Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization basicity/ CONF6 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:-.5379,.9478,-1.1014;-.7756,1.8915,-.8145;.4581,.784,-.8858;2.1474,-1.2267,2.0661;.393,-2.3398,1.0396;-.3345,3.8885,-.5678;1.903,.5765,-.584;2.3314,.2611,-1.3875;-1.9808,-.6694,.1378;-1.4383,-1.4477,.4377;1.9738,-.1681,.0535;-2.6142,-1.0294,-.4932;-.5035,-2.7165,.9414;-.7803,-2.9235,1.8398;1.99,-1.5172,1.1604;2.7214,-2.1124,.9604;-1.1171,3.3533,-.3879;-1.785,3.6938,-.9944;-1.1297,.2685,-.5736; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187990/Gau-2802.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187990/" 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/ CONF6 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 5 6 7 7 9 9 9 10 11 13 15 17 2 3 19 17 7 15 13 15 17 8 11 10 12 19 13 15 14 16 18 1.0146 1.0321 1.0442 1.5607 1.4906 0.9642 0.9773 1.8005 0.965 0.9637 0.9828 0.995 0.9639 1.4526 1.6545 1.7451 0.9626 0.964 0.9643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 10 10 12 5 5 10 4 4 4 5 5 11 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 19 19 8 11 11 12 19 19 10 14 14 5 11 16 11 16 16 6 18 18 108.3372 109.2326 109.763 107.9214 107.8563 105.1194 105.2721 109.464 107.7881 104.6713 104.6452 106.6593 110.2103 111.3731 104.8976 107.6031 112.1507 110.6547 106.9194 108.0814 104.3992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 7 1 1 1 13 9 7 1 2 3 5 10 11 19 2 3 5 10 11 19 17 7 15 13 15 9 17 7 15 13 15 9 4 5 1 3 9 4 4 5 1 3 9 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.0315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.1781 175.2231 178.7214 176.33 181.431 178.6959 180.254 179.1975 179.286 179.0318 180.1667 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 19 19 2 2 3 3 3 3 19 19 3 3 3 8 8 8 12 12 19 19 10 10 10 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 15 15 13 13 13 13 15 15 15 15 15 15 8 11 8 11 10 12 10 12 6 18 6 18 4 5 16 4 5 16 5 14 5 14 4 11 16 4 11 16 -127.4093 119.2841 113.3349 0.0283 -137.8495 108.1828 -18.823 -132.7907 35.4838 147.1972 155.1366 -93.15 -103.3515 17.0388 139.4706 142.5316 -97.0781 25.3537 143.0748 -106.5395 27.4154 137.801 94.8117 -26.0094 -147.6578 -16.5116 -137.3326 101.0189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 320 216 292.9889456259 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= 4.12D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 62 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00077 0.00088 0.00283 0.00323 0.00551 0.00804 0.00987 0.01416 0.01514 0.01817 0.02015 0.02151 0.02351 0.02608 0.02750 0.03001 0.03281 0.03599 0.04221 0.04448 0.04542 0.05205 0.05842 0.06498 0.07760 0.07998 0.08180 0.08512 0.09249 0.10092 0.10456 0.10718 0.11259 0.12010 0.12944 0.13491 0.14533 0.37858 0.40152 0.44371 0.46662 0.49596 0.51187 0.54447 0.54567 0.54707 0.54778 0.54960 0.55802 0.57412 -1.76682667e-08 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 1.91084 1.94077 1.94896 3.00989 2.88016 1.82736 1.85254 3.41901 1.82730 1.82564 1.86003 1.87310 1.82532 2.85380 3.23300 3.34340 1.82409 1.82737 1.82721 1.90711 1.90521 1.90874 1.93279 1.93995 1.84635 1.84863 1.91830 1.92921 1.91084 1.83884 1.93502 1.97075 1.96224 1.83449 1.82638 1.92932 1.94347 1.93007 1.93212 1.83421 3.15323 3.16599 3.06969 3.10826 3.08824 3.14786 3.16394 3.14868 3.19611 3.12484 3.16783 3.14217 -2.31801 1.91278 1.87794 -0.17445 -2.08912 2.15939 -0.00166 -2.03634 0.39820 2.42661 2.48618 -1.76859 -1.87079 0.26243 2.34657 2.31574 -1.83422 0.24992 2.30057 -1.96731 0.21667 2.23197 1.85872 -0.27748 -2.35616 -0.23123 -2.36743 1.83708 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00013 0.00008 -0.00031 -0.00057 -0.00013 -0.00001 -0.00005 0.00062 0.00006 -0.00001 0.00001 -0.00003 -0.00001 0.00142 0.00068 -0.00010 -0.00001 -0.00001 0.00002 0.00040 -0.00006 -0.00026 0.00046 0.00036 0.00003 0.00004 -0.00053 0.00034 0.00031 -0.00001 0.00020 0.00176 -0.00070 0.00004 -0.00029 -0.00093 0.00011 0.00146 -0.00057 0.00040 0.00271 0.00044 0.00051 0.00044 -0.00018 -0.00034 0.00309 -0.00029 0.00040 -0.00069 -0.00002 -0.00071 -0.00219 -0.00275 -0.00240 -0.00296 0.00347 0.00339 0.00350 0.00342 -0.01915 -0.01775 -0.01873 -0.01734 -0.00199 -0.00043 -0.00172 -0.00269 -0.00113 -0.00242 -0.00336 -0.00319 -0.00377 -0.00360 0.00312 0.00305 0.00356 0.00258 0.00251 0.00302 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00008 -0.00031 -0.00057 -0.00013 -0.00001 -0.00005 0.00062 0.00006 -0.00001 0.00001 -0.00003 -0.00001 0.00142 0.00068 -0.00010 -0.00001 -0.00001 0.00002 0.00040 -0.00006 -0.00026 0.00046 0.00036 0.00003 0.00004 -0.00053 0.00034 0.00031 -0.00001 0.00020 0.00176 -0.00070 0.00004 -0.00029 -0.00093 0.00011 0.00146 -0.00057 0.00040 0.00271 0.00044 0.00051 0.00044 -0.00018 -0.00033 0.00309 -0.00029 0.00040 -0.00069 -0.00002 -0.00071 -0.00219 -0.00275 -0.00240 -0.00296 0.00347 0.00339 0.00350 0.00342 -0.01915 -0.01776 -0.01873 -0.01734 -0.00199 -0.00043 -0.00172 -0.00269 -0.00113 -0.00242 -0.00336 -0.00319 -0.00377 -0.00360 0.00312 0.00305 0.00356 0.00258 0.00251 0.00302 1.91098 1.94084 1.94865 3.00932 2.88004 1.82735 1.85249 3.41963 1.82735 1.82563 1.86003 1.87306 1.82531 2.85523 3.23368 3.34330 1.82408 1.82736 1.82723 1.90751 1.90514 1.90848 1.93324 1.94030 1.84638 1.84867 1.91777 1.92955 1.91115 1.83883 1.93522 1.97252 1.96154 1.83453 1.82608 1.92839 1.94358 1.93153 1.93156 1.83461 3.15594 3.16643 3.07020 3.10870 3.08806 3.14752 3.16703 3.14839 3.19650 3.12415 3.16781 3.14145 -2.32020 1.91003 1.87554 -0.17741 -2.08564 2.16277 0.00184 -2.03293 0.37905 2.40886 2.46744 -1.78593 -1.87279 0.26200 2.34486 2.31305 -1.83535 0.24751 2.29721 -1.97051 0.21290 2.22837 1.86184 -0.27444 -2.35260 -0.22865 -2.36492 1.84010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.035780 0.005818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.051837e-06 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 5 6 7 7 9 9 9 10 11 13 15 17 2 3 19 17 7 15 13 15 17 8 11 10 12 19 13 15 14 16 18 1.0112 1.027 1.0313 1.5928 1.5241 0.967 0.9803 1.8093 0.967 0.9661 0.9843 0.9912 0.9659 1.5102 1.7108 1.7693 0.9653 0.967 0.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 10 10 12 5 5 10 4 4 4 5 5 11 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 19 19 8 11 11 12 19 19 10 14 14 5 11 16 11 16 16 6 18 18 109.2695 109.1603 109.363 110.7406 111.1508 105.788 105.9188 109.9104 110.5357 109.4833 105.3576 110.8684 112.9157 112.4281 105.1085 104.6436 110.5421 111.3527 110.5849 110.7025 105.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 7 1 1 1 13 9 7 2 3 5 10 11 19 2 3 5 10 11 17 7 15 13 15 9 17 7 15 13 15 4 5 1 3 9 4 4 5 1 3 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.6666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.3979 175.8801 178.09 176.9432 180.359 181.2802 180.4062 183.1234 179.0401 181.503 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 19 19 2 2 3 3 3 3 19 19 3 3 3 8 8 8 12 12 19 19 10 10 10 14 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 15 15 13 13 13 13 15 15 15 15 15 8 11 8 11 10 12 10 12 6 18 6 18 4 5 16 4 5 16 5 14 5 14 4 11 16 4 11 -132.8119 109.5945 107.5983 -9.9953 -119.6975 123.7238 -0.0953 -116.6739 22.8151 139.0347 142.4474 -101.333 -107.1886 15.0362 134.4488 132.6821 -105.0931 14.3195 131.8131 -112.7187 12.4142 127.8824 106.4968 -15.8986 -134.9978 -13.2486 -135.644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0135150960 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:-.5379,.9478,-1.1014;-.7756,1.8915,-.8146;.4581,.784,-.8858;2.1474,-1.2267,2.0662;.393,-2.3398,1.0396;-.3345,3.8885,-.5678;1.903,.5765,-.584;2.3314,.2611,-1.3875;-1.9808,-.6694,.1378;-1.4383,-1.4477,.4377;1.9738,-.1681,.0535;-2.6142,-1.0294,-.4932;-.5035,-2.7165,.9414;-.7803,-2.9235,1.8398;1.99,-1.5172,1.1604;2.7214,-2.1124,.9603;-1.1171,3.3533,-.3879;-1.785,3.6938,-.9944;-1.1297,.2685,-.5736; 0.000000 1.014563 0.000000 1.032089 1.659341 0.000000 4.687513 5.154156 3.951071 0.000000 4.032241 4.765220 3.670123 2.317505 0.000000 2.995675 2.060007 3.219843 6.266027 6.473425 0.000000 2.522561 2.992793 1.490607 3.214786 3.663530 3.996988 0.000000 2.964162 3.555244 2.008633 3.765012 4.051349 4.575735 0.963674 0.000000 2.496586 2.986233 3.017956 4.590310 3.039446 4.897208 4.142086 4.667704 0.000000 2.986276 3.627303 3.213738 3.944359 2.124073 5.541165 4.037978 4.523473 0.994976 0.000000 2.981222 3.543232 2.021473 2.280661 2.861411 4.708573 0.982848 1.545558 3.987101 3.664297 0.000000 2.930911 3.466318 3.589037 5.409437 3.620731 5.421125 4.794989 5.188837 0.963868 1.556997 4.700021 0.000000 4.195400 4.938709 4.064094 3.242200 0.977348 6.777350 4.354559 4.725136 2.649280 1.654502 3.663280 3.059300 0.000000 4.867908 5.498154 4.765294 3.391402 1.535397 7.238708 5.032391 5.499083 3.069041 2.139395 4.285763 3.520490 0.962562 0.000000 4.193113 4.813304 3.439379 0.964160 1.800497 6.132851 2.726583 3.125819 4.187064 3.504319 1.745114 4.916381 2.775582 3.180200 0.000000 4.923284 5.604479 4.113419 1.528636 2.340904 6.905417 3.207050 3.361250 4.986944 4.244791 2.271876 5.635112 3.281113 3.700453 0.963967 0.000000 2.575129 1.560680 3.054608 6.136490 6.060554 0.965027 4.107333 4.738527 4.147844 4.882079 4.706313 4.632577 6.243916 6.668957 5.981119 6.813700 0.000000 3.017865 2.073602 3.675640 7.003069 6.729481 1.524472 4.846380 5.374317 4.511972 5.348491 5.490142 4.821576 6.817764 7.268526 6.785945 7.605359 0.964316 0.000000 1.044171 1.678558 1.698321 4.465856 3.424118 3.706355 3.048337 3.555566 1.452607 2.015748 3.196233 1.973468 3.405543 4.016931 3.991038 4.780512 3.090458 3.512738 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:1.3861,.1377,-.7354;2.2106,.1044,-.1451;.8684,-.7477,-.6204;-2.4028,-1.558,1.4421;-2.5369,.3723,.1666;3.787,-.8902,.732;.1479,-2.0419,-.454;-.0033,-2.412,-1.3308;-.0297,2.0767,-.0508;-.9886,1.8111,-.0436;-.7479,-1.8449,-.1009;.0439,2.7432,-.7431;-2.5717,1.3311,-.0195;-2.9654,1.718,.7691;-2.3214,-1.3845,.4971;-3.0109,-1.9188,.0868;3.4854,.0263,.7518;4.1893,.5199,.3151;.7847,.9391,-.4415; 1.9571074 0.9737247 0.7071571 -19.16518 -19.15278 -19.15224 -19.14059 -19.13711 -19.13170 -1.07362 -1.04559 -1.03988 -1.03337 -1.02275 -1.01344 -0.57315 -0.57152 -0.55369 -0.55165 -0.54864 -0.54459 -0.53980 -0.45270 -0.43895 -0.42497 -0.40635 -0.40107 -0.38095 -0.35450 -0.34651 -0.34015 -0.33796 -0.33091 0.00490 0.02918 0.04556 0.06272 0.08120 0.09733 0.11046 0.11586 0.11878 0.12431 0.13666 0.14039 0.14821 0.15651 0.16293 0.17778 0.18133 0.19502 0.19989 0.20894 0.21337 0.22058 0.23368 0.23919 0.24484 0.26024 0.26904 0.28385 0.28846 0.29674 0.30573 0.32518 0.33902 0.34940 0.35412 0.39500 0.44538 0.47241 0.48542 0.49389 0.49966 0.50544 0.51385 0.53872 0.55268 0.57993 0.59397 0.64152 0.65076 0.65619 0.88160 0.90791 0.92146 0.93414 0.94532 0.94821 0.96152 0.98503 0.99699 1.00610 1.01571 1.03114 1.05058 1.07098 1.08159 1.09488 1.11478 1.12882 1.16840 1.18480 1.21494 1.24080 1.26131 1.27792 1.28119 1.29206 1.31720 1.32890 1.34220 1.36462 1.38900 1.42818 1.43318 1.45598 1.47326 1.47909 1.58308 1.58542 1.60079 1.62060 1.63410 1.63918 1.65533 1.68605 1.72802 1.78001 1.80048 1.89688 1.90997 1.96428 1.96863 2.00060 2.00539 2.02626 2.04062 2.08104 2.09992 2.23113 2.26629 2.27562 2.34116 2.38266 2.40588 2.55109 2.56353 2.56490 2.57846 2.62009 2.65460 2.67463 2.71897 2.72325 2.75011 2.76103 2.81020 2.81933 3.09072 3.09371 3.09557 3.10802 3.11399 3.12639 3.14060 3.16231 3.17849 3.23393 3.27909 3.28405 3.28455 3.29860 3.30062 3.31076 3.32984 3.47746 3.63895 3.65598 3.67322 3.71562 3.76910 3.84430 3.86741 3.87921 3.89089 3.90598 3.91143 3.93455 4.94885 4.96706 4.97249 4.98835 5.03697 5.10583 5.33485 5.35513 5.39426 5.41316 5.43148 5.58312 5.59341 5.64755 5.65868 5.67157 5.77512 5.83772 49.83458 49.86744 49.87541 49.89743 49.91363 49.93041 1-A. -0.5164 -3.5368 -0.0911 3.5754 5.8177 -22.8924 -35.0858 7.8823 -10.2029 -0.6822 23.2046 -5.5056 -17.6990 7.8823 -10.2029 -0.6822 72.0978 0.6651 1.1620 -20.6538 -36.1213 26.4429 -19.2494 -12.3631 -14.7250 -8.8891 -393.0464 -443.1849 -93.1430 67.0454 -77.6842 40.7009 -6.9822 -29.1199 0.3730 -158.8116 -197.5730 -67.4072 -2.1187 -24.8335 5.0705 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:-.5561,.9781,-1.2109;-.7809,1.888,-.8313;.4261,.7588,-1.0061;2.3419,-1.1543,2.0604;.3918,-2.2006,1.2398;-.3816,3.8579,-.1138;1.8937,.4681,-.7152;2.341,.1406,-1.5063;-2.0596,-.7672,-.1373;-1.5112,-1.4396,.3418;1.9881,-.2424,-.0406;-2.5459,-1.2554,-.8141;-.5192,-2.5569,1.1753;-.816,-2.6666,2.0872;2.0592,-1.4994,1.2024;2.7086,-2.18,.9782;-1.1708,3.3122,-.2342;-1.7243,3.8037,-.8562;-1.1634,.269,-.7727; 0.000000 1.011174 0.000000 1.027011 1.662122 0.000000 4.862781 5.231557 4.090610 0.000000 4.124185 4.730892 3.715253 2.360294 0.000000 3.086622 2.134229 3.324679 6.104673 6.255905 0.000000 2.550930 3.030371 1.524117 3.246019 3.633158 4.126690 0.000000 3.030129 3.640799 2.073436 3.794494 4.101473 4.813566 0.966086 0.000000 2.541503 3.027603 3.043322 4.934819 3.155994 4.920123 4.181887 4.697142 0.000000 3.027981 3.603112 3.225318 4.228594 2.237575 5.435780 4.043481 4.555401 0.991200 0.000000 3.054860 3.582101 2.091491 2.317502 2.832344 4.736470 0.984283 1.555499 4.082679 3.718106 0.000000 3.017558 3.605057 3.595348 5.671262 3.707003 5.596515 4.763434 5.129275 0.965916 1.562261 4.709711 0.000000 4.265175 4.883829 4.079897 3.307056 0.980321 6.544514 4.306588 4.759031 2.701601 1.710829 3.622397 3.123919 0.000000 4.922320 5.409537 4.779581 3.501453 1.547254 6.899463 5.002232 5.546231 3.178472 2.243928 4.274024 3.660812 0.965267 0.000000 4.336164 4.865918 3.555844 0.966999 1.809262 6.032552 2.752419 3.179077 4.392671 3.673144 1.769253 5.033191 2.787000 3.226791 0.000000 5.042214 5.656807 4.217031 1.535461 2.331599 6.870125 3.247168 3.419550 5.096616 4.331193 2.304612 5.628177 3.255682 3.726843 0.967004 0.000000 2.603774 1.592765 3.108995 6.128056 5.916512 0.966964 4.208437 4.899975 4.176197 4.798706 4.759339 4.805271 6.071017 6.423437 5.970626 6.832517 0.000000 3.078088 2.135581 3.730778 7.044307 6.702472 1.535198 4.923032 5.510719 4.639220 5.382706 5.551467 5.125622 6.785031 7.166144 6.832032 7.669459 0.966916 0.000000 1.031348 1.664547 1.679521 4.726442 3.545137 3.731696 3.064107 3.582641 1.510167 2.069445 3.275585 2.058395 3.492211 4.113125 4.173004 4.904647 3.090464 3.579911 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:1.4686,.0565,-.7947;2.2158,-.0145,-.1171;.8648,-.7709,-.7213;-2.507,-1.6608,1.4171;-2.4656,.457,.3759;3.559,-1.006,1.2124;0,-2.0213,-.6131;-.1774,-2.3913,-1.4877;.107,2.1487,-.317;-.8337,1.9047,-.1218;-.8809,-1.8117,-.2272;.0768,2.7168,-1.0976;-2.4373,1.4266,.2341;-2.7355,1.8154,1.0658;-2.4224,-1.347,.5064;-3.1695,-1.7394,.0341;3.3977,-.09,.9479;4.2298,.2094,.557;.9135,.9034,-.5989; 1.8080356 0.9648643 0.7116556 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= 4.37D-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 -2.03164777e-01 -1.39147695e+00 -3.58311311e-02 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 -0.000272058 0.000534749 -0.000166623 0.000424842 -0.002128467 -0.000690918 -0.002164523 0.000533904 -0.000368898 0.000172981 0.001159392 0.003003185 0.003265523 0.001175505 -0.000096671 0.002145771 0.001531971 0.000641809 0.000829439 0.001522124 0.000370881 0.001909509 -0.000301832 -0.002512078 -0.001247620 -0.000233346 0.001318710 0.000030784 -0.000283960 0.000546749 0.000369590 -0.001695002 0.001717180 -0.002545532 -0.000618061 -0.001423080 -0.000726740 -0.001062326 -0.001582842 -0.001340392 -0.001605568 0.002790876 -0.001837045 0.000491931 -0.001098725 0.002253636 -0.002183788 -0.001065146 0.000035525 0.000365330 0.001132326 -0.002846044 0.001023210 -0.001209885 0.001542354 0.001774235 -0.001306849 0.003265523 0.001472875 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.317747754136 -459.317748683142 -0.000000929006 -459.317748691039 -0.000000007897 -459.317748691183 -0.000000000144 -459.317748691312 -0.000000000129 -459.317748691311 0.000000000001 -459.317748691 6 4.576772659048e+02 -1.655015755600e+03 4.483064781109e+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) PT11896.300S Tue Jul 18 19:30:14 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 -0.741736 0.518089 0.520513 0.324456 0.432515 0.333341 -0.742707 0.331855 -0.753332 0.463924 0.456095 0.332488 -0.738639 0.323966 -0.627822 0.326247 -0.633355 0.336424 0.537677 1.00000 -19.17576 -19.15227 -19.15134 -19.14039 -19.13705 -19.13011 -1.08036 -1.04258 -1.03725 -1.02930 -1.02187 -1.01151 -0.57903 -0.57753 -0.55207 -0.55095 -0.54797 -0.54414 -0.53795 -0.45022 -0.43644 -0.42308 -0.40534 -0.39921 -0.38488 -0.35257 -0.34589 -0.34022 -0.33806 -0.32978 0.00402 0.02905 0.04466 0.06037 0.08101 0.09710 0.10960 0.11369 0.11728 0.12269 0.13450 0.14243 0.14598 0.15514 0.16318 0.17573 0.18589 0.19454 0.19879 0.20294 0.21400 0.22225 0.23036 0.23428 0.23701 0.25604 0.26795 0.27449 0.28462 0.29569 0.29868 0.31946 0.32882 0.34031 0.35218 0.36897 0.44170 0.47614 0.48568 0.49138 0.49654 0.50737 0.51295 0.53764 0.55445 0.57323 0.59343 0.63946 0.64969 0.65086 0.87621 0.91629 0.92412 0.93847 0.94806 0.95058 0.96440 0.98508 1.00302 1.00659 1.01310 1.02336 1.04276 1.06144 1.07885 1.09551 1.10706 1.12556 1.17082 1.19865 1.21366 1.24880 1.26156 1.27639 1.28392 1.28637 1.30727 1.31543 1.34254 1.34897 1.36475 1.41385 1.42629 1.44202 1.44647 1.47362 1.56483 1.57266 1.59856 1.61449 1.61886 1.62470 1.64504 1.67642 1.72849 1.76167 1.79406 1.89388 1.90166 1.96366 1.96502 2.00500 2.01389 2.02862 2.05838 2.07913 2.09403 2.22844 2.25047 2.25213 2.31875 2.35062 2.37702 2.53215 2.54764 2.56061 2.56526 2.57341 2.60931 2.63490 2.68482 2.71388 2.72382 2.75757 2.79702 2.80792 3.08869 3.09639 3.10005 3.10994 3.11839 3.12564 3.13913 3.15609 3.17290 3.22035 3.27185 3.27688 3.27925 3.28882 3.29328 3.30336 3.32242 3.50170 3.65379 3.66840 3.67171 3.70436 3.74352 3.83461 3.85311 3.86247 3.88076 3.89602 3.90027 3.91658 4.94442 4.96194 4.96790 4.98004 5.03319 5.08221 5.33152 5.34834 5.38301 5.40469 5.42253 5.58189 5.58577 5.64012 5.64845 5.66704 5.74191 5.78037 49.82730 49.86520 49.86860 49.89100 49.90440 49.91862 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 -0.716199 0.516584 0.528633 0.326820 0.432297 0.334532 -0.752498 0.334834 -0.756820 0.458505 0.455678 0.333763 -0.748945 0.325860 -0.631578 0.325498 -0.641552 0.338202 0.536386 1.00000 -2.45013416e-01 -1.68482274e+00 1.09058016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6228 -4.2824 0.2772 4.3363 5.2774 -25.1584 -30.8121 6.0141 -5.6244 -2.1891 22.1751 -8.2607 -13.9144 6.0141 -5.6244 -2.1891 67.0316 -3.4905 0.1684 -21.7674 -48.4278 36.9152 -17.9679 -10.0057 -13.1458 -13.5025 -370.7192 -481.0251 -117.7205 62.7840 -7.6613 28.5771 -14.2675 -23.6058 -2.4546 -173.1171 -172.2302 -53.7568 -17.0307 -21.1836 -4.1450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.3177487 2.518E-9 6.574E-6 -0.7279821,5.8810633,-5.1530812,-8.819756,6.850886,-9.6355195 C01 [X(H13O6)] 1.6575706 0.400782 0.0488516 0.000004975 -0.000000369 0.000000279 0.000007539 0.000005522 0.000002423 0.000001454 0.000005064 0.000002123 -0.000005666 -0.000013434 0.000000138 -0.000008902 -0.000003428 -0.000005779 0.000014846 0.000003692 0.000005198 0.000002858 -0.000005442 0.000002044 0.000002051 -0.000004260 0.000002776 -0.000000700 0.000010359 -0.000006226 -0.000003958 0.000002907 -0.000003463 -0.000002164 -0.000008338 0.000002677 -0.000003903 0.000010042 -0.000004219 -0.000011616 0.000001491 -0.000006024 -0.000011090 -0.000002195 -0.000006375 -0.000003389 -0.000006333 -0.000002851 -0.000009158 -0.000012245 -0.000000552 0.000013624 0.000004321 0.000011324 0.000013021 0.000006134 0.000004936 0.000000179 0.000006512 0.000001572 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:-.5561,.9781,-1.2109;-.7809,1.888,-.8313;.4261,.7588,-1.0061;2.3419,-1.1543,2.0604;.3918,-2.2006,1.2398;-.3817,3.8579,-.1138;1.8937,.4681,-.7152;2.341,.1406,-1.5063;-2.0596,-.7672,-.1373;-1.5112,-1.4396,.3418;1.9881,-.2424,-.0406;-2.5459,-1.2554,-.8141;-.5192,-2.5569,1.1753;-.816,-2.6666,2.0872;2.0592,-1.4994,1.2024;2.7086,-2.18,.9782;-1.1708,3.3122,-.2342;-1.7243,3.8037,-.8562;-1.1634,.269,-.7727; Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization basicity/ CONF6 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:-.5561,.9781,-1.2109;-.7809,1.888,-.8313;.4261,.7588,-1.0061;2.3419,-1.1543,2.0604;.3918,-2.2006,1.2398;-.3816,3.8579,-.1138;1.8937,.4681,-.7152;2.341,.1406,-1.5063;-2.0596,-.7672,-.1373;-1.5112,-1.4396,.3418;1.9881,-.2424,-.0406;-2.5459,-1.2554,-.8141;-.5192,-2.5569,1.1753;-.816,-2.6666,2.0872;2.0592,-1.4994,1.2024;2.7086,-2.18,.9782;-1.1708,3.3122,-.2342;-1.7243,3.8037,-.8562;-1.1634,.269,-.7727; Optimization basicity/ CONF6 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/CONF6/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 5 6 7 7 9 9 9 10 11 13 15 17 2 3 19 17 7 15 13 15 17 8 11 10 12 19 13 15 14 16 18 1.0112 1.027 1.0313 1.5928 1.5241 0.967 0.9803 1.8093 0.967 0.9661 0.9843 0.9912 0.9659 1.5102 1.7108 1.7693 0.9653 0.967 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 10 10 12 5 5 10 4 4 4 5 5 11 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 19 19 8 11 11 12 19 19 10 14 14 5 11 16 11 16 16 6 18 18 109.2695 109.1603 109.363 110.7406 111.1508 105.788 105.9188 109.9104 110.5357 109.4833 105.3576 110.8684 112.9157 112.4281 105.1085 104.6436 110.5421 111.3527 110.5849 110.7025 105.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 7 1 1 1 13 9 7 1 2 3 5 10 11 19 2 3 5 10 11 19 17 7 15 13 15 9 17 7 15 13 15 9 4 5 1 3 9 4 4 5 1 3 9 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.6666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3979 175.8801 178.09 176.9432 180.359 181.2802 180.4062 183.1234 179.0401 181.503 180.0328 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 19 19 2 2 3 3 3 3 19 19 3 3 3 8 8 8 12 12 19 19 10 10 10 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 15 15 13 13 13 13 15 15 15 15 15 15 8 11 8 11 10 12 10 12 6 18 6 18 4 5 16 4 5 16 5 14 5 14 4 11 16 4 11 16 -132.8119 109.5945 107.5983 -9.9953 -119.6975 123.7238 -0.0953 -116.6739 22.8151 139.0347 142.4474 -101.333 -107.1886 15.0362 134.4488 132.6821 -105.0931 14.3195 131.8131 -112.7187 12.4142 127.8824 106.4968 -15.8986 -134.9978 -13.2486 -135.644 105.2568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00037 0.00068 0.00160 0.00224 0.00411 0.00495 0.00570 0.00638 0.00768 0.00855 0.00994 0.01046 0.01174 0.01226 0.01416 0.01462 0.01488 0.01670 0.01772 0.01811 0.02037 0.02218 0.02248 0.02429 0.02573 0.02840 0.03245 0.03342 0.03527 0.03798 0.05167 0.06235 0.06416 0.06893 0.07391 0.07577 0.08662 0.33872 0.34680 0.39208 0.43191 0.45525 0.46743 0.52098 0.52105 0.52292 0.52331 0.52407 0.52489 0.52654 Angle between quadratic step and forces= 66.64 degrees. 1 2 0.00084217 0.00000088 0.00000089 0.00000003 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 1.91084 1.94077 1.94896 3.00989 2.88016 1.82736 1.85254 3.41901 1.82730 1.82564 1.86003 1.87310 1.82532 2.85380 3.23300 3.34340 1.82409 1.82737 1.82721 1.90711 1.90521 1.90874 1.93279 1.93995 1.84635 1.84863 1.91830 1.92921 1.91084 1.83884 1.93502 1.97075 1.96224 1.83449 1.82638 1.92932 1.94347 1.93007 1.93212 1.83421 3.15323 3.16599 3.06969 3.10826 3.08824 3.14786 3.16394 3.14868 3.19611 3.12484 3.16783 3.14217 -2.31801 1.91278 1.87794 -0.17445 -2.08912 2.15939 -0.00166 -2.03634 0.39820 2.42661 2.48618 -1.76859 -1.87079 0.26243 2.34657 2.31574 -1.83422 0.24992 2.30057 -1.96731 0.21667 2.23197 1.85872 -0.27748 -2.35616 -0.23123 -2.36743 1.83708 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00002 0.00003 0.00009 0.00008 -0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00015 -0.00020 -0.00006 -0.00000 -0.00000 0.00000 -0.00007 0.00002 -0.00001 0.00002 0.00012 -0.00000 -0.00002 -0.00009 0.00004 0.00016 0.00001 0.00025 -0.00001 0.00022 0.00001 -0.00042 -0.00007 0.00029 -0.00027 -0.00030 -0.00004 -0.00008 0.00002 0.00011 -0.00006 0.00010 -0.00006 -0.00020 -0.00001 -0.00005 0.00014 -0.00003 0.00008 0.00035 0.00026 0.00037 0.00028 -0.00046 -0.00039 -0.00054 -0.00046 0.00275 0.00231 0.00271 0.00227 0.00031 0.00017 -0.00002 0.00020 0.00006 -0.00013 0.00062 0.00089 0.00068 0.00095 -0.00057 -0.00056 -0.00064 -0.00098 -0.00097 -0.00105 -0.00000 -0.00002 0.00003 0.00009 0.00008 -0.00000 0.00000 0.00003 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00015 -0.00020 -0.00006 -0.00000 -0.00000 0.00000 -0.00007 0.00002 -0.00001 0.00002 0.00012 -0.00000 -0.00001 -0.00009 0.00004 0.00016 0.00001 0.00025 -0.00001 0.00022 0.00001 -0.00042 -0.00007 0.00029 -0.00027 -0.00030 -0.00004 -0.00008 0.00002 0.00011 -0.00006 0.00010 -0.00006 -0.00020 -0.00001 -0.00005 0.00014 -0.00003 0.00008 0.00035 0.00026 0.00037 0.00028 -0.00046 -0.00039 -0.00054 -0.00046 0.00275 0.00231 0.00271 0.00227 0.00031 0.00017 -0.00002 0.00020 0.00006 -0.00013 0.00062 0.00089 0.00068 0.00095 -0.00057 -0.00056 -0.00064 -0.00098 -0.00097 -0.00105 1.91084 1.94075 1.94900 3.00998 2.88024 1.82736 1.85254 3.41904 1.82730 1.82564 1.86003 1.87311 1.82532 2.85365 3.23280 3.34334 1.82409 1.82737 1.82721 1.90705 1.90522 1.90874 1.93281 1.94007 1.84635 1.84862 1.91821 1.92925 1.91100 1.83885 1.93527 1.97074 1.96246 1.83450 1.82596 1.92925 1.94376 1.92980 1.93183 1.83416 3.15315 3.16601 3.06980 3.10820 3.08834 3.14780 3.16374 3.14867 3.19606 3.12498 3.16779 3.14224 -2.31766 1.91304 1.87831 -0.17417 -2.08958 2.15900 -0.00220 -2.03681 0.40095 2.42892 2.48888 -1.76633 -1.87049 0.26260 2.34655 2.31594 -1.83416 0.24979 2.30119 -1.96642 0.21735 2.23292 1.85815 -0.27804 -2.35680 -0.23221 -2.36840 1.83602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.004938 0.000842 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.293399e-08 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 5 6 7 7 9 9 9 10 11 13 15 17 2 3 19 17 7 15 13 15 17 8 11 10 12 19 13 15 14 16 18 1.0112 1.027 1.0313 1.5928 1.5241 0.967 0.9803 1.8093 0.967 0.9661 0.9843 0.9912 0.9659 1.5102 1.7108 1.7693 0.9653 0.967 0.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 10 10 12 5 5 10 4 4 4 5 5 11 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 19 19 8 11 11 12 19 19 10 14 14 5 11 16 11 16 16 6 18 18 109.2695 109.1603 109.363 110.7406 111.1508 105.788 105.9188 109.9104 110.5357 109.4833 105.3576 110.8684 112.9157 112.4281 105.1085 104.6436 110.5421 111.3527 110.5849 110.7025 105.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 7 1 1 1 13 9 7 2 3 5 10 11 19 2 3 5 10 11 17 7 15 13 15 9 17 7 15 13 15 4 5 1 3 9 4 4 5 1 3 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.6666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.3979 175.8801 178.09 176.9432 180.359 181.2802 180.4062 183.1234 179.0401 181.503 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 19 19 2 2 3 3 3 3 19 19 3 3 3 8 8 8 12 12 19 19 10 10 10 14 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 15 15 13 13 13 13 15 15 15 15 15 8 11 8 11 10 12 10 12 6 18 6 18 4 5 16 4 5 16 5 14 5 14 4 11 16 4 11 -132.8119 109.5945 107.5983 -9.9953 -119.6975 123.7238 -0.0953 -116.6739 22.8151 139.0347 142.4474 -101.333 -107.1886 15.0362 134.4488 132.6821 -105.0931 14.3195 131.8131 -112.7187 12.4142 127.8824 106.4968 -15.8986 -134.9978 -13.2486 -135.644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 289.7177233632 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) -0.0131300103 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.011174 0.000000 1.027011 1.662122 0.000000 4.862781 5.231557 4.090610 0.000000 4.124185 4.730892 3.715253 2.360294 0.000000 3.086622 2.134229 3.324679 6.104673 6.255905 0.000000 2.550930 3.030371 1.524117 3.246019 3.633158 4.126690 0.000000 3.030129 3.640799 2.073436 3.794494 4.101473 4.813566 0.966086 0.000000 2.541503 3.027603 3.043322 4.934819 3.155994 4.920123 4.181887 4.697142 0.000000 3.027981 3.603112 3.225318 4.228594 2.237575 5.435780 4.043481 4.555401 0.991200 0.000000 3.054860 3.582101 2.091491 2.317502 2.832344 4.736470 0.984283 1.555499 4.082679 3.718106 0.000000 3.017558 3.605057 3.595348 5.671262 3.707003 5.596515 4.763434 5.129275 0.965916 1.562261 4.709711 0.000000 4.265175 4.883829 4.079897 3.307056 0.980321 6.544514 4.306588 4.759031 2.701601 1.710829 3.622397 3.123919 0.000000 4.922320 5.409537 4.779581 3.501453 1.547254 6.899463 5.002232 5.546231 3.178472 2.243928 4.274024 3.660812 0.965267 0.000000 4.336164 4.865918 3.555844 0.966999 1.809262 6.032552 2.752419 3.179077 4.392671 3.673144 1.769253 5.033191 2.787000 3.226791 0.000000 5.042214 5.656807 4.217031 1.535461 2.331599 6.870125 3.247168 3.419550 5.096616 4.331193 2.304612 5.628177 3.255682 3.726843 0.967004 0.000000 2.603774 1.592765 3.108995 6.128056 5.916512 0.966964 4.208437 4.899975 4.176197 4.798706 4.759339 4.805271 6.071017 6.423437 5.970626 6.832517 0.000000 3.078088 2.135581 3.730778 7.044307 6.702472 1.535198 4.923032 5.510719 4.639220 5.382706 5.551467 5.125622 6.785031 7.166144 6.832032 7.669459 0.966916 0.000000 1.031348 1.664547 1.679521 4.726442 3.545137 3.731696 3.064107 3.582641 1.510167 2.069445 3.275585 2.058395 3.492211 4.113125 4.173004 4.904647 3.090464 3.579911 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:1.4686,.0565,-.7947;2.2158,-.0145,-.1171;.8648,-.7709,-.7213;-2.507,-1.6608,1.4171;-2.4656,.457,.3759;3.559,-1.006,1.2124;0,-2.0213,-.6131;-.1774,-2.3913,-1.4877;.107,2.1487,-.317;-.8337,1.9047,-.1218;-.8809,-1.8117,-.2272;.0768,2.7168,-1.0976;-2.4373,1.4266,.2341;-2.7355,1.8154,1.0658;-2.4224,-1.347,.5064;-3.1695,-1.7394,.0341;3.3977,-.09,.9479;4.2298,.2094,.557;.9135,.9034,-.5989; 1.8080356 0.9648643 0.7116556 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= 4.37D-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 -459.317748691316 -459.317748691 1 4.576772650474e+02 -1.655015761602e+03 4.483064849705e+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. 5796 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805422. 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= 2.33D+01 1.30D+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= 8.48D-01 1.43D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 7.25D-03 1.07D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 2.00D-05 4.54D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 3.14D-08 1.70D-05. 28 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 2.59D-11 5.24D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.52D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 316 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.764 0.517 62.678 -0.342 -0.064 55.952 58.874 0.803 58.343 -0.588 -0.342 53.812 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1254S Tue Jul 18 19:32:52 2023 -19.17576 -19.15227 -19.15134 -19.14039 -19.13705 -19.13011 -1.08036 -1.04258 -1.03725 -1.02930 -1.02187 -1.01151 -0.57903 -0.57753 -0.55207 -0.55095 -0.54797 -0.54414 -0.53795 -0.45022 -0.43644 -0.42308 -0.40534 -0.39921 -0.38488 -0.35257 -0.34589 -0.34022 -0.33806 -0.32978 0.00402 0.02905 0.04466 0.06037 0.08101 0.09710 0.10960 0.11369 0.11728 0.12269 0.13450 0.14243 0.14598 0.15514 0.16318 0.17573 0.18589 0.19454 0.19879 0.20294 0.21400 0.22225 0.23036 0.23428 0.23701 0.25604 0.26795 0.27449 0.28462 0.29569 0.29868 0.31946 0.32882 0.34031 0.35218 0.36897 0.44170 0.47614 0.48568 0.49138 0.49654 0.50737 0.51295 0.53764 0.55445 0.57323 0.59343 0.63946 0.64969 0.65086 0.87621 0.91629 0.92412 0.93847 0.94806 0.95058 0.96440 0.98508 1.00302 1.00659 1.01310 1.02336 1.04276 1.06144 1.07885 1.09551 1.10706 1.12556 1.17082 1.19865 1.21366 1.24880 1.26156 1.27639 1.28392 1.28637 1.30727 1.31543 1.34254 1.34897 1.36475 1.41385 1.42629 1.44202 1.44647 1.47362 1.56483 1.57266 1.59856 1.61449 1.61886 1.62470 1.64504 1.67642 1.72849 1.76167 1.79406 1.89388 1.90166 1.96366 1.96502 2.00500 2.01389 2.02862 2.05838 2.07913 2.09403 2.22844 2.25047 2.25213 2.31875 2.35062 2.37702 2.53215 2.54764 2.56061 2.56526 2.57341 2.60931 2.63490 2.68482 2.71388 2.72382 2.75757 2.79702 2.80792 3.08869 3.09639 3.10005 3.10994 3.11839 3.12564 3.13913 3.15609 3.17290 3.22035 3.27185 3.27688 3.27925 3.28882 3.29328 3.30336 3.32242 3.50170 3.65379 3.66840 3.67171 3.70436 3.74352 3.83461 3.85311 3.86247 3.88076 3.89602 3.90027 3.91658 4.94442 4.96194 4.96790 4.98004 5.03319 5.08221 5.33152 5.34834 5.38301 5.40469 5.42253 5.58189 5.58577 5.64012 5.64845 5.66704 5.74191 5.78037 49.82730 49.86520 49.86860 49.89100 49.90440 49.91862 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 -0.716199 0.516584 0.528633 0.326820 0.432297 0.334532 -0.752498 0.334834 -0.756820 0.458505 0.455678 0.333763 -0.748945 0.325860 -0.631578 0.325498 -0.641552 0.338202 0.536386 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.865405 0.038015 0.035448 0.009211 0.020740 0.031181 1.00000 -2.45013395e-01 -1.68482274e+00 1.09057972e-01 6.37637662e+01 5.16678819e-01 6.26783829e+01 -3.41773503e-01 -6.41320158e-02 5.59520319e+01 -16.6482 -0.0007 -0.0006 0.0000 12.1705 13.8168 22.5331 38.2708 57.8378 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 21.8369 36.0916 57.6452 69.9124 77.1728 111.2746 119.0417 191.2901 203.7209 227.4022 239.5911 262.4554 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13.565672 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6228 -4.2824 0.2772 4.3363 5.2774 -25.1584 -30.8121 6.0141 -5.6244 -2.1891 22.1751 -8.2607 -13.9144 6.0141 -5.6244 -2.1891 67.0316 -3.4905 0.1684 -21.7674 -48.4278 36.9152 -17.9679 -10.0057 -13.1458 -13.5025 -370.7192 -481.0251 -117.7205 62.7840 -7.6613 28.5771 -14.2675 -23.6058 -2.4546 -173.1171 -172.2302 -53.7568 -17.0307 -21.1836 -4.1450 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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:-.5561,.9781,-1.2109;-.7809,1.888,-.8313;.4261,.7588,-1.0061;2.3419,-1.1543,2.0604;.3918,-2.2006,1.2398;-.3817,3.8579,-.1138;1.8937,.4681,-.7152;2.341,.1406,-1.5063;-2.0596,-.7672,-.1373;-1.5112,-1.4396,.3418;1.9881,-.2424,-.0406;-2.5459,-1.2554,-.8141;-.5192,-2.5569,1.1753;-.816,-2.6666,2.0872;2.0592,-1.4994,1.2024;2.7086,-2.18,.9782;-1.1708,3.3122,-.2342;-1.7243,3.8037,-.8562;-1.1634,.269,-.7727; 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:-.5561,.9781,-1.2109;-.7809,1.888,-.8313;.4261,.7588,-1.0061;2.3419,-1.1543,2.0604;.3918,-2.2006,1.2398;-.3816,3.8579,-.1138;1.8937,.4681,-.7152;2.341,.1406,-1.5063;-2.0596,-.7672,-.1373;-1.5112,-1.4396,.3418;1.9881,-.2424,-.0406;-2.5459,-1.2554,-.8141;-.5192,-2.5569,1.1753;-.816,-2.6666,2.0872;2.0592,-1.4994,1.2024;2.7086,-2.18,.9782;-1.1708,3.3122,-.2342;-1.7243,3.8037,-.8562;-1.1634,.269,-.7727; 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/ CONF6 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 30 289.7177233632 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) -0.0131300103 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.011174 0.000000 1.027011 1.662122 0.000000 4.862781 5.231557 4.090610 0.000000 4.124185 4.730892 3.715253 2.360294 0.000000 3.086622 2.134229 3.324679 6.104673 6.255905 0.000000 2.550930 3.030371 1.524117 3.246019 3.633158 4.126690 0.000000 3.030129 3.640799 2.073436 3.794494 4.101473 4.813566 0.966086 0.000000 2.541503 3.027603 3.043322 4.934819 3.155994 4.920123 4.181887 4.697142 0.000000 3.027981 3.603112 3.225318 4.228594 2.237575 5.435780 4.043481 4.555401 0.991200 0.000000 3.054860 3.582101 2.091491 2.317502 2.832344 4.736470 0.984283 1.555499 4.082679 3.718106 0.000000 3.017558 3.605057 3.595348 5.671262 3.707003 5.596515 4.763434 5.129275 0.965916 1.562261 4.709711 0.000000 4.265175 4.883829 4.079897 3.307056 0.980321 6.544514 4.306588 4.759031 2.701601 1.710829 3.622397 3.123919 0.000000 4.922320 5.409537 4.779581 3.501453 1.547254 6.899463 5.002232 5.546231 3.178472 2.243928 4.274024 3.660812 0.965267 0.000000 4.336164 4.865918 3.555844 0.966999 1.809262 6.032552 2.752419 3.179077 4.392671 3.673144 1.769253 5.033191 2.787000 3.226791 0.000000 5.042214 5.656807 4.217031 1.535461 2.331599 6.870125 3.247168 3.419550 5.096616 4.331193 2.304612 5.628177 3.255682 3.726843 0.967004 0.000000 2.603774 1.592765 3.108995 6.128056 5.916512 0.966964 4.208437 4.899975 4.176197 4.798706 4.759339 4.805271 6.071017 6.423437 5.970626 6.832517 0.000000 3.078088 2.135581 3.730778 7.044307 6.702472 1.535198 4.923032 5.510719 4.639220 5.382706 5.551467 5.125622 6.785031 7.166144 6.832032 7.669459 0.966916 0.000000 1.031348 1.664547 1.679521 4.726442 3.545137 3.731696 3.064107 3.582641 1.510167 2.069445 3.275585 2.058395 3.492211 4.113125 4.173004 4.904647 3.090464 3.579911 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:1.4686,.0565,-.7947;2.2158,-.0145,-.1171;.8648,-.7709,-.7213;-2.507,-1.6608,1.4171;-2.4656,.457,.3759;3.559,-1.006,1.2124;0,-2.0213,-.6131;-.1774,-2.3913,-1.4877;.107,2.1487,-.317;-.8337,1.9047,-.1218;-.8809,-1.8117,-.2272;.0768,2.7168,-1.0976;-2.4373,1.4266,.2341;-2.7355,1.8154,1.0658;-2.4224,-1.347,.5064;-3.1695,-1.7394,.0341;3.3977,-.09,.9479;4.2298,.2094,.557;.9135,.9034,-.5989; 1.8080356 0.9648643 0.7116556 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= 4.37D-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 -459.317748691315 -459.317748691 1 4.576772662172e+02 -1.655015761854e+03 4.483064840529e+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. PT44.300S Tue Jul 18 19:32:58 2023 -19.17576 -19.15227 -19.15134 -19.14039 -19.13705 -19.13011 -1.08036 -1.04258 -1.03725 -1.02930 -1.02187 -1.01151 -0.57903 -0.57753 -0.55207 -0.55095 -0.54797 -0.54414 -0.53795 -0.45022 -0.43644 -0.42308 -0.40534 -0.39921 -0.38488 -0.35257 -0.34589 -0.34022 -0.33806 -0.32978 0.00402 0.02905 0.04466 0.06037 0.08101 0.09710 0.10960 0.11369 0.11728 0.12269 0.13450 0.14243 0.14598 0.15514 0.16318 0.17573 0.18589 0.19454 0.19879 0.20294 0.21400 0.22225 0.23036 0.23428 0.23701 0.25604 0.26795 0.27449 0.28462 0.29569 0.29868 0.31946 0.32882 0.34031 0.35218 0.36897 0.44170 0.47614 0.48568 0.49138 0.49654 0.50737 0.51295 0.53764 0.55445 0.57323 0.59343 0.63946 0.64969 0.65086 0.87621 0.91629 0.92412 0.93847 0.94806 0.95058 0.96440 0.98508 1.00302 1.00659 1.01310 1.02336 1.04276 1.06144 1.07885 1.09551 1.10706 1.12556 1.17082 1.19865 1.21366 1.24880 1.26156 1.27639 1.28392 1.28637 1.30727 1.31543 1.34254 1.34897 1.36475 1.41385 1.42629 1.44202 1.44647 1.47362 1.56483 1.57266 1.59856 1.61449 1.61886 1.62470 1.64504 1.67642 1.72849 1.76167 1.79406 1.89388 1.90166 1.96366 1.96502 2.00500 2.01389 2.02862 2.05838 2.07913 2.09403 2.22844 2.25047 2.25213 2.31875 2.35062 2.37702 2.53215 2.54764 2.56061 2.56526 2.57341 2.60931 2.63490 2.68482 2.71388 2.72382 2.75757 2.79702 2.80792 3.08869 3.09639 3.10005 3.10994 3.11839 3.12564 3.13913 3.15609 3.17290 3.22035 3.27185 3.27688 3.27925 3.28882 3.29328 3.30336 3.32242 3.50170 3.65379 3.66840 3.67171 3.70436 3.74352 3.83461 3.85311 3.86247 3.88076 3.89602 3.90027 3.91658 4.94442 4.96194 4.96790 4.98004 5.03319 5.08221 5.33152 5.34834 5.38301 5.40469 5.42253 5.58189 5.58577 5.64012 5.64845 5.66704 5.74191 5.78037 49.82730 49.86520 49.86860 49.89100 49.90440 49.91862 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 -0.716199 0.516584 0.528633 0.326820 0.432297 0.334532 -0.752498 0.334834 -0.756820 0.458505 0.455678 0.333763 -0.748945 0.325860 -0.631578 0.325498 -0.641552 0.338202 0.536386 1.00000 -0.6228 -4.2824 0.2772 4.3363 5.2774 -25.1584 -30.8121 6.0141 -5.6244 -2.1891 22.1751 -8.2607 -13.9144 6.0141 -5.6244 -2.1891 67.0316 -3.4905 0.1684 -21.7674 -48.4278 36.9152 -17.9679 -10.0057 -13.1458 -13.5025 -370.7192 -481.0251 -117.7205 62.7840 -7.6613 28.5771 -14.2675 -23.6058 -2.4546 -173.1171 -172.2302 -53.7568 -17.0307 -21.1836 -4.1450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF6 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3177487 RMSD=4.293e-10 Dipole=1.6575706,0.400782,0.0488517 Quadrupole=-0.7279821,5.8810634,-5.1530813,-8.8197558,6.850886,-9.6355194 PG=C01 [X(H13O6)] 0 -0.5560832166 0.9781462492 -1.2108980984 0 -0.7809483771 1.8879875488 -0.8312961586 0 0.4260937755 0.7587628894 -1.0060803491 0 2.3418835135 -1.1542788716 2.0603692252 0 0.391770322 -2.2005922071 1.2398363321 0 -0.3816503843 3.8579393519 -0.1138110389 0 1.8936864153 0.4681319632 -0.7151564034 0 2.3409677956 0.1406000462 -1.5063483719 0 -2.0595765484 -0.7671680559 -0.1372958058 0 -1.5111693594 -1.4396387098 0.3417759895 0 1.9880879923 -0.2424427122 -0.0406300121 0 -2.5458875532 -1.2554385436 -0.8141166103 0 -0.5192304998 -2.5568819503 1.1752993883 0 -0.8160274836 -2.6665775368 2.0872303587 0 2.0592217954 -1.499424435 1.2024275554 0 2.7085525648 -2.1800042531 0.9782032679 0 -1.1707654564 3.312201314 -0.2341721338 0 -1.7243353023 3.8037400856 -0.8561662497 0 -1.1634028449 0.2690324982 -0.7727216196 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:-.5561,.9781,-1.2109;-.7809,1.888,-.8313;.4261,.7588,-1.0061;2.3419,-1.1543,2.0604;.3918,-2.2006,1.2398;-.3816,3.8579,-.1138;1.8937,.4681,-.7152;2.341,.1406,-1.5063;-2.0596,-.7672,-.1373;-1.5112,-1.4396,.3418;1.9881,-.2424,-.0406;-2.5459,-1.2554,-.8141;-.5192,-2.5569,1.1753;-.816,-2.6666,2.0872;2.0592,-1.4994,1.2024;2.7086,-2.18,.9782;-1.1708,3.3122,-.2342;-1.7243,3.8037,-.8562;-1.1634,.269,-.7727; 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/ CONF6 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 30 289.7177233632 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) -0.0131300103 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.011174 0.000000 1.027011 1.662122 0.000000 4.862781 5.231557 4.090610 0.000000 4.124185 4.730892 3.715253 2.360294 0.000000 3.086622 2.134229 3.324679 6.104673 6.255905 0.000000 2.550930 3.030371 1.524117 3.246019 3.633158 4.126690 0.000000 3.030129 3.640799 2.073436 3.794494 4.101473 4.813566 0.966086 0.000000 2.541503 3.027603 3.043322 4.934819 3.155994 4.920123 4.181887 4.697142 0.000000 3.027981 3.603112 3.225318 4.228594 2.237575 5.435780 4.043481 4.555401 0.991200 0.000000 3.054860 3.582101 2.091491 2.317502 2.832344 4.736470 0.984283 1.555499 4.082679 3.718106 0.000000 3.017558 3.605057 3.595348 5.671262 3.707003 5.596515 4.763434 5.129275 0.965916 1.562261 4.709711 0.000000 4.265175 4.883829 4.079897 3.307056 0.980321 6.544514 4.306588 4.759031 2.701601 1.710829 3.622397 3.123919 0.000000 4.922320 5.409537 4.779581 3.501453 1.547254 6.899463 5.002232 5.546231 3.178472 2.243928 4.274024 3.660812 0.965267 0.000000 4.336164 4.865918 3.555844 0.966999 1.809262 6.032552 2.752419 3.179077 4.392671 3.673144 1.769253 5.033191 2.787000 3.226791 0.000000 5.042214 5.656807 4.217031 1.535461 2.331599 6.870125 3.247168 3.419550 5.096616 4.331193 2.304612 5.628177 3.255682 3.726843 0.967004 0.000000 2.603774 1.592765 3.108995 6.128056 5.916512 0.966964 4.208437 4.899975 4.176197 4.798706 4.759339 4.805271 6.071017 6.423437 5.970626 6.832517 0.000000 3.078088 2.135581 3.730778 7.044307 6.702472 1.535198 4.923032 5.510719 4.639220 5.382706 5.551467 5.125622 6.785031 7.166144 6.832032 7.669459 0.966916 0.000000 1.031348 1.664547 1.679521 4.726442 3.545137 3.731696 3.064107 3.582641 1.510167 2.069445 3.275585 2.058395 3.492211 4.113125 4.173004 4.904647 3.090464 3.579911 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:1.4686,.0565,-.7947;2.2158,-.0145,-.1171;.8648,-.7709,-.7213;-2.507,-1.6608,1.4171;-2.4656,.457,.3759;3.559,-1.006,1.2124;0,-2.0213,-.6131;-.1774,-2.3913,-1.4877;.107,2.1487,-.317;-.8337,1.9047,-.1218;-.8809,-1.8117,-.2272;.0768,2.7168,-1.0976;-2.4373,1.4266,.2341;-2.7355,1.8154,1.0658;-2.4224,-1.347,.5064;-3.1695,-1.7394,.0341;3.3977,-.09,.9479;4.2298,.2094,.557;.9135,.9034,-.5989; 1.8080356 0.9648643 0.7116556 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= 4.37D-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 -459.317748691315 -459.317748691 1 4.576772662172e+02 -1.655015761854e+03 4.483064840529e+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. PT235.900S Tue Jul 18 19:33:31 2023 -19.17576 -19.15227 -19.15134 -19.14039 -19.13705 -19.13011 -1.08036 -1.04258 -1.03725 -1.02930 -1.02187 -1.01151 -0.57903 -0.57753 -0.55207 -0.55095 -0.54797 -0.54414 -0.53795 -0.45022 -0.43644 -0.42308 -0.40534 -0.39921 -0.38488 -0.35257 -0.34589 -0.34022 -0.33806 -0.32978 0.00402 0.02905 0.04466 0.06037 0.08101 0.09710 0.10960 0.11369 0.11728 0.12269 0.13450 0.14243 0.14598 0.15514 0.16318 0.17573 0.18589 0.19454 0.19879 0.20294 0.21400 0.22225 0.23036 0.23428 0.23701 0.25604 0.26795 0.27449 0.28462 0.29569 0.29868 0.31946 0.32882 0.34031 0.35218 0.36897 0.44170 0.47614 0.48568 0.49138 0.49654 0.50737 0.51295 0.53764 0.55445 0.57323 0.59343 0.63946 0.64969 0.65086 0.87621 0.91629 0.92412 0.93847 0.94806 0.95058 0.96440 0.98508 1.00302 1.00659 1.01310 1.02336 1.04276 1.06144 1.07885 1.09551 1.10706 1.12556 1.17082 1.19865 1.21366 1.24880 1.26156 1.27639 1.28392 1.28637 1.30727 1.31543 1.34254 1.34897 1.36475 1.41385 1.42629 1.44202 1.44647 1.47362 1.56483 1.57266 1.59856 1.61449 1.61886 1.62470 1.64504 1.67642 1.72849 1.76167 1.79406 1.89388 1.90166 1.96366 1.96502 2.00500 2.01389 2.02862 2.05838 2.07913 2.09403 2.22844 2.25047 2.25213 2.31875 2.35062 2.37702 2.53215 2.54764 2.56061 2.56526 2.57341 2.60931 2.63490 2.68482 2.71388 2.72382 2.75757 2.79702 2.80792 3.08869 3.09639 3.10005 3.10994 3.11839 3.12564 3.13913 3.15609 3.17290 3.22035 3.27185 3.27688 3.27925 3.28882 3.29328 3.30336 3.32242 3.50170 3.65379 3.66840 3.67171 3.70436 3.74352 3.83461 3.85311 3.86247 3.88076 3.89602 3.90027 3.91658 4.94442 4.96194 4.96790 4.98004 5.03319 5.08221 5.33152 5.34834 5.38301 5.40469 5.42253 5.58189 5.58577 5.64012 5.64845 5.66704 5.74191 5.78037 49.82730 49.86520 49.86860 49.89100 49.90440 49.91862 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 -0.716199 0.516584 0.528633 0.326820 0.432297 0.334532 -0.752498 0.334834 -0.756820 0.458505 0.455678 0.333763 -0.748945 0.325860 -0.631578 0.325498 -0.641552 0.338202 0.536386 1.00000 -0.6228 -4.2824 0.2772 4.3363 5.2774 -25.1584 -30.8121 6.0141 -5.6244 -2.1891 22.1751 -8.2607 -13.9144 6.0141 -5.6244 -2.1891 67.0316 -3.4905 0.1684 -21.7674 -48.4278 36.9152 -17.9679 -10.0057 -13.1458 -13.5025 -370.7192 -481.0251 -117.7205 62.7840 -7.6613 28.5771 -14.2675 -23.6058 -2.4546 -173.1171 -172.2302 -53.7568 -17.0307 -21.1836 -4.1450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/CONF6 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3177487 RMSD=4.294e-10 Dipole=1.6575706,0.400782,0.0488517 Quadrupole=-0.7279821,5.8810634,-5.1530813,-8.8197558,6.850886,-9.6355194 PG=C01 [X(H13O6)] 0 -0.5560832166 0.9781462492 -1.2108980984 0 -0.7809483771 1.8879875488 -0.8312961586 0 0.4260937755 0.7587628894 -1.0060803491 0 2.3418835135 -1.1542788716 2.0603692252 0 0.391770322 -2.2005922071 1.2398363321 0 -0.3816503843 3.8579393519 -0.1138110389 0 1.8936864153 0.4681319632 -0.7151564034 0 2.3409677956 0.1406000462 -1.5063483719 0 -2.0595765484 -0.7671680559 -0.1372958058 0 -1.5111693594 -1.4396387098 0.3417759895 0 1.9880879923 -0.2424427122 -0.0406300121 0 -2.5458875532 -1.2554385436 -0.8141166103 0 -0.5192304998 -2.5568819503 1.1752993883 0 -0.8160274836 -2.6665775368 2.0872303587 0 2.0592217954 -1.499424435 1.2024275554 0 2.7085525648 -2.1800042531 0.9782032679 0 -1.1707654564 3.312201314 -0.2341721338 0 -1.7243353023 3.8037400856 -0.8561662497 0 -1.1634028449 0.2690324982 -0.7727216196 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:-.5561,.9781,-1.2109;-.7809,1.888,-.8313;.4261,.7588,-1.0061;2.3419,-1.1543,2.0604;.3918,-2.2006,1.2398;-.3816,3.8579,-.1138;1.8937,.4681,-.7152;2.341,.1406,-1.5063;-2.0596,-.7672,-.1373;-1.5112,-1.4396,.3418;1.9881,-.2424,-.0406;-2.5459,-1.2554,-.8141;-.5192,-2.5569,1.1753;-.816,-2.6666,2.0872;2.0592,-1.4994,1.2024;2.7086,-2.18,.9782;-1.1708,3.3122,-.2342;-1.7243,3.8037,-.8562;-1.1634,.269,-.7727; 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/ CONF6 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 30 289.7177233632 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) -0.0131300103 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.011174 0.000000 1.027011 1.662122 0.000000 4.862781 5.231557 4.090610 0.000000 4.124185 4.730892 3.715253 2.360294 0.000000 3.086622 2.134229 3.324679 6.104673 6.255905 0.000000 2.550930 3.030371 1.524117 3.246019 3.633158 4.126690 0.000000 3.030129 3.640799 2.073436 3.794494 4.101473 4.813566 0.966086 0.000000 2.541503 3.027603 3.043322 4.934819 3.155994 4.920123 4.181887 4.697142 0.000000 3.027981 3.603112 3.225318 4.228594 2.237575 5.435780 4.043481 4.555401 0.991200 0.000000 3.054860 3.582101 2.091491 2.317502 2.832344 4.736470 0.984283 1.555499 4.082679 3.718106 0.000000 3.017558 3.605057 3.595348 5.671262 3.707003 5.596515 4.763434 5.129275 0.965916 1.562261 4.709711 0.000000 4.265175 4.883829 4.079897 3.307056 0.980321 6.544514 4.306588 4.759031 2.701601 1.710829 3.622397 3.123919 0.000000 4.922320 5.409537 4.779581 3.501453 1.547254 6.899463 5.002232 5.546231 3.178472 2.243928 4.274024 3.660812 0.965267 0.000000 4.336164 4.865918 3.555844 0.966999 1.809262 6.032552 2.752419 3.179077 4.392671 3.673144 1.769253 5.033191 2.787000 3.226791 0.000000 5.042214 5.656807 4.217031 1.535461 2.331599 6.870125 3.247168 3.419550 5.096616 4.331193 2.304612 5.628177 3.255682 3.726843 0.967004 0.000000 2.603774 1.592765 3.108995 6.128056 5.916512 0.966964 4.208437 4.899975 4.176197 4.798706 4.759339 4.805271 6.071017 6.423437 5.970626 6.832517 0.000000 3.078088 2.135581 3.730778 7.044307 6.702472 1.535198 4.923032 5.510719 4.639220 5.382706 5.551467 5.125622 6.785031 7.166144 6.832032 7.669459 0.966916 0.000000 1.031348 1.664547 1.679521 4.726442 3.545137 3.731696 3.064107 3.582641 1.510167 2.069445 3.275585 2.058395 3.492211 4.113125 4.173004 4.904647 3.090464 3.579911 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:1.4686,.0565,-.7947;2.2158,-.0145,-.1171;.8648,-.7709,-.7213;-2.507,-1.6608,1.4171;-2.4656,.457,.3759;3.559,-1.006,1.2124;0,-2.0213,-.6131;-.1774,-2.3913,-1.4877;.107,2.1487,-.317;-.8337,1.9047,-.1218;-.8809,-1.8117,-.2272;.0768,2.7168,-1.0976;-2.4373,1.4266,.2341;-2.7355,1.8154,1.0658;-2.4224,-1.347,.5064;-3.1695,-1.7394,.0341;3.3977,-.09,.9479;4.2298,.2094,.557;.9135,.9034,-.5989; 1.8080356 0.9648643 0.7116556 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= 3.44D-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 -459.322828464941 -459.334288535411 -0.011460070471 -459.334331857112 -0.000043321701 -459.334340297496 -0.000008440384 -459.334344806199 -0.000004508703 -459.334344842246 -0.000000036048 -459.334344862355 -0.000000020109 -459.334344862411 -0.000000000057 -459.334344862447 -0.000000000036 -459.334344862 9 4.576408771203e+02 -1.655062697766e+03 4.483732128908e+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. PT432.600S Tue Jul 18 19:34:26 2023 -19.17535 -19.15194 -19.15105 -19.14025 -19.13685 -19.12998 -1.07955 -1.04176 -1.03624 -1.02841 -1.02092 -1.01054 -0.57809 -0.57659 -0.55111 -0.54983 -0.54700 -0.54308 -0.53700 -0.45019 -0.43648 -0.42317 -0.40537 -0.39952 -0.38528 -0.35298 -0.34619 -0.34049 -0.33833 -0.33010 0.00299 0.02810 0.04315 0.05874 0.07931 0.09510 0.10773 0.11262 0.11621 0.12127 0.13360 0.14141 0.14473 0.15362 0.16154 0.17409 0.18407 0.19324 0.19655 0.19974 0.21075 0.21968 0.22758 0.23148 0.23500 0.25276 0.26502 0.27052 0.28128 0.29219 0.29565 0.31342 0.31883 0.33278 0.34126 0.35767 0.42466 0.45057 0.46969 0.47464 0.48038 0.48537 0.49309 0.50875 0.51556 0.53838 0.55648 0.55836 0.57696 0.58369 0.59233 0.60599 0.60789 0.63735 0.64387 0.65867 0.68731 0.68777 0.70265 0.72654 0.75505 0.76304 0.77239 0.78349 0.79565 0.80813 0.82337 0.83128 0.83758 0.83869 0.85889 0.86382 0.87560 0.88832 0.90998 0.94054 0.94587 0.95157 0.96498 0.98081 0.99443 1.00425 1.00830 1.01456 1.02380 1.03201 1.03847 1.05210 1.08800 1.09536 1.10001 1.12271 1.13424 1.13909 1.15539 1.16152 1.16312 1.18339 1.19130 1.19807 1.20298 1.20732 1.23543 1.25114 1.26628 1.27217 1.30595 1.31538 1.32703 1.34893 1.35788 1.39351 1.42389 1.45576 1.47136 1.49982 1.51078 1.52579 1.53647 1.55047 1.55740 1.56028 1.57773 1.58724 1.62546 1.65150 1.66037 1.68146 1.72415 1.72599 1.73267 1.79999 1.82191 1.92420 1.93925 1.95498 1.98057 2.17423 2.19557 2.21945 2.24105 2.28282 2.29195 2.65249 2.68018 2.69386 2.71150 2.72699 2.75026 2.76347 2.76843 2.83465 2.84686 2.87436 2.92221 2.94422 3.07161 3.09673 3.11795 3.12118 3.14273 3.14620 3.16663 3.18652 3.19286 3.21352 3.23906 3.25809 3.28388 3.29837 3.31866 3.32962 3.34865 3.36864 3.37857 3.38877 3.41809 3.42959 3.45231 3.47800 3.49235 3.50677 3.52903 3.53665 3.55933 3.58100 3.65680 3.68505 3.77822 3.80114 3.83808 3.89930 3.96452 3.98182 3.99073 4.00143 4.00891 4.01592 4.03146 4.04094 4.09233 4.13103 4.18675 4.20198 4.21720 4.22715 4.24084 4.30498 4.31302 4.35177 4.37307 4.39707 4.55174 4.55904 4.60872 4.63374 4.64670 4.67433 4.74785 4.75163 4.80829 4.83062 4.85712 4.89147 4.90320 5.04538 5.07712 5.09604 5.11218 5.12093 5.12119 5.13768 5.14833 5.16400 5.17949 5.19268 5.20954 5.21330 5.25830 5.26611 5.26952 5.29406 5.30668 5.34144 5.38303 5.39922 5.42440 5.44196 5.44889 5.45031 5.47755 5.48350 5.54314 5.54902 5.56750 5.57063 5.57672 5.57845 5.58822 5.60734 5.62400 5.65093 5.66952 5.69199 5.70724 5.71800 5.72353 5.76115 5.81212 5.85547 5.91144 5.91588 6.71779 6.76062 6.91325 6.93954 6.95646 6.96890 6.97341 6.99188 6.99383 7.00156 7.01897 7.06177 7.10275 14.37286 14.37619 14.38022 14.38332 14.38864 14.39348 14.40220 14.40457 14.40516 14.40759 14.41917 14.42099 14.42882 14.43090 14.43721 14.45359 14.45878 14.48826 14.64161 14.64729 14.65643 14.66401 14.66588 14.84325 14.87671 15.03522 15.04379 15.05052 15.05186 15.06334 49.93429 49.97200 49.97895 50.01201 50.02891 50.03864 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 -0.880108 0.596756 0.638610 0.293020 0.494369 0.306962 -0.815875 0.305577 -0.824718 0.528814 0.517590 0.306278 -0.795875 0.300555 -0.596479 0.293124 -0.624458 0.309746 0.646112 1.00000 -0.4979 -4.1404 0.2772 4.1794 4.8271 -24.8756 -30.6155 5.9404 -5.3486 -2.1532 21.7151 -7.9876 -13.7275 5.9404 -5.3486 -2.1532 65.7198 -3.0780 0.1326 -21.0482 -46.6538 35.8191 -17.3184 -9.7804 -12.8891 -13.0326 -383.8184 -479.0816 -116.6852 63.0131 -6.1715 26.8934 -13.9811 -23.3397 -2.3856 -172.9751 -171.5994 -53.6911 -16.5276 -20.4081 -3.9349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF6water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3343449 RMSD=5.522e-09 Dipole=1.588119,0.4245831,0.0368891 Quadrupole=-0.6188355,5.8087996,-5.1899641,-8.6544937,6.6863066,-9.369321 PG=C01 [X(H13O6)] 0 -0.5560832166 0.9781462492 -1.2108980984 0 -0.7809483771 1.8879875488 -0.8312961586 0 0.4260937755 0.7587628894 -1.0060803491 0 2.3418835135 -1.1542788716 2.0603692252 0 0.391770322 -2.2005922071 1.2398363321 0 -0.3816503843 3.8579393519 -0.1138110389 0 1.8936864153 0.4681319632 -0.7151564034 0 2.3409677956 0.1406000462 -1.5063483719 0 -2.0595765484 -0.7671680559 -0.1372958058 0 -1.5111693594 -1.4396387098 0.3417759895 0 1.9880879923 -0.2424427122 -0.0406300121 0 -2.5458875532 -1.2554385436 -0.8141166103 0 -0.5192304998 -2.5568819503 1.1752993883 0 -0.8160274836 -2.6665775368 2.0872303587 0 2.0592217954 -1.499424435 1.2024275554 0 2.7085525648 -2.1800042531 0.9782032679 0 -1.1707654564 3.312201314 -0.2341721338 0 -1.7243353023 3.8037400856 -0.8561662497 0 -1.1634028449 0.2690324982 -0.7727216196