Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization basicity/ CONF39 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:-.104,-.5721,-1.8507;-.5008,.2968,-1.4554;.0041,-1.207,-1.0403;.3273,2.0202,3.5587;.9453,-2.0458,.5295;-.5314,.4326,2.3661;2.1963,-.1221,-2.893;2.1666,.7311,-3.342;-1.1026,1.4376,-.6919;-1.1576,1.0439,.2107;2.305,-.7644,-3.6037;-2.0165,1.5267,-.9826;.0271,-1.9736,.2446;-.3802,-1.3173,.8582;.4679,1.0678,3.568;.0927,.7834,4.4086;-1.0919,.06,1.6412;-1.9571,-.1047,2.0308;.8115,-.3785,-2.2515; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187997/Gau-29309.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187997/" 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/ CONF39 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 9 9 10 13 14 15 17 2 3 19 9 13 15 13 15 17 8 11 19 10 12 17 14 17 16 18 1.0338 1.0351 1.0179 1.4989 1.4964 0.9628 0.9641 1.6872 0.9891 0.9646 0.9641 1.5476 0.9863 0.9632 1.7374 0.9865 1.7367 0.9634 0.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 10 10 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 6 16 16 10 14 18 14 18 18 104.8468 109.6259 109.3306 104.4513 108.1778 107.2265 100.6503 107.3181 105.0841 107.8639 100.778 105.0216 106.2021 104.0935 106.2462 114.2996 113.3879 106.0751 95.3621 113.3225 114.5143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 1 1 1 15 9 13 1 2 3 6 10 14 19 2 3 6 10 14 19 9 13 17 17 17 7 9 13 17 17 17 7 14 10 8 3 2 4 14 10 8 3 2 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.4181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.304 178.1677 167.8093 167.7609 181.7373 181.1093 178.2635 179.5224 179.6015 180.8043 179.2864 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 19 19 2 2 19 19 2 2 2 12 12 12 3 3 3 5 5 5 4 4 4 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 6 14 18 6 14 18 6 10 18 6 10 18 10 14 18 10 14 18 -39.1179 -151.0326 -154.1218 93.9634 -2.7683 -111.2382 -118.6136 132.9165 -106.1766 2.6448 10.0011 118.8225 117.2608 0.4699 -117.4368 -133.4725 109.7365 -8.1701 -117.9191 -0.3553 116.5147 -8.1728 109.391 -133.739 38.6693 145.7158 -87.4123 149.3803 -103.5733 23.2987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 320 216 291.0969041612 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= 2.68D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 80 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00049 0.00131 0.00274 0.00407 0.00435 0.00649 0.00747 0.01064 0.01272 0.01559 0.01869 0.01897 0.02457 0.02555 0.02740 0.02769 0.03187 0.04200 0.04380 0.04652 0.04988 0.05393 0.05624 0.06378 0.07250 0.07479 0.08184 0.09228 0.09724 0.10031 0.11102 0.11732 0.12559 0.14283 0.15660 0.16134 0.18194 0.39092 0.41733 0.44160 0.45983 0.48632 0.50936 0.53775 0.54551 0.54873 0.54934 0.55169 0.58377 0.60945 -3.60438605e-05 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 D29 D30 1.94255 1.94107 1.91427 2.90206 2.91002 1.82597 1.82579 3.30409 1.86330 1.82725 1.82733 2.99629 1.86346 1.82529 3.34893 1.86347 3.34454 1.82599 1.82474 1.82333 1.90079 1.89586 1.83463 1.93492 1.93882 1.77288 1.95025 1.84855 1.93704 1.77254 1.84708 1.92452 1.82930 1.95243 1.95632 1.96306 1.85041 1.63430 2.03467 2.02457 2.98474 2.97438 3.05520 2.93737 2.93809 3.13020 3.12943 3.10346 3.13451 3.06345 3.11264 3.11563 -0.44486 -2.48489 -2.41536 1.82779 0.01718 -1.92413 -1.97192 2.36996 -2.06441 -0.12491 -0.06404 1.87546 1.91908 -0.07379 -2.17202 -2.35078 1.93953 -0.15869 -1.85491 0.13707 2.23283 0.13837 2.13035 -2.05707 0.69787 2.47930 -1.55511 2.74323 -1.75852 0.49025 -0.00009 -0.00000 0.00019 0.00004 0.00013 -0.00003 -0.00016 -0.00000 0.00017 -0.00002 -0.00008 0.00006 -0.00009 0.00003 -0.00007 0.00006 -0.00003 -0.00008 0.00006 0.00002 -0.00002 0.00005 -0.00003 0.00002 0.00002 -0.00003 -0.00000 0.00002 0.00007 -0.00006 -0.00002 -0.00005 -0.00000 -0.00002 -0.00008 -0.00001 0.00007 0.00009 -0.00004 -0.00003 0.00004 -0.00001 -0.00001 -0.00000 -0.00004 -0.00002 -0.00011 0.00013 -0.00010 -0.00006 0.00008 0.00001 0.00007 0.00008 0.00004 0.00005 0.00005 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00004 0.00006 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00017 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00004 -0.00001 0.00009 -0.00000 0.00000 0.00003 0.00004 -0.00006 0.00001 0.00006 -0.00005 0.00001 -0.00002 0.00005 -0.00008 0.00003 0.00004 -0.00017 -0.00002 -0.00012 -0.00002 0.00008 0.00002 -0.00006 -0.00003 -0.00000 -0.00017 0.00010 0.00005 0.00013 -0.00008 -0.00006 -0.00012 0.00002 0.00012 0.00016 -0.00001 -0.00012 0.00044 0.00038 0.00045 0.00039 0.00022 0.00018 0.00032 0.00028 -0.00023 -0.00019 -0.00018 -0.00013 0.00005 -0.00004 0.00001 0.00004 -0.00005 0.00000 0.00006 0.00001 -0.00007 -0.00002 -0.00007 -0.00015 -0.00040 -0.00042 -0.00031 -0.00065 -0.00067 -0.00056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00017 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00004 -0.00001 0.00009 -0.00000 0.00000 0.00003 0.00004 -0.00006 0.00001 0.00006 -0.00005 0.00001 -0.00002 0.00005 -0.00008 0.00003 0.00004 -0.00017 -0.00002 -0.00012 -0.00002 0.00008 0.00002 -0.00006 -0.00003 -0.00000 -0.00017 0.00010 0.00005 0.00013 -0.00008 -0.00006 -0.00012 0.00002 0.00012 0.00016 -0.00001 -0.00012 0.00044 0.00038 0.00045 0.00039 0.00022 0.00018 0.00032 0.00028 -0.00023 -0.00019 -0.00018 -0.00013 0.00005 -0.00004 0.00001 0.00004 -0.00005 0.00000 0.00006 0.00001 -0.00007 -0.00002 -0.00007 -0.00015 -0.00040 -0.00042 -0.00031 -0.00065 -0.00067 -0.00056 1.94257 1.94109 1.91429 2.90202 2.90999 1.82596 1.82580 3.30426 1.86330 1.82725 1.82733 2.99627 1.86346 1.82529 3.34896 1.86346 3.34463 1.82598 1.82474 1.82336 1.90083 1.89580 1.83464 1.93498 1.93878 1.77290 1.95022 1.84860 1.93696 1.77257 1.84712 1.92435 1.82928 1.95231 1.95630 1.96314 1.85044 1.63424 2.03464 2.02457 2.98457 2.97448 3.05525 2.93750 2.93801 3.13015 3.12932 3.10348 3.13463 3.06361 3.11263 3.11551 -0.44441 -2.48451 -2.41491 1.82818 0.01741 -1.92395 -1.97159 2.37024 -2.06465 -0.12510 -0.06422 1.87533 1.91913 -0.07383 -2.17201 -2.35074 1.93949 -0.15869 -1.85485 0.13708 2.23276 0.13835 2.13028 -2.05723 0.69746 2.47888 -1.55543 2.74258 -1.75919 0.48969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000058 0.001264 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.006384e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 6 7 7 7 9 9 10 13 14 15 17 2 3 19 9 13 15 13 15 17 8 11 19 10 12 17 14 17 16 18 1.028 1.0272 1.013 1.5357 1.5399 0.9663 0.9662 1.7484 0.986 0.9669 0.967 1.5856 0.9861 0.9659 1.7722 0.9861 1.7699 0.9663 0.9656 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 6 6 6 6 10 10 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 6 16 16 10 14 18 14 18 18 104.4694 108.9071 108.6249 105.1166 110.8627 111.0865 101.5788 111.7409 105.9143 110.9841 101.5592 105.8297 110.267 104.8111 111.8658 112.0888 112.4749 106.0208 93.6383 116.578 115.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 1 15 9 13 1 1 1 15 9 13 2 3 6 10 14 19 2 3 6 10 14 9 13 17 17 17 7 9 13 17 17 17 14 10 8 3 2 4 14 10 8 3 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.0128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 170.4194 175.0501 168.2992 168.3403 179.3475 179.3034 177.8152 179.5942 175.5227 178.3411 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 3 3 19 19 2 2 19 19 2 2 2 12 12 12 3 3 3 5 5 5 4 4 4 16 16 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 6 14 18 6 14 18 6 10 18 6 10 18 10 14 18 10 14 -25.4884 -142.3739 -138.39 104.7245 0.9846 -110.2445 -112.9824 135.7886 -118.2821 -7.157 -3.6692 107.4559 109.9553 -4.2281 -124.4475 -134.6895 111.1271 -9.0923 -106.2785 7.8534 127.9319 7.9281 122.0599 -117.8615 39.9848 142.0533 -89.1014 157.1756 -100.7559 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0137252667 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:-.1039,-.5721,-1.8507;-.5007,.2968,-1.4554;.0041,-1.207,-1.0403;.3273,2.0202,3.5587;.9453,-2.0458,.5296;-.5314,.4326,2.3661;2.1963,-.1221,-2.893;2.1666,.7311,-3.342;-1.1026,1.4376,-.6919;-1.1576,1.0439,.2107;2.305,-.7644,-3.6037;-2.0165,1.5267,-.9826;.0271,-1.9736,.2446;-.3802,-1.3173,.8582;.4679,1.0678,3.568;.0927,.7834,4.4086;-1.0919,.06,1.6412;-1.9571,-.1047,2.0308;.8115,-.3785,-2.2515; 0.000000 1.033775 0.000000 1.035119 1.639679 0.000000 6.013984 5.366317 5.627649 0.000000 2.989681 3.393917 2.013408 5.107839 0.000000 4.355863 3.824042 3.818204 2.163405 3.419907 0.000000 2.565109 3.084777 3.068341 7.050316 4.120595 5.950275 0.000000 3.012879 3.295798 3.705379 7.257034 4.918468 6.320635 0.964563 0.000000 2.525683 1.498881 2.887905 4.522323 4.221295 3.269141 4.261448 4.267289 0.000000 2.823355 1.940562 2.825128 3.790375 3.750976 2.326215 4.716051 4.875447 0.986264 0.000000 2.985485 3.689654 3.472889 7.935101 4.535956 6.716901 0.964102 1.524475 4.993929 5.459839 0.000000 2.969275 2.008439 3.399914 5.134213 4.880701 3.823094 4.910763 4.868059 0.963165 1.547521 5.549328 0.000000 2.524186 2.884981 1.496388 5.198448 0.964118 3.256106 4.240016 4.975552 3.713346 3.241865 4.632575 4.234852 0.000000 2.823116 2.823602 1.940214 4.351102 1.547802 2.314848 4.705147 5.322014 3.242503 2.568797 5.236920 3.762205 0.986487 0.000000 5.690225 5.173729 5.160060 0.962845 4.376539 1.687212 6.793189 7.123689 4.555185 3.730147 7.626625 5.204868 4.526479 3.708174 0.000000 6.407396 5.913997 5.801725 1.518877 4.876265 2.164336 7.652296 8.023397 5.279305 4.387801 8.454989 5.836574 4.994395 4.152286 0.963410 0.000000 3.683579 3.161386 3.161781 3.087622 3.133657 0.989144 5.603873 5.991623 2.709408 1.737383 6.302952 3.144876 2.708830 1.736742 2.676018 3.095964 0.000000 4.326519 3.799450 3.807011 3.473880 3.800694 1.559963 6.441594 6.824204 3.243688 2.295846 7.095670 3.427141 3.258861 2.309069 3.101279 3.262506 0.963079 0.000000 1.017876 1.676788 1.674837 6.304509 3.245297 4.876812 1.547555 2.063169 3.064996 3.458774 2.051374 3.638319 3.064302 3.460036 6.006358 6.798764 4.355196 5.106648 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:1.8407,.151,-.6764;1.2107,.9446,-.4714;1.2096,-.6525,-.8425;-3.6407,.4836,1.7755;.1078,-2.2626,-.3451;-2.4518,-.0278,.0419;3.3464,-.3507,1.3387;3.6162,.4865,1.7345;.1303,1.9573,-.2392;-.6726,1.4059,-.394;4.1621,-.7234,.9848;.1549,2.5769,-.9762;.1287,-1.6562,-1.0944;-.6742,-1.0928,-.9898;-3.4467,-.3642,1.3625;-4.2925,-.6465,.9977;-1.8427,.1621,-.7139;-2.4076,.3553,-1.4696;2.4241,-.0409,.1353; 2.1470731 0.7544975 0.7319074 -19.16957 -19.15334 -19.14428 -19.13987 -19.13981 -19.13531 -1.07779 -1.04281 -1.03879 -1.03065 -1.02815 -1.01263 -0.57972 -0.56585 -0.55241 -0.54970 -0.54696 -0.54465 -0.54280 -0.44974 -0.43439 -0.41846 -0.41762 -0.40326 -0.38948 -0.35340 -0.34082 -0.34026 -0.33653 -0.33396 0.00593 0.02737 0.05122 0.05643 0.08141 0.09854 0.10337 0.11784 0.12081 0.12527 0.12824 0.14458 0.15392 0.15918 0.16124 0.17426 0.17929 0.18844 0.19616 0.20464 0.20738 0.21715 0.23309 0.23723 0.24934 0.25186 0.26277 0.27044 0.28096 0.29322 0.29853 0.30066 0.33997 0.34741 0.38238 0.44072 0.45449 0.47890 0.48688 0.49265 0.49989 0.50572 0.51892 0.52722 0.55301 0.58716 0.59556 0.62904 0.64102 0.65006 0.88641 0.91657 0.91839 0.92484 0.94382 0.94869 0.96076 0.97650 0.98910 1.00611 1.01769 1.02726 1.02949 1.06534 1.07621 1.10171 1.10756 1.11855 1.14527 1.16002 1.21632 1.24393 1.26058 1.28382 1.28860 1.30049 1.31611 1.33422 1.35553 1.38981 1.41306 1.42818 1.43686 1.44545 1.50463 1.55069 1.56483 1.58262 1.59215 1.60760 1.62523 1.65454 1.66547 1.69785 1.71450 1.73889 1.81258 1.85583 1.90170 1.96265 1.96626 1.99154 2.00509 2.03415 2.03914 2.07772 2.13718 2.24079 2.25156 2.27082 2.29985 2.37849 2.40408 2.55768 2.56124 2.59296 2.61453 2.62066 2.65115 2.69471 2.71469 2.74291 2.76568 2.78599 2.80173 2.84309 3.07549 3.09087 3.09979 3.10468 3.10827 3.13021 3.14395 3.14844 3.16454 3.18173 3.26537 3.28483 3.29471 3.30121 3.31457 3.32049 3.34114 3.46658 3.63580 3.66165 3.66885 3.71008 3.74015 3.84099 3.86554 3.87426 3.88538 3.90529 3.91826 3.94233 4.94579 4.96077 4.96765 4.97562 5.02683 5.13692 5.34680 5.35976 5.38229 5.40460 5.46039 5.58233 5.59022 5.63253 5.65140 5.68454 5.75164 5.77181 49.83893 49.85561 49.87928 49.88740 49.90280 49.94584 1-A. -1.2722 2.2346 0.2820 2.5868 22.4293 -31.7752 -37.2974 -2.2576 7.1247 -3.6435 37.9770 -16.2275 -21.7496 -2.2576 7.1247 -3.6435 -14.0927 4.8316 1.0077 3.0235 6.9650 48.3671 -9.5171 24.4433 -5.8810 -0.0468 -89.3721 -259.5004 -268.7996 -23.6711 56.7208 -0.3120 -51.0000 23.6489 3.2946 -227.6790 -179.8379 -99.4697 46.1895 2.2634 -5.5707 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:-.1428,-.6168,-1.9034;-.6054,.2179,-1.5213;-.0929,-1.2682,-1.1108;.6121,2.1179,3.2552;.695,-2.3194,.5154;-.5462,.4222,2.2836;2.2918,-.0141,-2.582;2.3779,.9278,-2.7833;-1.2825,1.3518,-.7375;-1.3501,.9567,.1634;2.5524,-.4702,-3.3938;-2.1909,1.4973,-1.0318;-.1842,-2.0776,.1961;-.5219,-1.3983,.8261;.6898,1.1551,3.2796;.5858,.9224,4.2117;-1.189,.0153,1.6562;-1.9976,-.1336,2.1625;.8002,-.3716,-2.1805; 0.000000 1.027955 0.000000 1.027171 1.624631 0.000000 5.887233 5.282671 5.569915 0.000000 3.074346 3.503817 2.090555 5.215588 0.000000 4.332796 3.810770 3.818938 2.271822 3.490412 0.000000 2.598315 3.094000 3.069921 6.437330 4.178329 5.649650 0.000000 3.084489 3.316162 3.704679 6.402885 4.925196 5.871878 0.966937 0.000000 2.556045 1.535706 2.901448 4.485304 4.354035 3.245505 4.247716 4.214658 0.000000 2.864509 1.984614 2.855559 3.841559 3.878039 2.329598 4.663009 4.752089 0.986099 0.000000 3.083374 3.735227 3.584275 7.394068 4.706547 6.529222 0.966983 1.535479 5.008204 5.469945 0.000000 3.069798 2.095293 3.472098 5.159450 5.028851 3.853911 4.978130 4.926043 0.965903 1.558107 5.652369 0.000000 2.558035 2.897545 1.539915 5.253036 0.966169 3.276820 4.255195 4.947050 3.719993 3.250758 4.791679 4.279528 0.000000 2.864367 2.851121 1.988041 4.421502 1.557456 2.332134 4.631183 5.181367 3.253638 2.582840 5.302835 3.823850 0.986107 0.000000 5.540469 5.060077 5.075470 0.966263 4.439880 1.748448 6.188040 6.297591 4.479526 3.729808 7.116573 5.196538 4.552191 3.742668 0.000000 6.347798 5.897606 5.795505 1.531241 4.917678 2.291109 7.066952 7.220864 5.307463 4.487437 7.978151 5.961058 5.071315 4.251436 0.966271 0.000000 3.763651 3.236965 3.241121 3.197076 3.209595 0.986016 5.484457 5.767518 2.743156 1.772176 6.303707 3.228881 2.742600 1.769855 2.732096 3.240805 0.000000 4.495027 3.953699 3.953366 3.615803 3.839316 1.558900 6.397160 6.688222 3.335859 2.367335 7.189484 3.591783 3.306678 2.358621 3.182954 3.462411 0.965611 0.000000 1.012990 1.660627 1.657061 5.981574 3.327611 4.729765 1.585567 2.130959 3.064227 3.447053 2.133615 3.709253 3.086682 3.441130 5.670596 6.525358 4.338980 5.171621 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:1.8808,.7278,-.0071;1.2431,.7875,.797;1.2636,.7643,-.8273;-3.3124,-1.8842,.9249;.1246,.1098,-2.4536;-2.3826,-.0444,-.0301;3.0509,-1.5922,-.0043;3.0899,-1.9654,.8868;.1135,.8642,1.8346;-.6845,.8982,1.2563;3.9724,-1.5201,-.2881;.127,1.701,2.3169;.1516,.8905,-1.8851;-.6592,.8443,-1.3259;-3.1371,-1.6211,.0118;-4.0041,-1.6166,-.4148;-1.8819,.8048,-.0468;-2.546,1.5053,-.0743;2.3453,-.1723,.0085; 1.8361223 0.8106135 0.7881043 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= 3.09D-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 -5.00537767e-01 8.79170840e-01 1.10944060e-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 -0.000121468 -0.000540807 -0.000534728 0.001271984 -0.001790517 -0.001041920 -0.000257615 0.001811231 -0.002060781 0.000334498 0.004266173 -0.000504774 0.002393478 -0.001284115 0.000760162 -0.000147244 -0.000293309 0.000184745 0.000833784 0.000366523 0.001288952 0.000601492 0.003059903 -0.000701995 0.001406753 0.001723057 -0.000008874 0.000216992 -0.000904630 0.001565639 0.001122381 -0.002695509 -0.002017649 -0.003357733 0.001602489 -0.001236806 -0.000735674 -0.002100107 0.000523662 -0.000638773 0.001258577 0.000746402 0.001546685 -0.001169667 -0.000726384 -0.000541294 -0.001884038 0.003082920 0.000543110 -0.000272993 -0.001262415 -0.002385221 -0.000368616 0.001056643 -0.002086136 -0.000783646 0.000887199 0.004266173 0.001508865 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.315762050134 -459.315762614147 -0.000000564013 -459.315762618010 -0.000000003863 -459.315762619080 -0.000000001070 -459.315762619374 -0.000000000294 -459.315762619 5 4.576738157877e+02 -1.655172723919e+03 4.483496434302e+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) PT15303S Tue Jul 18 19:37:18 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 -0.722559 0.510818 0.506424 0.328651 0.312985 0.478050 -0.638300 0.336262 -0.729037 0.447670 0.338335 0.329693 -0.689784 0.433976 -0.643764 0.328860 -0.794860 0.332383 0.534196 1.00000 -19.17932 -19.15215 -19.14239 -19.13984 -19.13938 -19.13656 -1.08453 -1.03895 -1.03505 -1.02765 -1.02660 -1.01303 -0.58399 -0.57042 -0.55154 -0.55010 -0.54562 -0.54272 -0.54161 -0.44927 -0.43212 -0.41625 -0.41497 -0.40323 -0.39053 -0.35147 -0.34110 -0.33992 -0.33729 -0.33380 0.00505 0.02819 0.04970 0.05564 0.07849 0.09614 0.10553 0.11393 0.11909 0.12347 0.12823 0.14508 0.15369 0.15745 0.16023 0.17411 0.17973 0.18815 0.19648 0.20218 0.20872 0.21105 0.22835 0.23516 0.24687 0.25570 0.26158 0.26882 0.27719 0.28890 0.29041 0.29517 0.33010 0.33729 0.36912 0.43675 0.43834 0.47946 0.48946 0.49417 0.49957 0.50840 0.51558 0.52252 0.54777 0.58344 0.59131 0.62529 0.62705 0.64538 0.89104 0.92475 0.92664 0.93876 0.94785 0.96136 0.96788 0.97377 0.99137 1.00870 1.01333 1.02237 1.02965 1.05560 1.06788 1.09250 1.10106 1.10715 1.14567 1.18279 1.21759 1.24955 1.26286 1.27383 1.28405 1.29233 1.31967 1.32056 1.34629 1.37461 1.38977 1.40174 1.41591 1.44216 1.48612 1.54080 1.56024 1.57703 1.58202 1.59523 1.61222 1.63752 1.65444 1.68832 1.71124 1.74322 1.79135 1.84899 1.88858 1.96156 1.96653 1.99966 2.01257 2.03129 2.05975 2.08602 2.13992 2.22108 2.23792 2.25084 2.28940 2.35103 2.38404 2.53857 2.55391 2.56071 2.56491 2.59193 2.60369 2.65228 2.69010 2.72809 2.74269 2.78090 2.79037 2.81346 3.07988 3.09581 3.10373 3.10522 3.10670 3.12299 3.13570 3.14405 3.16383 3.18094 3.25714 3.27858 3.28711 3.29429 3.30667 3.31462 3.33402 3.47411 3.65272 3.66851 3.67112 3.70254 3.72372 3.82687 3.86010 3.86765 3.87181 3.89832 3.90496 3.92715 4.94579 4.95606 4.96133 4.96445 5.02359 5.11958 5.34115 5.35454 5.36857 5.39216 5.46139 5.58087 5.58948 5.62443 5.65506 5.66330 5.70735 5.73103 49.83119 49.84928 49.87300 49.87828 49.89473 49.93307 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 -0.680611 0.509817 0.501889 0.329278 0.324234 0.453575 -0.648426 0.337275 -0.735804 0.436514 0.341377 0.336639 -0.707551 0.429583 -0.652241 0.331312 -0.768136 0.335771 0.525504 1.00000 -5.85923829e-01 -4.79437590e-01 8.40502098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4893 -1.2186 2.1363 2.8752 15.8782 -30.6747 -31.7696 -6.8740 1.1874 3.4462 31.4003 -15.1526 -16.2476 -6.8740 1.1874 3.4462 -23.5657 4.3649 0.2585 -9.1754 -66.8975 12.5051 -0.2107 -4.5306 29.7679 -0.0763 -195.7919 -334.3591 -282.8782 -41.5287 7.6183 -27.6176 3.4792 0.9164 49.0132 -109.6567 -195.3317 -85.1638 -39.8774 8.1214 2.6398 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.3157626 9.509E-9 9.196E-5 -5.2271456,-13.3874197,18.6145653,-3.4766375,-11.9097837,3.4535754 C01 [X(H13O6)] 0.0347544 1.0483037 0.4236301 -0.000026719 -0.000005959 0.000197699 -0.000050047 -0.000131492 -0.000119588 -0.000189235 0.000054631 -0.000123815 -0.000027779 -0.000029017 -0.000002313 -0.000158484 0.000030138 0.000015554 0.000098178 0.000236122 0.000019060 0.000049975 -0.000071051 -0.000105037 0.000013467 -0.000006678 0.000035867 0.000011281 0.000016215 0.000114820 0.000002734 0.000022135 0.000015981 -0.000047061 0.000123081 0.000012081 -0.000034120 0.000012486 -0.000004814 0.000280070 -0.000125621 0.000056010 -0.000051743 0.000024556 0.000098145 0.000085549 -0.000041134 0.000070068 -0.000004904 0.000039302 -0.000075439 0.000040686 -0.000189999 -0.000120228 -0.000083664 -0.000018259 -0.000027511 0.000091818 0.000060544 -0.000056536 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:-.1428,-.6168,-1.9034;-.6054,.2179,-1.5213;-.0929,-1.2682,-1.1108;.6121,2.1179,3.2552;.695,-2.3194,.5154;-.5462,.4222,2.2836;2.2918,-.0141,-2.582;2.3779,.9278,-2.7833;-1.2825,1.3518,-.7375;-1.3501,.9567,.1634;2.5524,-.4702,-3.3938;-2.1909,1.4973,-1.0318;-.1842,-2.0776,.1961;-.5219,-1.3983,.8261;.6898,1.1551,3.2796;.5858,.9224,4.2117;-1.189,.0153,1.6562;-1.9976,-.1336,2.1625;.8002,-.3716,-2.1805; Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization basicity/ CONF39 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:-.1428,-.6168,-1.9034;-.6054,.2179,-1.5213;-.0929,-1.2682,-1.1108;.6121,2.1179,3.2552;.695,-2.3194,.5154;-.5462,.4222,2.2836;2.2918,-.0141,-2.582;2.3779,.9278,-2.7833;-1.2825,1.3518,-.7375;-1.3501,.9567,.1634;2.5524,-.4702,-3.3938;-2.1909,1.4973,-1.0318;-.1842,-2.0776,.1961;-.5219,-1.3983,.8261;.6898,1.1551,3.2796;.5858,.9224,4.2117;-1.189,.0153,1.6562;-1.9976,-.1336,2.1625;.8002,-.3716,-2.1805; Optimization basicity/ CONF39 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/CONF39/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 9 9 10 13 14 15 17 2 3 19 9 13 15 13 15 17 8 11 19 10 12 17 14 17 16 18 1.028 1.0272 1.013 1.5357 1.5399 0.9663 0.9662 1.7484 0.986 0.9669 0.967 1.5856 0.9861 0.9659 1.7722 0.9861 1.7699 0.9663 0.9656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 6 10 10 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 6 16 16 10 14 18 14 18 18 104.4694 108.9071 108.6249 105.1166 110.8627 111.0865 101.5788 111.7409 105.9143 110.9841 101.5592 105.8297 110.267 104.8111 111.8658 112.0888 112.4749 106.0208 93.6383 116.578 115.9992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 13 1 1 1 15 9 13 1 2 3 6 10 14 19 2 3 6 10 14 19 9 13 17 17 17 7 9 13 17 17 17 7 14 10 8 3 2 4 14 10 8 3 2 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.0128 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.4194 175.0501 168.2992 168.3403 179.3475 179.3034 177.8152 179.5942 175.5227 178.3411 178.5125 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 3 3 19 19 2 2 19 19 2 2 2 12 12 12 3 3 3 5 5 5 4 4 4 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 6 14 18 6 14 18 6 10 18 6 10 18 10 14 18 10 14 18 -25.4884 -142.3739 -138.39 104.7245 0.9846 -110.2445 -112.9824 135.7886 -118.2821 -7.157 -3.6692 107.4559 109.9553 -4.2281 -124.4475 -134.6895 111.1271 -9.0923 -106.2785 7.8534 127.9319 7.9281 122.0599 -117.8615 39.9848 142.0533 -89.1014 157.1756 -100.7559 28.0895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00125 0.00052 0.00078 0.00137 0.00160 0.00183 0.00443 0.00495 0.00630 0.00727 0.00792 0.00829 0.00946 0.01024 0.01039 0.01196 0.01343 0.01519 0.01652 0.01776 0.01858 0.02020 0.02250 0.02323 0.02528 0.02696 0.02785 0.03019 0.03261 0.03572 0.03911 0.04966 0.05797 0.06524 0.06704 0.07289 0.07876 0.08638 0.33387 0.33579 0.38642 0.43849 0.44483 0.45678 0.52036 0.52205 0.52230 0.52368 0.52457 0.52508 0.52576 Angle between quadratic step and forces= 68.31 degrees. 1 2 3 0.02638578 0.00056406 0.00000041 0.00054568 0.00005465 0.00005465 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 D29 D30 1.94255 1.94107 1.91427 2.90206 2.91002 1.82597 1.82579 3.30409 1.86330 1.82725 1.82733 2.99629 1.86346 1.82529 3.34893 1.86347 3.34454 1.82599 1.82474 1.82333 1.90079 1.89586 1.83463 1.93492 1.93882 1.77288 1.95025 1.84855 1.93704 1.77254 1.84708 1.92452 1.82930 1.95243 1.95632 1.96306 1.85041 1.63430 2.03467 2.02457 2.98474 2.97438 3.05520 2.93737 2.93809 3.13020 3.12943 3.10346 3.13451 3.06345 3.11264 3.11563 -0.44486 -2.48489 -2.41536 1.82779 0.01718 -1.92413 -1.97192 2.36996 -2.06441 -0.12491 -0.06404 1.87546 1.91908 -0.07379 -2.17202 -2.35078 1.93953 -0.15869 -1.85491 0.13707 2.23283 0.13837 2.13035 -2.05707 0.69787 2.47930 -1.55511 2.74323 -1.75852 0.49025 -0.00009 -0.00000 0.00019 0.00004 0.00013 -0.00003 -0.00015 -0.00000 0.00017 -0.00002 -0.00008 0.00006 -0.00009 0.00003 -0.00007 0.00006 -0.00003 -0.00008 0.00006 0.00002 -0.00002 0.00005 -0.00003 0.00002 0.00002 -0.00003 -0.00000 0.00002 0.00007 -0.00006 -0.00002 -0.00005 -0.00000 -0.00002 -0.00008 -0.00001 0.00007 0.00009 -0.00004 -0.00003 0.00004 -0.00001 -0.00001 -0.00000 -0.00004 -0.00002 -0.00011 0.00013 -0.00010 -0.00006 0.00008 0.00001 0.00007 0.00008 0.00004 0.00005 0.00005 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00004 0.00006 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00088 -0.00293 0.00085 -0.00423 0.01280 0.00000 -0.00034 -0.00022 0.00050 -0.00007 -0.00002 -0.00187 0.00063 0.00005 -0.01051 -0.00027 0.00344 -0.00012 0.00012 0.00190 0.00052 -0.00069 -0.00074 0.00030 0.00135 -0.00363 -0.00009 0.00077 0.00368 -0.00122 -0.00070 -0.00934 -0.00043 -0.00165 -0.02075 0.01860 0.00073 0.00673 -0.00806 0.00303 0.00822 -0.00703 -0.00084 -0.00170 -0.00320 0.00110 -0.00083 0.00725 0.00221 -0.00371 -0.00043 -0.00310 0.04846 0.04777 0.04634 0.04565 0.00321 0.00284 0.00141 0.00103 0.00074 -0.00149 -0.00102 -0.00324 0.01908 -0.00039 -0.00603 0.01761 -0.00186 -0.00750 0.01631 -0.00058 -0.00560 0.01903 0.00214 -0.00289 -0.00601 0.00052 0.01980 -0.01401 -0.00748 0.01180 0.00090 -0.00290 0.00085 -0.00421 0.01283 0.00000 -0.00034 -0.00022 0.00050 -0.00007 -0.00002 -0.00187 0.00061 0.00005 -0.01053 -0.00028 0.00342 -0.00012 0.00012 0.00194 0.00050 -0.00070 -0.00075 0.00029 0.00134 -0.00368 -0.00006 0.00077 0.00370 -0.00125 -0.00069 -0.00935 -0.00045 -0.00166 -0.02082 0.01865 0.00043 0.00684 -0.00816 0.00298 0.00823 -0.00701 -0.00075 -0.00175 -0.00327 0.00110 -0.00084 0.00725 0.00223 -0.00373 -0.00044 -0.00309 0.04847 0.04777 0.04634 0.04564 0.00321 0.00284 0.00140 0.00103 0.00073 -0.00149 -0.00101 -0.00324 0.01900 -0.00038 -0.00595 0.01752 -0.00186 -0.00743 0.01633 -0.00056 -0.00565 0.01904 0.00215 -0.00294 -0.00590 0.00040 0.01978 -0.01388 -0.00758 0.01180 1.94345 1.93817 1.91512 2.89785 2.92284 1.82597 1.82545 3.30387 1.86380 1.82717 1.82731 2.99442 1.86407 1.82534 3.33839 1.86319 3.34797 1.82587 1.82486 1.82527 1.90129 1.89516 1.83388 1.93521 1.94016 1.76921 1.95019 1.84933 1.94074 1.77129 1.84639 1.91517 1.82884 1.95076 1.93550 1.98171 1.85084 1.64114 2.02651 2.02755 2.99296 2.96737 3.05445 2.93562 2.93483 3.13130 3.12859 3.11071 3.13674 3.05972 3.11220 3.11254 -0.39639 -2.43712 -2.36902 1.87343 0.02040 -1.92129 -1.97051 2.37099 -2.06368 -0.12640 -0.06505 1.87222 1.93808 -0.07417 -2.17797 -2.33325 1.93768 -0.16612 -1.83858 0.13651 2.22718 0.15741 2.13250 -2.06001 0.69197 2.47970 -1.53533 2.72935 -1.76610 0.50206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000058 0.121770 0.026416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.431220e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 289.8372277910 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) -0.0134156303 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.027955 0.000000 1.027171 1.624631 0.000000 5.887233 5.282671 5.569915 0.000000 3.074346 3.503817 2.090555 5.215588 0.000000 4.332796 3.810770 3.818938 2.271822 3.490412 0.000000 2.598315 3.094000 3.069921 6.437330 4.178329 5.649650 0.000000 3.084489 3.316162 3.704679 6.402885 4.925196 5.871878 0.966937 0.000000 2.556045 1.535706 2.901448 4.485304 4.354035 3.245505 4.247716 4.214658 0.000000 2.864509 1.984614 2.855559 3.841559 3.878039 2.329598 4.663009 4.752089 0.986099 0.000000 3.083374 3.735227 3.584275 7.394068 4.706547 6.529222 0.966983 1.535479 5.008204 5.469945 0.000000 3.069798 2.095293 3.472098 5.159450 5.028851 3.853911 4.978130 4.926043 0.965903 1.558107 5.652369 0.000000 2.558035 2.897545 1.539915 5.253036 0.966169 3.276820 4.255195 4.947050 3.719993 3.250758 4.791679 4.279528 0.000000 2.864367 2.851121 1.988041 4.421502 1.557456 2.332134 4.631183 5.181367 3.253638 2.582840 5.302835 3.823850 0.986107 0.000000 5.540469 5.060077 5.075470 0.966263 4.439880 1.748448 6.188040 6.297591 4.479526 3.729808 7.116573 5.196538 4.552191 3.742668 0.000000 6.347798 5.897606 5.795505 1.531241 4.917678 2.291109 7.066952 7.220864 5.307463 4.487437 7.978151 5.961058 5.071315 4.251436 0.966271 0.000000 3.763651 3.236965 3.241121 3.197076 3.209595 0.986016 5.484457 5.767518 2.743156 1.772176 6.303707 3.228881 2.742600 1.769855 2.732096 3.240805 0.000000 4.495027 3.953699 3.953366 3.615803 3.839316 1.558900 6.397160 6.688222 3.335859 2.367335 7.189484 3.591783 3.306678 2.358621 3.182954 3.462411 0.965611 0.000000 1.012990 1.660627 1.657061 5.981574 3.327611 4.729765 1.585567 2.130959 3.064227 3.447053 2.133615 3.709253 3.086682 3.441130 5.670596 6.525358 4.338980 5.171621 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:1.8808,.7278,-.0071;1.2431,.7875,.797;1.2636,.7643,-.8273;-3.3124,-1.8842,.9249;.1246,.1098,-2.4536;-2.3826,-.0444,-.0301;3.0509,-1.5922,-.0043;3.0899,-1.9654,.8868;.1135,.8642,1.8346;-.6845,.8982,1.2563;3.9724,-1.5201,-.2881;.127,1.701,2.3169;.1516,.8905,-1.8851;-.6592,.8443,-1.3259;-3.1371,-1.6211,.0118;-4.0041,-1.6166,-.4148;-1.8819,.8048,-.0468;-2.546,1.5053,-.0743;2.3453,-.1723,.0085; 1.8361223 0.8106135 0.7881043 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= 3.09D-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 -459.315762619374 -459.315762619 1 4.576738504271e+02 -1.655172731862e+03 4.483496167341e+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= 2.26D+01 1.31D+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= 7.68D-01 1.69D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 6.04D-03 1.47D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.52D-05 4.32D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.31D-08 1.82D-05. 28 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 2.57D-11 5.00D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.77D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 316 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.104 -1.562 58.583 -0.031 0.477 61.163 58.232 -1.353 54.963 -0.018 0.496 57.640 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1284.700S Tue Jul 18 19:40:00 2023 -19.17932 -19.15215 -19.14239 -19.13984 -19.13938 -19.13656 -1.08453 -1.03896 -1.03505 -1.02765 -1.02660 -1.01304 -0.58400 -0.57042 -0.55154 -0.55010 -0.54562 -0.54272 -0.54161 -0.44927 -0.43212 -0.41625 -0.41497 -0.40323 -0.39053 -0.35147 -0.34111 -0.33992 -0.33729 -0.33380 0.00505 0.02819 0.04970 0.05564 0.07849 0.09614 0.10553 0.11393 0.11909 0.12347 0.12823 0.14508 0.15369 0.15745 0.16023 0.17411 0.17973 0.18815 0.19648 0.20218 0.20872 0.21105 0.22835 0.23516 0.24687 0.25570 0.26158 0.26882 0.27719 0.28890 0.29041 0.29517 0.33010 0.33729 0.36912 0.43675 0.43834 0.47946 0.48946 0.49416 0.49957 0.50840 0.51558 0.52252 0.54777 0.58344 0.59131 0.62529 0.62705 0.64538 0.89104 0.92475 0.92664 0.93876 0.94785 0.96136 0.96788 0.97377 0.99137 1.00870 1.01333 1.02237 1.02965 1.05560 1.06788 1.09250 1.10106 1.10715 1.14567 1.18279 1.21759 1.24954 1.26286 1.27382 1.28405 1.29233 1.31967 1.32056 1.34629 1.37461 1.38977 1.40174 1.41591 1.44216 1.48612 1.54080 1.56024 1.57703 1.58202 1.59523 1.61222 1.63752 1.65444 1.68832 1.71124 1.74322 1.79135 1.84899 1.88858 1.96156 1.96653 1.99966 2.01257 2.03129 2.05975 2.08602 2.13992 2.22108 2.23792 2.25084 2.28940 2.35103 2.38404 2.53857 2.55391 2.56071 2.56491 2.59193 2.60369 2.65228 2.69010 2.72809 2.74269 2.78090 2.79037 2.81346 3.07988 3.09581 3.10373 3.10522 3.10670 3.12299 3.13570 3.14405 3.16383 3.18094 3.25713 3.27858 3.28711 3.29429 3.30667 3.31462 3.33402 3.47411 3.65272 3.66851 3.67112 3.70254 3.72372 3.82687 3.86010 3.86765 3.87181 3.89832 3.90496 3.92715 4.94579 4.95606 4.96133 4.96445 5.02359 5.11958 5.34115 5.35454 5.36857 5.39216 5.46139 5.58087 5.58948 5.62443 5.65506 5.66330 5.70735 5.73103 49.83119 49.84928 49.87300 49.87828 49.89473 49.93307 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 -0.680611 0.509818 0.501889 0.329278 0.324235 0.453575 -0.648428 0.337276 -0.735805 0.436514 0.341378 0.336640 -0.707552 0.429583 -0.652241 0.331312 -0.768137 0.335771 0.525504 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.856600 0.030226 0.037349 0.046265 0.008349 0.021210 1.00000 -5.85924368e-01 -4.79437816e-01 8.40502690e-01 6.21035979e+01 -1.56248363e+00 5.85833164e+01 -3.07864528e-02 4.76792030e-01 6.11625488e+01 -143.9652 -28.3696 -9.7200 0.0012 0.0015 0.0017 12.2916 24.7434 30.8957 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 -143.7573 22.7706 26.8131 42.3324 65.3987 81.1396 116.6556 165.5043 181.3714 192.0090 262.6815 265.3780 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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:-.1428,-.6168,-1.9034;-.6054,.2179,-1.5213;-.0929,-1.2682,-1.1108;.6121,2.1179,3.2552;.695,-2.3194,.5154;-.5462,.4222,2.2836;2.2918,-.0141,-2.582;2.3779,.9278,-2.7833;-1.2825,1.3518,-.7375;-1.3501,.9567,.1634;2.5524,-.4702,-3.3938;-2.1909,1.4973,-1.0318;-.1842,-2.0776,.1961;-.5219,-1.3983,.8261;.6898,1.1551,3.2796;.5858,.9224,4.2117;-1.189,.0153,1.6562;-1.9976,-.1336,2.1625;.8002,-.3716,-2.1805; 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:-.1428,-.6168,-1.9034;-.6054,.2179,-1.5213;-.0929,-1.2682,-1.1108;.6121,2.1179,3.2552;.695,-2.3194,.5154;-.5462,.4222,2.2836;2.2918,-.0141,-2.582;2.3779,.9278,-2.7833;-1.2825,1.3518,-.7375;-1.3501,.9567,.1634;2.5524,-.4702,-3.3938;-2.1909,1.4973,-1.0318;-.1842,-2.0776,.1961;-.5219,-1.3983,.8261;.6898,1.1551,3.2796;.5858,.9224,4.2117;-1.189,.0153,1.6562;-1.9976,-.1336,2.1625;.8002,-.3716,-2.1805; 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/ CONF39 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 30 289.8372277910 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) -0.0134156303 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027955 0.000000 1.027171 1.624631 0.000000 5.887233 5.282671 5.569915 0.000000 3.074346 3.503817 2.090555 5.215588 0.000000 4.332796 3.810770 3.818938 2.271822 3.490412 0.000000 2.598315 3.094000 3.069921 6.437330 4.178329 5.649650 0.000000 3.084489 3.316162 3.704679 6.402885 4.925196 5.871878 0.966937 0.000000 2.556045 1.535706 2.901448 4.485304 4.354035 3.245505 4.247716 4.214658 0.000000 2.864509 1.984614 2.855559 3.841559 3.878039 2.329598 4.663009 4.752089 0.986099 0.000000 3.083374 3.735227 3.584275 7.394068 4.706547 6.529222 0.966983 1.535479 5.008204 5.469945 0.000000 3.069798 2.095293 3.472098 5.159450 5.028851 3.853911 4.978130 4.926043 0.965903 1.558107 5.652369 0.000000 2.558035 2.897545 1.539915 5.253036 0.966169 3.276820 4.255195 4.947050 3.719993 3.250758 4.791679 4.279528 0.000000 2.864367 2.851121 1.988041 4.421502 1.557456 2.332134 4.631183 5.181367 3.253638 2.582840 5.302835 3.823850 0.986107 0.000000 5.540469 5.060077 5.075470 0.966263 4.439880 1.748448 6.188040 6.297591 4.479526 3.729808 7.116573 5.196538 4.552191 3.742668 0.000000 6.347798 5.897606 5.795505 1.531241 4.917678 2.291109 7.066952 7.220864 5.307463 4.487437 7.978151 5.961058 5.071315 4.251436 0.966271 0.000000 3.763651 3.236965 3.241121 3.197076 3.209595 0.986016 5.484457 5.767518 2.743156 1.772176 6.303707 3.228881 2.742600 1.769855 2.732096 3.240805 0.000000 4.495027 3.953699 3.953366 3.615803 3.839316 1.558900 6.397160 6.688222 3.335859 2.367335 7.189484 3.591783 3.306678 2.358621 3.182954 3.462411 0.965611 0.000000 1.012990 1.660627 1.657061 5.981574 3.327611 4.729765 1.585567 2.130959 3.064227 3.447053 2.133615 3.709253 3.086682 3.441130 5.670596 6.525358 4.338980 5.171621 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:1.8808,.7278,-.0071;1.2431,.7875,.797;1.2636,.7643,-.8273;-3.3124,-1.8842,.9249;.1246,.1098,-2.4536;-2.3826,-.0444,-.0301;3.0509,-1.5922,-.0043;3.0899,-1.9654,.8868;.1135,.8642,1.8346;-.6845,.8982,1.2563;3.9724,-1.5201,-.2881;.127,1.701,2.3169;.1516,.8905,-1.8851;-.6592,.8443,-1.3259;-3.1371,-1.6211,.0118;-4.0041,-1.6166,-.4148;-1.8819,.8048,-.0468;-2.546,1.5053,-.0743;2.3453,-.1723,.0085; 1.8361223 0.8106135 0.7881043 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= 3.09D-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= 216 215 215 215 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.315762619379 -459.315762619 1 4.576737999140e+02 -1.655172717849e+03 4.483496532339e+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. PT43.500S Tue Jul 18 19:40:06 2023 -19.17932 -19.15215 -19.14239 -19.13984 -19.13938 -19.13656 -1.08453 -1.03895 -1.03505 -1.02765 -1.02660 -1.01303 -0.58399 -0.57042 -0.55154 -0.55010 -0.54562 -0.54272 -0.54161 -0.44927 -0.43212 -0.41625 -0.41497 -0.40323 -0.39053 -0.35147 -0.34110 -0.33992 -0.33729 -0.33380 0.00505 0.02819 0.04970 0.05564 0.07849 0.09614 0.10553 0.11393 0.11909 0.12347 0.12823 0.14508 0.15369 0.15745 0.16023 0.17411 0.17973 0.18815 0.19648 0.20218 0.20872 0.21105 0.22835 0.23516 0.24687 0.25570 0.26158 0.26882 0.27719 0.28890 0.29041 0.29517 0.33010 0.33729 0.36912 0.43675 0.43834 0.47946 0.48946 0.49417 0.49957 0.50840 0.51558 0.52252 0.54777 0.58344 0.59131 0.62529 0.62705 0.64538 0.89104 0.92475 0.92664 0.93876 0.94785 0.96136 0.96788 0.97377 0.99137 1.00870 1.01333 1.02237 1.02965 1.05560 1.06788 1.09250 1.10106 1.10715 1.14567 1.18279 1.21759 1.24955 1.26286 1.27383 1.28405 1.29233 1.31967 1.32056 1.34629 1.37461 1.38977 1.40174 1.41591 1.44216 1.48612 1.54080 1.56024 1.57703 1.58202 1.59523 1.61222 1.63752 1.65444 1.68832 1.71124 1.74322 1.79135 1.84899 1.88858 1.96156 1.96653 1.99966 2.01257 2.03129 2.05975 2.08602 2.13992 2.22108 2.23792 2.25084 2.28940 2.35103 2.38404 2.53857 2.55391 2.56071 2.56491 2.59193 2.60369 2.65228 2.69010 2.72810 2.74269 2.78090 2.79037 2.81346 3.07988 3.09581 3.10373 3.10522 3.10670 3.12299 3.13570 3.14405 3.16383 3.18094 3.25714 3.27858 3.28711 3.29429 3.30667 3.31462 3.33402 3.47411 3.65272 3.66851 3.67112 3.70254 3.72372 3.82687 3.86010 3.86765 3.87181 3.89832 3.90496 3.92715 4.94579 4.95606 4.96133 4.96445 5.02359 5.11958 5.34115 5.35454 5.36857 5.39216 5.46139 5.58087 5.58948 5.62443 5.65506 5.66330 5.70735 5.73103 49.83119 49.84928 49.87300 49.87828 49.89473 49.93308 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 -0.680610 0.509817 0.501889 0.329278 0.324234 0.453575 -0.648426 0.337275 -0.735804 0.436514 0.341377 0.336639 -0.707551 0.429582 -0.652241 0.331312 -0.768136 0.335771 0.525504 1.00000 -1.4893 -1.2186 2.1363 2.8752 15.8782 -30.6747 -31.7696 -6.8740 1.1874 3.4462 31.4002 -15.1526 -16.2476 -6.8740 1.1874 3.4462 -23.5658 4.3649 0.2585 -9.1754 -66.8975 12.5051 -0.2107 -4.5306 29.7679 -0.0763 -195.7924 -334.3592 -282.8783 -41.5286 7.6183 -27.6176 3.4792 0.9164 49.0132 -109.6568 -195.3317 -85.1638 -39.8774 8.1214 2.6398 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF39 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3157626 RMSD=9.197e-09 Dipole=0.0347545,1.0483035,0.4236301 Quadrupole=-5.2271444,-13.3874161,18.6145605,-3.4766374,-11.909782,3.4535759 PG=C01 [X(H13O6)] 0 -0.1428306618 -0.6167872923 -1.9034386209 0 -0.6054021482 0.2178755487 -1.5212648064 0 -0.0929488068 -1.2681677829 -1.1107876716 0 0.6121143362 2.1178812189 3.2551613476 0 0.6949942876 -2.3193770544 0.5154120251 0 -0.546206138 0.4221607786 2.283565152 0 2.2918108397 -0.0140516908 -2.5820206168 0 2.3779427256 0.9277835482 -2.7832532674 0 -1.2824669917 1.3517800223 -0.737532707 0 -1.3501375749 0.9567074024 0.1634280557 0 2.552434725 -0.4702321654 -3.3938282235 0 -2.190862265 1.4973310958 -1.0318146403 0 -0.1842292455 -2.0776000797 0.1960501344 0 -0.5218542326 -1.3982693103 0.8260709779 0 0.6898442891 1.1550600539 3.2796107363 0 0.5857547632 0.9224312151 4.2116666962 0 -1.1889609441 0.0153146897 1.6562135754 0 -1.9976125569 -0.1336485007 2.1624714875 0 0.8001703438 -0.3715698377 -2.1805072125 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:-.1428,-.6168,-1.9034;-.6054,.2179,-1.5213;-.0929,-1.2682,-1.1108;.6121,2.1179,3.2552;.695,-2.3194,.5154;-.5462,.4222,2.2836;2.2918,-.0141,-2.582;2.3779,.9278,-2.7833;-1.2825,1.3518,-.7375;-1.3501,.9567,.1634;2.5524,-.4702,-3.3938;-2.1909,1.4973,-1.0318;-.1842,-2.0776,.1961;-.5219,-1.3983,.8261;.6898,1.1551,3.2796;.5858,.9224,4.2117;-1.189,.0153,1.6562;-1.9976,-.1336,2.1625;.8002,-.3716,-2.1805; 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/ CONF39 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 30 289.8372277910 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) -0.0134156303 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027955 0.000000 1.027171 1.624631 0.000000 5.887233 5.282671 5.569915 0.000000 3.074346 3.503817 2.090555 5.215588 0.000000 4.332796 3.810770 3.818938 2.271822 3.490412 0.000000 2.598315 3.094000 3.069921 6.437330 4.178329 5.649650 0.000000 3.084489 3.316162 3.704679 6.402885 4.925196 5.871878 0.966937 0.000000 2.556045 1.535706 2.901448 4.485304 4.354035 3.245505 4.247716 4.214658 0.000000 2.864509 1.984614 2.855559 3.841559 3.878039 2.329598 4.663009 4.752089 0.986099 0.000000 3.083374 3.735227 3.584275 7.394068 4.706547 6.529222 0.966983 1.535479 5.008204 5.469945 0.000000 3.069798 2.095293 3.472098 5.159450 5.028851 3.853911 4.978130 4.926043 0.965903 1.558107 5.652369 0.000000 2.558035 2.897545 1.539915 5.253036 0.966169 3.276820 4.255195 4.947050 3.719993 3.250758 4.791679 4.279528 0.000000 2.864367 2.851121 1.988041 4.421502 1.557456 2.332134 4.631183 5.181367 3.253638 2.582840 5.302835 3.823850 0.986107 0.000000 5.540469 5.060077 5.075470 0.966263 4.439880 1.748448 6.188040 6.297591 4.479526 3.729808 7.116573 5.196538 4.552191 3.742668 0.000000 6.347798 5.897606 5.795505 1.531241 4.917678 2.291109 7.066952 7.220864 5.307463 4.487437 7.978151 5.961058 5.071315 4.251436 0.966271 0.000000 3.763651 3.236965 3.241121 3.197076 3.209595 0.986016 5.484457 5.767518 2.743156 1.772176 6.303707 3.228881 2.742600 1.769855 2.732096 3.240805 0.000000 4.495027 3.953699 3.953366 3.615803 3.839316 1.558900 6.397160 6.688222 3.335859 2.367335 7.189484 3.591783 3.306678 2.358621 3.182954 3.462411 0.965611 0.000000 1.012990 1.660627 1.657061 5.981574 3.327611 4.729765 1.585567 2.130959 3.064227 3.447053 2.133615 3.709253 3.086682 3.441130 5.670596 6.525358 4.338980 5.171621 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:1.8808,.7278,-.0071;1.2431,.7875,.797;1.2636,.7643,-.8273;-3.3124,-1.8842,.9249;.1246,.1098,-2.4536;-2.3826,-.0444,-.0301;3.0509,-1.5922,-.0043;3.0899,-1.9654,.8868;.1135,.8642,1.8346;-.6845,.8982,1.2563;3.9724,-1.5201,-.2881;.127,1.701,2.3169;.1516,.8905,-1.8851;-.6592,.8443,-1.3259;-3.1371,-1.6211,.0118;-4.0041,-1.6166,-.4148;-1.8819,.8048,-.0468;-2.546,1.5053,-.0743;2.3453,-.1723,.0085; 1.8361223 0.8106135 0.7881043 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= 3.09D-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= 216 215 215 215 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.315762619379 -459.315762619 1 4.576737999140e+02 -1.655172717849e+03 4.483496532339e+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. PT244.700S Tue Jul 18 19:40:41 2023 -19.17932 -19.15215 -19.14239 -19.13984 -19.13938 -19.13656 -1.08453 -1.03895 -1.03505 -1.02765 -1.02660 -1.01303 -0.58399 -0.57042 -0.55154 -0.55010 -0.54562 -0.54272 -0.54161 -0.44927 -0.43212 -0.41625 -0.41497 -0.40323 -0.39053 -0.35147 -0.34110 -0.33992 -0.33729 -0.33380 0.00505 0.02819 0.04970 0.05564 0.07849 0.09614 0.10553 0.11393 0.11909 0.12347 0.12823 0.14508 0.15369 0.15745 0.16023 0.17411 0.17973 0.18815 0.19648 0.20218 0.20872 0.21105 0.22835 0.23516 0.24687 0.25570 0.26158 0.26882 0.27719 0.28890 0.29041 0.29517 0.33010 0.33729 0.36912 0.43675 0.43834 0.47946 0.48946 0.49417 0.49957 0.50840 0.51558 0.52252 0.54777 0.58344 0.59131 0.62529 0.62705 0.64538 0.89104 0.92475 0.92664 0.93876 0.94785 0.96136 0.96788 0.97377 0.99137 1.00870 1.01333 1.02237 1.02965 1.05560 1.06788 1.09250 1.10106 1.10715 1.14567 1.18279 1.21759 1.24955 1.26286 1.27383 1.28405 1.29233 1.31967 1.32056 1.34629 1.37461 1.38977 1.40174 1.41591 1.44216 1.48612 1.54080 1.56024 1.57703 1.58202 1.59523 1.61222 1.63752 1.65444 1.68832 1.71124 1.74322 1.79135 1.84899 1.88858 1.96156 1.96653 1.99966 2.01257 2.03129 2.05975 2.08602 2.13992 2.22108 2.23792 2.25084 2.28940 2.35103 2.38404 2.53857 2.55391 2.56071 2.56491 2.59193 2.60369 2.65228 2.69010 2.72810 2.74269 2.78090 2.79037 2.81346 3.07988 3.09581 3.10373 3.10522 3.10670 3.12299 3.13570 3.14405 3.16383 3.18094 3.25714 3.27858 3.28711 3.29429 3.30667 3.31462 3.33402 3.47411 3.65272 3.66851 3.67112 3.70254 3.72372 3.82687 3.86010 3.86765 3.87181 3.89832 3.90496 3.92715 4.94579 4.95606 4.96133 4.96445 5.02359 5.11958 5.34115 5.35454 5.36857 5.39216 5.46139 5.58087 5.58948 5.62443 5.65506 5.66330 5.70735 5.73103 49.83119 49.84928 49.87300 49.87828 49.89473 49.93308 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 -0.680610 0.509817 0.501889 0.329278 0.324234 0.453575 -0.648426 0.337275 -0.735804 0.436514 0.341377 0.336639 -0.707551 0.429582 -0.652241 0.331312 -0.768136 0.335771 0.525504 1.00000 -1.4893 -1.2186 2.1363 2.8752 15.8782 -30.6747 -31.7696 -6.8740 1.1874 3.4462 31.4002 -15.1526 -16.2476 -6.8740 1.1874 3.4462 -23.5658 4.3649 0.2585 -9.1754 -66.8975 12.5051 -0.2107 -4.5306 29.7679 -0.0763 -195.7924 -334.3592 -282.8783 -41.5286 7.6183 -27.6176 3.4792 0.9164 49.0132 -109.6568 -195.3317 -85.1638 -39.8774 8.1214 2.6398 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/CONF39 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3157626 RMSD=9.197e-09 Dipole=0.0347545,1.0483035,0.4236301 Quadrupole=-5.2271444,-13.3874161,18.6145605,-3.4766374,-11.909782,3.4535759 PG=C01 [X(H13O6)] 0 -0.1428306618 -0.6167872923 -1.9034386209 0 -0.6054021482 0.2178755487 -1.5212648064 0 -0.0929488068 -1.2681677829 -1.1107876716 0 0.6121143362 2.1178812189 3.2551613476 0 0.6949942876 -2.3193770544 0.5154120251 0 -0.546206138 0.4221607786 2.283565152 0 2.2918108397 -0.0140516908 -2.5820206168 0 2.3779427256 0.9277835482 -2.7832532674 0 -1.2824669917 1.3517800223 -0.737532707 0 -1.3501375749 0.9567074024 0.1634280557 0 2.552434725 -0.4702321654 -3.3938282235 0 -2.190862265 1.4973310958 -1.0318146403 0 -0.1842292455 -2.0776000797 0.1960501344 0 -0.5218542326 -1.3982693103 0.8260709779 0 0.6898442891 1.1550600539 3.2796107363 0 0.5857547632 0.9224312151 4.2116666962 0 -1.1889609441 0.0153146897 1.6562135754 0 -1.9976125569 -0.1336485007 2.1624714875 0 0.8001703438 -0.3715698377 -2.1805072125 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:-.1428,-.6168,-1.9034;-.6054,.2179,-1.5213;-.0929,-1.2682,-1.1108;.6121,2.1179,3.2552;.695,-2.3194,.5154;-.5462,.4222,2.2836;2.2918,-.0141,-2.582;2.3779,.9278,-2.7833;-1.2825,1.3518,-.7375;-1.3501,.9567,.1634;2.5524,-.4702,-3.3938;-2.1909,1.4973,-1.0318;-.1842,-2.0776,.1961;-.5219,-1.3983,.8261;.6898,1.1551,3.2796;.5858,.9224,4.2117;-1.189,.0153,1.6562;-1.9976,-.1336,2.1625;.8002,-.3716,-2.1805; 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/ CONF39 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 30 289.8372277910 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) -0.0134156303 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027955 0.000000 1.027171 1.624631 0.000000 5.887233 5.282671 5.569915 0.000000 3.074346 3.503817 2.090555 5.215588 0.000000 4.332796 3.810770 3.818938 2.271822 3.490412 0.000000 2.598315 3.094000 3.069921 6.437330 4.178329 5.649650 0.000000 3.084489 3.316162 3.704679 6.402885 4.925196 5.871878 0.966937 0.000000 2.556045 1.535706 2.901448 4.485304 4.354035 3.245505 4.247716 4.214658 0.000000 2.864509 1.984614 2.855559 3.841559 3.878039 2.329598 4.663009 4.752089 0.986099 0.000000 3.083374 3.735227 3.584275 7.394068 4.706547 6.529222 0.966983 1.535479 5.008204 5.469945 0.000000 3.069798 2.095293 3.472098 5.159450 5.028851 3.853911 4.978130 4.926043 0.965903 1.558107 5.652369 0.000000 2.558035 2.897545 1.539915 5.253036 0.966169 3.276820 4.255195 4.947050 3.719993 3.250758 4.791679 4.279528 0.000000 2.864367 2.851121 1.988041 4.421502 1.557456 2.332134 4.631183 5.181367 3.253638 2.582840 5.302835 3.823850 0.986107 0.000000 5.540469 5.060077 5.075470 0.966263 4.439880 1.748448 6.188040 6.297591 4.479526 3.729808 7.116573 5.196538 4.552191 3.742668 0.000000 6.347798 5.897606 5.795505 1.531241 4.917678 2.291109 7.066952 7.220864 5.307463 4.487437 7.978151 5.961058 5.071315 4.251436 0.966271 0.000000 3.763651 3.236965 3.241121 3.197076 3.209595 0.986016 5.484457 5.767518 2.743156 1.772176 6.303707 3.228881 2.742600 1.769855 2.732096 3.240805 0.000000 4.495027 3.953699 3.953366 3.615803 3.839316 1.558900 6.397160 6.688222 3.335859 2.367335 7.189484 3.591783 3.306678 2.358621 3.182954 3.462411 0.965611 0.000000 1.012990 1.660627 1.657061 5.981574 3.327611 4.729765 1.585567 2.130959 3.064227 3.447053 2.133615 3.709253 3.086682 3.441130 5.670596 6.525358 4.338980 5.171621 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:1.8808,.7278,-.0071;1.2431,.7875,.797;1.2636,.7643,-.8273;-3.3124,-1.8842,.9249;.1246,.1098,-2.4536;-2.3826,-.0444,-.0301;3.0509,-1.5922,-.0043;3.0899,-1.9654,.8868;.1135,.8642,1.8346;-.6845,.8982,1.2563;3.9724,-1.5201,-.2881;.127,1.701,2.3169;.1516,.8905,-1.8851;-.6592,.8443,-1.3259;-3.1371,-1.6211,.0118;-4.0041,-1.6166,-.4148;-1.8819,.8048,-.0468;-2.546,1.5053,-.0743;2.3453,-.1723,.0085; 1.8361223 0.8106135 0.7881043 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= 2.07D-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= 380 380 380 380 380 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.320764771318 -459.332419246988 -0.011654475670 -459.332465099799 -0.000045852811 -459.332474365470 -0.000009265671 -459.332479229955 -0.000004864484 -459.332479267354 -0.000000037399 -459.332479296417 -0.000000029063 -459.332479296446 -0.000000000029 -459.332479296518 -0.000000000071 -459.332479297 9 4.576347839457e+02 -1.655221686205e+03 4.484209208806e+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. PT435.600S Tue Jul 18 19:41:36 2023 -19.17892 -19.15184 -19.14208 -19.13974 -19.13929 -19.13631 -1.08361 -1.03796 -1.03415 -1.02669 -1.02559 -1.01213 -0.58295 -0.56949 -0.55041 -0.54911 -0.54470 -0.54162 -0.54064 -0.44928 -0.43215 -0.41643 -0.41515 -0.40352 -0.39077 -0.35184 -0.34142 -0.34024 -0.33755 -0.33401 0.00401 0.02717 0.04849 0.05390 0.07675 0.09453 0.10393 0.11224 0.11745 0.12232 0.12691 0.14383 0.15283 0.15634 0.15848 0.17315 0.17808 0.18702 0.19450 0.20094 0.20579 0.20906 0.22588 0.23199 0.24222 0.25187 0.25922 0.26646 0.27286 0.28547 0.28728 0.29152 0.32323 0.32915 0.35672 0.40594 0.42800 0.46510 0.46894 0.47413 0.47921 0.48478 0.49127 0.49590 0.50862 0.51739 0.52392 0.55790 0.56931 0.57414 0.58498 0.59057 0.62417 0.63837 0.65523 0.67685 0.68742 0.70345 0.72207 0.73737 0.74267 0.75844 0.76971 0.79045 0.81704 0.82525 0.82960 0.83321 0.84109 0.84872 0.86576 0.87597 0.88965 0.90302 0.91844 0.92934 0.93382 0.95337 0.95811 0.97970 0.99247 0.99933 1.00740 1.01647 1.02082 1.03114 1.04967 1.05898 1.06933 1.08572 1.09889 1.11187 1.12886 1.13549 1.14175 1.16055 1.16462 1.18542 1.19215 1.19819 1.20796 1.22160 1.22507 1.23481 1.26853 1.29831 1.30944 1.32500 1.34070 1.36803 1.38849 1.40250 1.42699 1.43947 1.46382 1.47018 1.49157 1.51443 1.52775 1.54742 1.56269 1.57272 1.58084 1.59670 1.63249 1.64062 1.65991 1.68706 1.69506 1.70995 1.74441 1.78290 1.82065 1.88203 1.92810 1.94794 1.99134 2.13559 2.17404 2.21050 2.22589 2.24354 2.39493 2.64876 2.67390 2.69414 2.70836 2.72057 2.75035 2.75992 2.78015 2.82194 2.85461 2.88244 2.92069 2.94450 3.04434 3.05916 3.10342 3.11654 3.12977 3.14479 3.17662 3.20890 3.22676 3.24401 3.26030 3.26735 3.30087 3.31653 3.32951 3.33733 3.35602 3.37605 3.38134 3.39538 3.40909 3.44221 3.45912 3.46931 3.47846 3.50423 3.54020 3.55145 3.57677 3.58427 3.65548 3.65884 3.78174 3.79542 3.87754 3.92880 3.96616 3.97550 3.98869 4.00018 4.01417 4.02276 4.03015 4.03231 4.06794 4.13928 4.17229 4.19077 4.21743 4.22225 4.22601 4.31207 4.32886 4.34526 4.36765 4.40952 4.55087 4.55567 4.61453 4.64115 4.64867 4.67657 4.74622 4.75685 4.80353 4.82708 4.86092 4.87380 4.88956 5.01710 5.06487 5.07886 5.09611 5.10482 5.11496 5.12405 5.14406 5.14742 5.18068 5.20480 5.20875 5.21563 5.26526 5.27396 5.28152 5.29444 5.32848 5.37739 5.37833 5.39342 5.40577 5.42360 5.43533 5.44611 5.46018 5.47657 5.51130 5.54612 5.55259 5.56784 5.57384 5.57874 5.58308 5.59189 5.61288 5.64724 5.66393 5.70622 5.71751 5.72091 5.72316 5.74490 5.80538 5.84030 5.88929 5.92129 6.75065 6.75155 6.90695 6.93450 6.96407 6.96742 6.97207 6.98149 6.98718 6.99718 7.01721 7.03081 7.12531 14.36265 14.36784 14.37207 14.37496 14.38427 14.38642 14.39032 14.39608 14.40180 14.40561 14.40736 14.41621 14.42560 14.43386 14.44892 14.45682 14.47612 14.49869 14.63809 14.64200 14.66057 14.67283 14.67613 14.86513 14.87436 15.04019 15.04169 15.04923 15.05175 15.06376 49.94444 49.95469 49.98459 50.00456 50.02624 50.06232 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 -0.846926 0.629770 0.614674 0.306865 0.290586 0.509446 -0.635223 0.309004 -0.827887 0.521645 0.312666 0.303035 -0.804466 0.522463 -0.627830 0.307105 -0.790734 0.295049 0.610760 1.00000 -1.2862 -1.1867 2.0246 2.6761 14.9094 -30.3258 -31.3640 -6.6470 1.1357 3.2945 30.5028 -14.7323 -15.7705 -6.6470 1.1357 3.2945 -21.4893 4.6401 0.3506 -8.6523 -64.9498 11.3517 0.2953 -4.2466 28.6844 -0.0938 -215.6452 -333.1427 -279.6360 -41.1860 7.4651 -27.2470 3.1761 0.7387 47.2900 -111.9459 -195.4909 -84.0079 -38.0494 7.8873 3.1374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF39water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3324793 RMSD=5.198e-09 Dipole=0.0573353,0.9887653,0.3571609 Quadrupole=-5.1154254,-12.9650271,18.0804525,-3.3560019,-11.5661829,3.3742686 PG=C01 [X(H13O6)] 0 -0.1428306618 -0.6167872923 -1.9034386209 0 -0.6054021482 0.2178755487 -1.5212648064 0 -0.0929488068 -1.2681677829 -1.1107876716 0 0.6121143362 2.1178812189 3.2551613476 0 0.6949942876 -2.3193770544 0.5154120251 0 -0.546206138 0.4221607786 2.283565152 0 2.2918108397 -0.0140516908 -2.5820206168 0 2.3779427256 0.9277835482 -2.7832532674 0 -1.2824669917 1.3517800223 -0.737532707 0 -1.3501375749 0.9567074024 0.1634280557 0 2.552434725 -0.4702321654 -3.3938282235 0 -2.190862265 1.4973310958 -1.0318146403 0 -0.1842292455 -2.0776000797 0.1960501344 0 -0.5218542326 -1.3982693103 0.8260709779 0 0.6898442891 1.1550600539 3.2796107363 0 0.5857547632 0.9224312151 4.2116666962 0 -1.1889609441 0.0153146897 1.6562135754 0 -1.9976125569 -0.1336485007 2.1624714875 0 0.8001703438 -0.3715698377 -2.1805072125