Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization basicity/ CONF37 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.336,.3906,.0786;-2.1706,.0128,.516;-.9793,-.2888,-.6252;3.483,.5508,.7675;-.8808,-1.0311,-2.4572;2.3622,-.135,-1.1777;.451,.7207,1.8186;1.2957,.7851,1.3181;-3.4598,-.5503,1.1808;-4.168,.0897,1.0476;.5258,-.0903,2.3337;-3.3173,-.557,2.1344;-.4589,-1.2325,-1.6152;.5061,-1.0306,-1.7539;2.6989,.856,.2971;2.8948,1.7678,.0537;2.1121,-.6701,-1.9547;2.1492,-.0547,-2.6943;-.6102,.5163,.8069; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187994/Gau-27903.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187994/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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/ CONF37 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 2 3 4 5 6 6 7 7 7 8 9 9 13 14 15 17 2 3 19 9 13 15 13 15 17 8 11 19 15 10 12 14 17 16 18 1.0152 1.0413 1.0359 1.556 1.4633 0.9639 0.963 1.8084 0.976 0.984 0.9636 1.4804 1.7368 0.9638 0.9642 0.9956 1.6581 0.9639 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 2 2 10 3 3 5 4 4 4 6 6 8 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 6 8 16 8 16 16 14 18 18 109.2721 108.559 108.325 105.0892 106.0653 107.7446 108.0295 107.6189 104.469 107.5059 107.9464 105.0976 112.0839 110.9383 104.9167 107.8537 110.5088 110.5613 105.7231 104.5592 105.6253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 15 7 13 1 1 1 15 7 13 1 2 3 6 8 14 19 2 3 6 8 14 19 9 13 17 15 17 7 9 13 17 15 17 7 11 4 1 3 7 6 11 4 1 3 7 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.4862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.2307 175.8474 174.4574 178.6931 178.7793 179.4081 180.3985 180.3456 179.4956 180.2892 178.7367 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 2 2 3 3 3 3 19 19 2 2 19 19 11 11 11 19 19 19 3 3 5 5 4 4 8 8 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 13 13 13 13 15 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 6 16 4 6 16 6 18 6 18 14 18 14 18 14 18 161.2575 49.1662 42.3022 -69.7891 -123.068 124.7401 118.7217 6.5298 89.493 -157.7268 -152.3282 -39.5481 -38.263 84.5917 -155.4538 -151.1582 -28.3035 91.651 17.7407 -92.5834 132.1052 21.7811 129.6177 -119.9164 7.5329 117.9988 -112.792 -2.3261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 216 A 210 A 320 216 293.1380792831 19 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= 210 RedAO= T EigKep= 4.11D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 63 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00029 0.00091 0.00206 0.00398 0.00634 0.00851 0.00971 0.01136 0.01412 0.01629 0.01785 0.02046 0.02219 0.02478 0.02706 0.02889 0.03103 0.03119 0.03798 0.04450 0.05147 0.05439 0.05814 0.06488 0.06616 0.07242 0.07634 0.08090 0.08116 0.09337 0.10492 0.11132 0.11454 0.12252 0.12888 0.14539 0.14875 0.36535 0.41250 0.43325 0.49141 0.50967 0.51792 0.54560 0.54665 0.54724 0.54772 0.55060 0.55307 0.56775 -6.79564169e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.91090 1.95063 1.93740 3.00965 2.85031 1.82711 1.82543 3.40918 1.85283 1.85963 1.82564 2.90244 3.34870 1.82687 1.82691 1.87342 3.23559 1.82725 1.82430 1.90734 1.89960 1.90527 1.84291 1.92028 1.92428 1.94505 1.93006 1.83447 1.92459 1.90108 1.84786 1.97112 1.97542 1.83688 1.76622 1.96323 1.95560 1.88018 1.83824 1.94255 3.14665 3.13740 3.05363 3.07287 3.07890 3.16221 3.15363 3.14459 3.18503 3.10949 3.08669 3.09860 2.39454 0.35786 0.29717 -1.73951 -2.01885 2.22743 2.18735 0.15045 2.23241 -2.03131 -1.97467 0.04480 -0.58750 1.52889 -2.67292 -2.65979 -0.54340 1.53798 -0.51732 -2.53373 1.55617 -0.46024 2.76483 -1.43576 0.66198 2.74457 -1.41666 0.66594 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00004 0.00011 0.00015 -0.00001 0.00001 0.00010 0.00003 -0.00000 0.00007 0.00022 0.00004 -0.00000 -0.00002 0.00012 -0.00049 -0.00004 0.00000 -0.00028 -0.00002 -0.00079 -0.00049 -0.00198 -0.00097 -0.00051 0.00025 -0.00017 -0.00030 -0.00171 -0.00000 -0.00142 -0.00356 0.00022 -0.00639 0.00514 0.00616 -0.00020 0.00006 -0.00230 -0.00059 -0.00129 -0.00121 0.00271 -0.00012 -0.00174 0.00022 -0.00040 0.00091 0.00666 0.00066 0.00076 0.01777 0.02068 0.01915 0.02205 0.00745 0.00782 0.00873 0.00910 -0.00136 -0.00265 -0.00231 -0.00360 -0.01357 -0.02200 -0.01606 -0.00964 -0.01807 -0.01212 -0.00874 -0.00747 -0.01018 -0.00891 0.00315 0.00071 0.01210 0.00967 0.00663 0.00419 -0.00001 0.00001 0.00003 -0.00013 -0.00018 0.00001 -0.00001 -0.00014 -0.00003 -0.00000 -0.00007 -0.00023 -0.00004 0.00000 0.00002 -0.00011 0.00051 0.00004 -0.00000 0.00031 0.00002 0.00084 0.00050 0.00205 0.00109 0.00053 -0.00025 0.00018 0.00031 0.00171 -0.00002 0.00152 0.00367 -0.00024 0.00662 -0.00539 -0.00639 0.00019 -0.00006 0.00233 0.00062 0.00133 0.00125 -0.00285 0.00017 0.00176 -0.00021 0.00041 -0.00094 -0.00698 -0.00067 -0.00083 -0.01862 -0.02168 -0.02010 -0.02315 -0.00760 -0.00801 -0.00896 -0.00937 0.00154 0.00282 0.00255 0.00383 0.01425 0.02314 0.01687 0.01003 0.01893 0.01265 0.00906 0.00778 0.01051 0.00923 -0.00332 -0.00086 -0.01265 -0.01019 -0.00693 -0.00447 0.00000 0.00000 -0.00000 -0.00002 -0.00004 -0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00006 0.00001 0.00010 0.00012 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00013 0.00011 -0.00001 0.00026 -0.00027 -0.00023 0.00000 -0.00000 0.00003 0.00003 0.00006 0.00005 -0.00011 0.00007 0.00005 0.00001 0.00001 -0.00003 -0.00033 -0.00001 -0.00006 -0.00085 -0.00101 -0.00094 -0.00110 -0.00015 -0.00019 -0.00024 -0.00028 0.00018 0.00017 0.00024 0.00023 0.00069 0.00112 0.00081 0.00041 0.00084 0.00054 0.00032 0.00031 0.00033 0.00032 -0.00017 -0.00015 -0.00053 -0.00051 -0.00030 -0.00028 1.91090 1.95063 1.93739 3.00963 2.85027 1.82711 1.82544 3.40914 1.85283 1.85963 1.82564 2.90243 3.34870 1.82687 1.82690 1.87342 3.23560 1.82725 1.82430 1.90736 1.89960 1.90533 1.84291 1.92038 1.92440 1.94507 1.93006 1.83449 1.92460 1.90110 1.84784 1.97125 1.97553 1.83687 1.76648 1.96297 1.95536 1.88019 1.83823 1.94258 3.14668 3.13746 3.05368 3.07276 3.07897 3.16226 3.15363 3.14460 3.18500 3.10916 3.08669 3.09854 2.39369 0.35685 0.29623 -1.74061 -2.01900 2.22725 2.18711 0.15017 2.23259 -2.03114 -1.97443 0.04503 -0.58681 1.53001 -2.67211 -2.65937 -0.54255 1.53852 -0.51700 -2.53342 1.55649 -0.45992 2.76466 -1.43591 0.66145 2.74407 -1.41696 0.66566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002630 0.000496 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.185654e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 6 7 7 7 8 9 9 13 14 15 17 2 3 19 9 13 15 13 15 17 8 11 19 15 10 12 14 17 16 18 1.0112 1.0322 1.0252 1.5926 1.5083 0.9669 0.966 1.8041 0.9805 0.9841 0.9661 1.5359 1.7721 0.9667 0.9668 0.9914 1.7122 0.9669 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 2 2 10 3 3 5 4 4 4 6 6 8 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 6 8 16 8 16 16 14 18 18 109.2823 108.839 109.1637 105.5907 110.0239 110.2532 111.4433 110.5841 105.1076 110.271 108.924 105.8748 112.9367 113.1831 105.2456 101.197 112.485 112.0474 107.7265 105.3233 111.3001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 1 15 7 13 1 1 1 15 7 13 2 3 6 8 14 19 2 3 6 8 14 9 13 17 15 17 7 9 13 17 15 17 11 4 1 3 7 6 11 4 1 3 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.2898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7598 174.9603 176.0625 176.4079 181.1815 180.6894 180.1719 182.4885 178.1605 176.8546 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 2 2 3 3 3 3 19 19 2 2 19 19 11 11 11 19 19 19 3 3 5 5 4 4 8 8 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 13 13 13 13 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 6 16 4 6 16 6 18 6 18 14 18 14 18 14 137.1972 20.504 17.0268 -99.6664 -115.6718 127.6226 125.3257 8.6201 127.9074 -116.3855 -113.1403 2.5667 -33.6612 87.599 -153.147 -152.3945 -31.1343 88.1197 -29.6405 -145.1722 89.1617 -26.37 158.4129 -82.2631 37.9286 157.2526 -81.1684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3(BJ) -0.0136816647 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.336,.3906,.0786;-2.1706,.0128,.516;-.9793,-.2889,-.6252;3.4829,.5508,.7675;-.8808,-1.0311,-2.4572;2.3622,-.135,-1.1776;.451,.7207,1.8186;1.2957,.7851,1.3181;-3.4598,-.5502,1.1808;-4.168,.0897,1.0476;.5258,-.0903,2.3337;-3.3173,-.557,2.1344;-.4589,-1.2325,-1.6152;.5061,-1.0306,-1.7539;2.6989,.856,.2971;2.8948,1.7678,.0537;2.1121,-.6701,-1.9547;2.1492,-.0547,-2.6943;-.6102,.5163,.8069; 0.000000 1.015172 0.000000 1.041293 1.677100 0.000000 4.870566 5.684644 4.749338 0.000000 2.942548 3.404847 1.979043 5.651874 0.000000 3.940973 4.841148 3.390346 2.347338 3.599673 0.000000 2.515950 3.011748 3.006226 3.213493 4.808863 3.655522 0.000000 2.935621 3.640753 3.178900 2.267567 4.721057 2.865751 0.984037 0.000000 2.571077 1.555954 3.079436 7.041622 4.485179 6.295255 4.161263 4.941325 0.000000 3.008265 2.068351 3.620718 7.669917 4.934078 6.902597 4.725182 5.514412 0.963759 0.000000 2.963606 3.253484 3.325660 3.407175 5.080966 3.962840 0.963612 1.546146 4.174374 4.870083 0.000000 3.008287 2.063698 3.626821 7.024186 5.219527 6.588227 3.991522 4.873163 0.964190 1.524090 3.876463 0.000000 2.504564 3.003811 1.463340 4.939216 0.963033 3.058545 4.053932 3.969074 4.157935 4.753559 4.227102 4.763026 0.000000 2.961641 3.661432 2.007616 4.209500 1.555061 2.139906 3.979101 3.654744 4.956979 5.563363 4.194439 5.473751 0.995640 0.000000 4.067550 4.946826 3.961131 0.963865 4.895090 1.808401 2.717845 1.736769 6.378712 6.950170 3.125015 6.447272 4.241540 3.546005 0.000000 4.449372 5.380686 4.438392 1.528537 5.328621 2.328259 3.191173 2.263037 6.857414 7.327109 3.776639 6.951555 4.799450 4.099318 0.963889 0.000000 4.141089 4.991202 3.386643 3.283334 3.056213 0.976043 4.351056 3.673538 6.394635 7.002178 4.609024 6.797936 2.653601 1.658131 2.782767 3.254189 0.000000 4.475964 5.382529 3.758125 3.758953 3.192330 1.533672 4.883876 4.187242 6.835422 7.343720 5.283748 7.311077 3.058431 2.129889 3.174930 3.380741 0.962819 0.000000 1.035881 1.665242 1.683928 4.093460 3.622443 3.632897 1.480351 1.991485 3.065539 3.591355 1.997373 3.200435 2.991339 3.193271 3.365339 3.797147 4.055225 4.494347 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.2787,.0368,.6385;-2.2351,.0432,.2984;-.7739,.8655,.2605;3.0794,-1.7947,-.5344;-.1655,2.7462,.3576;2.5738,.4523,-.0809;-.1061,-2.0318,-.1838;.8552,-1.8409,-.0954;-3.7076,.0528,-.2044;-4.2861,.0402,.5663;-.2601,-2.1107,-1.1317;-3.8718,-.7902,-.6427;-.0454,2.0209,-.2645;.9272,1.8105,-.233;2.5085,-1.3459,.0994;2.8415,-1.6109,.9643;2.5383,1.4234,-.1717;2.8533,1.7573,.6747;-.8098,-.8178,.2881; 2.1372705 0.9399287 0.6764932 -19.16521 -19.15290 -19.15255 -19.14100 -19.13651 -19.13182 -1.07394 -1.04597 -1.04035 -1.03338 -1.02292 -1.01347 -0.57371 -0.57007 -0.55410 -0.55266 -0.54826 -0.54442 -0.53943 -0.44981 -0.43891 -0.42363 -0.40977 -0.40122 -0.38651 -0.35305 -0.34737 -0.34063 -0.33661 -0.32921 0.00463 0.02754 0.04530 0.06473 0.08192 0.09599 0.11188 0.11667 0.12319 0.12438 0.13110 0.13903 0.15158 0.15676 0.16732 0.17483 0.17957 0.19297 0.19774 0.20412 0.21276 0.22512 0.23583 0.24840 0.25129 0.25357 0.25824 0.27926 0.27954 0.28956 0.30675 0.31665 0.33549 0.35059 0.37339 0.43284 0.44115 0.47012 0.48385 0.49649 0.49677 0.50042 0.52269 0.54612 0.56535 0.59144 0.59698 0.63646 0.64734 0.65368 0.87778 0.90567 0.92106 0.93363 0.94117 0.95846 0.96106 0.98246 1.00359 1.01033 1.02068 1.02435 1.05155 1.05889 1.07623 1.08481 1.10889 1.13358 1.15841 1.16740 1.22102 1.23079 1.26569 1.27520 1.28202 1.29438 1.31427 1.33133 1.36395 1.38422 1.41108 1.42030 1.43330 1.46384 1.47409 1.50687 1.58316 1.58960 1.59550 1.60607 1.62437 1.64648 1.66275 1.67390 1.71835 1.74453 1.83035 1.86758 1.91576 1.96490 1.96850 1.99250 2.00837 2.01960 2.04264 2.08045 2.12596 2.23506 2.26773 2.27507 2.35125 2.39514 2.41495 2.55717 2.56418 2.57835 2.58928 2.61827 2.64555 2.65403 2.70915 2.73552 2.76456 2.77419 2.81529 2.82577 3.08462 3.09382 3.10262 3.11057 3.12587 3.12990 3.13870 3.14810 3.18193 3.21641 3.27907 3.28540 3.29525 3.29890 3.30139 3.30944 3.32481 3.48245 3.63693 3.65777 3.67301 3.69856 3.74917 3.85408 3.86102 3.88699 3.89818 3.90602 3.91845 3.92787 4.94586 4.96030 4.96418 4.99937 5.03679 5.12416 5.33650 5.34623 5.39312 5.41422 5.43250 5.58359 5.59454 5.64683 5.66115 5.67240 5.78253 5.82291 49.83821 49.86671 49.87919 49.90065 49.91382 49.93170 1-A. 0.4525 -3.9042 2.2819 4.5447 6.1867 -27.2050 -35.3595 -3.8804 4.2410 12.6819 24.9793 -8.4124 -16.5669 -3.8804 4.2410 12.6819 -50.0647 13.4253 -0.4359 19.9466 -63.8801 35.5756 5.5731 -11.9855 9.2713 0.2001 -511.4750 -465.8762 -60.2370 -6.9583 -18.6378 -38.1440 65.9501 12.5250 14.5398 -194.7589 -163.4739 -80.0317 54.1343 23.2585 -6.1875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.513,.5609,.0941;-2.1978,-.0232,.555;-1.1664,.0786,-.7501;3.5451,.5843,.7671;-.7266,-.041,-2.7526;2.2962,-.4446,-.9448;.4318,1.0315,1.6917;1.2899,.9531,1.2162;-3.2739,-.9569,1.2669;-4.1509,-.55,1.2655;.4664,.3751,2.3997;-3.0539,-1.0783,2.2004;-.6538,-.6214,-1.9839;.3144,-.8028,-1.8718;2.7673,.826,.2461;2.9961,1.6641,-.1784;1.959,-1.1457,-1.5416;2.4978,-1.0819,-2.3401;-.7295,.7215,.7355; 0.000000 1.011202 0.000000 1.032226 1.666549 0.000000 5.102758 5.778858 4.975584 0.000000 3.014091 3.620071 2.053711 5.570194 0.000000 4.074364 4.756341 3.507342 2.355631 3.545202 0.000000 2.560480 3.052799 3.069998 3.278318 4.716359 3.550446 0.000000 3.044506 3.681623 3.265685 2.328943 4.561375 2.763399 0.984073 0.000000 2.603795 1.592639 3.095507 7.008840 4.846064 6.014977 4.226866 4.947575 0.000000 3.092660 2.144020 3.655808 7.795063 5.303806 6.816237 4.866598 5.644751 0.966737 0.000000 3.044399 3.264947 3.560282 3.491041 5.304987 3.899424 0.966088 1.553304 4.128847 4.843706 0.000000 3.081894 2.133958 3.688792 6.954580 5.570064 6.238433 4.106181 4.895309 0.966757 1.535049 3.813809 0.000000 2.540538 3.031107 1.508320 5.162619 0.965977 3.132645 4.173800 4.061749 4.188718 4.774250 4.632918 4.845448 0.000000 3.010606 3.578794 2.056146 4.396066 1.561993 2.217032 4.009564 3.683828 4.769786 5.463052 4.433515 5.291934 0.991369 0.000000 4.291229 5.046686 4.126199 0.966863 4.685255 1.804060 2.754339 1.772054 6.380979 7.126974 3.183592 6.429063 4.332669 3.627032 0.000000 4.650061 5.510095 4.490769 1.536707 4.836556 2.350292 3.236136 2.315495 6.947712 7.620080 3.834969 7.055649 4.669576 4.018034 0.966937 0.000000 4.200371 4.789010 3.448759 3.292162 3.146399 0.980474 4.186442 3.529623 5.941951 6.750218 4.480413 6.255964 2.701394 1.712199 2.781480 3.290697 0.000000 4.970957 5.616966 4.159452 3.677978 3.413239 1.547110 4.998940 4.271714 6.807214 7.582055 5.358589 7.172021 3.204881 2.250430 3.225050 3.530097 0.965377 0.000000 1.025226 1.656245 1.676714 4.276922 3.570516 3.652112 1.535906 2.088655 3.094054 3.688269 2.078374 3.284550 3.033869 3.195469 3.532438 3.950126 3.987429 4.809004 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4077,-.0755,.7918;-2.2465,-.0719,.2271;-.8937,.8075,.6444;3.2522,-1.6794,-.5315;.0609,2.5108,1.281;2.4214,.5238,-.4651;.0651,-2.0638,.1331;1.008,-1.787,.0816;-3.5628,-.0486,-.6691;-4.3614,-.058,-.1244;-.1597,-2.3852,-.7498;-3.6187,-.8466,-1.2119;-.1364,2.0944,.4319;.7417,1.8867,.0212;2.6737,-1.1826,.063;3.0914,-1.2426,.933;2.1918,1.4285,-.7655;2.9313,1.9843,-.4894;-.8166,-.8614,.5017; 1.9510491 0.9402062 0.6972023 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 3.52D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 1.78021505e-01 -1.53601123e+00 8.97778114e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000445848 0.000112015 0.000714602 0.002081085 0.000733065 -0.001295540 -0.000881348 0.001449121 0.001480683 0.002696130 -0.001390901 0.001486161 -0.002102082 -0.000217912 -0.003062852 0.001135419 0.002174854 0.003595699 0.000164135 0.001918638 0.001513988 0.001606513 0.000390650 -0.001030925 -0.000164891 -0.001655208 -0.000690533 -0.003232774 0.001953581 -0.001279284 0.000047196 -0.002208727 0.002322699 0.000569244 -0.001055723 0.003493773 0.001130697 -0.001876321 0.000367120 -0.000272615 -0.000625521 0.000013923 -0.001754987 -0.001414410 -0.000524179 0.000463243 0.003159030 -0.001092915 0.000408866 -0.002658598 -0.000922916 0.000623266 0.001248775 -0.002986617 -0.002071249 -0.000036410 -0.002102887 0.003595699 0.001671340 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.317519479723 -459.317630639610 -0.000111159887 -459.317631451600 -0.000000811990 -459.317631606239 -0.000000154639 -459.317631654567 -0.000000048329 -459.317631654829 -0.000000000262 -459.317631655074 -0.000000000245 -459.317631655 7 4.576766661666e+02 -1.655994688987e+03 4.487382024780e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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) PT12993.600S Tue Jul 18 19:32:31 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.751615 0.529681 0.522895 0.329372 0.330172 0.430193 -0.730722 0.451755 -0.633861 0.336215 0.327182 0.334238 -0.754506 0.469538 -0.632237 0.324344 -0.727762 0.315991 0.529126 1.00000 -19.17644 -19.15212 -19.15141 -19.14000 -19.13740 -19.13022 -1.08098 -1.04240 -1.03738 -1.02941 -1.02187 -1.01167 -0.57933 -0.57748 -0.55238 -0.55121 -0.54693 -0.54502 -0.53781 -0.44686 -0.43559 -0.42159 -0.40728 -0.40000 -0.39088 -0.35164 -0.34599 -0.34019 -0.33743 -0.32859 0.00370 0.02778 0.04467 0.06426 0.07678 0.09915 0.10882 0.11465 0.12083 0.12562 0.12997 0.13559 0.15204 0.15782 0.16051 0.17421 0.18104 0.19110 0.19675 0.20270 0.21246 0.21886 0.22865 0.23661 0.25219 0.25436 0.26268 0.26857 0.28938 0.29003 0.29866 0.30653 0.31716 0.32955 0.38521 0.40837 0.43408 0.47606 0.48079 0.49708 0.50290 0.50704 0.51472 0.54095 0.55140 0.57478 0.59364 0.62860 0.65268 0.65620 0.88536 0.91383 0.93055 0.93853 0.94727 0.95617 0.96698 0.98173 1.00283 1.01066 1.01330 1.02608 1.04264 1.05518 1.06759 1.09601 1.10131 1.12456 1.15857 1.18469 1.22742 1.25364 1.26617 1.27692 1.27922 1.28246 1.30726 1.32206 1.32382 1.36673 1.38560 1.40588 1.43797 1.44462 1.46102 1.46964 1.55507 1.57170 1.58090 1.59478 1.61774 1.62983 1.66139 1.68392 1.72968 1.74992 1.78447 1.86094 1.90624 1.96347 1.96620 2.00330 2.01701 2.02583 2.06192 2.08151 2.11022 2.23440 2.25214 2.25329 2.31780 2.35498 2.37358 2.54313 2.54775 2.56340 2.57569 2.57737 2.60814 2.61262 2.68508 2.71563 2.73081 2.76671 2.80073 2.80941 3.08736 3.09409 3.09813 3.11448 3.12234 3.12665 3.13874 3.15987 3.17132 3.20974 3.26338 3.27556 3.28568 3.28805 3.29626 3.29845 3.32366 3.51068 3.65346 3.66428 3.67026 3.70757 3.72209 3.83826 3.84391 3.87283 3.88035 3.89764 3.90353 3.91668 4.94236 4.95929 4.96165 4.98887 5.02391 5.09578 5.33470 5.34862 5.38012 5.40736 5.41915 5.58187 5.58834 5.63628 5.65075 5.67130 5.73854 5.77306 49.83124 49.86169 49.86854 49.89106 49.90338 49.92065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.727304 0.522298 0.537838 0.328702 0.334544 0.434835 -0.737920 0.449579 -0.643816 0.339351 0.328203 0.335219 -0.760061 0.465321 -0.635949 0.325589 -0.755816 0.328275 0.531113 1.00000 8.10925467e-01 -1.52503310e+00 4.02541395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0612 -3.8762 1.0232 4.5078 15.4490 -28.7966 -36.7273 2.9927 6.1199 13.7661 32.1406 -12.1049 -20.0357 2.9927 6.1199 13.7661 -20.1395 0.5298 4.8979 27.8792 -45.1778 2.9041 1.8698 -5.4274 0.1941 -7.5624 -247.2911 -494.9112 -111.8129 31.4698 29.9103 22.2419 75.5452 26.8155 28.8951 -162.3708 -187.0441 -80.5720 39.0530 7.9456 -6.3907 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.3176317 7.406E-9 6.349E-6 19.0483576,-20.9501559,1.9017983,6.1318298,-9.6566316,-5.8153527 C01 [X(H13O6)] 0.9958822 1.1321296 0.9337381 0.000002593 0.000000862 0.000007808 0.000003224 -0.000001613 0.000008678 -0.000001497 -0.000002149 0.000000902 0.000000877 0.000003457 -0.000011328 -0.000009460 0.000002778 0.000002438 -0.000002584 0.000008489 -0.000006209 0.000004434 -0.000001792 -0.000003596 0.000006011 -0.000000701 -0.000002804 0.000006338 -0.000003267 0.000014908 0.000006358 -0.000003916 0.000015233 0.000010468 0.000000667 -0.000001280 0.000007982 -0.000004362 0.000010694 -0.000014354 -0.000003451 0.000003219 -0.000003303 0.000001998 0.000000248 0.000000722 0.000000891 -0.000009626 -0.000002377 0.000001542 -0.000012887 -0.000005650 -0.000001883 -0.000009548 -0.000007200 0.000003525 -0.000010067 -0.000002580 -0.000001076 0.000003219 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.513,.5609,.0941;-2.1978,-.0232,.555;-1.1664,.0786,-.7502;3.5451,.5843,.7671;-.7266,-.041,-2.7526;2.2962,-.4446,-.9448;.4318,1.0315,1.6917;1.2899,.9531,1.2162;-3.2739,-.9569,1.2669;-4.1509,-.55,1.2655;.4664,.3751,2.3997;-3.0539,-1.0783,2.2004;-.6538,-.6214,-1.9839;.3144,-.8028,-1.8718;2.7673,.826,.2461;2.9961,1.6641,-.1784;1.959,-1.1457,-1.5416;2.4978,-1.0819,-2.3401;-.7295,.7215,.7355; Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization basicity/ CONF37 water EM64L-G16RevC.01 51 C1[X(H13O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.513,.5609,.0941;-2.1978,-.0232,.555;-1.1664,.0786,-.7501;3.5451,.5843,.7671;-.7266,-.041,-2.7526;2.2962,-.4446,-.9448;.4318,1.0315,1.6917;1.2899,.9531,1.2162;-3.2739,-.9569,1.2669;-4.1509,-.55,1.2655;.4664,.3751,2.3997;-3.0539,-1.0783,2.2004;-.6538,-.6214,-1.9839;.3144,-.8028,-1.8718;2.7673,.826,.2461;2.9961,1.6641,-.1784;1.959,-1.1457,-1.5416;2.4978,-1.0819,-2.3401;-.7295,.7215,.7355; Optimization basicity/ CONF37 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/water/CONF37/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 6 7 7 7 8 9 9 13 14 15 17 2 3 19 9 13 15 13 15 17 8 11 19 15 10 12 14 17 16 18 1.0112 1.0322 1.0252 1.5926 1.5083 0.9669 0.966 1.8041 0.9805 0.9841 0.9661 1.5359 1.7721 0.9667 0.9668 0.9914 1.7122 0.9669 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 2 2 10 3 3 5 4 4 4 6 6 8 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 6 8 16 8 16 16 14 18 18 109.2823 108.839 109.1637 105.5907 110.0239 110.2532 111.4433 110.5841 105.1076 110.271 108.924 105.8748 112.9367 113.1831 105.2456 101.197 112.485 112.0474 107.7265 105.3233 111.3001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 15 7 13 1 1 1 15 7 13 1 2 3 6 8 14 19 2 3 6 8 14 19 9 13 17 15 17 7 9 13 17 15 17 7 11 4 1 3 7 6 11 4 1 3 7 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.2898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7598 174.9603 176.0625 176.4079 181.1815 180.6894 180.1719 182.4885 178.1605 176.8546 177.5368 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 2 2 3 3 3 3 19 19 2 2 19 19 11 11 11 19 19 19 3 3 5 5 4 4 8 8 16 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 13 13 13 13 15 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 6 16 4 6 16 6 18 6 18 14 18 14 18 14 18 137.1972 20.504 17.0268 -99.6664 -115.6718 127.6226 125.3257 8.6201 127.9074 -116.3855 -113.1403 2.5667 -33.6612 87.599 -153.147 -152.3945 -31.1343 88.1197 -29.6405 -145.1722 89.1617 -26.37 158.4129 -82.2631 37.9286 157.2526 -81.1684 38.1556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00036 0.00063 0.00169 0.00213 0.00410 0.00453 0.00565 0.00644 0.00735 0.00916 0.00926 0.00961 0.01084 0.01214 0.01387 0.01488 0.01507 0.01761 0.01802 0.01852 0.02048 0.02071 0.02392 0.02567 0.02624 0.02910 0.02973 0.03368 0.03479 0.03682 0.05300 0.06174 0.06704 0.07010 0.07281 0.07765 0.08572 0.33698 0.34987 0.39113 0.43083 0.45474 0.46557 0.52077 0.52122 0.52348 0.52355 0.52356 0.52424 0.52581 Angle between quadratic step and forces= 76.23 degrees. 1 2 0.00042035 0.00000014 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.91090 1.95063 1.93740 3.00965 2.85031 1.82711 1.82543 3.40918 1.85283 1.85963 1.82564 2.90244 3.34870 1.82687 1.82691 1.87342 3.23559 1.82725 1.82430 1.90734 1.89960 1.90527 1.84291 1.92028 1.92428 1.94505 1.93006 1.83447 1.92459 1.90108 1.84786 1.97112 1.97542 1.83688 1.76622 1.96323 1.95560 1.88018 1.83824 1.94255 3.14665 3.13740 3.05363 3.07287 3.07890 3.16221 3.15363 3.14459 3.18503 3.10949 3.08669 3.09860 2.39454 0.35786 0.29717 -1.73951 -2.01885 2.22743 2.18735 0.15045 2.23241 -2.03131 -1.97467 0.04480 -0.58750 1.52889 -2.67292 -2.65979 -0.54340 1.53798 -0.51732 -2.53373 1.55617 -0.46024 2.76483 -1.43576 0.66198 2.74457 -1.41666 0.66594 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00004 -0.00011 -0.00000 0.00001 -0.00015 0.00002 0.00000 -0.00000 0.00004 -0.00010 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00002 0.00016 0.00019 -0.00007 0.00014 0.00000 -0.00014 -0.00011 -0.00003 0.00034 -0.00005 0.00001 0.00007 -0.00040 0.00002 0.00008 -0.00001 0.00002 0.00007 0.00005 0.00011 -0.00007 0.00009 0.00002 -0.00003 0.00002 -0.00006 -0.00025 0.00001 -0.00007 -0.00072 -0.00098 -0.00075 -0.00101 0.00004 -0.00001 -0.00002 -0.00007 0.00035 0.00018 0.00036 0.00019 0.00064 0.00110 0.00066 0.00024 0.00071 0.00027 0.00027 0.00023 0.00004 -0.00000 -0.00029 -0.00024 -0.00044 -0.00040 -0.00036 -0.00031 -0.00001 0.00004 -0.00003 0.00004 -0.00011 -0.00000 0.00001 -0.00015 0.00002 0.00000 -0.00000 0.00004 -0.00010 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00002 0.00016 0.00019 -0.00007 0.00014 0.00000 -0.00014 -0.00011 -0.00003 0.00034 -0.00005 0.00001 0.00007 -0.00040 0.00002 0.00008 -0.00001 0.00002 0.00007 0.00005 0.00011 -0.00007 0.00009 0.00002 -0.00003 0.00002 -0.00006 -0.00025 0.00001 -0.00007 -0.00072 -0.00098 -0.00075 -0.00101 0.00004 -0.00001 -0.00002 -0.00007 0.00035 0.00018 0.00036 0.00019 0.00064 0.00110 0.00066 0.00024 0.00071 0.00027 0.00027 0.00023 0.00004 -0.00000 -0.00029 -0.00024 -0.00044 -0.00040 -0.00036 -0.00031 1.91089 1.95066 1.93737 3.00969 2.85020 1.82710 1.82544 3.40903 1.85284 1.85963 1.82564 2.90248 3.34860 1.82687 1.82690 1.87343 3.23559 1.82725 1.82430 1.90733 1.89958 1.90531 1.84293 1.92044 1.92448 1.94499 1.93020 1.83448 1.92445 1.90098 1.84783 1.97145 1.97537 1.83689 1.76630 1.96284 1.95562 1.88026 1.83823 1.94258 3.14672 3.13745 3.05375 3.07280 3.07899 3.16224 3.15360 3.14461 3.18496 3.10924 3.08670 3.09853 2.39383 0.35689 0.29643 -1.74052 -2.01882 2.22742 2.18733 0.15038 2.23276 -2.03113 -1.97431 0.04499 -0.58686 1.52999 -2.67226 -2.65954 -0.54269 1.53825 -0.51705 -2.53350 1.55621 -0.46025 2.76454 -1.43600 0.66153 2.74418 -1.41701 0.66563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002273 0.000420 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.769842e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 6 7 7 7 8 9 9 13 14 15 17 2 3 19 9 13 15 13 15 17 8 11 19 15 10 12 14 17 16 18 1.0112 1.0322 1.0252 1.5926 1.5083 0.9669 0.966 1.8041 0.9805 0.9841 0.9661 1.5359 1.7721 0.9667 0.9668 0.9914 1.7122 0.9669 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 2 2 10 3 3 5 4 4 4 6 6 8 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 6 8 16 8 16 16 14 18 18 109.2823 108.839 109.1637 105.5907 110.0239 110.2532 111.4433 110.5841 105.1076 110.271 108.924 105.8748 112.9367 113.1831 105.2456 101.197 112.485 112.0474 107.7265 105.3233 111.3001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 1 15 7 13 1 1 1 15 7 13 2 3 6 8 14 19 2 3 6 8 14 9 13 17 15 17 7 9 13 17 15 17 11 4 1 3 7 6 11 4 1 3 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.2898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7598 174.9603 176.0625 176.4079 181.1815 180.6894 180.1719 182.4885 178.1605 176.8546 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 2 2 3 3 3 3 19 19 2 2 19 19 11 11 11 19 19 19 3 3 5 5 4 4 8 8 16 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 13 13 13 13 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 6 16 4 6 16 6 18 6 18 14 18 14 18 14 137.1972 20.504 17.0268 -99.6664 -115.6718 127.6226 125.3257 8.6201 127.9074 -116.3855 -113.1403 2.5667 -33.6612 87.599 -153.147 -152.3945 -31.1343 88.1197 -29.6405 -145.1722 89.1617 -26.37 158.4129 -82.2631 37.9286 157.2526 -81.1684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 290.2658209073 19 19 19 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) -0.0132967007 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.011202 0.000000 1.032226 1.666549 0.000000 5.102758 5.778858 4.975584 0.000000 3.014091 3.620071 2.053711 5.570194 0.000000 4.074364 4.756341 3.507342 2.355631 3.545202 0.000000 2.560480 3.052799 3.069998 3.278318 4.716359 3.550446 0.000000 3.044506 3.681623 3.265685 2.328943 4.561375 2.763399 0.984073 0.000000 2.603795 1.592639 3.095507 7.008840 4.846064 6.014977 4.226866 4.947575 0.000000 3.092660 2.144020 3.655808 7.795063 5.303806 6.816237 4.866598 5.644751 0.966737 0.000000 3.044399 3.264947 3.560282 3.491041 5.304987 3.899424 0.966088 1.553304 4.128847 4.843706 0.000000 3.081894 2.133958 3.688792 6.954580 5.570064 6.238433 4.106181 4.895309 0.966757 1.535049 3.813809 0.000000 2.540538 3.031107 1.508320 5.162619 0.965977 3.132645 4.173800 4.061749 4.188718 4.774250 4.632918 4.845448 0.000000 3.010606 3.578794 2.056146 4.396066 1.561993 2.217032 4.009564 3.683828 4.769786 5.463052 4.433515 5.291934 0.991369 0.000000 4.291229 5.046686 4.126199 0.966863 4.685255 1.804060 2.754339 1.772054 6.380979 7.126974 3.183592 6.429063 4.332669 3.627032 0.000000 4.650061 5.510095 4.490769 1.536707 4.836556 2.350292 3.236136 2.315495 6.947712 7.620080 3.834969 7.055649 4.669576 4.018034 0.966937 0.000000 4.200371 4.789010 3.448759 3.292162 3.146399 0.980474 4.186442 3.529623 5.941951 6.750218 4.480413 6.255964 2.701394 1.712199 2.781480 3.290697 0.000000 4.970957 5.616966 4.159452 3.677978 3.413239 1.547110 4.998940 4.271714 6.807214 7.582055 5.358589 7.172021 3.204881 2.250430 3.225050 3.530097 0.965377 0.000000 1.025226 1.656245 1.676714 4.276922 3.570516 3.652112 1.535906 2.088655 3.094054 3.688269 2.078374 3.284550 3.033869 3.195469 3.532438 3.950126 3.987429 4.809004 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4077,-.0755,.7918;-2.2465,-.0719,.2271;-.8937,.8075,.6444;3.2522,-1.6794,-.5315;.0609,2.5108,1.281;2.4214,.5238,-.4651;.0651,-2.0638,.1331;1.008,-1.787,.0816;-3.5628,-.0486,-.6691;-4.3614,-.058,-.1244;-.1597,-2.3852,-.7498;-3.6187,-.8466,-1.2119;-.1364,2.0944,.4319;.7417,1.8867,.0212;2.6737,-1.1826,.063;3.0914,-1.2426,.933;2.1918,1.4285,-.7655;2.9313,1.9843,-.4894;-.8166,-.8614,.5017; 1.9510491 0.9402062 0.6972023 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= 210 RedAO= T EigKep= 3.52D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.317631655075 -459.317631655 1 4.576766467275e+02 -1.655994683009e+03 4.487382159392e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5789 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805415. 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= 22155 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.36D+01 1.26D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.41D-01 1.60D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 7.61D-03 1.37D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 2.32D-05 6.64D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.71D-08 1.92D-05. 27 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 2.43D-11 5.77D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.52D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 315 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.543 -0.064 62.150 -0.092 1.532 55.884 59.951 0.123 57.551 -0.045 2.495 53.763 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1289.400S Tue Jul 18 19:35:13 2023 -19.17644 -19.15212 -19.15141 -19.14000 -19.13740 -19.13022 -1.08098 -1.04240 -1.03738 -1.02941 -1.02187 -1.01167 -0.57933 -0.57748 -0.55238 -0.55121 -0.54693 -0.54502 -0.53781 -0.44686 -0.43559 -0.42159 -0.40728 -0.40000 -0.39088 -0.35164 -0.34599 -0.34019 -0.33743 -0.32859 0.00370 0.02778 0.04467 0.06426 0.07678 0.09915 0.10882 0.11465 0.12083 0.12562 0.12997 0.13559 0.15204 0.15782 0.16051 0.17421 0.18104 0.19110 0.19675 0.20270 0.21246 0.21886 0.22865 0.23661 0.25219 0.25436 0.26268 0.26857 0.28938 0.29003 0.29866 0.30653 0.31716 0.32955 0.38521 0.40837 0.43408 0.47606 0.48079 0.49708 0.50290 0.50704 0.51472 0.54095 0.55140 0.57478 0.59364 0.62860 0.65268 0.65620 0.88536 0.91383 0.93055 0.93853 0.94727 0.95617 0.96698 0.98173 1.00283 1.01066 1.01330 1.02608 1.04264 1.05518 1.06759 1.09601 1.10131 1.12456 1.15857 1.18469 1.22742 1.25364 1.26617 1.27692 1.27922 1.28246 1.30726 1.32206 1.32382 1.36673 1.38560 1.40588 1.43797 1.44462 1.46102 1.46964 1.55507 1.57170 1.58090 1.59478 1.61774 1.62983 1.66139 1.68392 1.72968 1.74992 1.78447 1.86094 1.90624 1.96347 1.96620 2.00330 2.01701 2.02583 2.06192 2.08151 2.11022 2.23440 2.25214 2.25329 2.31780 2.35498 2.37358 2.54313 2.54775 2.56340 2.57569 2.57737 2.60814 2.61262 2.68508 2.71563 2.73081 2.76671 2.80073 2.80941 3.08736 3.09409 3.09813 3.11448 3.12234 3.12665 3.13874 3.15987 3.17132 3.20974 3.26338 3.27556 3.28568 3.28805 3.29626 3.29845 3.32366 3.51068 3.65346 3.66428 3.67026 3.70757 3.72209 3.83826 3.84391 3.87283 3.88035 3.89764 3.90353 3.91668 4.94237 4.95929 4.96165 4.98887 5.02391 5.09578 5.33470 5.34862 5.38012 5.40736 5.41915 5.58187 5.58834 5.63628 5.65075 5.67130 5.73854 5.77306 49.83124 49.86169 49.86854 49.89106 49.90338 49.92065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.727302 0.522298 0.537838 0.328702 0.334544 0.434835 -0.737919 0.449579 -0.643816 0.339351 0.328203 0.335218 -0.760061 0.465321 -0.635949 0.325589 -0.755816 0.328274 0.531113 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.863946 0.039862 0.030753 0.039804 0.018341 0.007294 1.00000 8.10925069e-01 -1.52503319e+00 4.02542370e-01 6.45433370e+01 -6.44411164e-02 6.21500473e+01 -9.24361024e-02 1.53176571e+00 5.58844366e+01 -7.7032 -0.0008 0.0002 0.0008 7.2515 15.8306 23.1548 30.6811 59.1402 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3859 27.7555 58.9824 69.3049 81.1392 101.0421 114.0730 194.1530 211.5309 236.4446 255.5455 264.9686 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AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.513,.5609,.0941;-2.1978,-.0232,.555;-1.1664,.0786,-.7502;3.5451,.5843,.7671;-.7266,-.041,-2.7526;2.2962,-.4446,-.9448;.4318,1.0315,1.6917;1.2899,.9531,1.2162;-3.2739,-.9569,1.2669;-4.1509,-.55,1.2655;.4664,.3751,2.3997;-3.0539,-1.0783,2.2004;-.6538,-.6214,-1.9839;.3144,-.8028,-1.8718;2.7673,.826,.2461;2.9961,1.6641,-.1784;1.959,-1.1457,-1.5416;2.4978,-1.0819,-2.3401;-.7295,.7215,.7355; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.513,.5609,.0941;-2.1978,-.0232,.555;-1.1664,.0786,-.7501;3.5451,.5843,.7671;-.7266,-.041,-2.7526;2.2962,-.4446,-.9448;.4318,1.0315,1.6917;1.2899,.9531,1.2162;-3.2739,-.9569,1.2669;-4.1509,-.55,1.2655;.4664,.3751,2.3997;-3.0539,-1.0783,2.2004;-.6538,-.6214,-1.9839;.3144,-.8028,-1.8718;2.7673,.826,.2461;2.9961,1.6641,-.1784;1.959,-1.1457,-1.5416;2.4978,-1.0819,-2.3401;-.7295,.7215,.7355; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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/ CONF37 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 290.2658209073 19 19 19 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) -0.0132967007 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.011202 0.000000 1.032226 1.666549 0.000000 5.102758 5.778858 4.975584 0.000000 3.014091 3.620071 2.053711 5.570194 0.000000 4.074364 4.756341 3.507342 2.355631 3.545202 0.000000 2.560480 3.052799 3.069998 3.278318 4.716359 3.550446 0.000000 3.044506 3.681623 3.265685 2.328943 4.561375 2.763399 0.984073 0.000000 2.603795 1.592639 3.095507 7.008840 4.846064 6.014977 4.226866 4.947575 0.000000 3.092660 2.144020 3.655808 7.795063 5.303806 6.816237 4.866598 5.644751 0.966737 0.000000 3.044399 3.264947 3.560282 3.491041 5.304987 3.899424 0.966088 1.553304 4.128847 4.843706 0.000000 3.081894 2.133958 3.688792 6.954580 5.570064 6.238433 4.106181 4.895309 0.966757 1.535049 3.813809 0.000000 2.540538 3.031107 1.508320 5.162619 0.965977 3.132645 4.173800 4.061749 4.188718 4.774250 4.632918 4.845448 0.000000 3.010606 3.578794 2.056146 4.396066 1.561993 2.217032 4.009564 3.683828 4.769786 5.463052 4.433515 5.291934 0.991369 0.000000 4.291229 5.046686 4.126199 0.966863 4.685255 1.804060 2.754339 1.772054 6.380979 7.126974 3.183592 6.429063 4.332669 3.627032 0.000000 4.650061 5.510095 4.490769 1.536707 4.836556 2.350292 3.236136 2.315495 6.947712 7.620080 3.834969 7.055649 4.669576 4.018034 0.966937 0.000000 4.200371 4.789010 3.448759 3.292162 3.146399 0.980474 4.186442 3.529623 5.941951 6.750218 4.480413 6.255964 2.701394 1.712199 2.781480 3.290697 0.000000 4.970957 5.616966 4.159452 3.677978 3.413239 1.547110 4.998940 4.271714 6.807214 7.582055 5.358589 7.172021 3.204881 2.250430 3.225050 3.530097 0.965377 0.000000 1.025226 1.656245 1.676714 4.276922 3.570516 3.652112 1.535906 2.088655 3.094054 3.688269 2.078374 3.284550 3.033869 3.195469 3.532438 3.950126 3.987429 4.809004 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4077,-.0755,.7918;-2.2465,-.0719,.2271;-.8937,.8075,.6444;3.2522,-1.6794,-.5315;.0609,2.5108,1.281;2.4214,.5238,-.4651;.0651,-2.0638,.1331;1.008,-1.787,.0816;-3.5628,-.0486,-.6691;-4.3614,-.058,-.1244;-.1597,-2.3852,-.7498;-3.6187,-.8466,-1.2119;-.1364,2.0944,.4319;.7417,1.8867,.0212;2.6737,-1.1826,.063;3.0914,-1.2426,.933;2.1918,1.4285,-.7655;2.9313,1.9843,-.4894;-.8166,-.8614,.5017; 1.9510491 0.9402062 0.6972023 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= 210 RedAO= T EigKep= 3.52D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.317631655076 -459.317631655 1 4.576766736298e+02 -1.655994689729e+03 4.487381957572e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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. PT43.300S Tue Jul 18 19:35:19 2023 -19.17644 -19.15212 -19.15141 -19.14000 -19.13740 -19.13022 -1.08098 -1.04240 -1.03738 -1.02941 -1.02187 -1.01167 -0.57933 -0.57748 -0.55238 -0.55121 -0.54693 -0.54502 -0.53781 -0.44686 -0.43559 -0.42159 -0.40728 -0.40000 -0.39088 -0.35164 -0.34599 -0.34019 -0.33743 -0.32859 0.00370 0.02778 0.04467 0.06426 0.07678 0.09915 0.10882 0.11465 0.12083 0.12562 0.12997 0.13559 0.15204 0.15782 0.16051 0.17421 0.18104 0.19110 0.19675 0.20270 0.21246 0.21886 0.22865 0.23661 0.25219 0.25436 0.26268 0.26857 0.28938 0.29003 0.29866 0.30653 0.31716 0.32955 0.38521 0.40837 0.43408 0.47606 0.48079 0.49708 0.50290 0.50704 0.51472 0.54095 0.55140 0.57478 0.59364 0.62860 0.65268 0.65620 0.88536 0.91383 0.93055 0.93853 0.94727 0.95617 0.96698 0.98173 1.00283 1.01066 1.01330 1.02608 1.04264 1.05518 1.06759 1.09601 1.10131 1.12456 1.15857 1.18469 1.22742 1.25364 1.26617 1.27692 1.27922 1.28246 1.30726 1.32206 1.32382 1.36673 1.38560 1.40588 1.43797 1.44462 1.46102 1.46964 1.55507 1.57170 1.58090 1.59478 1.61774 1.62983 1.66139 1.68392 1.72968 1.74992 1.78447 1.86094 1.90624 1.96347 1.96620 2.00330 2.01701 2.02583 2.06192 2.08151 2.11022 2.23440 2.25214 2.25329 2.31780 2.35498 2.37358 2.54313 2.54775 2.56340 2.57569 2.57737 2.60814 2.61262 2.68508 2.71563 2.73081 2.76671 2.80073 2.80941 3.08736 3.09409 3.09813 3.11448 3.12234 3.12665 3.13874 3.15987 3.17132 3.20974 3.26338 3.27556 3.28568 3.28805 3.29626 3.29845 3.32366 3.51068 3.65346 3.66428 3.67026 3.70757 3.72209 3.83826 3.84391 3.87283 3.88035 3.89764 3.90353 3.91668 4.94236 4.95929 4.96165 4.98887 5.02391 5.09578 5.33470 5.34862 5.38012 5.40736 5.41915 5.58187 5.58833 5.63627 5.65075 5.67130 5.73854 5.77306 49.83124 49.86169 49.86854 49.89106 49.90338 49.92065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.727304 0.522298 0.537838 0.328702 0.334544 0.434835 -0.737920 0.449579 -0.643816 0.339351 0.328203 0.335219 -0.760061 0.465321 -0.635949 0.325589 -0.755816 0.328275 0.531113 1.00000 2.0612 -3.8762 1.0232 4.5078 15.4490 -28.7965 -36.7273 2.9927 6.1199 13.7661 32.1406 -12.1049 -20.0357 2.9927 6.1199 13.7661 -20.1395 0.5298 4.8979 27.8792 -45.1778 2.9041 1.8698 -5.4274 0.1941 -7.5624 -247.2909 -494.9112 -111.8129 31.4698 29.9103 22.2419 75.5452 26.8155 28.8951 -162.3708 -187.0441 -80.5720 39.0530 7.9456 -6.3907 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-176 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF37 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3176317 RMSD=7.099e-09 Dipole=0.9958824,1.1321291,0.9337383 Quadrupole=19.0483587,-20.9501578,1.901799,6.131832,-9.6566314,-5.8153529 PG=C01 [X(H13O6)] 0 -1.513017846 0.5609062407 0.0941206896 0 -2.1978047909 -0.023241453 0.5549549304 0 -1.1664428306 0.0786372328 -0.7501504131 0 3.5451161671 0.5842666376 0.7670806664 0 -0.726615465 -0.0409682069 -2.7526428426 0 2.2961824159 -0.4446005908 -0.944817396 0 0.4318369816 1.0314903041 1.6916643469 0 1.2898559999 0.9531395245 1.2162021598 0 -3.2738967805 -0.9568567828 1.2669151718 0 -4.1508541565 -0.5500088731 1.2655444224 0 0.4664401919 0.375101214 2.3996765638 0 -3.0539359897 -1.0783074102 2.2004490084 0 -0.6538117806 -0.6213872046 -1.9839263524 0 0.3143539718 -0.8027630416 -1.8718058208 0 2.7673189373 0.8259871628 0.2460941276 0 2.9960552935 1.6641092796 -0.1784029192 0 1.959030902 -1.1457019625 -1.5415705003 0 2.4977545388 -1.0818574648 -2.3401027605 0 -0.7294880247 0.7214670482 0.7355180103 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.513,.5609,.0941;-2.1978,-.0232,.555;-1.1664,.0786,-.7501;3.5451,.5843,.7671;-.7266,-.041,-2.7526;2.2962,-.4446,-.9448;.4318,1.0315,1.6917;1.2899,.9531,1.2162;-3.2739,-.9569,1.2669;-4.1509,-.55,1.2655;.4664,.3751,2.3997;-3.0539,-1.0783,2.2004;-.6538,-.6214,-1.9839;.3144,-.8028,-1.8718;2.7673,.826,.2461;2.9961,1.6641,-.1784;1.959,-1.1457,-1.5416;2.4978,-1.0819,-2.3401;-.7295,.7215,.7355; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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/ CONF37 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 290.2658209073 19 19 19 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) -0.0132967007 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.011202 0.000000 1.032226 1.666549 0.000000 5.102758 5.778858 4.975584 0.000000 3.014091 3.620071 2.053711 5.570194 0.000000 4.074364 4.756341 3.507342 2.355631 3.545202 0.000000 2.560480 3.052799 3.069998 3.278318 4.716359 3.550446 0.000000 3.044506 3.681623 3.265685 2.328943 4.561375 2.763399 0.984073 0.000000 2.603795 1.592639 3.095507 7.008840 4.846064 6.014977 4.226866 4.947575 0.000000 3.092660 2.144020 3.655808 7.795063 5.303806 6.816237 4.866598 5.644751 0.966737 0.000000 3.044399 3.264947 3.560282 3.491041 5.304987 3.899424 0.966088 1.553304 4.128847 4.843706 0.000000 3.081894 2.133958 3.688792 6.954580 5.570064 6.238433 4.106181 4.895309 0.966757 1.535049 3.813809 0.000000 2.540538 3.031107 1.508320 5.162619 0.965977 3.132645 4.173800 4.061749 4.188718 4.774250 4.632918 4.845448 0.000000 3.010606 3.578794 2.056146 4.396066 1.561993 2.217032 4.009564 3.683828 4.769786 5.463052 4.433515 5.291934 0.991369 0.000000 4.291229 5.046686 4.126199 0.966863 4.685255 1.804060 2.754339 1.772054 6.380979 7.126974 3.183592 6.429063 4.332669 3.627032 0.000000 4.650061 5.510095 4.490769 1.536707 4.836556 2.350292 3.236136 2.315495 6.947712 7.620080 3.834969 7.055649 4.669576 4.018034 0.966937 0.000000 4.200371 4.789010 3.448759 3.292162 3.146399 0.980474 4.186442 3.529623 5.941951 6.750218 4.480413 6.255964 2.701394 1.712199 2.781480 3.290697 0.000000 4.970957 5.616966 4.159452 3.677978 3.413239 1.547110 4.998940 4.271714 6.807214 7.582055 5.358589 7.172021 3.204881 2.250430 3.225050 3.530097 0.965377 0.000000 1.025226 1.656245 1.676714 4.276922 3.570516 3.652112 1.535906 2.088655 3.094054 3.688269 2.078374 3.284550 3.033869 3.195469 3.532438 3.950126 3.987429 4.809004 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4077,-.0755,.7918;-2.2465,-.0719,.2271;-.8937,.8075,.6444;3.2522,-1.6794,-.5315;.0609,2.5108,1.281;2.4214,.5238,-.4651;.0651,-2.0638,.1331;1.008,-1.787,.0816;-3.5628,-.0486,-.6691;-4.3614,-.058,-.1244;-.1597,-2.3852,-.7498;-3.6187,-.8466,-1.2119;-.1364,2.0944,.4319;.7417,1.8867,.0212;2.6737,-1.1826,.063;3.0914,-1.2426,.933;2.1918,1.4285,-.7655;2.9313,1.9843,-.4894;-.8166,-.8614,.5017; 1.9510491 0.9402062 0.6972023 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= 210 RedAO= T EigKep= 3.52D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.317631655076 -459.317631655 1 4.576766736298e+02 -1.655994689729e+03 4.487381957572e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479774 LenY= 1415432677 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. PT254.200S Tue Jul 18 19:35:55 2023 -19.17644 -19.15212 -19.15141 -19.14000 -19.13740 -19.13022 -1.08098 -1.04240 -1.03738 -1.02941 -1.02187 -1.01167 -0.57933 -0.57748 -0.55238 -0.55121 -0.54693 -0.54502 -0.53781 -0.44686 -0.43559 -0.42159 -0.40728 -0.40000 -0.39088 -0.35164 -0.34599 -0.34019 -0.33743 -0.32859 0.00370 0.02778 0.04467 0.06426 0.07678 0.09915 0.10882 0.11465 0.12083 0.12562 0.12997 0.13559 0.15204 0.15782 0.16051 0.17421 0.18104 0.19110 0.19675 0.20270 0.21246 0.21886 0.22865 0.23661 0.25219 0.25436 0.26268 0.26857 0.28938 0.29003 0.29866 0.30653 0.31716 0.32955 0.38521 0.40837 0.43408 0.47606 0.48079 0.49708 0.50290 0.50704 0.51472 0.54095 0.55140 0.57478 0.59364 0.62860 0.65268 0.65620 0.88536 0.91383 0.93055 0.93853 0.94727 0.95617 0.96698 0.98173 1.00283 1.01066 1.01330 1.02608 1.04264 1.05518 1.06759 1.09601 1.10131 1.12456 1.15857 1.18469 1.22742 1.25364 1.26617 1.27692 1.27922 1.28246 1.30726 1.32206 1.32382 1.36673 1.38560 1.40588 1.43797 1.44462 1.46102 1.46964 1.55507 1.57170 1.58090 1.59478 1.61774 1.62983 1.66139 1.68392 1.72968 1.74992 1.78447 1.86094 1.90624 1.96347 1.96620 2.00330 2.01701 2.02583 2.06192 2.08151 2.11022 2.23440 2.25214 2.25329 2.31780 2.35498 2.37358 2.54313 2.54775 2.56340 2.57569 2.57737 2.60814 2.61262 2.68508 2.71563 2.73081 2.76671 2.80073 2.80941 3.08736 3.09409 3.09813 3.11448 3.12234 3.12665 3.13874 3.15987 3.17132 3.20974 3.26338 3.27556 3.28568 3.28805 3.29626 3.29845 3.32366 3.51068 3.65346 3.66428 3.67026 3.70757 3.72209 3.83826 3.84391 3.87283 3.88035 3.89764 3.90353 3.91668 4.94236 4.95929 4.96165 4.98887 5.02391 5.09578 5.33470 5.34862 5.38012 5.40736 5.41915 5.58187 5.58833 5.63627 5.65075 5.67130 5.73854 5.77306 49.83124 49.86169 49.86854 49.89106 49.90338 49.92065 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.727304 0.522298 0.537838 0.328702 0.334544 0.434835 -0.737920 0.449579 -0.643816 0.339351 0.328203 0.335219 -0.760061 0.465321 -0.635949 0.325589 -0.755816 0.328275 0.531113 1.00000 2.0612 -3.8762 1.0232 4.5078 15.4490 -28.7965 -36.7273 2.9927 6.1199 13.7661 32.1406 -12.1049 -20.0357 2.9927 6.1199 13.7661 -20.1395 0.5298 4.8979 27.8792 -45.1778 2.9041 1.8698 -5.4274 0.1941 -7.5624 -247.2909 -494.9112 -111.8129 31.4698 29.9103 22.2419 75.5452 26.8155 28.8951 -162.3708 -187.0441 -80.5720 39.0530 7.9456 -6.3907 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-176 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/CONF37 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3176317 RMSD=7.099e-09 Dipole=0.9958824,1.1321291,0.9337383 Quadrupole=19.0483587,-20.9501578,1.901799,6.131832,-9.6566314,-5.8153529 PG=C01 [X(H13O6)] 0 -1.513017846 0.5609062407 0.0941206896 0 -2.1978047909 -0.023241453 0.5549549304 0 -1.1664428306 0.0786372328 -0.7501504131 0 3.5451161671 0.5842666376 0.7670806664 0 -0.726615465 -0.0409682069 -2.7526428426 0 2.2961824159 -0.4446005908 -0.944817396 0 0.4318369816 1.0314903041 1.6916643469 0 1.2898559999 0.9531395245 1.2162021598 0 -3.2738967805 -0.9568567828 1.2669151718 0 -4.1508541565 -0.5500088731 1.2655444224 0 0.4664401919 0.375101214 2.3996765638 0 -3.0539359897 -1.0783074102 2.2004490084 0 -0.6538117806 -0.6213872046 -1.9839263524 0 0.3143539718 -0.8027630416 -1.8718058208 0 2.7673189373 0.8259871628 0.2460941276 0 2.9960552935 1.6641092796 -0.1784029192 0 1.959030902 -1.1457019625 -1.5415705003 0 2.4977545388 -1.0818574648 -2.3401027605 0 -0.7294880247 0.7214670482 0.7355180103 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.513,.5609,.0941;-2.1978,-.0232,.555;-1.1664,.0786,-.7501;3.5451,.5843,.7671;-.7266,-.041,-2.7526;2.2962,-.4446,-.9448;.4318,1.0315,1.6917;1.2899,.9531,1.2162;-3.2739,-.9569,1.2669;-4.1509,-.55,1.2655;.4664,.3751,2.3997;-3.0539,-1.0783,2.2004;-.6538,-.6214,-1.9839;.3144,-.8028,-1.8718;2.7673,.826,.2461;2.9961,1.6641,-.1784;1.959,-1.1457,-1.5416;2.4978,-1.0819,-2.3401;-.7295,.7215,.7355; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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/ CONF37 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 387 A 351 A 351 491 387 30 30 290.2658209073 19 19 19 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) -0.0132967007 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.011202 0.000000 1.032226 1.666549 0.000000 5.102758 5.778858 4.975584 0.000000 3.014091 3.620071 2.053711 5.570194 0.000000 4.074364 4.756341 3.507342 2.355631 3.545202 0.000000 2.560480 3.052799 3.069998 3.278318 4.716359 3.550446 0.000000 3.044506 3.681623 3.265685 2.328943 4.561375 2.763399 0.984073 0.000000 2.603795 1.592639 3.095507 7.008840 4.846064 6.014977 4.226866 4.947575 0.000000 3.092660 2.144020 3.655808 7.795063 5.303806 6.816237 4.866598 5.644751 0.966737 0.000000 3.044399 3.264947 3.560282 3.491041 5.304987 3.899424 0.966088 1.553304 4.128847 4.843706 0.000000 3.081894 2.133958 3.688792 6.954580 5.570064 6.238433 4.106181 4.895309 0.966757 1.535049 3.813809 0.000000 2.540538 3.031107 1.508320 5.162619 0.965977 3.132645 4.173800 4.061749 4.188718 4.774250 4.632918 4.845448 0.000000 3.010606 3.578794 2.056146 4.396066 1.561993 2.217032 4.009564 3.683828 4.769786 5.463052 4.433515 5.291934 0.991369 0.000000 4.291229 5.046686 4.126199 0.966863 4.685255 1.804060 2.754339 1.772054 6.380979 7.126974 3.183592 6.429063 4.332669 3.627032 0.000000 4.650061 5.510095 4.490769 1.536707 4.836556 2.350292 3.236136 2.315495 6.947712 7.620080 3.834969 7.055649 4.669576 4.018034 0.966937 0.000000 4.200371 4.789010 3.448759 3.292162 3.146399 0.980474 4.186442 3.529623 5.941951 6.750218 4.480413 6.255964 2.701394 1.712199 2.781480 3.290697 0.000000 4.970957 5.616966 4.159452 3.677978 3.413239 1.547110 4.998940 4.271714 6.807214 7.582055 5.358589 7.172021 3.204881 2.250430 3.225050 3.530097 0.965377 0.000000 1.025226 1.656245 1.676714 4.276922 3.570516 3.652112 1.535906 2.088655 3.094054 3.688269 2.078374 3.284550 3.033869 3.195469 3.532438 3.950126 3.987429 4.809004 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4077,-.0755,.7918;-2.2465,-.0719,.2271;-.8937,.8075,.6444;3.2522,-1.6794,-.5315;.0609,2.5108,1.281;2.4214,.5238,-.4651;.0651,-2.0638,.1331;1.008,-1.787,.0816;-3.5628,-.0486,-.6691;-4.3614,-.058,-.1244;-.1597,-2.3852,-.7498;-3.6187,-.8466,-1.2119;-.1364,2.0944,.4319;.7417,1.8867,.0212;2.6737,-1.1826,.063;3.0914,-1.2426,.933;2.1918,1.4285,-.7655;2.9313,1.9843,-.4894;-.8166,-.8614,.5017; 1.9510491 0.9402062 0.6972023 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= 351 RedAO= T EigKep= 2.56D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 387 387 387 387 387 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.322716961402 -459.334208158450 -0.011491197048 -459.334251795190 -0.000043636740 -459.334260639861 -0.000008844671 -459.334265241891 -0.000004602030 -459.334265277680 -0.000000035789 -459.334265298769 -0.000000021089 -459.334265298823 -0.000000000054 -459.334265298861 -0.000000000038 -459.334265299 9 4.576395011206e+02 -1.656048122935e+03 4.488121678284e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415270982 LenY= 1415120772 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. PT436.500S Tue Jul 18 19:36:50 2023 -19.17605 -19.15179 -19.15110 -19.13988 -19.13722 -19.13009 -1.08015 -1.04159 -1.03636 -1.02850 -1.02092 -1.01068 -0.57837 -0.57657 -0.55143 -0.55009 -0.54596 -0.54398 -0.53685 -0.44682 -0.43561 -0.42168 -0.40751 -0.40020 -0.39127 -0.35201 -0.34631 -0.34048 -0.33762 -0.32893 0.00269 0.02675 0.04306 0.06288 0.07504 0.09763 0.10679 0.11300 0.11964 0.12462 0.12912 0.13445 0.15066 0.15664 0.15936 0.17195 0.17927 0.18877 0.19357 0.20102 0.21039 0.21652 0.22579 0.23451 0.24791 0.25081 0.26014 0.26620 0.28447 0.28631 0.29290 0.30190 0.30920 0.32501 0.37037 0.39631 0.41938 0.45704 0.46581 0.47803 0.48273 0.48615 0.49341 0.50142 0.52069 0.53091 0.54158 0.56142 0.57039 0.57613 0.59490 0.62409 0.62833 0.63596 0.64448 0.66461 0.67490 0.69247 0.69796 0.71133 0.74545 0.75804 0.77369 0.78358 0.79461 0.81851 0.83099 0.83409 0.84046 0.84834 0.86650 0.87090 0.88798 0.89965 0.91544 0.92265 0.94222 0.95085 0.95469 0.97676 0.99052 0.99341 1.00262 1.01883 1.02657 1.03247 1.04599 1.06229 1.07531 1.09395 1.09705 1.11372 1.11776 1.13399 1.13983 1.15591 1.17864 1.18213 1.19658 1.21350 1.22468 1.23352 1.24029 1.25417 1.25875 1.29179 1.30206 1.31938 1.32346 1.35618 1.37037 1.38505 1.41506 1.45675 1.47087 1.49115 1.50446 1.51733 1.54176 1.55288 1.55870 1.57412 1.57779 1.60485 1.62401 1.64892 1.66071 1.66870 1.70389 1.72403 1.74350 1.79811 1.82211 1.92525 1.94289 1.96093 1.97891 2.16743 2.19385 2.22565 2.25218 2.28737 2.29894 2.65305 2.67725 2.69127 2.70848 2.72947 2.74749 2.76616 2.78387 2.81677 2.84778 2.89337 2.91516 2.93868 3.06418 3.08660 3.10204 3.12272 3.13857 3.15239 3.16862 3.19313 3.20227 3.23433 3.24255 3.26529 3.28009 3.30304 3.32930 3.33242 3.34773 3.36298 3.37746 3.39640 3.42401 3.43504 3.45565 3.46637 3.48972 3.49455 3.50820 3.53448 3.56719 3.58117 3.65495 3.69293 3.79244 3.81088 3.84060 3.89743 3.96740 3.98676 3.99403 4.00548 4.01391 4.01628 4.02810 4.04315 4.07591 4.14630 4.16670 4.20483 4.21136 4.21637 4.24019 4.31445 4.32485 4.33641 4.35534 4.44210 4.55271 4.55624 4.62603 4.63140 4.64243 4.67772 4.74800 4.75105 4.80204 4.83414 4.85341 4.89200 4.90121 5.03833 5.07063 5.08163 5.10255 5.11828 5.12490 5.13956 5.15280 5.16345 5.17754 5.19159 5.20927 5.21463 5.25023 5.26506 5.28015 5.29344 5.31346 5.34970 5.39024 5.40019 5.42726 5.43344 5.44668 5.45486 5.47914 5.48602 5.54381 5.54985 5.56507 5.56926 5.57257 5.58011 5.58822 5.60798 5.61597 5.65525 5.66628 5.69403 5.70798 5.71837 5.72495 5.76331 5.80564 5.85723 5.90994 5.91430 6.71972 6.76573 6.91786 6.94346 6.95598 6.97407 6.97554 6.98938 6.99534 7.00443 7.01524 7.05604 7.10411 14.37012 14.37432 14.38066 14.38561 14.39106 14.39421 14.40148 14.40406 14.40821 14.41095 14.41554 14.42175 14.42482 14.43299 14.44266 14.44988 14.45960 14.49119 14.64049 14.64543 14.65806 14.66510 14.66610 14.84416 14.87905 15.03490 15.04500 15.05130 15.05287 15.06329 49.94166 49.97384 49.98211 50.00993 50.02562 50.04012 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.880617 0.600487 0.649411 0.294690 0.304190 0.497782 -0.803726 0.514084 -0.625775 0.309902 0.300521 0.307154 -0.822588 0.528354 -0.599808 0.292707 -0.799819 0.301389 0.631662 1.00000 1.8662 -3.7493 0.9870 4.3028 14.6915 -28.4248 -36.3024 2.6775 5.8988 13.2405 31.3701 -11.7463 -19.6238 2.6775 5.8988 13.2405 -20.7666 0.7206 4.8552 26.9329 -43.6315 2.7748 1.7626 -5.2913 0.1202 -7.4387 -264.2412 -491.7341 -110.3343 27.6829 28.5195 22.0070 73.1527 26.0292 27.9521 -163.1996 -185.8225 -79.6428 37.8036 7.4605 -6.1768 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-176 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF37water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3342653 RMSD=5.369e-09 Dipole=0.9155067,1.089141,0.9172469 Quadrupole=18.6707049,-20.3531193,1.6824144,6.0476207,-9.3000785,-5.5445131 PG=C01 [X(H13O6)] 0 -1.513017846 0.5609062407 0.0941206896 0 -2.1978047909 -0.023241453 0.5549549304 0 -1.1664428306 0.0786372328 -0.7501504131 0 3.5451161671 0.5842666376 0.7670806664 0 -0.726615465 -0.0409682069 -2.7526428426 0 2.2961824159 -0.4446005908 -0.944817396 0 0.4318369816 1.0314903041 1.6916643469 0 1.2898559999 0.9531395245 1.2162021598 0 -3.2738967805 -0.9568567828 1.2669151718 0 -4.1508541565 -0.5500088731 1.2655444224 0 0.4664401919 0.375101214 2.3996765638 0 -3.0539359897 -1.0783074102 2.2004490084 0 -0.6538117806 -0.6213872046 -1.9839263524 0 0.3143539718 -0.8027630416 -1.8718058208 0 2.7673189373 0.8259871628 0.2460941276 0 2.9960552935 1.6641092796 -0.1784029192 0 1.959030902 -1.1457019625 -1.5415705003 0 2.4977545388 -1.0818574648 -2.3401027605 0 -0.7294880247 0.7214670482 0.7355180103