916391 3.193354 6.377393 3.206903 1.651432 2.087267 0.997144 0.000000 2.722343 3.035821 3.380481 3.914346 3.081678 0.982802 3.906871 3.421689 4.049409 3.379399 4.659083 4.185240 2.839908 1.886498 4.144699 3.516263 0.000000 3.251642 3.628427 3.702161 4.774061 3.839375 1.553203 4.567396 4.061489 4.920519 4.184133 5.213183 5.117117 3.489951 2.520532 4.910022 4.270480 0.963035 0.000000 3.843004 3.386826 4.630448 3.080373 4.493294 2.969105 2.844227 1.915741 2.573747 1.567114 3.431964 2.936554 4.430932 3.767290 4.113431 4.089153 2.682838 3.271232 0.000000 4.671145 4.221396 5.395344 3.639327 5.293437 3.644231 3.600282 2.629500 3.162191 2.170796 4.026426 3.704228 5.107754 4.402026 4.603341 4.672885 3.205486 3.584488 0.963385 0.000000 3.322495 3.100523 4.095882 3.220016 3.909411 2.120833 3.108610 2.308493 2.995766 2.078789 3.788682 3.300991 3.765160 2.983944 3.964280 3.722319 1.708756 2.298164 0.988538 1.566714 0.000000 2.732687 3.066596 3.417111 3.896820 1.870560 3.361104 3.974341 4.258405 4.056317 4.228766 4.853552 3.367239 2.824837 3.069188 4.115468 3.482024 3.875571 4.708125 4.726932 5.666800 4.363769 0.000000 3.256303 3.651336 3.741304 4.755291 2.520528 4.127767 4.630595 5.043635 4.923991 5.157014 5.438009 4.168348 3.491751 3.841152 4.885162 4.244104 4.713473 5.486847 5.661837 6.608083 5.297303 0.962856 0.000000 1.771190 2.212401 2.438435 4.237481 2.217071 2.663162 3.418011 3.745465 4.269198 4.213188 4.258897 3.616444 3.053139 2.998310 4.586242 3.906047 3.357710 4.123136 4.380096 5.314436 3.943048 0.981242 1.549823 0.000000 3.819919 3.358498 4.630463 3.032629 3.800924 4.339646 2.831211 3.067611 2.522060 2.905781 3.586077 1.486140 4.445573 4.481130 4.092637 4.076268 4.676268 5.613519 3.801677 4.680560 4.063785 2.748204 3.339687 2.992865 0.000000 3.347353 2.693176 4.095611 3.515576 4.165666 4.006262 1.898172 2.274299 2.845639 2.906261 2.615041 1.931572 4.786366 4.632835 4.673428 4.589832 4.440720 5.320140 3.417415 4.295057 3.725422 3.048824 3.662782 2.975308 0.975541 0.000000 3.308804 3.083990 4.114371 3.143735 3.006852 3.909132 3.109025 3.396399 2.924796 3.262437 3.954334 1.978264 3.768881 3.891300 3.913229 3.682646 4.318706 5.255525 4.055446 4.991434 4.079490 1.777267 2.374423 2.146066 0.983243 1.541278 0.000000 5.986021 6.072683 6.907421 1.976803 3.246682 5.323010 6.153984 5.802410 2.950229 3.628451 7.063679 3.258777 3.070958 3.628466 0.964012 1.560620 4.959231 5.754930 4.918473 5.455053 4.820877 4.214117 4.853571 4.856515 4.194161 4.927336 3.989057 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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4.841601 3.398915 0.000000 3.051366 2.215837 3.705742 3.946652 4.754543 3.145037 0.979033 0.000000 4.777699 4.376408 5.721759 1.030703 3.882046 4.315907 3.683509 3.191318 0.000000 4.344874 3.905697 5.260309 1.653031 3.979364 3.700687 3.201391 2.510006 1.011862 0.000000 3.433388 2.453160 3.784646 5.264358 5.798109 4.166154 0.965058 1.558539 4.431504 3.926161 0.000000 4.256301 3.822029 5.177510 1.675317 3.606655 4.178655 3.165428 2.942340 1.034047 1.629751 3.948522 0.000000 3.940123 4.419834 4.723546 3.283127 0.978508 3.068202 5.284950 5.025458 3.944564 3.954620 6.239831 3.924768 0.000000 3.415444 3.882370 4.192979 3.346127 1.535548 2.224088 4.782983 4.438065 3.849593 3.610234 5.706308 3.899376 0.978948 0.000000 5.612188 5.650974 6.553463 1.516181 3.071592 4.726802 5.668494 5.192637 2.545949 2.992652 6.559049 3.035401 2.689556 3.040485 0.000000 4.948133 5.133079 5.855208 1.992997 2.160645 4.047513 5.451040 5.045088 2.920913 3.199142 6.387538 3.194739 1.700853 2.157762 0.994234 0.000000 2.747542 3.054119 3.415125 3.993648 3.072579 0.983988 3.916469 3.436692 4.094490 3.425320 4.694146 4.191156 2.815993 1.852386 4.236166 3.607120 0.000000 3.292915 3.680380 3.757705 4.850126 3.806001 1.559766 4.625339 4.127662 4.977465 4.250407 5.309593 5.135239 3.439683 2.471463 4.973289 4.331863 0.965474 0.000000 3.868487 3.394502 4.650031 3.102990 4.489022 3.006589 2.794083 1.855172 2.598755 1.594600 3.380029 2.960776 4.393008 3.717208 4.162425 4.128836 2.719966 3.343156 0.000000 4.700587 4.225785 5.416381 3.674230 5.315150 3.699952 3.530205 2.552291 3.199027 2.209533 3.943606 3.735037 5.102544 4.388668 4.663462 4.732952 3.275444 3.697467 0.965563 0.000000 3.377943 3.138054 4.147421 3.276918 3.933184 2.174598 3.096603 2.287332 3.038407 2.117124 3.782848 3.333879 3.753181 2.956234 4.038749 3.795820 1.755478 2.364025 0.987506 1.572573 0.000000 2.752129 3.102532 3.431783 4.031511 1.853000 3.375740 4.056339 4.344586 4.149415 4.315131 4.933680 3.436590 2.812929 3.057614 4.288027 3.607907 3.883017 4.691759 4.815599 5.764360 4.462808 0.000000 3.299228 3.720098 3.780910 4.888608 2.511439 4.146852 4.756230 5.162708 5.022912 5.249914 5.565986 4.251994 3.483023 3.834387 5.049492 4.357880 4.719105 5.462511 5.760356 6.713272 5.402229 0.965259 0.000000 1.794904 2.259477 2.450097 4.369521 2.231790 2.689142 3.513965 3.848252 4.356111 4.300886 4.356391 3.675257 3.068534 3.009667 4.762258 4.050988 3.379779 4.128084 4.472569 5.413115 4.050955 0.983028 1.558288 0.000000 3.757719 3.290462 4.560626 3.063930 3.719330 4.318605 2.785852 3.056849 2.547931 2.930397 3.521408 1.517399 4.358224 4.391783 4.179399 4.095463 4.658240 5.607265 3.839937 4.720856 4.104859 2.770680 3.390871 2.994524 0.000000 3.254383 2.594476 3.995676 3.522895 4.076615 3.955412 1.840008 2.259407 2.845641 2.905443 2.548816 1.942043 4.684224 4.519443 4.739126 4.599865 4.393589 5.294530 3.426313 4.300714 3.733079 3.067779 3.720017 2.969987 0.980128 0.000000 3.275671 3.054336 4.076434 3.214073 2.937868 3.905173 3.120036 3.428230 2.975101 3.310238 3.950944 2.022010 3.701117 3.825045 4.030905 3.734865 4.313461 5.251317 4.115142 5.054951 4.146412 1.801139 2.423328 2.152778 0.983184 1.548617 0.000000 6.190226 6.241345 7.123305 2.070801 3.394011 5.482515 6.248776 5.869394 3.045865 3.699901 7.138735 3.379835 3.152097 3.713967 0.965832 1.566658 5.076816 5.834708 5.005437 5.539070 4.930610 4.472610 5.108392 5.108236 4.372801 5.083097 4.200550 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0757,1.5276,.2116;2.3865,.6189,.0013;2.8672,2.0692,.32;-1.958,-1.3921,-.2841;-1.2894,1.9121,-.3196;.9609,1.2282,1.5768;2.4707,-1.1379,-.3402;1.9298,-1.5155,.3832;-1.1172,-1.9639,-.4528;-.5451,-1.9337,.3812;3.3005,-1.6305,-.3496;-.5551,-1.5095,-1.1923;-1.846,1.7996,.4773;-1.204,1.5283,1.1648;-3.1511,-.5073,.0203;-2.7385,.3852,.1675;.2324,.8956,2.1485;.3945,1.255,3.0298;.5132,-1.7448,1.559;.4698,-2.3679,2.2953;.3901,-.8396,1.9338;.0384,1.8495,-1.6105;.1572,2.5404,-2.274;.8276,1.8917,-1.0258;.3921,-.8407,-2.1711;1.2409,-.9714,-1.6986;.2212,.1245,-2.0954;-3.7223,-.4144,-.7529; 0.8081718 0.6770681 0.6185073 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.76D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 3.24366150e+00 5.40835613e-01 1.19537556e+00 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 0.001731214 -0.000623963 -0.000065146 -0.000815227 0.001847610 0.000468994 -0.001876273 -0.001607665 -0.000898478 -0.002008593 0.001957608 0.000786333 -0.001652769 0.001387588 -0.002440228 -0.001125176 0.000069146 -0.001737181 0.001055735 0.000437105 -0.002178425 0.002584748 -0.000322800 0.003003542 0.000083249 0.000999006 0.000114901 0.000620525 0.000628704 -0.000691028 -0.002270584 0.001097175 0.000317227 0.001407737 -0.000464341 0.002064152 0.002043052 -0.001694848 -0.000535663 -0.002494605 -0.000616966 0.002682339 0.002152364 -0.001060585 0.000820374 0.000166779 -0.000592137 -0.000135968 0.002118956 0.000393064 -0.000798716 -0.000200638 -0.002081057 0.001764889 -0.001830942 0.000926734 -0.000698902 -0.000091519 0.000411783 0.002274837 0.000035749 -0.001228735 -0.000118201 0.002343984 0.000373223 0.001031398 0.000053602 -0.000311090 -0.002740882 -0.001850266 -0.001092548 0.001058663 -0.000197204 0.001726743 -0.001892114 -0.002369735 -0.000345814 0.001058918 0.000224317 -0.001043797 -0.001162332 0.002161522 0.000830859 -0.001353300 0.003003542 0.001424834 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.775273304185 -688.775273977804 -0.000000673619 -688.775273972462 0.000000005342 -688.775273988922 -0.000000016460 -688.775273989029 -0.000000000107 -688.775273989034 -0.000000000005 -688.775273989 6 6.863611947700e+02 -2.889295107762e+03 8.761906266414e+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) PT20466.800S Tue Aug 1 12:40:59 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 -0.741608 0.396493 0.364554 0.534124 0.347552 0.407746 -0.714090 0.368764 -0.687730 0.468382 0.377175 0.469194 -0.671413 0.345303 -0.757210 0.432547 -0.732750 0.352509 -0.757699 0.368831 0.424995 -0.734191 0.356067 0.397320 -0.694893 0.358274 0.390625 0.331128 1.00000 -19.17509 -19.14414 -19.13849 -19.13739 -19.13668 -19.13553 -19.13478 -19.13019 -19.11922 -1.08035 -1.03909 -1.03164 -1.02834 -1.02304 -1.02144 -1.01669 -1.00867 -1.00086 -0.57776 -0.57004 -0.56208 -0.55147 -0.54811 -0.54246 -0.54193 -0.53537 -0.53319 -0.52562 -0.44908 -0.44039 -0.42639 -0.41612 -0.41429 -0.40582 -0.40042 -0.39543 -0.37986 -0.34560 -0.34025 -0.33940 -0.33619 -0.33330 -0.33065 -0.32943 -0.32056 0.00047 0.03794 0.04122 0.04768 0.06792 0.07830 0.08593 0.10043 0.10408 0.11102 0.12520 0.12974 0.13413 0.14133 0.14784 0.15071 0.15265 0.15868 0.17063 0.17387 0.18499 0.19192 0.19948 0.20751 0.21451 0.21682 0.22729 0.22946 0.23330 0.24012 0.24809 0.25274 0.25384 0.25628 0.26177 0.26472 0.27197 0.27612 0.27883 0.28502 0.28720 0.29868 0.30191 0.30606 0.31437 0.34738 0.35985 0.37906 0.41750 0.43600 0.44710 0.46040 0.46293 0.47783 0.49572 0.51449 0.52096 0.52857 0.53921 0.54215 0.54718 0.55850 0.56800 0.58190 0.59215 0.59376 0.60238 0.61355 0.62141 0.62747 0.65450 0.66754 0.68676 0.69270 0.91734 0.92331 0.93251 0.94221 0.95644 0.96573 0.98497 0.99614 0.99926 1.01358 1.01972 1.02294 1.03887 1.05046 1.05209 1.05663 1.05801 1.06521 1.07752 1.09520 1.10244 1.10910 1.12044 1.12362 1.13574 1.14298 1.16780 1.18800 1.20293 1.25471 1.26614 1.27700 1.28387 1.28688 1.29544 1.29697 1.31592 1.33071 1.35002 1.36363 1.37373 1.38635 1.39790 1.41103 1.42607 1.44284 1.47845 1.48009 1.50328 1.51428 1.53973 1.54930 1.56117 1.57118 1.58300 1.60042 1.60129 1.60991 1.63420 1.64329 1.66660 1.67520 1.69683 1.71207 1.71925 1.74542 1.76149 1.77859 1.81879 1.82555 1.83980 1.87264 1.89477 2.00804 2.02852 2.03391 2.03758 2.04456 2.05604 2.18550 2.19314 2.24628 2.25844 2.26532 2.30607 2.30849 2.32615 2.34493 2.34885 2.37096 2.42085 2.45266 2.47701 2.54847 2.56596 2.57192 2.57872 2.59746 2.61071 2.67168 2.68036 2.69184 2.70102 2.72391 2.73746 2.78863 2.78884 2.79763 2.83852 2.84231 2.87200 2.90734 3.06492 3.07101 3.09385 3.09696 3.10261 3.11485 3.11595 3.12678 3.13775 3.14864 3.15598 3.15784 3.17076 3.17451 3.18407 3.19475 3.26736 3.28303 3.29647 3.30819 3.31001 3.31350 3.33575 3.34088 3.36111 3.39618 3.51782 3.65074 3.68746 3.69396 3.70149 3.70868 3.72445 3.73382 3.74743 3.85496 3.89034 3.89846 3.90158 3.91543 3.92465 3.92671 3.93745 3.95047 3.98259 4.95690 4.99074 5.01073 5.01575 5.02617 5.03236 5.04928 5.07115 5.16101 5.36191 5.40045 5.40940 5.41905 5.44768 5.48774 5.49679 5.52539 5.63315 5.64280 5.64445 5.65333 5.65708 5.68331 5.69543 5.71869 5.72778 5.76195 49.85680 49.90573 49.91532 49.91954 49.92635 49.92650 49.93159 49.94053 49.96782 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 -0.734196 0.390081 0.363838 0.523530 0.349605 0.397874 -0.729000 0.376687 -0.651005 0.462421 0.379963 0.471216 -0.686678 0.348463 -0.758896 0.425203 -0.722547 0.353383 -0.742963 0.377771 0.407663 -0.730691 0.357554 0.390235 -0.707479 0.365488 0.387767 0.334713 1.00000 3.11331678e+00 6.64021602e-02 1.28403827e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9133 0.1688 3.2637 8.5615 -36.8031 -44.7991 -43.2614 5.1792 11.1648 -11.3958 4.8181 -3.1779 -1.6402 5.1792 11.1648 -11.3958 68.5648 3.2931 62.5696 52.7847 -9.7391 -28.6335 6.6013 21.4785 7.8276 2.1587 -764.4725 -743.5759 -529.5997 10.3518 111.7452 37.5796 -111.7763 40.7690 -67.8315 -265.7662 -278.2612 -146.4735 15.2829 19.3512 13.0698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.775274 4.985E-9 1.982E-5 4.7066929,-11.2490166,6.5423237,6.7860548,-4.2492038,2.3684201 C01 [X(H19O9)] -3.1573296 -0.5468341 1.0383388 -0.000029016 0.000042215 -0.000005162 0.000020430 0.000023049 -0.000030614 0.000011591 -0.000023562 0.000023628 -0.000006513 0.000037409 -0.000009353 0.000006230 -0.000000730 -0.000006114 0.000036295 -0.000023031 0.000049850 0.000004801 -0.000009088 -0.000014837 0.000024748 -0.000018679 0.000021173 0.000017627 -0.000004767 -0.000025414 -0.000027139 -0.000012710 0.000035624 -0.000003053 -0.000012790 0.000007430 0.000009760 -0.000006947 0.000022837 -0.000043560 0.000002592 0.000008525 0.000048835 0.000014727 -0.000015879 -0.000031269 0.000007226 -0.000008449 0.000013002 -0.000020920 -0.000008583 -0.000004497 -0.000000660 -0.000026373 0.000007915 -0.000000050 -0.000000961 0.000000958 0.000031918 -0.000012738 0.000036126 -0.000007493 -0.000002755 -0.000022225 -0.000013664 -0.000012329 -0.000013635 0.000003133 -0.000012950 -0.000007102 -0.000000404 0.000002507 -0.000009496 0.000004971 0.000008278 -0.000010997 -0.000011586 -0.000028158 -0.000025943 -0.000005681 0.000046350 -0.000003070 0.000004012 0.000006540 -0.000000804 0.000001510 -0.000012073 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1864,-1.1987,-.7043;-2.4206,-.3168,-.3382;-3.0195,-1.6334,-.9246;2.0689,1.1123,.5578;1.1591,-1.477,-1.4002;-1.1065,-1.8484,.5637;-2.3609,1.3071,.4162;-1.8221,1.1436,1.2171;1.28,1.7419,.7664;.6752,1.277,1.4312;-3.1509,1.7788,.7073;.715,1.8547,-.0923;1.691,-1.8986,-.6954;1.0446,-2.0289,.0281;3.1803,.1215,.2714;2.6973,-.6504,-.1278;-.3782,-1.975,1.2131;-.6007,-2.7672,1.7181;-.4393,.5232,2.287;-.3785,.5914,3.2482;-.3983,-.4366,2.0584;-.1092,-.5611,-2.3933;-.2529,-.7204,-3.3344;-.9214,-.8718,-1.935;-.2403,1.9664,-1.2658;-1.0948,1.8658,-.7964;-.1446,1.1293,-1.7726;3.7728,.4517,-.4162; Gaussian 16 GINC-DEPAZ05 LAMSABHI Optimization basicity/ CONF16 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:-2.1864,-1.1987,-.7043;-2.4206,-.3168,-.3382;-3.0195,-1.6334,-.9246;2.0689,1.1123,.5578;1.1591,-1.477,-1.4002;-1.1065,-1.8484,.5637;-2.3609,1.3071,.4162;-1.8221,1.1436,1.2171;1.28,1.7419,.7664;.6752,1.277,1.4312;-3.1509,1.7788,.7073;.715,1.8547,-.0922;1.691,-1.8986,-.6954;1.0446,-2.0289,.0281;3.1803,.1215,.2714;2.6973,-.6504,-.1278;-.3782,-1.975,1.2131;-.6007,-2.7672,1.7181;-.4393,.5232,2.287;-.3785,.5914,3.2482;-.3983,-.4366,2.0584;-.1092,-.5611,-2.3933;-.2529,-.7204,-3.3344;-.9214,-.8718,-1.935;-.2403,1.9664,-1.2658;-1.0948,1.8658,-.7964;-.1446,1.1293,-1.7726;3.7728,.4517,-.4162; Optimization basicity/ CONF16 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/CONF16/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 5 6 7 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 24 7 9 15 13 22 17 8 11 26 19 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9831 0.9652 1.7878 1.7949 1.7916 1.0307 1.5162 0.9785 1.853 0.984 0.979 0.9651 1.84 1.8552 1.0119 1.034 1.5946 1.5174 0.9789 1.7009 0.9942 0.9658 0.9655 1.7555 0.9656 0.9875 0.9653 0.983 1.8011 0.9801 0.9832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 6 1 2 2 2 8 8 11 7 4 4 10 5 5 14 4 4 16 6 6 18 8 8 8 10 10 20 5 5 5 23 23 24 12 12 26 7 1 1 1 1 1 1 2 7 7 7 7 7 7 8 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 6 24 6 24 24 7 8 11 26 11 26 26 19 10 12 12 14 16 16 16 28 28 18 21 21 10 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 106.4675 101.8731 105.06 121.302 122.2666 97.2829 164.1388 102.2057 122.8731 91.1813 106.5795 102.1904 127.8572 159.6911 108.05 108.4637 105.6062 103.3417 104.2262 103.9836 103.1274 111.147 106.1154 106.2755 101.3338 117.6824 93.0589 126.6836 102.853 117.1875 107.8297 107.2501 122.8794 99.1757 107.0159 106.2231 119.2064 96.877 99.8409 105.9388 104.1429 161.2117 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 9 13 1 9 9 13 17 1 22 9 13 1 9 9 13 17 1 22 4 5 6 10 12 16 21 24 27 4 5 6 10 12 16 21 24 27 15 22 17 19 25 15 19 22 25 15 22 17 19 25 15 19 22 25 1 4 5 5 5 7 2 9 2 1 4 5 5 5 7 2 9 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.3738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.1454 170.6498 175.1971 179.8955 172.9721 167.4063 163.7567 169.5391 181.8445 192.1896 167.1793 187.7945 173.8175 177.0243 189.2492 178.1033 174.2807 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 6 24 2 2 3 3 24 24 2 2 2 3 3 3 6 6 6 1 1 1 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 5 14 14 14 14 14 16 16 16 2 11 26 2 8 11 7 7 7 6 6 6 18 18 18 5 5 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 17 17 17 17 17 17 22 22 22 22 22 22 25 25 2 2 2 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 7 7 7 15 15 15 15 19 19 19 19 19 19 25 25 25 25 15 15 15 15 22 22 22 22 22 22 8 8 8 26 26 26 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 26 26 7 7 7 18 21 18 21 18 21 5 23 27 5 23 27 5 23 27 8 11 26 16 28 16 28 8 20 21 8 20 21 26 27 26 27 4 28 4 28 23 24 27 23 24 27 19 19 19 25 25 25 10 20 21 8 10 20 8 10 20 12 26 12 26 12 26 7 7 173.5706 45.5633 -55.4315 118.2802 -5.8356 0.0846 -124.0312 -135.8489 100.0352 113.6609 -116.1346 6.6363 -124.5253 5.6793 128.4501 10.7484 140.953 -96.2762 -47.752 -166.9219 54.9894 61.8692 175.1025 -51.278 61.9554 -134.4024 91.7487 -30.969 -20.4499 -154.2988 82.9835 134.945 27.8354 20.2904 -86.8192 52.8355 -63.5407 -54.1403 -170.5165 -133.6973 -18.4298 80.1715 120.6379 -124.0946 -25.4933 46.4487 176.5263 -47.4682 -72.0746 30.6815 153.206 58.0463 -174.3379 -51.0223 -0.1949 -94.5076 136.206 -114.8959 150.7915 21.5051 -3.2128 -105.2791 -150.9539 106.9799 97.2778 -4.7884 -34.779 74.5585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00041 0.00045 0.00101 0.00131 0.00138 0.00160 0.00175 0.00248 0.00276 0.00299 0.00376 0.00415 0.00441 0.00537 0.00575 0.00599 0.00691 0.00726 0.00828 0.00893 0.00902 0.00928 0.00975 0.01053 0.01067 0.01098 0.01115 0.01188 0.01274 0.01323 0.01379 0.01415 0.01492 0.01550 0.01573 0.01752 0.01859 0.01947 0.01991 0.02080 0.02318 0.02505 0.02643 0.02890 0.03051 0.03360 0.03666 0.03890 0.04542 0.04665 0.05039 0.05224 0.05569 0.05833 0.05937 0.06570 0.08793 0.15805 0.28636 0.33125 0.36353 0.38160 0.41654 0.41806 0.42515 0.43254 0.45010 0.45480 0.46236 0.46767 0.47413 0.52436 0.52595 0.52615 0.52677 0.52689 0.52782 Angle between quadratic step and forces= 70.39 degrees. 1 2 3 0.00127273 0.00000338 0.00000000 0.00000401 0.00000092 0.00000092 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 1.85785 1.82392 3.37845 3.39188 3.38559 1.94775 2.86517 1.84911 3.50166 1.85947 1.85010 1.82370 3.47711 3.50577 1.91214 1.95407 3.01336 2.86747 1.84994 3.21415 1.87883 1.82516 1.82448 3.31737 1.82465 1.86612 1.82408 1.85765 3.40366 1.85217 1.85795 1.85821 1.77802 1.83364 2.11712 2.13396 1.69791 2.86476 1.78383 2.14454 1.59141 1.86016 1.78356 2.23153 2.78714 1.88583 1.89305 1.84318 1.80365 1.81909 1.81486 1.79991 1.93988 1.85206 1.85486 1.76861 2.05395 1.62418 2.21105 1.79512 2.04531 1.88198 1.87187 2.14465 1.73094 1.86778 1.85394 2.08054 1.69082 1.74255 1.84898 1.81764 2.81367 3.09576 3.02196 2.97840 3.05777 3.13977 3.01893 2.92179 2.85809 2.95902 3.17379 3.35434 2.91783 3.27763 3.03369 3.08966 3.30302 3.10849 3.04177 3.02938 0.79523 -0.96746 2.06438 -0.10185 0.00148 -2.16475 -2.37101 1.74594 1.98376 -2.02693 0.11582 -2.17338 0.09912 2.24188 0.18760 2.46009 -1.68034 -0.83343 -2.91334 0.95975 1.07982 3.05612 -0.89497 1.08133 -2.34576 1.60132 -0.54051 -0.35692 -2.69302 1.44833 2.35523 0.48582 0.35413 -1.51528 0.92215 -1.10899 -0.94493 -2.97607 -2.33346 -0.32166 1.39926 2.10553 -2.16586 -0.44494 0.81068 3.08096 -0.82848 -1.25794 0.53549 2.67395 1.01310 -3.04277 -0.89051 -0.00340 -1.64947 2.37724 -2.00531 2.63181 0.37533 -0.05607 -1.83747 -2.63464 1.86715 1.69782 -0.08357 -0.60701 1.30129 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00004 0.00001 -0.00000 -0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -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 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00137 -0.00092 -0.00172 -0.00011 0.00008 -0.00001 0.00018 -0.00011 0.00001 -0.00001 -0.00236 -0.00046 0.00043 -0.00037 -0.00188 0.00129 -0.00011 -0.00032 0.00002 -0.00001 0.00000 -0.00063 0.00001 0.00010 -0.00001 0.00001 0.00069 0.00010 -0.00008 0.00016 0.00011 0.00002 -0.00361 0.00255 0.00074 0.00079 0.00094 -0.00102 -0.00179 0.00014 0.00084 0.00117 -0.00076 -0.00002 -0.00016 -0.00007 0.00023 0.00048 -0.00175 0.00114 0.00060 0.00003 -0.00001 -0.00063 -0.00044 0.00000 0.00351 -0.00084 -0.00245 -0.00037 -0.00009 -0.00024 -0.00022 -0.00014 0.00006 0.00095 -0.00082 -0.00080 0.00015 0.00023 0.00127 -0.00030 0.00017 -0.00014 0.00029 0.00003 -0.00060 0.00106 -0.00097 0.00019 0.00052 -0.00073 0.00000 -0.00057 -0.00042 -0.00017 0.00009 -0.00003 0.00016 -0.01105 -0.00702 -0.00785 0.00031 0.00113 0.00205 0.00287 0.00047 0.00129 0.00012 -0.00018 0.00036 0.00227 0.00197 0.00251 -0.00009 -0.00039 0.00015 0.00666 0.00629 0.00718 0.00099 0.00194 0.00127 0.00222 0.00003 -0.00320 -0.00082 -0.00006 -0.00329 -0.00090 -0.00090 -0.00087 -0.00070 -0.00066 -0.00138 -0.00259 -0.00112 -0.00233 -0.00069 -0.00083 -0.00170 0.00091 0.00077 -0.00010 0.00076 0.00017 0.00223 -0.00165 -0.00103 0.00095 -0.00211 -0.00329 -0.00161 0.00035 0.00042 0.00453 0.00079 0.00086 0.00497 0.00097 0.00169 0.00034 0.00106 0.00052 0.00124 0.00122 0.00118 0.00005 -0.00001 0.00137 -0.00092 -0.00172 -0.00011 0.00008 -0.00001 0.00018 -0.00011 0.00001 -0.00001 -0.00236 -0.00046 0.00043 -0.00037 -0.00188 0.00129 -0.00011 -0.00032 0.00002 -0.00001 0.00000 -0.00063 0.00001 0.00011 -0.00001 0.00001 0.00069 0.00010 -0.00008 0.00016 0.00011 0.00002 -0.00361 0.00255 0.00074 0.00079 0.00094 -0.00102 -0.00179 0.00014 0.00084 0.00117 -0.00076 -0.00002 -0.00016 -0.00007 0.00023 0.00048 -0.00175 0.00114 0.00060 0.00003 -0.00001 -0.00063 -0.00044 0.00000 0.00351 -0.00084 -0.00245 -0.00037 -0.00009 -0.00024 -0.00022 -0.00014 0.00006 0.00095 -0.00082 -0.00080 0.00015 0.00023 0.00127 -0.00030 0.00017 -0.00014 0.00029 0.00003 -0.00060 0.00106 -0.00097 0.00019 0.00052 -0.00073 -0.00000 -0.00057 -0.00042 -0.00017 0.00009 -0.00003 0.00017 -0.01105 -0.00702 -0.00785 0.00031 0.00113 0.00205 0.00287 0.00047 0.00129 0.00012 -0.00018 0.00036 0.00227 0.00198 0.00251 -0.00009 -0.00039 0.00015 0.00666 0.00629 0.00718 0.00099 0.00194 0.00127 0.00222 0.00003 -0.00320 -0.00082 -0.00006 -0.00329 -0.00090 -0.00090 -0.00087 -0.00070 -0.00066 -0.00138 -0.00259 -0.00112 -0.00233 -0.00069 -0.00083 -0.00170 0.00091 0.00077 -0.00010 0.00076 0.00017 0.00223 -0.00165 -0.00103 0.00095 -0.00211 -0.00329 -0.00161 0.00035 0.00042 0.00453 0.00079 0.00086 0.00497 0.00097 0.00169 0.00034 0.00106 0.00052 0.00124 0.00122 0.00118 1.85790 1.82391 3.37981 3.39095 3.38388 1.94763 2.86525 1.84910 3.50185 1.85936 1.85012 1.82369 3.47475 3.50531 1.91257 1.95370 3.01148 2.86875 1.84984 3.21383 1.87885 1.82515 1.82449 3.31674 1.82466 1.86622 1.82406 1.85767 3.40435 1.85228 1.85786 1.85837 1.77813 1.83366 2.11351 2.13651 1.69865 2.86555 1.78477 2.14352 1.58962 1.86030 1.78440 2.23270 2.78637 1.88581 1.89289 1.84311 1.80388 1.81957 1.81311 1.80105 1.94048 1.85209 1.85485 1.76798 2.05351 1.62418 2.21456 1.79429 2.04286 1.88161 1.87178 2.14441 1.73073 1.86764 1.85400 2.08149 1.69000 1.74175 1.84913 1.81787 2.81494 3.09545 3.02212 2.97826 3.05805 3.13980 3.01834 2.92285 2.85712 2.95920 3.17431 3.35361 2.91783 3.27706 3.03326 3.08949 3.30311 3.10846 3.04194 3.01833 0.78821 -0.97531 2.06468 -0.10072 0.00352 -2.16188 -2.37054 1.74724 1.98388 -2.02711 0.11618 -2.17110 0.10110 2.24439 0.18751 2.45971 -1.68019 -0.82677 -2.90705 0.96693 1.08081 3.05805 -0.89370 1.08354 -2.34574 1.59811 -0.54133 -0.35697 -2.69631 1.44743 2.35433 0.48495 0.35344 -1.51594 0.92077 -1.11158 -0.94605 -2.97841 -2.33415 -0.32249 1.39756 2.10643 -2.16509 -0.44504 0.81145 3.08114 -0.82625 -1.25959 0.53446 2.67490 1.01099 -3.04606 -0.89212 -0.00305 -1.64905 2.38177 -2.00452 2.63267 0.38031 -0.05510 -1.83577 -2.63430 1.86821 1.69834 -0.08234 -0.60579 1.30247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.006748 0.001275 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.873104e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 637.9851051586 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) -0.0280095236 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983131 0.000000 0.965179 1.560797 0.000000 5.004128 4.795891 5.968956 0.000000 3.428456 3.909981 4.208506 3.371308 0.000000 1.787797 2.210433 2.433268 4.341541 3.021220 0.000000 2.750435 1.791578 3.298210 4.436389 4.841601 3.398915 0.000000 3.051366 2.215837 3.705742 3.946652 4.754543 3.145037 0.979033 0.000000 4.777699 4.376408 5.721759 1.030703 3.882046 4.315907 3.683509 3.191318 0.000000 4.344874 3.905697 5.260309 1.653031 3.979364 3.700687 3.201391 2.510006 1.011862 0.000000 3.433388 2.453160 3.784646 5.264358 5.798109 4.166154 0.965058 1.558539 4.431504 3.926161 0.000000 4.256301 3.822029 5.177510 1.675317 3.606655 4.178655 3.165428 2.942340 1.034047 1.629751 3.948522 0.000000 3.940123 4.419834 4.723546 3.283127 0.978508 3.068202 5.284950 5.025458 3.944564 3.954620 6.239831 3.924768 0.000000 3.415444 3.882370 4.192979 3.346127 1.535548 2.224088 4.782983 4.438065 3.849593 3.610234 5.706308 3.899376 0.978948 0.000000 5.612188 5.650974 6.553463 1.516181 3.071592 4.726802 5.668494 5.192637 2.545949 2.992652 6.559049 3.035401 2.689556 3.040485 0.000000 4.948133 5.133079 5.855208 1.992997 2.160645 4.047513 5.451040 5.045088 2.920913 3.199142 6.387538 3.194739 1.700853 2.157762 0.994234 0.000000 2.747542 3.054119 3.415125 3.993648 3.072579 0.983988 3.916469 3.436692 4.094490 3.425320 4.694146 4.191156 2.815993 1.852386 4.236166 3.607120 0.000000 3.292915 3.680380 3.757705 4.850126 3.806001 1.559766 4.625339 4.127662 4.977465 4.250407 5.309593 5.135239 3.439683 2.471463 4.973289 4.331863 0.965474 0.000000 3.868487 3.394502 4.650031 3.102990 4.489022 3.006589 2.794083 1.855172 2.598755 1.594600 3.380029 2.960776 4.393008 3.717208 4.162425 4.128836 2.719966 3.343156 0.000000 4.700587 4.225785 5.416381 3.674230 5.315150 3.699952 3.530205 2.552291 3.199027 2.209533 3.943606 3.735037 5.102544 4.388668 4.663462 4.732952 3.275444 3.697467 0.965563 0.000000 3.377943 3.138054 4.147421 3.276918 3.933184 2.174598 3.096603 2.287332 3.038407 2.117124 3.782848 3.333879 3.753181 2.956234 4.038749 3.795820 1.755478 2.364025 0.987506 1.572573 0.000000 2.752129 3.102532 3.431783 4.031511 1.853000 3.375740 4.056339 4.344586 4.149415 4.315131 4.933680 3.436590 2.812929 3.057614 4.288027 3.607907 3.883017 4.691759 4.815599 5.764360 4.462808 0.000000 3.299228 3.720098 3.780910 4.888608 2.511439 4.146852 4.756230 5.162708 5.022912 5.249914 5.565986 4.251994 3.483023 3.834387 5.049492 4.357880 4.719105 5.462511 5.760356 6.713272 5.402229 0.965259 0.000000 1.794904 2.259477 2.450097 4.369521 2.231790 2.689142 3.513965 3.848252 4.356111 4.300886 4.356391 3.675257 3.068534 3.009667 4.762258 4.050988 3.379779 4.128084 4.472569 5.413115 4.050955 0.983028 1.558288 0.000000 3.757719 3.290462 4.560626 3.063930 3.719330 4.318605 2.785852 3.056849 2.547931 2.930397 3.521408 1.517399 4.358224 4.391783 4.179399 4.095463 4.658240 5.607265 3.839937 4.720856 4.104859 2.770680 3.390871 2.994524 0.000000 3.254383 2.594476 3.995676 3.522895 4.076615 3.955412 1.840008 2.259407 2.845641 2.905443 2.548816 1.942043 4.684224 4.519443 4.739126 4.599865 4.393589 5.294530 3.426313 4.300714 3.733079 3.067779 3.720017 2.969987 0.980128 0.000000 3.275671 3.054336 4.076434 3.214073 2.937868 3.905173 3.120036 3.428230 2.975101 3.310238 3.950944 2.022010 3.701117 3.825045 4.030905 3.734865 4.313461 5.251317 4.115142 5.054951 4.146412 1.801139 2.423328 2.152778 0.983184 1.548617 0.000000 6.190226 6.241345 7.123305 2.070801 3.394011 5.482515 6.248776 5.869394 3.045865 3.699901 7.138735 3.379835 3.152097 3.713967 0.965832 1.566658 5.076816 5.834708 5.005437 5.539070 4.930610 4.472610 5.108392 5.108236 4.372801 5.083097 4.200550 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0757,1.5276,.2116;2.3865,.6189,.0013;2.8672,2.0692,.32;-1.958,-1.3921,-.2841;-1.2894,1.9121,-.3196;.9609,1.2282,1.5768;2.4707,-1.1379,-.3402;1.9298,-1.5155,.3832;-1.1172,-1.9639,-.4528;-.5451,-1.9337,.3812;3.3005,-1.6305,-.3496;-.5551,-1.5095,-1.1923;-1.846,1.7996,.4773;-1.204,1.5283,1.1648;-3.1511,-.5073,.0203;-2.7385,.3852,.1675;.2324,.8956,2.1485;.3945,1.255,3.0298;.5132,-1.7448,1.559;.4698,-2.3679,2.2953;.3901,-.8396,1.9338;.0384,1.8495,-1.6105;.1572,2.5404,-2.274;.8276,1.8917,-1.0258;.3921,-.8407,-2.1711;1.2409,-.9714,-1.6986;.2212,.1245,-2.0954;-3.7223,-.4144,-.7529; 0.8081718 0.6770681 0.6185073 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= 1.76D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775273989047 -688.775273989 1 6.863611874656e+02 -2.889295083236e+03 8.761906094198e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.67D+01 1.37D+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= 9.56D-01 1.67D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.54D-03 1.28D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.58D-05 4.99D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.32D-08 1.88D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.41D-11 5.70D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.51D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.338 -0.743 96.355 -0.012 -1.159 95.815 91.375 -0.553 89.761 0.464 -1.696 89.997 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8880.100S Tue Aug 1 13:00:05 2023 -19.17509 -19.14414 -19.13849 -19.13739 -19.13668 -19.13553 -19.13478 -19.13019 -19.11922 -1.08035 -1.03909 -1.03164 -1.02834 -1.02304 -1.02144 -1.01669 -1.00867 -1.00086 -0.57776 -0.57004 -0.56208 -0.55147 -0.54811 -0.54246 -0.54193 -0.53537 -0.53319 -0.52562 -0.44908 -0.44039 -0.42639 -0.41612 -0.41429 -0.40582 -0.40042 -0.39543 -0.37986 -0.34560 -0.34025 -0.33940 -0.33619 -0.33330 -0.33065 -0.32943 -0.32056 0.00047 0.03794 0.04122 0.04768 0.06792 0.07830 0.08593 0.10043 0.10408 0.11102 0.12520 0.12974 0.13413 0.14133 0.14784 0.15071 0.15265 0.15868 0.17063 0.17387 0.18499 0.19192 0.19948 0.20751 0.21451 0.21682 0.22729 0.22946 0.23330 0.24012 0.24809 0.25274 0.25384 0.25628 0.26177 0.26472 0.27197 0.27612 0.27883 0.28502 0.28720 0.29868 0.30192 0.30606 0.31437 0.34738 0.35985 0.37906 0.41750 0.43600 0.44710 0.46040 0.46293 0.47783 0.49572 0.51449 0.52096 0.52857 0.53921 0.54215 0.54718 0.55850 0.56800 0.58190 0.59215 0.59376 0.60238 0.61355 0.62141 0.62747 0.65450 0.66754 0.68676 0.69270 0.91734 0.92331 0.93251 0.94221 0.95644 0.96573 0.98497 0.99614 0.99926 1.01358 1.01972 1.02294 1.03887 1.05046 1.05209 1.05663 1.05801 1.06521 1.07752 1.09520 1.10244 1.10910 1.12044 1.12362 1.13574 1.14298 1.16780 1.18800 1.20293 1.25471 1.26614 1.27700 1.28387 1.28688 1.29544 1.29697 1.31592 1.33071 1.35002 1.36363 1.37373 1.38635 1.39790 1.41103 1.42607 1.44284 1.47845 1.48009 1.50328 1.51428 1.53973 1.54930 1.56117 1.57118 1.58300 1.60042 1.60129 1.60991 1.63420 1.64329 1.66660 1.67520 1.69683 1.71207 1.71925 1.74542 1.76149 1.77859 1.81879 1.82555 1.83980 1.87264 1.89477 2.00804 2.02852 2.03391 2.03758 2.04456 2.05604 2.18550 2.19314 2.24628 2.25844 2.26532 2.30607 2.30849 2.32615 2.34493 2.34885 2.37096 2.42085 2.45266 2.47701 2.54847 2.56596 2.57192 2.57872 2.59746 2.61071 2.67168 2.68036 2.69184 2.70102 2.72391 2.73746 2.78863 2.78884 2.79763 2.83852 2.84231 2.87200 2.90734 3.06492 3.07101 3.09385 3.09696 3.10261 3.11485 3.11595 3.12678 3.13775 3.14864 3.15598 3.15784 3.17076 3.17451 3.18407 3.19475 3.26736 3.28303 3.29647 3.30819 3.31001 3.31350 3.33575 3.34088 3.36111 3.39618 3.51782 3.65074 3.68746 3.69396 3.70149 3.70868 3.72445 3.73382 3.74743 3.85496 3.89034 3.89846 3.90158 3.91543 3.92465 3.92671 3.93745 3.95047 3.98259 4.95690 4.99074 5.01073 5.01575 5.02617 5.03236 5.04928 5.07115 5.16101 5.36191 5.40045 5.40940 5.41905 5.44768 5.48774 5.49679 5.52539 5.63315 5.64280 5.64445 5.65333 5.65708 5.68331 5.69543 5.71869 5.72778 5.76195 49.85680 49.90573 49.91532 49.91954 49.92635 49.92650 49.93159 49.94053 49.96782 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 -0.734196 0.390081 0.363838 0.523530 0.349605 0.397874 -0.728999 0.376687 -0.651005 0.462421 0.379963 0.471216 -0.686678 0.348463 -0.758896 0.425203 -0.722547 0.353383 -0.742963 0.377771 0.407663 -0.730691 0.357554 0.390235 -0.707479 0.365488 0.387767 0.334713 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 0.019723 0.027650 0.806161 0.011390 0.001020 0.028710 0.042472 0.017098 0.045776 1.00000 3.11331661e+00 6.64021203e-02 1.28403816e+00 9.83380668e+01 -7.43043944e-01 9.63547169e+01 -1.22825605e-02 -1.15935926e+00 9.58154068e+01 -13.9999 -7.7574 -0.0012 -0.0006 -0.0003 11.0763 53.9160 55.0410 69.0802 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 53.8816 54.9919 69.0535 69.5583 76.3329 82.6866 104.3673 124.2498 177.8349 182.3246 185.1745 187.4217 192.2968 203.4644 213.3567 216.0114 238.4018 251.1920 260.4973 264.2547 274.4650 281.5581 303.8655 318.8283 321.1317 338.8157 359.9124 390.9754 436.3437 458.1160 478.3147 496.7263 523.0877 534.7724 570.5705 604.9741 635.6664 685.0451 697.6279 712.5235 721.1807 742.7550 769.0123 817.9798 847.7670 908.6085 929.0901 1028.0675 1343.6690 1597.9156 1600.4933 1603.1330 1608.6060 1616.2558 1632.5902 1657.2691 1664.2203 1704.7250 1756.1480 2417.4277 2571.2487 2906.8146 3210.2638 3337.7120 3406.5733 3413.7554 3447.0050 3475.9606 3506.7600 3529.3200 3549.3856 3553.5861 3819.3824 3826.0879 3827.7792 3830.3234 3831.9160 3835.8194 5.4934 5.8970 6.2510 6.2900 5.1796 6.0133 6.5450 6.4787 3.7529 3.4058 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22 0.134588e+01 0.129007 0.297049 23 0.129999e+01 0.113941 0.262358 24 0.127338e+01 0.104958 0.241676 25 0.126954e+01 0.103648 0.238658 26 0.124216e+01 0.094177 0.216850 27 0.121371e+01 0.084114 0.193681 28 0.117864e+01 0.071383 0.164365 29 0.113865e+01 0.056390 0.129842 30 0.112312e+01 0.050425 0.116109 31 0.111042e+01 0.045488 0.104739 32 0.110009e+01 0.041430 0.095395 33 0.108710e+01 0.036268 0.083510 34 0.108193e+01 0.034199 0.078746 35 0.106805e+01 0.028590 0.065832 36 0.105704e+01 0.024093 0.055476 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.149186e+07 6.173728 14.215533 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9133 0.1688 3.2637 8.5615 -36.8031 -44.7991 -43.2614 5.1792 11.1648 -11.3958 4.8181 -3.1779 -1.6402 5.1792 11.1648 -11.3958 68.5648 3.2931 62.5695 52.7847 -9.7391 -28.6335 6.6013 21.4785 7.8276 2.1587 -764.4727 -743.5760 -529.5997 10.3518 111.7452 37.5797 -111.7763 40.7690 -67.8314 -265.7663 -278.2612 -146.4736 15.2829 19.3512 13.0698 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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 -688.775274 1.56E-9 1.982E-5 0.2334604 0.2549476 -688.5203264 -688.5193822 -688.5892452 4.7066936,-11.2490157,6.5423221,6.7860545,-4.2492026,2.3684214 C01 [X(H19O9)] -3.1573294 -0.546834 1.0383387 -0.8444718 0.0300003 0.0187786 -0.0035838 -1.0495484 -0.0056636 -0.0010346 -0.00203 -1.102452 0.3091803 -0.004787 -0.0052757 -0.0225979 0.9028091 0.2302568 -0.0095601 0.2355182 0.5266935 0.2976229 -0.011598 -0.0084087 0.0460388 0.4004848 -0.0073434 0.0147201 -0.0090805 0.4194012 1.2112021 -0.6007669 -0.2093709 -0.6065302 0.8434412 0.179021 -0.2168555 0.1891898 0.4112172 0.5245153 -0.110702 0.1709842 -0.1324655 0.4992354 -0.1302707 0.2306383 -0.1408945 0.6104155 0.6337577 -0.1630769 0.2741789 -0.1774384 0.4205405 -0.1243685 0.286909 -0.1146904 0.7092553 -0.9794509 -0.0287978 -0.0464026 -0.0341391 -1.0327814 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-0.000028179 -0.000025959 -0.000005686 0.000046360 -0.000003069 0.000003999 0.000006532 -0.000000810 0.000001502 -0.000012060 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1864,-1.1987,-.7043;-2.4206,-.3168,-.3382;-3.0195,-1.6334,-.9246;2.0689,1.1123,.5578;1.1591,-1.477,-1.4002;-1.1065,-1.8484,.5637;-2.3609,1.3071,.4162;-1.8221,1.1436,1.2171;1.28,1.7419,.7664;.6752,1.277,1.4312;-3.1509,1.7788,.7073;.715,1.8547,-.0923;1.691,-1.8986,-.6954;1.0446,-2.0289,.0281;3.1803,.1215,.2714;2.6973,-.6504,-.1278;-.3782,-1.975,1.2131;-.6007,-2.7672,1.7181;-.4393,.5232,2.287;-.3785,.5914,3.2482;-.3983,-.4366,2.0584;-.1092,-.5611,-2.3933;-.2529,-.7204,-3.3344;-.9214,-.8718,-1.935;-.2403,1.9664,-1.2658;-1.0948,1.8658,-.7964;-.1446,1.1293,-1.7726;3.7728,.4517,-.4162; 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:-2.1864,-1.1987,-.7043;-2.4206,-.3168,-.3382;-3.0195,-1.6334,-.9246;2.0689,1.1123,.5578;1.1591,-1.477,-1.4002;-1.1065,-1.8484,.5637;-2.3609,1.3071,.4162;-1.8221,1.1436,1.2171;1.28,1.7419,.7664;.6752,1.277,1.4312;-3.1509,1.7788,.7073;.715,1.8547,-.0922;1.691,-1.8986,-.6954;1.0446,-2.0289,.0281;3.1803,.1215,.2714;2.6973,-.6504,-.1278;-.3782,-1.975,1.2131;-.6007,-2.7672,1.7181;-.4393,.5232,2.287;-.3785,.5914,3.2482;-.3983,-.4366,2.0584;-.1092,-.5611,-2.3933;-.2529,-.7204,-3.3344;-.9214,-.8718,-1.935;-.2403,1.9664,-1.2658;-1.0948,1.8658,-.7964;-.1446,1.1293,-1.7726;3.7728,.4517,-.4162; 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/ CONF16 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 45 637.9851051586 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) -0.0280095236 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983131 0.000000 0.965179 1.560797 0.000000 5.004128 4.795891 5.968956 0.000000 3.428456 3.909981 4.208506 3.371308 0.000000 1.787797 2.210433 2.433268 4.341541 3.021220 0.000000 2.750435 1.791578 3.298210 4.436389 4.841601 3.398915 0.000000 3.051366 2.215837 3.705742 3.946652 4.754543 3.145037 0.979033 0.000000 4.777699 4.376408 5.721759 1.030703 3.882046 4.315907 3.683509 3.191318 0.000000 4.344874 3.905697 5.260309 1.653031 3.979364 3.700687 3.201391 2.510006 1.011862 0.000000 3.433388 2.453160 3.784646 5.264358 5.798109 4.166154 0.965058 1.558539 4.431504 3.926161 0.000000 4.256301 3.822029 5.177510 1.675317 3.606655 4.178655 3.165428 2.942340 1.034047 1.629751 3.948522 0.000000 3.940123 4.419834 4.723546 3.283127 0.978508 3.068202 5.284950 5.025458 3.944564 3.954620 6.239831 3.924768 0.000000 3.415444 3.882370 4.192979 3.346127 1.535548 2.224088 4.782983 4.438065 3.849593 3.610234 5.706308 3.899376 0.978948 0.000000 5.612188 5.650974 6.553463 1.516181 3.071592 4.726802 5.668494 5.192637 2.545949 2.992652 6.559049 3.035401 2.689556 3.040485 0.000000 4.948133 5.133079 5.855208 1.992997 2.160645 4.047513 5.451040 5.045088 2.920913 3.199142 6.387538 3.194739 1.700853 2.157762 0.994234 0.000000 2.747542 3.054119 3.415125 3.993648 3.072579 0.983988 3.916469 3.436692 4.094490 3.425320 4.694146 4.191156 2.815993 1.852386 4.236166 3.607120 0.000000 3.292915 3.680380 3.757705 4.850126 3.806001 1.559766 4.625339 4.127662 4.977465 4.250407 5.309593 5.135239 3.439683 2.471463 4.973289 4.331863 0.965474 0.000000 3.868487 3.394502 4.650031 3.102990 4.489022 3.006589 2.794083 1.855172 2.598755 1.594600 3.380029 2.960776 4.393008 3.717208 4.162425 4.128836 2.719966 3.343156 0.000000 4.700587 4.225785 5.416381 3.674230 5.315150 3.699952 3.530205 2.552291 3.199027 2.209533 3.943606 3.735037 5.102544 4.388668 4.663462 4.732952 3.275444 3.697467 0.965563 0.000000 3.377943 3.138054 4.147421 3.276918 3.933184 2.174598 3.096603 2.287332 3.038407 2.117124 3.782848 3.333879 3.753181 2.956234 4.038749 3.795820 1.755478 2.364025 0.987506 1.572573 0.000000 2.752129 3.102532 3.431783 4.031511 1.853000 3.375740 4.056339 4.344586 4.149415 4.315131 4.933680 3.436590 2.812929 3.057614 4.288027 3.607907 3.883017 4.691759 4.815599 5.764360 4.462808 0.000000 3.299228 3.720098 3.780910 4.888608 2.511439 4.146852 4.756230 5.162708 5.022912 5.249914 5.565986 4.251994 3.483023 3.834387 5.049492 4.357880 4.719105 5.462511 5.760356 6.713272 5.402229 0.965259 0.000000 1.794904 2.259477 2.450097 4.369521 2.231790 2.689142 3.513965 3.848252 4.356111 4.300886 4.356391 3.675257 3.068534 3.009667 4.762258 4.050988 3.379779 4.128084 4.472569 5.413115 4.050955 0.983028 1.558288 0.000000 3.757719 3.290462 4.560626 3.063930 3.719330 4.318605 2.785852 3.056849 2.547931 2.930397 3.521408 1.517399 4.358224 4.391783 4.179399 4.095463 4.658240 5.607265 3.839937 4.720856 4.104859 2.770680 3.390871 2.994524 0.000000 3.254383 2.594476 3.995676 3.522895 4.076615 3.955412 1.840008 2.259407 2.845641 2.905443 2.548816 1.942043 4.684224 4.519443 4.739126 4.599865 4.393589 5.294530 3.426313 4.300714 3.733079 3.067779 3.720017 2.969987 0.980128 0.000000 3.275671 3.054336 4.076434 3.214073 2.937868 3.905173 3.120036 3.428230 2.975101 3.310238 3.950944 2.022010 3.701117 3.825045 4.030905 3.734865 4.313461 5.251317 4.115142 5.054951 4.146412 1.801139 2.423328 2.152778 0.983184 1.548617 0.000000 6.190226 6.241345 7.123305 2.070801 3.394011 5.482515 6.248776 5.869394 3.045865 3.699901 7.138735 3.379835 3.152097 3.713967 0.965832 1.566658 5.076816 5.834708 5.005437 5.539070 4.930610 4.472610 5.108392 5.108236 4.372801 5.083097 4.200550 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0757,1.5276,.2116;2.3865,.6189,.0013;2.8672,2.0692,.32;-1.958,-1.3921,-.2841;-1.2894,1.9121,-.3196;.9609,1.2282,1.5768;2.4707,-1.1379,-.3402;1.9298,-1.5155,.3832;-1.1172,-1.9639,-.4528;-.5451,-1.9337,.3812;3.3005,-1.6305,-.3496;-.5551,-1.5095,-1.1923;-1.846,1.7996,.4773;-1.204,1.5283,1.1648;-3.1511,-.5073,.0203;-2.7385,.3852,.1675;.2324,.8956,2.1485;.3945,1.255,3.0298;.5132,-1.7448,1.559;.4698,-2.3679,2.2953;.3901,-.8396,1.9338;.0384,1.8495,-1.6105;.1572,2.5404,-2.274;.8276,1.8917,-1.0258;.3921,-.8407,-2.1711;1.2409,-.9714,-1.6986;.2212,.1245,-2.0954;-3.7223,-.4144,-.7529; 0.8081718 0.6770681 0.6185073 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= 1.76D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775273989030 -688.775273989 1 6.863611976792e+02 -2.889295085987e+03 8.761906019576e+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. PT180.300S Tue Aug 1 13:00:33 2023 -19.17509 -19.14414 -19.13849 -19.13739 -19.13668 -19.13553 -19.13478 -19.13019 -19.11922 -1.08035 -1.03909 -1.03164 -1.02834 -1.02304 -1.02144 -1.01669 -1.00867 -1.00086 -0.57776 -0.57004 -0.56208 -0.55147 -0.54811 -0.54246 -0.54193 -0.53537 -0.53319 -0.52562 -0.44908 -0.44039 -0.42639 -0.41613 -0.41429 -0.40582 -0.40042 -0.39543 -0.37986 -0.34560 -0.34025 -0.33940 -0.33619 -0.33330 -0.33065 -0.32943 -0.32056 0.00047 0.03794 0.04122 0.04768 0.06792 0.07830 0.08593 0.10043 0.10408 0.11102 0.12520 0.12974 0.13413 0.14133 0.14784 0.15071 0.15265 0.15868 0.17063 0.17387 0.18499 0.19192 0.19948 0.20751 0.21451 0.21682 0.22729 0.22946 0.23330 0.24012 0.24809 0.25274 0.25384 0.25628 0.26177 0.26472 0.27197 0.27612 0.27883 0.28502 0.28720 0.29868 0.30191 0.30606 0.31437 0.34738 0.35985 0.37906 0.41750 0.43600 0.44710 0.46040 0.46293 0.47783 0.49572 0.51449 0.52096 0.52857 0.53921 0.54215 0.54718 0.55850 0.56800 0.58190 0.59215 0.59376 0.60238 0.61355 0.62141 0.62747 0.65450 0.66754 0.68676 0.69270 0.91734 0.92331 0.93251 0.94221 0.95644 0.96573 0.98497 0.99614 0.99926 1.01358 1.01972 1.02294 1.03887 1.05046 1.05209 1.05663 1.05801 1.06521 1.07752 1.09520 1.10244 1.10910 1.12044 1.12362 1.13574 1.14298 1.16780 1.18800 1.20293 1.25471 1.26614 1.27700 1.28387 1.28688 1.29544 1.29697 1.31592 1.33071 1.35002 1.36363 1.37373 1.38635 1.39790 1.41103 1.42607 1.44284 1.47845 1.48009 1.50328 1.51428 1.53973 1.54930 1.56117 1.57118 1.58300 1.60042 1.60129 1.60991 1.63420 1.64329 1.66660 1.67520 1.69683 1.71207 1.71925 1.74542 1.76149 1.77859 1.81879 1.82555 1.83980 1.87264 1.89477 2.00804 2.02852 2.03391 2.03758 2.04456 2.05604 2.18550 2.19314 2.24628 2.25844 2.26532 2.30607 2.30849 2.32615 2.34493 2.34885 2.37096 2.42085 2.45266 2.47701 2.54847 2.56596 2.57192 2.57872 2.59746 2.61071 2.67168 2.68036 2.69184 2.70102 2.72391 2.73746 2.78863 2.78884 2.79763 2.83852 2.84231 2.87200 2.90734 3.06492 3.07101 3.09385 3.09696 3.10261 3.11485 3.11595 3.12678 3.13775 3.14864 3.15598 3.15784 3.17076 3.17451 3.18407 3.19475 3.26736 3.28303 3.29647 3.30819 3.31001 3.31350 3.33575 3.34088 3.36111 3.39618 3.51782 3.65074 3.68746 3.69396 3.70149 3.70868 3.72445 3.73382 3.74743 3.85496 3.89034 3.89846 3.90158 3.91543 3.92465 3.92671 3.93745 3.95047 3.98259 4.95690 4.99074 5.01073 5.01575 5.02617 5.03236 5.04928 5.07115 5.16101 5.36191 5.40045 5.40940 5.41905 5.44768 5.48774 5.49679 5.52539 5.63315 5.64280 5.64445 5.65333 5.65707 5.68331 5.69543 5.71869 5.72778 5.76195 49.85680 49.90573 49.91532 49.91954 49.92635 49.92650 49.93159 49.94053 49.96782 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 -0.734196 0.390081 0.363838 0.523530 0.349606 0.397874 -0.729000 0.376687 -0.651005 0.462421 0.379963 0.471216 -0.686678 0.348463 -0.758896 0.425203 -0.722547 0.353383 -0.742963 0.377771 0.407664 -0.730691 0.357554 0.390235 -0.707479 0.365488 0.387767 0.334713 1.00000 7.9133 0.1688 3.2637 8.5615 -36.8031 -44.7991 -43.2614 5.1792 11.1648 -11.3958 4.8181 -3.1779 -1.6402 5.1792 11.1648 -11.3958 68.5648 3.2931 62.5696 52.7847 -9.7391 -28.6335 6.6013 21.4785 7.8276 2.1587 -764.4724 -743.5759 -529.5997 10.3518 111.7452 37.5796 -111.7763 40.7690 -67.8315 -265.7662 -278.2612 -146.4735 15.2829 19.3512 13.0698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF16water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.775274 RMSD=2.287e-09 Dipole=-3.1573296,-0.5468341,1.0383388 Quadrupole=4.7066927,-11.2490169,6.5423242,6.7860548,-4.2492046,2.3684197 PG=C01 [X(H19O9)] 0 -2.186436495 -1.1986602733 -0.7043087761 0 -2.4205785898 -0.3167946151 -0.3381973341 0 -3.019522762 -1.6334197088 -0.9245856597 0 2.0689178757 1.1122788583 0.5577607054 0 1.1590909532 -1.4769736937 -1.4002238678 0 -1.1065006803 -1.848407577 0.5636757857 0 -2.3609297013 1.3071090326 0.4162107091 0 -1.8221372938 1.1436011058 1.2171307729 0 1.280021383 1.7419203189 0.76642753 0 0.6751654963 1.2770077967 1.4311613357 0 -3.150935172 1.7787795691 0.7073378719 0 0.7150348706 1.8546890876 -0.0922501965 0 1.691000904 -1.8986404009 -0.6954213233 0 1.0445906386 -2.0288704064 0.0281343232 0 3.180298159 0.1215099371 0.2713759926 0 2.6973229919 -0.6504307609 -0.1278025326 0 -0.378183116 -1.9750258947 1.2131020695 0 -0.6006659379 -2.7672300507 1.7181305749 0 -0.4393252163 0.5232179346 2.2869998418 0 -0.3785463354 0.5914487778 3.248229634 0 -0.3983390048 -0.4365848082 2.0583800765 0 -0.1091847655 -0.5610785424 -2.3933105164 0 -0.2528925683 -0.7203525478 -3.3344299199 0 -0.9214464289 -0.8717859622 -1.9350139975 0 -0.2403208392 1.9664259513 -1.2658390873 0 -1.0948166492 1.8657956638 -0.7964132482 0 -0.1445688975 1.1293452932 -1.772572002 0 3.7727865458 0.4516637745 -0.4162196962 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:-2.1864,-1.1987,-.7043;-2.4206,-.3168,-.3382;-3.0195,-1.6334,-.9246;2.0689,1.1123,.5578;1.1591,-1.477,-1.4002;-1.1065,-1.8484,.5637;-2.3609,1.3071,.4162;-1.8221,1.1436,1.2171;1.28,1.7419,.7664;.6752,1.277,1.4312;-3.1509,1.7788,.7073;.715,1.8547,-.0922;1.691,-1.8986,-.6954;1.0446,-2.0289,.0281;3.1803,.1215,.2714;2.6973,-.6504,-.1278;-.3782,-1.975,1.2131;-.6007,-2.7672,1.7181;-.4393,.5232,2.287;-.3785,.5914,3.2482;-.3983,-.4366,2.0584;-.1092,-.5611,-2.3933;-.2529,-.7204,-3.3344;-.9214,-.8718,-1.935;-.2403,1.9664,-1.2658;-1.0948,1.8658,-.7964;-.1446,1.1293,-1.7726;3.7728,.4517,-.4162; 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/ CONF16 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 45 637.9851051586 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) -0.0280095236 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983131 0.000000 0.965179 1.560797 0.000000 5.004128 4.795891 5.968956 0.000000 3.428456 3.909981 4.208506 3.371308 0.000000 1.787797 2.210433 2.433268 4.341541 3.021220 0.000000 2.750435 1.791578 3.298210 4.436389 4.841601 3.398915 0.000000 3.051366 2.215837 3.705742 3.946652 4.754543 3.145037 0.979033 0.000000 4.777699 4.376408 5.721759 1.030703 3.882046 4.315907 3.683509 3.191318 0.000000 4.344874 3.905697 5.260309 1.653031 3.979364 3.700687 3.201391 2.510006 1.011862 0.000000 3.433388 2.453160 3.784646 5.264358 5.798109 4.166154 0.965058 1.558539 4.431504 3.926161 0.000000 4.256301 3.822029 5.177510 1.675317 3.606655 4.178655 3.165428 2.942340 1.034047 1.629751 3.948522 0.000000 3.940123 4.419834 4.723546 3.283127 0.978508 3.068202 5.284950 5.025458 3.944564 3.954620 6.239831 3.924768 0.000000 3.415444 3.882370 4.192979 3.346127 1.535548 2.224088 4.782983 4.438065 3.849593 3.610234 5.706308 3.899376 0.978948 0.000000 5.612188 5.650974 6.553463 1.516181 3.071592 4.726802 5.668494 5.192637 2.545949 2.992652 6.559049 3.035401 2.689556 3.040485 0.000000 4.948133 5.133079 5.855208 1.992997 2.160645 4.047513 5.451040 5.045088 2.920913 3.199142 6.387538 3.194739 1.700853 2.157762 0.994234 0.000000 2.747542 3.054119 3.415125 3.993648 3.072579 0.983988 3.916469 3.436692 4.094490 3.425320 4.694146 4.191156 2.815993 1.852386 4.236166 3.607120 0.000000 3.292915 3.680380 3.757705 4.850126 3.806001 1.559766 4.625339 4.127662 4.977465 4.250407 5.309593 5.135239 3.439683 2.471463 4.973289 4.331863 0.965474 0.000000 3.868487 3.394502 4.650031 3.102990 4.489022 3.006589 2.794083 1.855172 2.598755 1.594600 3.380029 2.960776 4.393008 3.717208 4.162425 4.128836 2.719966 3.343156 0.000000 4.700587 4.225785 5.416381 3.674230 5.315150 3.699952 3.530205 2.552291 3.199027 2.209533 3.943606 3.735037 5.102544 4.388668 4.663462 4.732952 3.275444 3.697467 0.965563 0.000000 3.377943 3.138054 4.147421 3.276918 3.933184 2.174598 3.096603 2.287332 3.038407 2.117124 3.782848 3.333879 3.753181 2.956234 4.038749 3.795820 1.755478 2.364025 0.987506 1.572573 0.000000 2.752129 3.102532 3.431783 4.031511 1.853000 3.375740 4.056339 4.344586 4.149415 4.315131 4.933680 3.436590 2.812929 3.057614 4.288027 3.607907 3.883017 4.691759 4.815599 5.764360 4.462808 0.000000 3.299228 3.720098 3.780910 4.888608 2.511439 4.146852 4.756230 5.162708 5.022912 5.249914 5.565986 4.251994 3.483023 3.834387 5.049492 4.357880 4.719105 5.462511 5.760356 6.713272 5.402229 0.965259 0.000000 1.794904 2.259477 2.450097 4.369521 2.231790 2.689142 3.513965 3.848252 4.356111 4.300886 4.356391 3.675257 3.068534 3.009667 4.762258 4.050988 3.379779 4.128084 4.472569 5.413115 4.050955 0.983028 1.558288 0.000000 3.757719 3.290462 4.560626 3.063930 3.719330 4.318605 2.785852 3.056849 2.547931 2.930397 3.521408 1.517399 4.358224 4.391783 4.179399 4.095463 4.658240 5.607265 3.839937 4.720856 4.104859 2.770680 3.390871 2.994524 0.000000 3.254383 2.594476 3.995676 3.522895 4.076615 3.955412 1.840008 2.259407 2.845641 2.905443 2.548816 1.942043 4.684224 4.519443 4.739126 4.599865 4.393589 5.294530 3.426313 4.300714 3.733079 3.067779 3.720017 2.969987 0.980128 0.000000 3.275671 3.054336 4.076434 3.214073 2.937868 3.905173 3.120036 3.428230 2.975101 3.310238 3.950944 2.022010 3.701117 3.825045 4.030905 3.734865 4.313461 5.251317 4.115142 5.054951 4.146412 1.801139 2.423328 2.152778 0.983184 1.548617 0.000000 6.190226 6.241345 7.123305 2.070801 3.394011 5.482515 6.248776 5.869394 3.045865 3.699901 7.138735 3.379835 3.152097 3.713967 0.965832 1.566658 5.076816 5.834708 5.005437 5.539070 4.930610 4.472610 5.108392 5.108236 4.372801 5.083097 4.200550 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0757,1.5276,.2116;2.3865,.6189,.0013;2.8672,2.0692,.32;-1.958,-1.3921,-.2841;-1.2894,1.9121,-.3196;.9609,1.2282,1.5768;2.4707,-1.1379,-.3402;1.9298,-1.5155,.3832;-1.1172,-1.9639,-.4528;-.5451,-1.9337,.3812;3.3005,-1.6305,-.3496;-.5551,-1.5095,-1.1923;-1.846,1.7996,.4773;-1.204,1.5283,1.1648;-3.1511,-.5073,.0203;-2.7385,.3852,.1675;.2324,.8956,2.1485;.3945,1.255,3.0298;.5132,-1.7448,1.559;.4698,-2.3679,2.2953;.3901,-.8396,1.9338;.0384,1.8495,-1.6105;.1572,2.5404,-2.274;.8276,1.8917,-1.0258;.3921,-.8407,-2.1711;1.2409,-.9714,-1.6986;.2212,.1245,-2.0954;-3.7223,-.4144,-.7529; 0.8081718 0.6770681 0.6185073 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= 1.76D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775273989030 -688.775273989 1 6.863611976792e+02 -2.889295085987e+03 8.761906019576e+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. PT1889.500S Tue Aug 1 13:05:06 2023 -19.17509 -19.14414 -19.13849 -19.13739 -19.13668 -19.13553 -19.13478 -19.13019 -19.11922 -1.08035 -1.03909 -1.03164 -1.02834 -1.02304 -1.02144 -1.01669 -1.00867 -1.00086 -0.57776 -0.57004 -0.56208 -0.55147 -0.54811 -0.54246 -0.54193 -0.53537 -0.53319 -0.52562 -0.44908 -0.44039 -0.42639 -0.41613 -0.41429 -0.40582 -0.40042 -0.39543 -0.37986 -0.34560 -0.34025 -0.33940 -0.33619 -0.33330 -0.33065 -0.32943 -0.32056 0.00047 0.03794 0.04122 0.04768 0.06792 0.07830 0.08593 0.10043 0.10408 0.11102 0.12520 0.12974 0.13413 0.14133 0.14784 0.15071 0.15265 0.15868 0.17063 0.17387 0.18499 0.19192 0.19948 0.20751 0.21451 0.21682 0.22729 0.22946 0.23330 0.24012 0.24809 0.25274 0.25384 0.25628 0.26177 0.26472 0.27197 0.27612 0.27883 0.28502 0.28720 0.29868 0.30191 0.30606 0.31437 0.34738 0.35985 0.37906 0.41750 0.43600 0.44710 0.46040 0.46293 0.47783 0.49572 0.51449 0.52096 0.52857 0.53921 0.54215 0.54718 0.55850 0.56800 0.58190 0.59215 0.59376 0.60238 0.61355 0.62141 0.62747 0.65450 0.66754 0.68676 0.69270 0.91734 0.92331 0.93251 0.94221 0.95644 0.96573 0.98497 0.99614 0.99926 1.01358 1.01972 1.02294 1.03887 1.05046 1.05209 1.05663 1.05801 1.06521 1.07752 1.09520 1.10244 1.10910 1.12044 1.12362 1.13574 1.14298 1.16780 1.18800 1.20293 1.25471 1.26614 1.27700 1.28387 1.28688 1.29544 1.29697 1.31592 1.33071 1.35002 1.36363 1.37373 1.38635 1.39790 1.41103 1.42607 1.44284 1.47845 1.48009 1.50328 1.51428 1.53973 1.54930 1.56117 1.57118 1.58300 1.60042 1.60129 1.60991 1.63420 1.64329 1.66660 1.67520 1.69683 1.71207 1.71925 1.74542 1.76149 1.77859 1.81879 1.82555 1.83980 1.87264 1.89477 2.00804 2.02852 2.03391 2.03758 2.04456 2.05604 2.18550 2.19314 2.24628 2.25844 2.26532 2.30607 2.30849 2.32615 2.34493 2.34885 2.37096 2.42085 2.45266 2.47701 2.54847 2.56596 2.57192 2.57872 2.59746 2.61071 2.67168 2.68036 2.69184 2.70102 2.72391 2.73746 2.78863 2.78884 2.79763 2.83852 2.84231 2.87200 2.90734 3.06492 3.07101 3.09385 3.09696 3.10261 3.11485 3.11595 3.12678 3.13775 3.14864 3.15598 3.15784 3.17076 3.17451 3.18407 3.19475 3.26736 3.28303 3.29647 3.30819 3.31001 3.31350 3.33575 3.34088 3.36111 3.39618 3.51782 3.65074 3.68746 3.69396 3.70149 3.70868 3.72445 3.73382 3.74743 3.85496 3.89034 3.89846 3.90158 3.91543 3.92465 3.92671 3.93745 3.95047 3.98259 4.95690 4.99074 5.01073 5.01575 5.02617 5.03236 5.04928 5.07115 5.16101 5.36191 5.40045 5.40940 5.41905 5.44768 5.48774 5.49679 5.52539 5.63315 5.64280 5.64445 5.65333 5.65707 5.68331 5.69543 5.71869 5.72778 5.76195 49.85680 49.90573 49.91532 49.91954 49.92635 49.92650 49.93159 49.94053 49.96782 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 -0.734196 0.390081 0.363838 0.523530 0.349606 0.397874 -0.729000 0.376687 -0.651005 0.462421 0.379963 0.471216 -0.686678 0.348463 -0.758896 0.425203 -0.722547 0.353383 -0.742963 0.377771 0.407664 -0.730691 0.357554 0.390235 -0.707479 0.365488 0.387767 0.334713 1.00000 7.9133 0.1688 3.2637 8.5615 -36.8031 -44.7991 -43.2614 5.1792 11.1648 -11.3958 4.8181 -3.1779 -1.6402 5.1792 11.1648 -11.3958 68.5648 3.2931 62.5696 52.7847 -9.7391 -28.6335 6.6013 21.4785 7.8276 2.1587 -764.4724 -743.5759 -529.5997 10.3518 111.7452 37.5796 -111.7763 40.7690 -67.8315 -265.7662 -278.2612 -146.4735 15.2829 19.3512 13.0698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF16 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.775274 RMSD=2.287e-09 Dipole=-3.1573296,-0.5468341,1.0383388 Quadrupole=4.7066927,-11.2490169,6.5423242,6.7860548,-4.2492046,2.3684197 PG=C01 [X(H19O9)] 0 -2.186436495 -1.1986602733 -0.7043087761 0 -2.4205785898 -0.3167946151 -0.3381973341 0 -3.019522762 -1.6334197088 -0.9245856597 0 2.0689178757 1.1122788583 0.5577607054 0 1.1590909532 -1.4769736937 -1.4002238678 0 -1.1065006803 -1.848407577 0.5636757857 0 -2.3609297013 1.3071090326 0.4162107091 0 -1.8221372938 1.1436011058 1.2171307729 0 1.280021383 1.7419203189 0.76642753 0 0.6751654963 1.2770077967 1.4311613357 0 -3.150935172 1.7787795691 0.7073378719 0 0.7150348706 1.8546890876 -0.0922501965 0 1.691000904 -1.8986404009 -0.6954213233 0 1.0445906386 -2.0288704064 0.0281343232 0 3.180298159 0.1215099371 0.2713759926 0 2.6973229919 -0.6504307609 -0.1278025326 0 -0.378183116 -1.9750258947 1.2131020695 0 -0.6006659379 -2.7672300507 1.7181305749 0 -0.4393252163 0.5232179346 2.2869998418 0 -0.3785463354 0.5914487778 3.248229634 0 -0.3983390048 -0.4365848082 2.0583800765 0 -0.1091847655 -0.5610785424 -2.3933105164 0 -0.2528925683 -0.7203525478 -3.3344299199 0 -0.9214464289 -0.8717859622 -1.9350139975 0 -0.2403208392 1.9664259513 -1.2658390873 0 -1.0948166492 1.8657956638 -0.7964132482 0 -0.1445688975 1.1293452932 -1.772572002 0 3.7727865458 0.4516637745 -0.4162196962 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:-2.1864,-1.1987,-.7043;-2.4206,-.3168,-.3382;-3.0195,-1.6334,-.9246;2.0689,1.1123,.5578;1.1591,-1.477,-1.4002;-1.1065,-1.8484,.5637;-2.3609,1.3071,.4162;-1.8221,1.1436,1.2171;1.28,1.7419,.7664;.6752,1.277,1.4312;-3.1509,1.7788,.7073;.715,1.8547,-.0922;1.691,-1.8986,-.6954;1.0446,-2.0289,.0281;3.1803,.1215,.2714;2.6973,-.6504,-.1278;-.3782,-1.975,1.2131;-.6007,-2.7672,1.7181;-.4393,.5232,2.287;-.3785,.5914,3.2482;-.3983,-.4366,2.0584;-.1092,-.5611,-2.3933;-.2529,-.7204,-3.3344;-.9214,-.8718,-1.935;-.2403,1.9664,-1.2658;-1.0948,1.8658,-.7964;-.1446,1.1293,-1.7726;3.7728,.4517,-.4162; 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/ CONF16 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 45 637.9851051586 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) -0.0280095236 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983131 0.000000 0.965179 1.560797 0.000000 5.004128 4.795891 5.968956 0.000000 3.428456 3.909981 4.208506 3.371308 0.000000 1.787797 2.210433 2.433268 4.341541 3.021220 0.000000 2.750435 1.791578 3.298210 4.436389 4.841601 3.398915 0.000000 3.051366 2.215837 3.705742 3.946652 4.754543 3.145037 0.979033 0.000000 4.777699 4.376408 5.721759 1.030703 3.882046 4.315907 3.683509 3.191318 0.000000 4.344874 3.905697 5.260309 1.653031 3.979364 3.700687 3.201391 2.510006 1.011862 0.000000 3.433388 2.453160 3.784646 5.264358 5.798109 4.166154 0.965058 1.558539 4.431504 3.926161 0.000000 4.256301 3.822029 5.177510 1.675317 3.606655 4.178655 3.165428 2.942340 1.034047 1.629751 3.948522 0.000000 3.940123 4.419834 4.723546 3.283127 0.978508 3.068202 5.284950 5.025458 3.944564 3.954620 6.239831 3.924768 0.000000 3.415444 3.882370 4.192979 3.346127 1.535548 2.224088 4.782983 4.438065 3.849593 3.610234 5.706308 3.899376 0.978948 0.000000 5.612188 5.650974 6.553463 1.516181 3.071592 4.726802 5.668494 5.192637 2.545949 2.992652 6.559049 3.035401 2.689556 3.040485 0.000000 4.948133 5.133079 5.855208 1.992997 2.160645 4.047513 5.451040 5.045088 2.920913 3.199142 6.387538 3.194739 1.700853 2.157762 0.994234 0.000000 2.747542 3.054119 3.415125 3.993648 3.072579 0.983988 3.916469 3.436692 4.094490 3.425320 4.694146 4.191156 2.815993 1.852386 4.236166 3.607120 0.000000 3.292915 3.680380 3.757705 4.850126 3.806001 1.559766 4.625339 4.127662 4.977465 4.250407 5.309593 5.135239 3.439683 2.471463 4.973289 4.331863 0.965474 0.000000 3.868487 3.394502 4.650031 3.102990 4.489022 3.006589 2.794083 1.855172 2.598755 1.594600 3.380029 2.960776 4.393008 3.717208 4.162425 4.128836 2.719966 3.343156 0.000000 4.700587 4.225785 5.416381 3.674230 5.315150 3.699952 3.530205 2.552291 3.199027 2.209533 3.943606 3.735037 5.102544 4.388668 4.663462 4.732952 3.275444 3.697467 0.965563 0.000000 3.377943 3.138054 4.147421 3.276918 3.933184 2.174598 3.096603 2.287332 3.038407 2.117124 3.782848 3.333879 3.753181 2.956234 4.038749 3.795820 1.755478 2.364025 0.987506 1.572573 0.000000 2.752129 3.102532 3.431783 4.031511 1.853000 3.375740 4.056339 4.344586 4.149415 4.315131 4.933680 3.436590 2.812929 3.057614 4.288027 3.607907 3.883017 4.691759 4.815599 5.764360 4.462808 0.000000 3.299228 3.720098 3.780910 4.888608 2.511439 4.146852 4.756230 5.162708 5.022912 5.249914 5.565986 4.251994 3.483023 3.834387 5.049492 4.357880 4.719105 5.462511 5.760356 6.713272 5.402229 0.965259 0.000000 1.794904 2.259477 2.450097 4.369521 2.231790 2.689142 3.513965 3.848252 4.356111 4.300886 4.356391 3.675257 3.068534 3.009667 4.762258 4.050988 3.379779 4.128084 4.472569 5.413115 4.050955 0.983028 1.558288 0.000000 3.757719 3.290462 4.560626 3.063930 3.719330 4.318605 2.785852 3.056849 2.547931 2.930397 3.521408 1.517399 4.358224 4.391783 4.179399 4.095463 4.658240 5.607265 3.839937 4.720856 4.104859 2.770680 3.390871 2.994524 0.000000 3.254383 2.594476 3.995676 3.522895 4.076615 3.955412 1.840008 2.259407 2.845641 2.905443 2.548816 1.942043 4.684224 4.519443 4.739126 4.599865 4.393589 5.294530 3.426313 4.300714 3.733079 3.067779 3.720017 2.969987 0.980128 0.000000 3.275671 3.054336 4.076434 3.214073 2.937868 3.905173 3.120036 3.428230 2.975101 3.310238 3.950944 2.022010 3.701117 3.825045 4.030905 3.734865 4.313461 5.251317 4.115142 5.054951 4.146412 1.801139 2.423328 2.152778 0.983184 1.548617 0.000000 6.190226 6.241345 7.123305 2.070801 3.394011 5.482515 6.248776 5.869394 3.045865 3.699901 7.138735 3.379835 3.152097 3.713967 0.965832 1.566658 5.076816 5.834708 5.005437 5.539070 4.930610 4.472610 5.108392 5.108236 4.372801 5.083097 4.200550 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0757,1.5276,.2116;2.3865,.6189,.0013;2.8672,2.0692,.32;-1.958,-1.3921,-.2841;-1.2894,1.9121,-.3196;.9609,1.2282,1.5768;2.4707,-1.1379,-.3402;1.9298,-1.5155,.3832;-1.1172,-1.9639,-.4528;-.5451,-1.9337,.3812;3.3005,-1.6305,-.3496;-.5551,-1.5095,-1.1923;-1.846,1.7996,.4773;-1.204,1.5283,1.1648;-3.1511,-.5073,.0203;-2.7385,.3852,.1675;.2324,.8956,2.1485;.3945,1.255,3.0298;.5132,-1.7448,1.559;.4698,-2.3679,2.2953;.3901,-.8396,1.9338;.0384,1.8495,-1.6105;.1572,2.5404,-2.274;.8276,1.8917,-1.0258;.3921,-.8407,-2.1711;1.2409,-.9714,-1.6986;.2212,.1245,-2.0954;-3.7223,-.4144,-.7529; 0.8081718 0.6770681 0.6185073 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= 9.61D-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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.782718211644 -688.799276843898 -0.016558632253 -688.799336584574 -0.000059740676 -688.799347562042 -0.000010977468 -688.799352894545 -0.000005332503 -688.799352943645 -0.000000049099 -688.799352955788 -0.000000012143 -688.799352955985 -0.000000000197 -688.799352956 8 6.863014534539e+02 -2.889432660361e+03 8.763638415902e+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. PT2415.500S Tue Aug 1 13:10:23 2023 -19.17466 -19.14394 -19.13836 -19.13721 -19.13646 -19.13530 -19.13453 -19.13017 -19.11921 -1.07943 -1.03833 -1.03087 -1.02746 -1.02214 -1.02060 -1.01583 -1.00775 -0.99992 -0.57678 -0.56911 -0.56121 -0.55057 -0.54722 -0.54141 -0.54089 -0.53451 -0.53228 -0.52474 -0.44905 -0.44051 -0.42651 -0.41624 -0.41431 -0.40602 -0.40052 -0.39560 -0.38002 -0.34589 -0.34049 -0.33964 -0.33645 -0.33361 -0.33087 -0.32961 -0.32084 -0.00089 0.03640 0.03923 0.04591 0.06572 0.07666 0.08434 0.09935 0.10359 0.11027 0.12381 0.12875 0.13199 0.14016 0.14593 0.14929 0.15084 0.15693 0.16914 0.17241 0.18282 0.18950 0.19698 0.20405 0.21203 0.21258 0.22144 0.22566 0.22911 0.23659 0.24457 0.24714 0.25169 0.25416 0.25924 0.26096 0.26787 0.27075 0.27452 0.27917 0.28193 0.29520 0.29813 0.30392 0.30859 0.33143 0.34764 0.37111 0.40024 0.41696 0.43346 0.44346 0.44904 0.46037 0.47678 0.48314 0.48584 0.49794 0.49986 0.50318 0.51077 0.51450 0.51771 0.52445 0.53753 0.54665 0.55136 0.55284 0.55590 0.56477 0.56788 0.58434 0.59567 0.62168 0.63119 0.64208 0.65066 0.66450 0.67224 0.68049 0.68317 0.69162 0.70483 0.70964 0.72698 0.73802 0.75174 0.78498 0.78744 0.81106 0.83851 0.84222 0.84385 0.84427 0.85336 0.86490 0.87081 0.87211 0.87578 0.88182 0.89169 0.89534 0.89563 0.90601 0.90924 0.91734 0.92275 0.93117 0.93654 0.94557 0.95548 0.95912 0.96692 0.97227 0.97965 0.99287 0.99549 1.00195 1.01115 1.03165 1.03206 1.03897 1.04864 1.05821 1.07726 1.07847 1.08235 1.09173 1.10174 1.11015 1.12267 1.12748 1.13199 1.14073 1.15700 1.16532 1.18151 1.18689 1.19089 1.20111 1.20626 1.22800 1.23055 1.23463 1.24807 1.27462 1.28037 1.28398 1.29108 1.29581 1.31232 1.32113 1.33613 1.34044 1.34946 1.36208 1.36552 1.38024 1.38723 1.40874 1.42608 1.44100 1.44125 1.47102 1.47915 1.49153 1.50155 1.51251 1.52480 1.52860 1.54161 1.55286 1.56729 1.57467 1.58455 1.58774 1.60253 1.62037 1.63065 1.64866 1.67550 1.67960 1.69348 1.72174 1.73472 1.74077 1.75491 1.77466 1.79524 1.81319 1.85100 1.86215 1.90281 1.92433 1.95037 1.97274 1.99885 2.02860 2.06717 2.09682 2.13167 2.15752 2.18400 2.20920 2.22881 2.27410 2.28012 2.30214 2.30530 2.34108 2.35751 2.42853 2.68741 2.71860 2.73518 2.73991 2.75601 2.76210 2.77749 2.78923 2.79859 2.81487 2.81592 2.85913 2.89090 2.92320 2.96550 2.97711 2.99971 3.03191 3.04098 3.07664 3.10897 3.14200 3.16461 3.17110 3.19317 3.20830 3.22146 3.22797 3.23459 3.25766 3.26392 3.27319 3.31906 3.33013 3.33766 3.35621 3.35864 3.36744 3.38139 3.39411 3.40649 3.41689 3.42168 3.43200 3.43972 3.44858 3.45370 3.46122 3.46446 3.47265 3.47558 3.48649 3.49428 3.50476 3.52395 3.53033 3.54235 3.54929 3.55927 3.56457 3.56864 3.59765 3.61575 3.64794 3.77328 3.78816 3.83864 3.84960 3.86616 3.90135 3.92073 3.95345 3.99224 4.01228 4.01396 4.02783 4.05230 4.05780 4.06538 4.07939 4.09459 4.10348 4.11873 4.13794 4.14471 4.16747 4.17508 4.18191 4.20363 4.21971 4.24002 4.28048 4.32484 4.33605 4.35124 4.35858 4.36565 4.38735 4.40230 4.42220 4.43221 4.44940 4.61738 4.62556 4.63482 4.64130 4.65782 4.66540 4.69371 4.73015 4.76813 4.81025 4.83221 4.84459 4.85021 4.85470 4.87125 4.87318 4.89611 4.90413 4.91191 5.03312 5.05615 5.09003 5.10769 5.12847 5.15122 5.15902 5.18198 5.18523 5.19455 5.22086 5.22307 5.24508 5.25032 5.25598 5.26561 5.26983 5.27453 5.28532 5.29437 5.30529 5.31503 5.31786 5.33370 5.35157 5.36742 5.38048 5.38532 5.39042 5.40892 5.41521 5.42240 5.43044 5.43567 5.44433 5.46094 5.46760 5.46890 5.48527 5.53072 5.53934 5.54523 5.55547 5.56809 5.57677 5.58060 5.58636 5.58753 5.59409 5.60081 5.61020 5.62181 5.63651 5.64940 5.66188 5.67835 5.71642 5.72175 5.73619 5.74389 5.76860 5.78328 5.78410 5.78807 5.81091 5.84665 5.85153 5.89410 5.91224 5.95106 5.96290 6.72582 6.78627 6.92723 6.95207 6.96407 6.97505 6.98146 6.98813 6.99602 7.00122 7.01399 7.03535 7.04826 7.05824 7.07917 7.09563 7.11366 7.12003 7.19662 14.36145 14.36713 14.37278 14.37795 14.38013 14.38701 14.39282 14.40153 14.40804 14.41462 14.41489 14.42275 14.43351 14.43885 14.44732 14.45515 14.45597 14.46680 14.46940 14.47545 14.47851 14.48290 14.48539 14.49784 14.50370 14.50983 14.51388 14.66653 14.66793 14.67290 14.67633 14.67733 14.68584 14.69401 14.70979 14.84088 14.89439 15.03225 15.04059 15.04990 15.05670 15.05912 15.06264 15.06760 15.08294 49.98939 50.01813 50.02160 50.02908 50.04982 50.06385 50.07715 50.07891 50.11601 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 -0.738316 0.430607 0.319711 0.623111 0.392325 0.447294 -0.702528 0.394583 -0.840515 0.559349 0.334097 0.611450 -0.799208 0.396203 -0.851982 0.526473 -0.744007 0.309513 -0.756306 0.329752 0.456219 -0.736799 0.310912 0.435239 -0.826323 0.383635 0.431202 0.304311 1.00000 7.5773 0.0230 3.1547 8.2077 -36.4091 -44.1903 -42.7864 5.0726 10.7594 -11.0402 4.7195 -3.0617 -1.6578 5.0726 10.7594 -11.0402 65.8261 2.2472 60.6229 50.9670 -9.8246 -27.8976 5.8461 20.7083 7.4967 2.1899 -759.3757 -738.0971 -524.3237 10.6479 107.0900 37.1281 -109.9525 39.8569 -65.2247 -262.2902 -277.5192 -145.2776 15.8618 19.2476 12.1133 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF16 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.799353 RMSD=9.112e-09 Dipole=-3.0196744,-0.486418,1.0356402 Quadrupole=4.600768,-10.908332,6.307564,6.5787516,-4.0567633,2.3198651 PG=C01 [X(H19O9)] 0 -2.186436495 -1.1986602733 -0.7043087761 0 -2.4205785898 -0.3167946151 -0.3381973341 0 -3.019522762 -1.6334197088 -0.9245856597 0 2.0689178757 1.1122788583 0.5577607054 0 1.1590909532 -1.4769736937 -1.4002238678 0 -1.1065006803 -1.848407577 0.5636757857 0 -2.3609297013 1.3071090326 0.4162107091 0 -1.8221372938 1.1436011058 1.2171307729 0 1.280021383 1.7419203189 0.76642753 0 0.6751654963 1.2770077967 1.4311613357 0 -3.150935172 1.7787795691 0.7073378719 0 0.7150348706 1.8546890876 -0.0922501965 0 1.691000904 -1.8986404009 -0.6954213233 0 1.0445906386 -2.0288704064 0.0281343232 0 3.180298159 0.1215099371 0.2713759926 0 2.6973229919 -0.6504307609 -0.1278025326 0 -0.378183116 -1.9750258947 1.2131020695 0 -0.6006659379 -2.7672300507 1.7181305749 0 -0.4393252163 0.5232179346 2.2869998418 0 -0.3785463354 0.5914487778 3.248229634 0 -0.3983390048 -0.4365848082 2.0583800765 0 -0.1091847655 -0.5610785424 -2.3933105164 0 -0.2528925683 -0.7203525478 -3.3344299199 0 -0.9214464289 -0.8717859622 -1.9350139975 0 -0.2403208392 1.9664259513 -1.2658390873 0 -1.0948166492 1.8657956638 -0.7964132482 0 -0.1445688975 1.1293452932 -1.772572002 0 3.7727865458 0.4516637745 -0.4162196962