Gaussian 16 GINC-CIBELES2-228 LAMSABHI Optimization 6Agua-solo CONF41 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.6587,-1.5325,1.5887;-2.4239,-2.108,1.6319;-1.9497,-.7436,1.0891;-.2685,2.5854,1.1991;2.5519,1.9591,-1.0356;-.7617,-1.3513,-1.1843;-2.0736,.4724,-.206;-1.4077,1.1902,-.0463;2.2567,-1.0386,-.7327;2.7609,-1.5559,-.1033;-2.8783,.9137,-.4797;1.3527,-1.4375,-.7481;2.1566,1.5615,-.2586;2.2107,.5838,-.4039;-.3042,2.3653,.2663;.6165,2.0822,.0327;-.228,-2.0113,-.7311;-.609,-2.012,.1692; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212875/Gau-26286.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212875/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF41 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 6Agua-solo CONF41 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 3 4 5 6 7 7 8 9 9 9 12 13 13 15 17 2 3 18 7 15 13 17 8 11 15 10 12 14 17 14 16 16 18 0.9584 0.9781 1.8295 1.7808 0.9591 0.9582 0.9622 0.992 0.9577 1.6421 0.9581 0.9882 1.656 1.6817 0.9899 1.6516 0.9912 0.9776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 3 3 8 10 10 12 5 5 14 4 4 8 6 6 12 1 1 1 1 3 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 18 3 18 18 7 8 11 11 12 14 14 14 16 16 8 16 16 12 18 18 17 105.6585 109.6137 89.181 160.5547 109.2867 125.5129 106.064 105.8857 114.4012 111.9085 105.5633 113.3854 112.8427 111.9883 105.0782 112.0192 106.4086 102.5966 112.0768 159.7207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 A25 A26 A27 A28 7 9 9 13 7 9 9 13 8 12 14 16 8 12 14 16 15 17 13 15 15 17 13 15 9 4 1 1 9 4 1 1 -1 -1 -1 -1 -2 -2 -2 -2 179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.879 180.2018 177.4797 181.7708 179.7649 183.5657 177.0213 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 18 2 3 1 1 3 3 11 11 10 10 12 12 10 10 14 14 5 5 14 14 6 12 1 1 1 1 3 3 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 17 3 3 18 18 7 7 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 18 18 7 7 17 17 8 11 4 16 4 16 5 16 5 16 6 18 6 18 4 8 4 8 1 1 -114.4699 -4.3098 96.7118 -9.6357 -88.2188 144.2 -40.9886 76.4312 96.4207 -146.1595 119.696 -117.2194 -119.3445 3.7401 165.8512 55.3231 41.4227 -69.1054 -131.2136 108.2823 108.147 -12.3571 -4.6446 109.1205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 284.6627349594 18 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= 204 RedAO= T EigKep= 5.46D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 28 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00123 0.00170 0.00328 0.00453 0.00603 0.00895 0.01265 0.01347 0.01487 0.01639 0.01834 0.01938 0.02215 0.02336 0.02495 0.03330 0.03391 0.04111 0.04703 0.06128 0.06819 0.07367 0.07560 0.08134 0.09435 0.09719 0.10382 0.10675 0.12642 0.13180 0.14095 0.14977 0.15365 0.15841 0.20140 0.47552 0.48077 0.49130 0.49635 0.51397 0.51646 0.54505 0.55750 0.55844 0.55917 0.56052 0.60653 -3.02827015e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.81586 1.84264 3.74076 3.56205 1.81700 1.81646 1.83618 1.87537 1.81688 3.17256 1.81572 1.86877 3.22225 3.24566 1.86718 3.21381 1.86905 1.83784 1.86051 2.27491 1.56319 2.69002 1.94414 2.24026 1.85799 1.86127 2.13801 1.94727 1.85285 2.08800 1.97802 2.06592 1.84868 1.97540 1.91193 1.77549 2.04495 2.51951 3.07742 3.03509 3.07847 3.07923 3.14223 3.08338 3.22361 3.13303 -2.59394 -0.28453 2.03915 0.09110 -1.42467 2.51518 -0.58283 1.58053 1.95697 -2.16285 1.90432 -2.08564 -2.14733 0.14589 2.78339 0.79892 0.41355 -1.57092 -2.17949 1.83523 1.89985 -0.36861 -0.14347 1.94011 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00035 -0.00013 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00014 -0.00000 -0.00000 0.00003 0.00007 -0.00000 0.00007 -0.00002 0.00002 -0.00001 -0.00006 0.00006 0.00002 0.00018 -0.00011 -0.00001 -0.00002 -0.00003 -0.00016 0.00001 0.00011 0.00000 0.00006 -0.00001 -0.00016 -0.00015 -0.00006 -0.00011 0.00009 -0.00007 0.00013 0.00019 0.00010 -0.00017 0.00000 -0.00003 -0.00014 0.00045 0.00041 0.00013 0.00011 -0.00064 -0.00074 -0.00043 -0.00052 -0.00035 -0.00044 -0.00011 0.00007 -0.00032 -0.00013 -0.00049 -0.00027 -0.00032 -0.00011 0.00066 0.00069 0.00049 0.00052 -0.00009 -0.00038 -0.00000 0.00000 -0.00013 0.00015 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00014 -0.00001 0.00001 0.00018 -0.00011 -0.00003 0.00006 -0.00002 0.00002 -0.00002 -0.00011 -0.00001 -0.00001 0.00007 -0.00006 0.00001 -0.00001 -0.00006 0.00006 0.00002 -0.00010 0.00009 -0.00009 0.00002 -0.00007 -0.00009 -0.00004 -0.00009 0.00006 -0.00005 0.00005 -0.00012 -0.00011 -0.00002 -0.00014 -0.00018 0.00005 0.00018 0.00005 -0.00019 -0.00012 -0.00025 -0.00030 0.00031 0.00017 0.00033 0.00019 0.00021 0.00023 0.00014 0.00015 -0.00029 -0.00014 -0.00030 -0.00014 -0.00023 -0.00005 -0.00025 -0.00006 0.00012 -0.00007 -0.00000 0.00002 -0.00048 0.00002 -0.00001 -0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00021 -0.00004 -0.00004 0.00013 -0.00003 0.00004 -0.00003 -0.00017 0.00005 0.00001 0.00025 -0.00017 0.00001 -0.00004 -0.00010 -0.00009 0.00003 0.00001 0.00010 -0.00003 0.00001 -0.00024 -0.00025 -0.00010 -0.00021 0.00015 -0.00012 0.00018 0.00007 -0.00001 -0.00019 -0.00014 -0.00021 -0.00008 0.00063 0.00046 -0.00006 -0.00001 -0.00089 -0.00104 -0.00012 -0.00034 -0.00003 -0.00025 0.00010 0.00030 -0.00018 0.00002 -0.00078 -0.00041 -0.00062 -0.00025 0.00042 0.00064 0.00024 0.00046 0.00003 -0.00046 1.81586 1.84265 3.74029 3.56207 1.81699 1.81645 1.83621 1.87536 1.81688 3.17256 1.81571 1.86878 3.22246 3.24562 1.86714 3.21394 1.86902 1.83788 1.86048 2.27475 1.56325 2.69002 1.94439 2.24009 1.85799 1.86123 2.13792 1.94718 1.85288 2.08801 1.97812 2.06589 1.84869 1.97516 1.91169 1.77539 2.04474 2.51966 3.07730 3.03527 3.07854 3.07922 3.14204 3.08324 3.22340 3.13295 -2.59331 -0.28407 2.03909 0.09109 -1.42556 2.51414 -0.58296 1.58019 1.95694 -2.16310 1.90442 -2.08535 -2.14751 0.14591 2.78260 0.79851 0.41293 -1.57117 -2.17907 1.83587 1.90009 -0.36816 -0.14345 1.93965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001416 0.000418 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.512773e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 5 6 7 7 8 9 9 9 12 13 13 15 17 2 3 18 7 15 13 17 8 11 15 10 12 14 17 14 16 16 18 0.9609 0.9751 1.9795 1.885 0.9615 0.9612 0.9717 0.9924 0.9615 1.6788 0.9608 0.9889 1.7051 1.7175 0.9881 1.7007 0.9891 0.9725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 3 3 8 10 10 12 5 5 14 4 4 8 6 6 12 1 1 1 1 3 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 18 3 18 18 7 8 11 11 12 14 14 14 16 16 8 16 16 12 18 18 17 106.5995 130.343 89.5644 154.1266 111.3913 128.3575 106.4548 106.6428 122.499 111.5705 106.1604 119.6333 113.332 118.3683 105.9218 113.1822 109.5457 101.7283 117.1669 144.3572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 7 9 9 13 7 9 9 8 12 14 16 8 12 14 15 17 13 15 15 17 13 9 4 1 1 9 4 1 -1 -1 -1 -1 -2 -2 -2 176.3231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.8978 176.3834 176.427 180.0363 176.6647 184.6993 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 18 2 3 1 1 3 3 11 11 10 10 12 12 10 10 14 14 5 5 14 14 6 1 1 1 1 3 3 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 3 3 18 18 7 7 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 18 7 7 17 17 8 11 4 16 4 16 5 16 5 16 6 18 6 18 4 8 4 8 1 -148.6218 -16.3021 116.8347 5.2196 -81.6275 144.1093 -33.3939 90.558 112.126 -123.9221 109.1095 -119.4986 -123.0329 8.359 159.4762 45.7746 23.6945 -90.0071 -124.8757 105.1511 108.8532 -21.12 -8.2204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0128876823 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.6588,-1.5325,1.5887;-2.4239,-2.108,1.6319;-1.9497,-.7436,1.0891;-.2685,2.5854,1.1991;2.5519,1.9591,-1.0356;-.7617,-1.3513,-1.1843;-2.0736,.4725,-.206;-1.4077,1.1902,-.0463;2.2567,-1.0386,-.7327;2.7609,-1.5559,-.1033;-2.8783,.9137,-.4797;1.3527,-1.4375,-.7481;2.1566,1.5615,-.2586;2.2107,.5838,-.4039;-.3042,2.3653,.2663;.6165,2.0822,.0327;-.228,-2.0113,-.7311;-.609,-2.012,.1692; 0.000000 0.958411 0.000000 0.978090 1.543123 0.000000 4.363677 5.182791 3.731038 0.000000 6.066965 6.958152 5.664201 3.652481 0.000000 2.920141 3.356581 2.636090 4.628330 4.686241 0.000000 2.722683 3.187411 1.780843 3.114031 4.928819 2.450340 0.000000 3.185820 3.837628 2.307037 2.189860 4.153089 2.858575 0.991986 0.000000 4.578637 5.351945 4.593446 4.820969 3.027394 3.067948 4.616472 4.343525 0.000000 4.732556 5.495296 4.926607 5.293753 3.642540 3.690383 5.243742 4.992124 0.958106 0.000000 3.427783 3.714337 2.463763 3.524812 5.557802 3.179122 0.957730 1.557904 5.499437 6.167772 0.000000 3.812956 4.514064 3.842190 4.754295 3.613537 2.160581 3.959892 3.875127 0.988243 1.553360 4.847811 0.000000 5.248080 6.166072 4.898088 3.009031 0.958173 4.225841 4.368417 3.589850 2.644855 3.179215 5.081238 3.143215 0.000000 4.839618 5.733234 4.615167 3.566828 1.551447 3.631638 4.290279 3.686223 1.656021 2.229648 5.100271 2.222681 0.989910 0.000000 4.333198 5.135059 3.612464 0.959082 3.165000 4.015820 2.633751 1.642052 4.375253 4.990737 3.047923 4.270307 2.641440 3.153998 0.000000 4.545716 5.418389 3.960546 1.548157 2.214120 3.894768 3.143961 2.213389 3.607677 4.225227 3.720425 3.679617 1.651649 2.230981 0.991152 0.000000 2.767298 3.227253 2.807922 4.985691 4.856443 0.962174 3.138609 3.479961 2.668339 3.087911 3.955121 1.681711 4.321424 3.576188 4.489496 4.248909 0.000000 1.829507 2.332984 2.062184 4.723622 5.216540 1.513826 2.908300 3.307303 3.158012 3.411513 3.759067 2.240438 4.538855 3.875192 4.388978 4.275794 0.977565 0.000000 H12O6 C1 1 C1 1 C1 1 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.4983,-.3365,1.1164;-3.4303,-.4995,.9631;-2.2598,.4064,.5266;.7089,2.6196,.9846;3.3375,.4572,-.3402;-1.0041,-1.0254,-1.296;-1.4935,1.3225,-.7944;-.6266,1.688,-.4797;1.6089,-2.008,-.0238;1.6494,-2.5842,.7406;-1.9084,2.0224,-1.2997;.6552,-1.9635,-.2788;2.6334,.4077,.3078;2.2545,-.5026,.2194;.7921,2.2888,.0882;1.4979,1.5945,.1341;-.9646,-1.7693,-.6871;-1.4988,-1.4547,.0687; 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0.000000 0.960912 0.000000 0.975081 1.552250 0.000000 4.557680 5.314341 3.977914 0.000000 6.431013 7.374837 6.032819 3.775905 0.000000 2.790133 3.528500 2.421986 4.326540 4.658140 0.000000 2.794877 3.390365 1.884957 3.245218 4.989511 1.998492 0.000000 3.268241 3.978265 2.429505 2.297170 4.267528 2.456146 0.992402 0.000000 4.851490 5.757282 4.846730 4.868525 3.104641 3.127802 4.568071 4.351172 0.000000 5.104659 5.977073 5.271020 5.458228 3.776031 3.778738 5.280370 5.089664 0.960838 0.000000 3.542844 3.974605 2.593600 3.730037 5.487602 2.663455 0.961454 1.565183 5.332072 6.101577 0.000000 4.032897 4.906067 4.036711 4.759899 3.678073 2.238460 3.872201 3.836154 0.988910 1.563786 4.648365 0.000000 5.596131 6.545736 5.247358 3.091613 0.961231 4.103958 4.395152 3.655507 2.690102 3.328639 5.008263 3.163528 0.000000 5.212007 6.169952 4.981151 3.643643 1.558503 3.598250 4.323486 3.759128 1.705142 2.364585 5.022273 2.263918 0.988067 0.000000 4.450296 5.245103 3.777953 0.961514 3.285783 3.679884 2.669963 1.678845 4.383680 5.095537 3.106903 4.231553 2.688499 3.194406 0.000000 4.764387 5.644553 4.212329 1.557085 2.330845 3.646240 3.173774 2.259221 3.648962 4.364140 3.708588 3.680197 1.700674 2.280269 0.989061 0.000000 2.827262 3.568970 2.793299 4.873516 4.871887 0.971662 2.878680 3.268620 2.701826 3.168253 3.603846 1.717531 4.289057 3.597975 4.314508 4.138798 0.000000 1.979528 2.702710 2.199991 4.878207 5.449248 1.508024 2.919572 3.367737 3.270528 3.557884 3.721267 2.328321 4.744916 4.099007 4.477072 4.426689 0.972541 0.000000 H12O6 C1 1 C1 1 C1 1 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.7552,-.3477,1.0408;-3.7135,-.3378,1.1109;-2.5132,.372,.429;.6947,2.6304,1.0871;3.4699,.4999,-.333;-.9605,-.7423,-1.0587;-1.4404,1.1901,-.8874;-.6438,1.625,-.4861;1.6848,-2.0155,.0204;1.7566,-2.7082,.6823;-1.7164,1.7493,-1.6191;.7269,-1.9477,-.2158;2.7315,.449,.2803;2.3908,-.4768,.2242;.7492,2.2634,.2;1.5033,1.6236,.2169;-.8998,-1.6286,-.6651;-1.5554,-1.5721,.0511; 1.7204159 1.1515661 0.7895011 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 7.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -4.64540785e-01 5.83925126e-01 -5.84985492e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.003496953 -0.000757162 0.000027442 -0.003007759 -0.001957861 0.001793681 -0.001712963 0.001770908 -0.000849718 0.000191288 0.001817793 0.002957309 0.002562611 0.001803083 -0.002587381 -0.003288397 0.002575178 -0.001870208 0.001274088 -0.004402208 0.000132446 0.000442650 0.001862249 -0.000375253 0.000805250 0.001900212 -0.001040639 0.002447139 -0.002623871 0.001637547 -0.003081519 0.001425334 -0.001495048 -0.000897196 -0.001821065 0.000087836 -0.001149063 0.000919339 0.001484924 0.000727155 -0.000921035 -0.000652991 -0.001291504 -0.000157539 -0.001065327 0.001145471 0.000271412 0.000408426 0.002122673 -0.001129500 -0.000860275 -0.000786878 -0.000575266 0.002267229 0.004402208 0.001784781 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.841324850158 -458.841325387732 -0.000000537573 -458.841325381899 0.000000005833 -458.841325398247 -0.000000016348 -458.841325398393 -0.000000000146 -458.841325398407 -0.000000000014 -458.841325398 6 4.573815949343e+02 -1.650220751975e+03 4.517382383113e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT4898.400S Fri Sep 30 02:30:43 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.638908 0.262232 0.378715 0.261260 0.266396 0.289826 -0.772995 0.461887 -0.719134 0.268343 0.293722 0.454204 -0.707926 0.439353 -0.701697 0.442400 -0.645039 0.367361 -0.00000 -19.13661 -19.12776 -19.12554 -19.12361 -19.12010 -19.11415 -1.03153 -1.02061 -1.01727 -1.01009 -1.00352 -0.99642 -0.55323 -0.54401 -0.54048 -0.53926 -0.53221 -0.51785 -0.43982 -0.42880 -0.40841 -0.39035 -0.38222 -0.36017 -0.33510 -0.32636 -0.32241 -0.32166 -0.31826 -0.30836 0.00132 0.02928 0.03980 0.05269 0.06392 0.09194 0.11185 0.11813 0.12115 0.12535 0.13769 0.15150 0.16124 0.16259 0.17692 0.18608 0.19802 0.20025 0.20622 0.20917 0.22137 0.22871 0.23816 0.24692 0.25231 0.26258 0.27433 0.28540 0.29851 0.30455 0.31120 0.31928 0.33883 0.34540 0.38562 0.42305 0.48394 0.49228 0.49631 0.50673 0.52365 0.55335 0.56355 0.58772 0.59712 0.61760 0.62278 0.62803 0.89232 0.92876 0.94342 0.94834 0.96193 0.98422 0.98919 1.00300 1.01179 1.02747 1.03482 1.04584 1.04721 1.07598 1.07764 1.08433 1.09383 1.13157 1.19853 1.22262 1.26128 1.27448 1.28788 1.30042 1.31185 1.32104 1.32144 1.33794 1.36358 1.38243 1.39223 1.40394 1.41997 1.43935 1.45413 1.51339 1.55252 1.57459 1.60324 1.61168 1.63086 1.64215 1.70667 1.72414 1.76840 1.77422 1.80890 1.85243 2.01432 2.01896 2.02446 2.02849 2.03307 2.13953 2.20425 2.26400 2.30702 2.31390 2.32124 2.34217 2.44017 2.46470 2.48104 2.49453 2.50310 2.57868 2.64717 2.67964 2.69607 2.72767 2.73832 2.79535 3.07053 3.09385 3.11099 3.11609 3.12486 3.13195 3.13277 3.15178 3.15870 3.16870 3.18361 3.20673 3.29546 3.30545 3.30956 3.31076 3.31872 3.39000 3.65789 3.68526 3.69644 3.71299 3.72358 3.75049 3.88169 3.88505 3.89569 3.90722 3.91527 3.93214 4.96506 4.97005 4.97251 4.98246 4.98711 5.00965 5.34756 5.36888 5.38354 5.40544 5.42733 5.45543 5.64023 5.64643 5.65658 5.66271 5.66860 5.67475 49.85516 49.87095 49.87474 49.89993 49.91399 49.92436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.626969 0.270033 0.354124 0.266882 0.269283 0.333704 -0.769989 0.455220 -0.716777 0.273226 0.293300 0.441305 -0.703832 0.432549 -0.699254 0.437730 -0.651394 0.340857 0.00000 -4.22018892e-01 6.28668943e-01 5.63008971e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0727 1.5979 0.1431 1.9299 -29.0873 -38.4383 -39.4050 -4.1524 0.4431 -4.6471 6.5563 -2.7948 -3.7615 -4.1524 0.4431 -4.6471 -26.1486 -2.7453 -6.8055 0.6821 5.4768 -6.6571 -0.5566 11.9571 20.9793 1.4634 -633.5640 -564.4432 -138.8819 11.2779 -78.2524 -42.7008 -22.7954 18.1337 -10.0876 -248.2209 -174.8721 -99.2103 -34.2538 30.9963 -14.2029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8413254 8.512E-9 9.185E-6 6.2078729,-2.9098877,-3.2979851,0.1255667,-1.0070528,-3.0910878 C01 [X(H12O6)] -0.6139688 0.3567079 0.2688795 0.000005274 -0.000004331 -0.000005246 0.000002038 0.000001912 -0.000002680 -0.000010709 -0.000005741 0.000013111 -0.000002523 -0.000003481 -0.000002526 -0.000006315 0.000000152 0.000004648 -0.000003169 0.000010881 0.000001970 0.000008993 0.000008721 -0.000005600 0.000005086 0.000008918 -0.000001682 0.000000227 -0.000014333 -0.000001644 -0.000004964 0.000004982 -0.000001045 -0.000000267 -0.000005436 0.000003591 -0.000005259 -0.000003758 0.000004653 0.000003692 -0.000028010 -0.000007082 0.000009318 0.000035144 0.000001738 0.000008928 0.000001398 -0.000001570 -0.000018266 0.000005952 0.000001099 0.000009648 -0.000016410 -0.000012296 -0.000001731 0.000003440 0.000010560 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8648,-1.6512,1.6174;-2.6594,-2.0921,1.9296;-2.1596,-.8811,1.0971;-.2247,2.5889,1.2951;2.6205,2.0504,-1.1281;-.8129,-1.0896,-.9052;-2.0084,.3883,-.2882;-1.4005,1.1305,-.0343;2.3111,-1.0179,-.7696;2.8753,-1.6195,-.2768;-2.7088,.7791,-.8184;1.3982,-1.3967,-.7391;2.2042,1.6395,-.3654;2.3015,.6643,-.4911;-.2893,2.3208,.374;.6332,2.1067,.0885;-.2557,-1.8582,-.6981;-.6172,-2.1391,.1599; Gaussian 16 GINC-CIBELES2-228 LAMSABHI Optimization 6Agua-solo CONF41 gas EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8648,-1.6512,1.6174;-2.6594,-2.0921,1.9296;-2.1596,-.8811,1.0971;-.2247,2.5889,1.2951;2.6205,2.0504,-1.1281;-.8129,-1.0896,-.9052;-2.0084,.3883,-.2882;-1.4005,1.1305,-.0343;2.3111,-1.0179,-.7696;2.8753,-1.6195,-.2768;-2.7088,.7791,-.8184;1.3982,-1.3967,-.7391;2.2042,1.6395,-.3654;2.3015,.6643,-.4911;-.2893,2.3208,.374;.6332,2.1067,.0885;-.2557,-1.8582,-.6981;-.6172,-2.1391,.1599; Optimization 6Agua-solo CONF41 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF41/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 5 6 7 7 8 9 9 9 12 13 13 15 17 2 3 18 7 15 13 17 8 11 15 10 12 14 17 14 16 16 18 0.9609 0.9751 1.9795 1.885 0.9615 0.9612 0.9717 0.9924 0.9615 1.6788 0.9608 0.9889 1.7051 1.7175 0.9881 1.7007 0.9891 0.9725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 3 3 8 10 10 12 5 5 14 4 4 8 6 6 12 1 1 1 1 3 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 18 3 18 18 7 8 11 11 12 14 14 14 16 16 8 16 16 12 18 18 17 106.5995 130.343 89.5644 154.1266 111.3913 128.3575 106.4548 106.6428 122.499 111.5705 106.1604 119.6333 113.332 118.3683 105.9218 113.1822 109.5457 101.7283 117.1669 144.3572 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 7 9 9 13 7 9 9 13 8 12 14 16 8 12 14 16 15 17 13 15 15 17 13 15 9 4 1 1 9 4 1 1 -1 -1 -1 -1 -2 -2 -2 -2 176.3231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.8978 176.3834 176.427 180.0363 176.6647 184.6993 179.5094 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 18 2 3 1 1 3 3 11 11 10 10 12 12 10 10 14 14 5 5 14 14 6 12 1 1 1 1 3 3 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 17 3 3 18 18 7 7 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 18 18 7 7 17 17 8 11 4 16 4 16 5 16 5 16 6 18 6 18 4 8 4 8 1 1 -148.6218 -16.3021 116.8347 5.2196 -81.6275 144.1093 -33.3939 90.558 112.126 -123.9221 109.1095 -119.4986 -123.0329 8.359 159.4762 45.7746 23.6945 -90.0071 -124.8757 105.1511 108.8532 -21.12 -8.2204 111.16 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00030 0.00053 0.00080 0.00134 0.00151 0.00246 0.00345 0.00444 0.00474 0.00528 0.00709 0.00842 0.00895 0.01072 0.01207 0.01487 0.01572 0.01735 0.01796 0.01843 0.02107 0.02154 0.02321 0.02463 0.02567 0.02712 0.02826 0.03369 0.04705 0.07027 0.07237 0.07459 0.07782 0.08427 0.10001 0.12341 0.42765 0.44227 0.44345 0.45299 0.48983 0.49156 0.49978 0.54176 0.54247 0.54276 0.54363 0.54405 Angle between quadratic step and forces= 75.40 degrees. 1 2 3 0.00214159 0.00000218 0.00000000 0.00000163 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.81586 1.84264 3.74076 3.56205 1.81700 1.81646 1.83618 1.87537 1.81688 3.17256 1.81572 1.86877 3.22225 3.24566 1.86718 3.21381 1.86905 1.83784 1.86051 2.27491 1.56319 2.69002 1.94414 2.24026 1.85799 1.86127 2.13801 1.94727 1.85285 2.08800 1.97802 2.06592 1.84868 1.97540 1.91193 1.77549 2.04495 2.51951 3.07742 3.03509 3.07847 3.07923 3.14223 3.08338 3.22361 3.13303 -2.59394 -0.28453 2.03915 0.09110 -1.42467 2.51518 -0.58283 1.58053 1.95697 -2.16285 1.90432 -2.08564 -2.14733 0.14589 2.78339 0.79892 0.41355 -1.57092 -2.17949 1.83523 1.89985 -0.36861 -0.14347 1.94011 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00041 0.00122 -0.00001 -0.00001 0.00005 0.00001 0.00000 -0.00012 -0.00001 0.00003 0.00057 -0.00009 -0.00008 0.00025 -0.00005 0.00002 -0.00003 -0.00004 0.00037 -0.00035 0.00182 -0.00113 -0.00004 -0.00005 -0.00063 0.00019 0.00005 -0.00006 0.00068 0.00011 0.00004 -0.00088 -0.00063 -0.00012 -0.00053 0.00002 -0.00016 -0.00012 -0.00021 -0.00016 -0.00051 -0.00006 -0.00027 0.00005 0.00185 0.00194 0.00036 0.00008 -0.00306 -0.00419 -0.00021 -0.00082 0.00019 -0.00042 0.00253 0.00307 0.00188 0.00243 -0.00481 -0.00390 -0.00398 -0.00307 0.00020 0.00069 -0.00046 0.00002 0.00001 -0.00114 -0.00000 -0.00003 -0.00041 0.00122 -0.00001 -0.00001 0.00005 0.00001 0.00000 -0.00012 -0.00001 0.00003 0.00057 -0.00009 -0.00008 0.00025 -0.00005 0.00002 -0.00003 -0.00004 0.00037 -0.00035 0.00182 -0.00113 -0.00004 -0.00005 -0.00063 0.00019 0.00005 -0.00006 0.00068 0.00011 0.00004 -0.00088 -0.00063 -0.00012 -0.00054 0.00002 -0.00016 -0.00012 -0.00021 -0.00016 -0.00051 -0.00006 -0.00027 0.00005 0.00185 0.00194 0.00036 0.00008 -0.00306 -0.00419 -0.00021 -0.00082 0.00019 -0.00042 0.00253 0.00307 0.00188 0.00243 -0.00481 -0.00390 -0.00398 -0.00307 0.00020 0.00069 -0.00046 0.00002 0.00001 -0.00114 1.81586 1.84260 3.74036 3.56327 1.81699 1.81645 1.83622 1.87538 1.81688 3.17243 1.81571 1.86880 3.22283 3.24557 1.86709 3.21406 1.86900 1.83786 1.86048 2.27487 1.56356 2.68967 1.94596 2.23913 1.85795 1.86122 2.13739 1.94746 1.85290 2.08793 1.97870 2.06603 1.84872 1.97452 1.91130 1.77537 2.04441 2.51953 3.07725 3.03497 3.07826 3.07908 3.14172 3.08332 3.22335 3.13308 -2.59209 -0.28259 2.03951 0.09117 -1.42773 2.51099 -0.58304 1.57971 1.95716 -2.16327 1.90685 -2.08257 -2.14545 0.14832 2.77858 0.79502 0.40957 -1.57399 -2.17929 1.83592 1.89939 -0.36859 -0.14346 1.93896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.007613 0.002141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.760468e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 282.2722373606 18 18 18 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) -0.0126440294 0.000000 0.960912 0.000000 0.975081 1.552250 0.000000 4.557680 5.314341 3.977914 0.000000 6.431013 7.374837 6.032819 3.775905 0.000000 2.790133 3.528500 2.421986 4.326540 4.658140 0.000000 2.794877 3.390365 1.884957 3.245218 4.989511 1.998492 0.000000 3.268241 3.978265 2.429505 2.297170 4.267528 2.456146 0.992402 0.000000 4.851490 5.757282 4.846730 4.868525 3.104641 3.127802 4.568071 4.351172 0.000000 5.104659 5.977073 5.271020 5.458228 3.776031 3.778738 5.280370 5.089664 0.960838 0.000000 3.542844 3.974605 2.593600 3.730037 5.487602 2.663455 0.961454 1.565183 5.332072 6.101577 0.000000 4.032897 4.906067 4.036711 4.759899 3.678073 2.238460 3.872201 3.836154 0.988910 1.563786 4.648365 0.000000 5.596131 6.545736 5.247358 3.091613 0.961231 4.103958 4.395152 3.655507 2.690102 3.328639 5.008263 3.163528 0.000000 5.212007 6.169952 4.981151 3.643643 1.558503 3.598250 4.323486 3.759128 1.705142 2.364585 5.022273 2.263918 0.988067 0.000000 4.450296 5.245103 3.777953 0.961514 3.285783 3.679884 2.669963 1.678845 4.383680 5.095537 3.106903 4.231553 2.688499 3.194406 0.000000 4.764387 5.644553 4.212329 1.557085 2.330845 3.646240 3.173774 2.259221 3.648962 4.364140 3.708588 3.680197 1.700674 2.280269 0.989061 0.000000 2.827262 3.568970 2.793299 4.873516 4.871887 0.971662 2.878680 3.268620 2.701826 3.168253 3.603846 1.717531 4.289057 3.597975 4.314508 4.138798 0.000000 1.979528 2.702710 2.199991 4.878207 5.449248 1.508024 2.919572 3.367737 3.270528 3.557884 3.721267 2.328321 4.744916 4.099007 4.477072 4.426689 0.972541 0.000000 H12O6 C1 1 C1 1 C1 1 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.7552,-.3477,1.0408;-3.7135,-.3378,1.1109;-2.5132,.372,.429;.6947,2.6304,1.0871;3.4699,.4999,-.333;-.9605,-.7423,-1.0587;-1.4404,1.1901,-.8874;-.6438,1.625,-.4861;1.6848,-2.0155,.0204;1.7566,-2.7082,.6823;-1.7164,1.7493,-1.6191;.7269,-1.9477,-.2158;2.7315,.449,.2803;2.3908,-.4768,.2242;.7492,2.2634,.2;1.5033,1.6236,.2169;-.8998,-1.6286,-.6651;-1.5554,-1.5721,.0511; 1.7204159 1.1515661 0.7895011 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= 204 RedAO= T EigKep= 7.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.841325398414 -458.841325398 1 4.573815937125e+02 -1.650220723146e+03 4.517382107041e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5491 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929618. 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= 20910 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.62D+01 1.07D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.30D+00 1.70D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.12D-02 1.37D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.51D-05 8.73D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.12D-08 2.05D-05. 25 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 2.63D-11 4.64D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.57D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 298 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.484 -0.707 53.889 -0.069 -0.395 46.535 63.160 -0.593 60.474 -0.487 -1.797 57.477 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1177.800S Fri Sep 30 02:33:23 2022 -19.13661 -19.12776 -19.12554 -19.12361 -19.12010 -19.11415 -1.03153 -1.02061 -1.01727 -1.01009 -1.00352 -0.99642 -0.55323 -0.54401 -0.54048 -0.53926 -0.53221 -0.51785 -0.43982 -0.42880 -0.40841 -0.39035 -0.38222 -0.36017 -0.33510 -0.32636 -0.32241 -0.32166 -0.31826 -0.30836 0.00132 0.02928 0.03980 0.05269 0.06392 0.09194 0.11185 0.11813 0.12115 0.12535 0.13769 0.15150 0.16124 0.16259 0.17692 0.18608 0.19802 0.20025 0.20622 0.20917 0.22137 0.22871 0.23816 0.24692 0.25231 0.26258 0.27433 0.28540 0.29851 0.30455 0.31120 0.31928 0.33883 0.34540 0.38562 0.42305 0.48394 0.49228 0.49631 0.50673 0.52365 0.55335 0.56355 0.58772 0.59712 0.61760 0.62278 0.62803 0.89232 0.92876 0.94342 0.94834 0.96193 0.98422 0.98919 1.00300 1.01179 1.02747 1.03482 1.04584 1.04721 1.07598 1.07764 1.08433 1.09383 1.13157 1.19853 1.22262 1.26128 1.27448 1.28788 1.30042 1.31185 1.32104 1.32144 1.33794 1.36358 1.38243 1.39223 1.40394 1.41997 1.43935 1.45413 1.51339 1.55252 1.57459 1.60324 1.61168 1.63086 1.64215 1.70667 1.72414 1.76840 1.77422 1.80890 1.85243 2.01432 2.01896 2.02446 2.02849 2.03307 2.13953 2.20425 2.26400 2.30702 2.31390 2.32124 2.34217 2.44017 2.46470 2.48104 2.49453 2.50310 2.57868 2.64717 2.67964 2.69607 2.72767 2.73832 2.79535 3.07053 3.09385 3.11099 3.11609 3.12486 3.13195 3.13277 3.15178 3.15870 3.16870 3.18361 3.20673 3.29546 3.30545 3.30956 3.31076 3.31872 3.39000 3.65789 3.68526 3.69644 3.71299 3.72358 3.75049 3.88169 3.88505 3.89569 3.90722 3.91527 3.93214 4.96506 4.97005 4.97251 4.98246 4.98711 5.00965 5.34756 5.36888 5.38354 5.40544 5.42733 5.45543 5.64023 5.64643 5.65658 5.66271 5.66860 5.67475 49.85516 49.87095 49.87474 49.89993 49.91399 49.92436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.626969 0.270033 0.354124 0.266882 0.269283 0.333704 -0.769989 0.455220 -0.716777 0.273226 0.293300 0.441305 -0.703832 0.432549 -0.699254 0.437730 -0.651394 0.340857 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.002812 -0.021469 -0.002245 -0.002000 0.005358 0.023167 -0.00000 -4.22019114e-01 6.28668945e-01 5.63010494e-02 5.74837720e+01 -7.07009870e-01 5.38891558e+01 -6.94615481e-02 -3.94557477e-01 4.65345153e+01 -4.8576 -3.7713 -2.6355 -0.0015 -0.0014 -0.0014 28.3066 38.0028 51.9045 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3051 38.0025 51.9041 66.2736 73.2739 135.5087 166.4975 189.0741 194.6477 198.9120 237.7410 246.5429 268.1429 302.0616 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0.333121e+00 -0.477398 -1.099250 22 0.319955e+00 -0.494911 -1.139574 23 0.299098e+00 -0.524187 -1.206986 0.799640e+06 5.902894 13.591917 1 0.783249e+01 0.893900 2.058280 2 0.596820e+01 0.775843 1.786446 3 0.451330e+01 0.654495 1.507030 4 0.365341e+01 0.562699 1.295661 5 0.335749e+01 0.526014 1.211193 6 0.208334e+01 0.318761 0.733974 7 0.181086e+01 0.257884 0.593800 8 0.167100e+01 0.222976 0.513420 9 0.164176e+01 0.215310 0.495770 10 0.162058e+01 0.209670 0.482783 11 0.146521e+01 0.165900 0.382000 12 0.143740e+01 0.157579 0.362838 13 0.137775e+01 0.139171 0.320453 14 0.130341e+01 0.115081 0.264984 15 0.128546e+01 0.109058 0.251116 16 0.127034e+01 0.103919 0.239283 17 0.125673e+01 0.099243 0.228516 18 0.120352e+01 0.080455 0.185254 19 0.113721e+01 0.055840 0.128577 20 0.112199e+01 0.049989 0.115104 21 0.110081e+01 0.041711 0.096044 22 0.109361e+01 0.038862 0.089483 23 0.108263e+01 0.034481 0.079395 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.693954e+06 5.841330 13.450160 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0727 1.5979 0.1431 1.9299 -29.0873 -38.4383 -39.4050 -4.1524 0.4431 -4.6471 6.5563 -2.7948 -3.7615 -4.1524 0.4431 -4.6471 -26.1486 -2.7453 -6.8055 0.6821 5.4768 -6.6571 -0.5566 11.9571 20.9793 1.4634 -633.5641 -564.4432 -138.8819 11.2779 -78.2524 -42.7008 -22.7954 18.1337 -10.0876 -248.2209 -174.8721 -99.2103 -34.2538 30.9963 -14.2029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8413254 1.644E-9 9.19E-6 0.1492989 0.1644517 -458.6768737 -458.6759295 -458.7341799 6.2078725,-2.9098865,-3.2979861,0.1255656,-1.0070522,-3.0910883 C01 [X(H12O6)] -0.6139689 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0.000008701 -0.000005618 0.000005112 0.000008942 -0.000001672 0.000000239 -0.000014336 -0.000001641 -0.000004968 0.000004987 -0.000001049 -0.000000264 -0.000005442 0.000003596 -0.000005268 -0.000003759 0.000004654 0.000003702 -0.000028010 -0.000007084 0.000009314 0.000035145 0.000001736 0.000008928 0.000001406 -0.000001532 -0.000018271 0.000005952 0.000001104 0.000009675 -0.000016442 -0.000012305 -0.000001735 0.000003436 0.000010576 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8648,-1.6512,1.6174;-2.6594,-2.0921,1.9296;-2.1596,-.8811,1.0971;-.2247,2.5889,1.2951;2.6205,2.0504,-1.1281;-.8129,-1.0896,-.9052;-2.0084,.3883,-.2882;-1.4005,1.1305,-.0343;2.3111,-1.0179,-.7696;2.8753,-1.6195,-.2768;-2.7088,.7791,-.8184;1.3982,-1.3967,-.7391;2.2042,1.6395,-.3654;2.3015,.6643,-.4911;-.2893,2.3208,.374;.6332,2.1067,.0885;-.2557,-1.8582,-.6981;-.6172,-2.1391,.1599; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8648,-1.6512,1.6174;-2.6594,-2.0921,1.9296;-2.1596,-.8811,1.0971;-.2247,2.5889,1.2951;2.6205,2.0504,-1.1281;-.8129,-1.0896,-.9052;-2.0084,.3883,-.2882;-1.4005,1.1305,-.0343;2.3111,-1.0179,-.7696;2.8753,-1.6195,-.2768;-2.7088,.7791,-.8184;1.3982,-1.3967,-.7391;2.2042,1.6395,-.3654;2.3015,.6643,-.4911;-.2893,2.3208,.374;.6332,2.1067,.0885;-.2557,-1.8582,-.6981;-.6172,-2.1391,.1599; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF41 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 282.2722373606 18 18 18 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) -0.0126440294 0.000000 0.960912 0.000000 0.975081 1.552250 0.000000 4.557680 5.314341 3.977914 0.000000 6.431013 7.374837 6.032819 3.775905 0.000000 2.790133 3.528500 2.421986 4.326540 4.658140 0.000000 2.794877 3.390365 1.884957 3.245218 4.989511 1.998492 0.000000 3.268241 3.978265 2.429505 2.297170 4.267528 2.456146 0.992402 0.000000 4.851490 5.757282 4.846730 4.868525 3.104641 3.127802 4.568071 4.351172 0.000000 5.104659 5.977073 5.271020 5.458228 3.776031 3.778738 5.280370 5.089664 0.960838 0.000000 3.542844 3.974605 2.593600 3.730037 5.487602 2.663455 0.961454 1.565183 5.332072 6.101577 0.000000 4.032897 4.906067 4.036711 4.759899 3.678073 2.238460 3.872201 3.836154 0.988910 1.563786 4.648365 0.000000 5.596131 6.545736 5.247358 3.091613 0.961231 4.103958 4.395152 3.655507 2.690102 3.328639 5.008263 3.163528 0.000000 5.212007 6.169952 4.981151 3.643643 1.558503 3.598250 4.323486 3.759128 1.705142 2.364585 5.022273 2.263918 0.988067 0.000000 4.450296 5.245103 3.777953 0.961514 3.285783 3.679884 2.669963 1.678845 4.383680 5.095537 3.106903 4.231553 2.688499 3.194406 0.000000 4.764387 5.644553 4.212329 1.557085 2.330845 3.646240 3.173774 2.259221 3.648962 4.364140 3.708588 3.680197 1.700674 2.280269 0.989061 0.000000 2.827262 3.568970 2.793299 4.873516 4.871887 0.971662 2.878680 3.268620 2.701826 3.168253 3.603846 1.717531 4.289057 3.597975 4.314508 4.138798 0.000000 1.979528 2.702710 2.199991 4.878207 5.449248 1.508024 2.919572 3.367737 3.270528 3.557884 3.721267 2.328321 4.744916 4.099007 4.477072 4.426689 0.972541 0.000000 H12O6 C1 1 C1 1 C1 1 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.7552,-.3477,1.0408;-3.7135,-.3378,1.1109;-2.5132,.372,.429;.6947,2.6304,1.0871;3.4699,.4999,-.333;-.9605,-.7423,-1.0587;-1.4404,1.1901,-.8874;-.6438,1.625,-.4861;1.6848,-2.0155,.0204;1.7566,-2.7082,.6823;-1.7164,1.7493,-1.6191;.7269,-1.9477,-.2158;2.7315,.449,.2803;2.3908,-.4768,.2242;.7492,2.2634,.2;1.5033,1.6236,.2169;-.8998,-1.6286,-.6651;-1.5554,-1.5721,.0511; 1.7204159 1.1515661 0.7895011 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= 204 RedAO= T EigKep= 7.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.841325398422 -458.841325398 1 4.573815954462e+02 -1.650220724139e+03 4.517382099635e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT23.500S Fri Sep 30 02:33:26 2022 -19.13661 -19.12776 -19.12554 -19.12361 -19.12010 -19.11415 -1.03153 -1.02061 -1.01727 -1.01009 -1.00352 -0.99642 -0.55323 -0.54401 -0.54048 -0.53926 -0.53221 -0.51785 -0.43982 -0.42880 -0.40841 -0.39035 -0.38222 -0.36017 -0.33510 -0.32636 -0.32241 -0.32166 -0.31826 -0.30836 0.00132 0.02928 0.03980 0.05269 0.06392 0.09194 0.11185 0.11813 0.12115 0.12535 0.13769 0.15150 0.16124 0.16259 0.17692 0.18608 0.19802 0.20025 0.20622 0.20917 0.22137 0.22871 0.23816 0.24692 0.25231 0.26258 0.27433 0.28540 0.29851 0.30455 0.31120 0.31928 0.33883 0.34540 0.38562 0.42305 0.48394 0.49228 0.49631 0.50673 0.52365 0.55335 0.56355 0.58772 0.59712 0.61760 0.62278 0.62803 0.89232 0.92876 0.94342 0.94834 0.96193 0.98422 0.98919 1.00300 1.01179 1.02747 1.03482 1.04584 1.04721 1.07598 1.07764 1.08433 1.09383 1.13157 1.19853 1.22262 1.26128 1.27448 1.28788 1.30042 1.31185 1.32104 1.32144 1.33794 1.36358 1.38243 1.39223 1.40394 1.41997 1.43935 1.45413 1.51339 1.55252 1.57459 1.60324 1.61168 1.63086 1.64215 1.70667 1.72414 1.76840 1.77422 1.80890 1.85243 2.01432 2.01896 2.02446 2.02849 2.03307 2.13953 2.20425 2.26400 2.30702 2.31390 2.32124 2.34217 2.44017 2.46470 2.48104 2.49453 2.50310 2.57868 2.64717 2.67964 2.69607 2.72767 2.73832 2.79535 3.07053 3.09385 3.11099 3.11609 3.12486 3.13195 3.13277 3.15178 3.15870 3.16870 3.18361 3.20673 3.29546 3.30545 3.30956 3.31076 3.31872 3.39000 3.65789 3.68526 3.69644 3.71299 3.72358 3.75049 3.88169 3.88505 3.89569 3.90722 3.91527 3.93214 4.96506 4.97005 4.97251 4.98246 4.98711 5.00965 5.34756 5.36888 5.38354 5.40544 5.42733 5.45543 5.64023 5.64643 5.65658 5.66271 5.66860 5.67475 49.85516 49.87095 49.87474 49.89993 49.91399 49.92436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.626969 0.270033 0.354124 0.266882 0.269283 0.333704 -0.769989 0.455220 -0.716777 0.273226 0.293300 0.441305 -0.703832 0.432549 -0.699254 0.437730 -0.651394 0.340857 0.00000 -1.0727 1.5979 0.1431 1.9299 -29.0873 -38.4383 -39.4050 -4.1524 0.4431 -4.6471 6.5563 -2.7948 -3.7615 -4.1524 0.4431 -4.6471 -26.1486 -2.7453 -6.8055 0.6821 5.4768 -6.6571 -0.5566 11.9571 20.9793 1.4634 -633.5639 -564.4432 -138.8819 11.2779 -78.2525 -42.7008 -22.7954 18.1337 -10.0876 -248.2209 -174.8721 -99.2103 -34.2538 30.9963 -14.2029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-228 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8413254 RMSD=1.943e-09 Dipole=-0.6139689,0.3567076,0.2688794 Quadrupole=6.2078735,-2.909888,-3.2979855,0.125567,-1.0070532,-3.0910869 PG=C01 [X(H12O6)] 0 -1.8647605858 -1.6512358266 1.6173633977 0 -2.6594392837 -2.0920883042 1.9295923428 0 -2.1596028921 -0.8810644156 1.097087686 0 -0.2246869971 2.5889026198 1.2951413728 0 2.6205147637 2.0504377114 -1.1281492811 0 -0.8129212782 -1.089634821 -0.9051513515 0 -2.0084008785 0.3882585173 -0.2881995326 0 -1.4005467104 1.1304855884 -0.034281696 0 2.3111205596 -1.0178763255 -0.7696489316 0 2.8753404536 -1.6195391887 -0.2768326882 0 -2.7087915651 0.7790920533 -0.8183839001 0 1.3981523152 -1.3966888881 -0.7390888461 0 2.2041666792 1.6395282585 -0.3654092892 0 2.3014900979 0.6643295436 -0.4910783395 0 -0.2892534815 2.3207942086 0.3740239249 0 0.6331680613 2.1067121858 0.0884552267 0 -0.2556920558 -1.8582441766 -0.6981180707 0 -0.6171958625 -2.1391160719 0.1599394473 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8648,-1.6512,1.6174;-2.6594,-2.0921,1.9296;-2.1596,-.8811,1.0971;-.2247,2.5889,1.2951;2.6205,2.0504,-1.1281;-.8129,-1.0896,-.9052;-2.0084,.3883,-.2882;-1.4005,1.1305,-.0343;2.3111,-1.0179,-.7696;2.8753,-1.6195,-.2768;-2.7088,.7791,-.8184;1.3982,-1.3967,-.7391;2.2042,1.6395,-.3654;2.3015,.6643,-.4911;-.2893,2.3208,.374;.6332,2.1067,.0885;-.2557,-1.8582,-.6981;-.6172,-2.1391,.1599; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF41 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 282.2722373606 18 18 18 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) -0.0126440294 0.000000 0.960912 0.000000 0.975081 1.552250 0.000000 4.557680 5.314341 3.977914 0.000000 6.431013 7.374837 6.032819 3.775905 0.000000 2.790133 3.528500 2.421986 4.326540 4.658140 0.000000 2.794877 3.390365 1.884957 3.245218 4.989511 1.998492 0.000000 3.268241 3.978265 2.429505 2.297170 4.267528 2.456146 0.992402 0.000000 4.851490 5.757282 4.846730 4.868525 3.104641 3.127802 4.568071 4.351172 0.000000 5.104659 5.977073 5.271020 5.458228 3.776031 3.778738 5.280370 5.089664 0.960838 0.000000 3.542844 3.974605 2.593600 3.730037 5.487602 2.663455 0.961454 1.565183 5.332072 6.101577 0.000000 4.032897 4.906067 4.036711 4.759899 3.678073 2.238460 3.872201 3.836154 0.988910 1.563786 4.648365 0.000000 5.596131 6.545736 5.247358 3.091613 0.961231 4.103958 4.395152 3.655507 2.690102 3.328639 5.008263 3.163528 0.000000 5.212007 6.169952 4.981151 3.643643 1.558503 3.598250 4.323486 3.759128 1.705142 2.364585 5.022273 2.263918 0.988067 0.000000 4.450296 5.245103 3.777953 0.961514 3.285783 3.679884 2.669963 1.678845 4.383680 5.095537 3.106903 4.231553 2.688499 3.194406 0.000000 4.764387 5.644553 4.212329 1.557085 2.330845 3.646240 3.173774 2.259221 3.648962 4.364140 3.708588 3.680197 1.700674 2.280269 0.989061 0.000000 2.827262 3.568970 2.793299 4.873516 4.871887 0.971662 2.878680 3.268620 2.701826 3.168253 3.603846 1.717531 4.289057 3.597975 4.314508 4.138798 0.000000 1.979528 2.702710 2.199991 4.878207 5.449248 1.508024 2.919572 3.367737 3.270528 3.557884 3.721267 2.328321 4.744916 4.099007 4.477072 4.426689 0.972541 0.000000 H12O6 C1 1 C1 1 C1 1 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.7552,-.3477,1.0408;-3.7135,-.3378,1.1109;-2.5132,.372,.429;.6947,2.6304,1.0871;3.4699,.4999,-.333;-.9605,-.7423,-1.0587;-1.4404,1.1901,-.8874;-.6438,1.625,-.4861;1.6848,-2.0155,.0204;1.7566,-2.7082,.6823;-1.7164,1.7493,-1.6191;.7269,-1.9477,-.2158;2.7315,.449,.2803;2.3908,-.4768,.2242;.7492,2.2634,.2;1.5033,1.6236,.2169;-.8998,-1.6286,-.6651;-1.5554,-1.5721,.0511; 1.7204159 1.1515661 0.7895011 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= 204 RedAO= T EigKep= 7.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.841325398422 -458.841325398 1 4.573815954462e+02 -1.650220724139e+03 4.517382099635e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. 1 Singlet-A 7.5631 163.93 0.0209 0.000 29 31 -0.10231 30 31 0.67696 30 33 -0.10477 -458.563386055 2 Singlet-A 7.7491 160.00 0.0104 0.000 27 31 0.12757 27 32 0.15561 29 31 0.62157 29 32 0.10984 29 33 -0.13614 30 31 0.10973 3 Singlet-A 7.8714 157.51 0.0514 0.000 26 31 -0.18916 28 31 0.62254 28 32 -0.21511 4 Singlet-A 7.9149 156.65 0.0287 0.000 26 31 0.60453 26 33 0.14593 27 31 -0.21962 28 31 0.14675 5 Singlet-A 7.9348 156.25 0.1201 0.000 26 31 0.21572 27 31 0.57765 27 33 -0.11341 29 31 -0.11703 29 32 0.15353 30 32 0.13680 6 Singlet-A 8.0561 153.90 0.0756 0.000 25 31 0.66124 25 32 0.15820 25 34 0.11113 7 Singlet-A 8.3846 147.87 0.0083 0.000 27 31 -0.17637 29 31 0.16928 29 33 0.10612 30 32 0.57088 30 33 0.22174 8 Singlet-A 8.5187 145.54 0.0131 0.000 27 31 -0.20042 27 33 -0.16221 29 31 -0.15664 29 32 0.43203 29 33 -0.15734 29 34 -0.23146 30 32 -0.13587 30 33 0.28461 9 Singlet-A 8.6129 143.95 0.0032 0.000 27 32 0.34382 28 31 0.19442 28 32 0.35259 28 35 -0.17636 29 31 -0.11176 29 33 -0.20875 30 32 0.18887 30 33 -0.20087 10 Singlet-A 8.6195 143.84 0.0031 0.000 27 32 -0.17737 27 34 0.12365 28 31 0.17539 28 32 0.44888 28 35 -0.13545 29 31 0.10411 29 33 0.20733 30 32 -0.25296 30 33 0.20901 11 Singlet-A 8.7195 142.19 0.0282 0.000 27 31 0.12156 27 32 0.27666 27 33 0.15379 29 32 -0.33116 29 33 -0.13634 30 33 0.47207 12 Singlet-A 8.8058 140.80 0.0067 0.000 24 31 -0.28795 26 31 0.14014 26 32 0.46995 26 33 -0.23017 26 34 0.20338 26 35 0.12324 28 32 -0.10142 28 33 0.13583 13 Singlet-A 8.8982 139.34 0.0017 0.000 24 31 0.46740 25 32 0.12913 26 32 0.32347 27 32 -0.13580 27 33 0.21603 30 34 0.11752 14 Singlet-A 8.9491 138.54 0.0081 0.000 24 31 0.22599 27 32 0.40985 29 33 0.37945 29 35 0.10100 30 34 -0.24822 15 Singlet-A 8.9983 137.79 0.0048 0.000 24 31 -0.13128 26 32 -0.17605 26 33 -0.16081 27 33 0.42778 29 32 0.31376 29 33 0.19136 29 34 0.21441 16 Singlet-A 9.0144 137.54 0.0091 0.000 24 31 0.21428 26 31 0.10965 26 32 -0.26869 26 33 -0.34777 26 35 0.17987 28 33 0.36546 29 32 -0.13613 29 34 -0.10136 17 Singlet-A 9.0654 136.77 0.0091 0.000 26 32 0.12598 26 33 0.36265 26 34 -0.10375 26 35 -0.10754 27 33 0.11077 28 33 0.51410 28 34 -0.17533 18 Singlet-A 9.0828 136.50 0.0063 0.000 24 31 -0.15176 25 31 -0.16764 25 32 0.48397 25 34 0.21080 29 33 0.12995 30 34 0.33101 19 Singlet-A 9.1276 135.83 0.0113 0.000 24 31 0.11629 25 32 -0.32538 25 34 -0.11426 29 33 0.19330 30 34 0.51292 20 Singlet-A 9.2937 133.41 0.0043 0.000 25 32 -0.20890 25 33 0.59081 25 34 0.26182 PT1042.700S Fri Sep 30 02:35:43 2022 -19.13661 -19.12776 -19.12554 -19.12361 -19.12010 -19.11415 -1.03153 -1.02061 -1.01727 -1.01009 -1.00352 -0.99642 -0.55323 -0.54401 -0.54048 -0.53926 -0.53221 -0.51785 -0.43982 -0.42880 -0.40841 -0.39035 -0.38222 -0.36017 -0.33510 -0.32636 -0.32241 -0.32166 -0.31826 -0.30836 0.00132 0.02928 0.03980 0.05269 0.06392 0.09194 0.11185 0.11813 0.12115 0.12535 0.13769 0.15150 0.16124 0.16259 0.17692 0.18608 0.19802 0.20025 0.20622 0.20917 0.22137 0.22871 0.23816 0.24692 0.25231 0.26258 0.27433 0.28540 0.29851 0.30455 0.31120 0.31928 0.33883 0.34540 0.38562 0.42305 0.48394 0.49228 0.49631 0.50673 0.52365 0.55335 0.56355 0.58772 0.59712 0.61760 0.62278 0.62803 0.89232 0.92876 0.94342 0.94834 0.96193 0.98422 0.98919 1.00300 1.01179 1.02747 1.03482 1.04584 1.04721 1.07598 1.07764 1.08433 1.09383 1.13157 1.19853 1.22262 1.26128 1.27448 1.28788 1.30042 1.31185 1.32104 1.32144 1.33794 1.36358 1.38243 1.39223 1.40394 1.41997 1.43935 1.45413 1.51339 1.55252 1.57459 1.60324 1.61168 1.63086 1.64215 1.70667 1.72414 1.76840 1.77422 1.80890 1.85243 2.01432 2.01896 2.02446 2.02849 2.03307 2.13953 2.20425 2.26400 2.30702 2.31390 2.32124 2.34217 2.44017 2.46470 2.48104 2.49453 2.50310 2.57868 2.64717 2.67964 2.69607 2.72767 2.73832 2.79535 3.07053 3.09385 3.11099 3.11609 3.12486 3.13195 3.13277 3.15178 3.15870 3.16870 3.18361 3.20673 3.29546 3.30545 3.30956 3.31076 3.31872 3.39000 3.65789 3.68526 3.69644 3.71299 3.72358 3.75049 3.88169 3.88505 3.89569 3.90722 3.91527 3.93214 4.96506 4.97005 4.97251 4.98246 4.98711 5.00965 5.34756 5.36888 5.38354 5.40544 5.42733 5.45543 5.64023 5.64643 5.65658 5.66271 5.66860 5.67475 49.85516 49.87095 49.87474 49.89993 49.91399 49.92436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.626969 0.270033 0.354124 0.266882 0.269283 0.333704 -0.769989 0.455220 -0.716777 0.273226 0.293300 0.441305 -0.703832 0.432549 -0.699254 0.437730 -0.651394 0.340857 0.00000 -1.0727 1.5979 0.1431 1.9299 -29.0873 -38.4383 -39.4050 -4.1524 0.4431 -4.6471 6.5563 -2.7948 -3.7615 -4.1524 0.4431 -4.6471 -26.1486 -2.7453 -6.8055 0.6821 5.4768 -6.6571 -0.5566 11.9571 20.9793 1.4634 -633.5639 -564.4432 -138.8819 11.2779 -78.2525 -42.7008 -22.7954 18.1337 -10.0876 -248.2209 -174.8721 -99.2103 -34.2538 30.9963 -14.2029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-228 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8413254 RMSD=1.943e-09 PG=C01 [X(H12O6)] 0 -1.8647605858 -1.6512358266 1.6173633977 0 -2.6594392837 -2.0920883042 1.9295923428 0 -2.1596028921 -0.8810644156 1.097087686 0 -0.2246869971 2.5889026198 1.2951413728 0 2.6205147637 2.0504377114 -1.1281492811 0 -0.8129212782 -1.089634821 -0.9051513515 0 -2.0084008785 0.3882585173 -0.2881995326 0 -1.4005467104 1.1304855884 -0.034281696 0 2.3111205596 -1.0178763255 -0.7696489316 0 2.8753404536 -1.6195391887 -0.2768326882 0 -2.7087915651 0.7790920533 -0.8183839001 0 1.3981523152 -1.3966888881 -0.7390888461 0 2.2041666792 1.6395282585 -0.3654092892 0 2.3014900979 0.6643295436 -0.4910783395 0 -0.2892534815 2.3207942086 0.3740239249 0 0.6331680613 2.1067121858 0.0884552267 0 -0.2556920558 -1.8582441766 -0.6981180707 0 -0.6171958625 -2.1391160719 0.1599394473 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8648,-1.6512,1.6174;-2.6594,-2.0921,1.9296;-2.1596,-.8811,1.0971;-.2247,2.5889,1.2951;2.6205,2.0504,-1.1281;-.8129,-1.0896,-.9052;-2.0084,.3883,-.2882;-1.4005,1.1305,-.0343;2.3111,-1.0179,-.7696;2.8753,-1.6195,-.2768;-2.7088,.7791,-.8184;1.3982,-1.3967,-.7391;2.2042,1.6395,-.3654;2.3015,.6643,-.4911;-.2893,2.3208,.374;.6332,2.1067,.0885;-.2557,-1.8582,-.6981;-.6172,-2.1391,.1599; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF41 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 282.2722373606 18 18 18 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) -0.0126440294 0.000000 0.960912 0.000000 0.975081 1.552250 0.000000 4.557680 5.314341 3.977914 0.000000 6.431013 7.374837 6.032819 3.775905 0.000000 2.790133 3.528500 2.421986 4.326540 4.658140 0.000000 2.794877 3.390365 1.884957 3.245218 4.989511 1.998492 0.000000 3.268241 3.978265 2.429505 2.297170 4.267528 2.456146 0.992402 0.000000 4.851490 5.757282 4.846730 4.868525 3.104641 3.127802 4.568071 4.351172 0.000000 5.104659 5.977073 5.271020 5.458228 3.776031 3.778738 5.280370 5.089664 0.960838 0.000000 3.542844 3.974605 2.593600 3.730037 5.487602 2.663455 0.961454 1.565183 5.332072 6.101577 0.000000 4.032897 4.906067 4.036711 4.759899 3.678073 2.238460 3.872201 3.836154 0.988910 1.563786 4.648365 0.000000 5.596131 6.545736 5.247358 3.091613 0.961231 4.103958 4.395152 3.655507 2.690102 3.328639 5.008263 3.163528 0.000000 5.212007 6.169952 4.981151 3.643643 1.558503 3.598250 4.323486 3.759128 1.705142 2.364585 5.022273 2.263918 0.988067 0.000000 4.450296 5.245103 3.777953 0.961514 3.285783 3.679884 2.669963 1.678845 4.383680 5.095537 3.106903 4.231553 2.688499 3.194406 0.000000 4.764387 5.644553 4.212329 1.557085 2.330845 3.646240 3.173774 2.259221 3.648962 4.364140 3.708588 3.680197 1.700674 2.280269 0.989061 0.000000 2.827262 3.568970 2.793299 4.873516 4.871887 0.971662 2.878680 3.268620 2.701826 3.168253 3.603846 1.717531 4.289057 3.597975 4.314508 4.138798 0.000000 1.979528 2.702710 2.199991 4.878207 5.449248 1.508024 2.919572 3.367737 3.270528 3.557884 3.721267 2.328321 4.744916 4.099007 4.477072 4.426689 0.972541 0.000000 H12O6 C1 1 C1 1 C1 1 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/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.7552,-.3477,1.0408;-3.7135,-.3378,1.1109;-2.5132,.372,.429;.6947,2.6304,1.0871;3.4699,.4999,-.333;-.9605,-.7423,-1.0587;-1.4404,1.1901,-.8874;-.6438,1.625,-.4861;1.6848,-2.0155,.0204;1.7566,-2.7082,.6823;-1.7164,1.7493,-1.6191;.7269,-1.9477,-.2158;2.7315,.449,.2803;2.3908,-.4768,.2242;.7492,2.2634,.2;1.5033,1.6236,.2169;-.8998,-1.6286,-.6651;-1.5554,-1.5721,.0511; 1.7204159 1.1515661 0.7895011 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= 342 RedAO= T EigKep= 4.93D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 372 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.846173783879 -458.859749231692 -0.013575447812 -458.859827856175 -0.000078624483 -458.859872095506 -0.000044239331 -458.859885208248 -0.000013112742 -458.859885285498 -0.000000077250 -458.859885327795 -0.000000042297 -458.859885329046 -0.000000001251 -458.859885329093 -0.000000000048 -458.859885329 9 4.573302464827e+02 -1.650263561748e+03 4.518138366046e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT421.900S Fri Sep 30 02:36:40 2022 -19.13484 -19.12705 -19.12479 -19.12313 -19.11965 -19.11412 -1.02933 -1.01875 -1.01545 -1.00790 -1.00179 -0.99483 -0.55064 -0.54204 -0.53831 -0.53749 -0.53053 -0.51654 -0.43902 -0.42839 -0.40850 -0.39005 -0.38242 -0.36042 -0.33399 -0.32620 -0.32259 -0.32182 -0.31816 -0.30880 0.00050 0.02837 0.03877 0.05178 0.06256 0.09076 0.11135 0.11831 0.12070 0.12468 0.13731 0.15028 0.15973 0.16185 0.17481 0.18420 0.19600 0.19762 0.20309 0.20712 0.21940 0.22655 0.23597 0.24298 0.24956 0.25915 0.27001 0.28176 0.29358 0.30263 0.30614 0.31399 0.32992 0.33562 0.37010 0.40786 0.46280 0.47215 0.47673 0.48641 0.49349 0.49895 0.52408 0.53898 0.55726 0.57000 0.58608 0.58781 0.59370 0.61132 0.61441 0.63555 0.66484 0.68326 0.71288 0.71672 0.74159 0.75563 0.76338 0.78416 0.79623 0.80780 0.81701 0.82116 0.82702 0.84795 0.85623 0.86112 0.86946 0.87577 0.89486 0.90888 0.92254 0.92607 0.94249 0.95017 0.96195 0.99424 0.99900 1.01388 1.02520 1.02815 1.03668 1.05350 1.07306 1.08812 1.10237 1.10672 1.11769 1.12681 1.13711 1.14321 1.15325 1.16306 1.17070 1.17919 1.18115 1.18663 1.22324 1.22953 1.25466 1.27574 1.28258 1.29271 1.31009 1.32518 1.33061 1.34529 1.35869 1.38852 1.40073 1.45405 1.47864 1.49704 1.51419 1.53037 1.53503 1.57371 1.58745 1.59285 1.60161 1.62377 1.65443 1.66994 1.72567 1.75591 1.79604 1.83097 1.87038 1.90944 1.92247 1.95710 1.98622 2.15726 2.18177 2.19704 2.22681 2.24482 2.64582 2.68902 2.69421 2.71528 2.73389 2.74931 2.77605 2.79903 2.82856 2.84831 2.87390 2.91169 3.07253 3.08861 3.13175 3.13846 3.15413 3.16439 3.16860 3.20354 3.25344 3.26710 3.29280 3.31791 3.32425 3.33294 3.33745 3.37824 3.38441 3.39405 3.40291 3.41938 3.42738 3.43915 3.47197 3.47718 3.50275 3.52902 3.53493 3.54166 3.55109 3.57248 3.75745 3.77716 3.79480 3.83387 3.83633 3.97350 3.98940 3.99449 4.00423 4.01060 4.03448 4.07422 4.11869 4.12840 4.15830 4.17607 4.21170 4.24691 4.27610 4.29573 4.30918 4.34273 4.35712 4.39770 4.61778 4.63724 4.64630 4.64982 4.65249 4.72439 4.80620 4.83094 4.83502 4.85255 4.86331 4.87882 5.03164 5.06275 5.09754 5.10406 5.11364 5.12307 5.13230 5.14994 5.16237 5.17237 5.18187 5.20473 5.23629 5.25263 5.25947 5.26279 5.26907 5.28967 5.29494 5.36229 5.39187 5.39451 5.42097 5.42306 5.44708 5.47048 5.48036 5.48511 5.49771 5.50823 5.51217 5.54130 5.57951 5.58577 5.58769 5.59452 5.60192 5.61836 5.62130 5.66382 5.71423 5.72428 5.74260 5.77218 5.78326 5.79910 5.82869 5.89980 6.92612 6.93598 6.96755 6.97086 6.98595 6.99533 7.00050 7.03276 7.04841 7.06916 7.07459 7.09019 14.33384 14.34638 14.37422 14.37741 14.38030 14.38120 14.40090 14.40623 14.41043 14.41844 14.41977 14.44059 14.44458 14.44624 14.45130 14.46441 14.47316 14.51435 14.65169 14.65764 14.66053 14.66411 14.66897 14.67425 15.05498 15.05963 15.06394 15.06785 15.07822 15.11481 49.97301 49.99577 50.01357 50.01622 50.02546 50.03055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.619254 0.229691 0.380574 0.227685 0.230107 0.335383 -0.729099 0.506715 -0.716888 0.227485 0.244731 0.487275 -0.713684 0.480924 -0.714328 0.485716 -0.679343 0.336310 -0.00000 -0.9648 1.4966 0.1466 1.7867 -29.3329 -38.0274 -38.9877 -3.8150 0.3477 -4.5193 6.1165 -2.5781 -3.5384 -3.8150 0.3477 -4.5193 -24.0221 -2.6093 -6.3117 0.7929 4.7732 -6.1581 -0.8345 11.4178 19.9375 1.8387 -640.5242 -560.9254 -137.1174 12.6869 -76.7775 -41.0033 -22.0207 17.2946 -9.9497 -246.8903 -172.8654 -98.4792 -33.9776 30.0995 -13.3724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-228 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8598853 RMSD=6.738e-09 Dipole=-0.5602574,0.3412336,0.2525651 Quadrupole=5.772337,-2.6516652,-3.1206719,0.0884852,-0.922252,-3.0223763 PG=C01 [X(H12O6)] 0 -1.8647605858 -1.6512358266 1.6173633977 0 -2.6594392837 -2.0920883042 1.9295923428 0 -2.1596028921 -0.8810644156 1.097087686 0 -0.2246869971 2.5889026198 1.2951413728 0 2.6205147637 2.0504377114 -1.1281492811 0 -0.8129212782 -1.089634821 -0.9051513515 0 -2.0084008785 0.3882585173 -0.2881995326 0 -1.4005467104 1.1304855884 -0.034281696 0 2.3111205596 -1.0178763255 -0.7696489316 0 2.8753404536 -1.6195391887 -0.2768326882 0 -2.7087915651 0.7790920533 -0.8183839001 0 1.3981523152 -1.3966888881 -0.7390888461 0 2.2041666792 1.6395282585 -0.3654092892 0 2.3014900979 0.6643295436 -0.4910783395 0 -0.2892534815 2.3207942086 0.3740239249 0 0.6331680613 2.1067121858 0.0884552267 0 -0.2556920558 -1.8582441766 -0.6981180707 0 -0.6171958625 -2.1391160719 0.1599394473