Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF13 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.6031,1.1888,.56;-2.9175,1.4607,-.3034;-1.7371,1.6239,.6701;1.8866,.8694,-1.4211;.0166,2.0708,.6864;.3998,1.8181,-.1908;-.1127,-1.3229,-1.6014;-.4825,-1.9051,-2.2667;.2953,2.9701,.8652;-.7209,-1.364,-.7884;1.0107,1.212,-1.6261;.4944,.4039,-1.809;2.3214,-1.2763,-.3394;1.5215,-1.5133,-.8466;2.8649,-2.064,-.2969;-1.4888,-1.3549,.5439;-.7747,-1.1913,1.1965;-2.0406,-.5489,.5824;.7394,-.5221,1.9506;.5986,.4188,1.7835;1.4173,-.786,1.3096; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071340/Gau-35501.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071340/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF13/ #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 7H2O-solo/ CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 5 5 6 7 7 7 7 10 11 13 13 13 16 16 17 19 19 2 3 18 5 11 6 9 11 8 10 12 14 16 12 14 15 21 17 18 19 20 21 0.9583 0.9754 1.8266 1.8098 0.9626 0.9901 0.9583 1.6734 0.9583 1.0161 1.8422 1.8102 1.5378 0.9762 0.9763 0.9579 1.9434 0.9811 0.9775 1.819 0.9659 0.9697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 3 3 6 8 8 8 10 10 12 4 4 6 7 14 14 15 7 10 10 17 16 1 17 17 20 13 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 12 13 13 13 14 16 16 16 17 18 19 19 19 21 3 18 18 6 9 9 10 12 14 12 14 14 6 12 12 11 15 21 21 13 17 18 18 19 16 20 21 21 19 105.4502 112.4534 98.6032 107.6955 121.0076 106.9942 107.4597 128.1973 125.026 108.9851 101.6822 81.2588 106.1665 103.0997 105.511 158.2931 106.7583 96.9476 115.7108 158.5526 102.3412 108.7173 104.3135 160.5476 163.2806 99.517 101.9892 104.6372 162.7206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 1 5 7 1 5 7 3 6 10 3 6 10 5 11 16 5 11 16 7 2 5 7 2 5 -1 -1 -1 -2 -2 -2 166.4462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.0545 174.9304 182.1152 186.4897 185.4115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 18 18 2 3 3 3 9 9 8 8 12 12 14 14 8 10 14 8 10 12 4 6 15 21 14 15 10 18 10 17 16 16 17 20 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 13 13 13 13 16 16 16 16 17 17 19 19 5 5 5 5 18 18 11 11 11 11 16 16 16 16 16 16 12 12 12 14 14 14 12 12 14 14 21 21 17 17 18 18 19 19 21 21 6 9 6 9 16 16 4 12 4 12 17 18 17 18 17 18 11 11 11 13 13 13 7 7 7 7 19 19 19 19 1 1 20 21 13 13 -44.9042 78.5936 68.594 -167.9083 93.8495 -16.8862 -141.2135 -33.2135 85.7545 -166.2455 148.6671 -102.4769 -67.093 41.763 16.0438 124.8998 -154.573 73.0159 -26.4087 165.6217 -73.109 34.608 41.8682 -69.3092 175.0945 55.5489 -19.0077 -131.407 38.1523 -75.1036 -54.433 54.1904 49.1901 -58.1197 28.3288 -74.9776 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 397.0698375923 21 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= 238 RedAO= T EigKep= 3.41D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 23 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00199 0.00230 0.00450 0.00585 0.00731 0.01005 0.01045 0.01162 0.01512 0.02130 0.02509 0.02718 0.02915 0.03264 0.03674 0.04351 0.04399 0.04896 0.05306 0.05376 0.06101 0.06351 0.06652 0.07033 0.07359 0.07587 0.07953 0.08118 0.09111 0.09724 0.10013 0.11289 0.11420 0.11901 0.12858 0.13394 0.14387 0.14948 0.16904 0.18837 0.20590 0.38700 0.44292 0.49186 0.49304 0.50540 0.51141 0.51958 0.52803 0.53815 0.54560 0.55116 0.55885 0.55947 0.55987 0.65189 -1.00778496e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.81550 1.84735 3.50618 3.44890 1.83235 1.87569 1.81743 3.20853 1.81666 1.90717 3.66672 3.43755 3.02886 1.84244 1.85382 1.81680 3.71419 1.85433 1.84537 3.48889 1.83454 1.83565 1.86226 2.25473 1.80710 1.91097 2.14942 1.86997 1.87291 2.25287 2.21878 1.84153 1.82008 1.38109 1.87623 1.78200 1.89989 2.63175 1.87482 1.74711 2.15130 2.67896 1.78855 1.94597 1.81150 2.78323 2.79703 1.77734 1.82170 1.83212 2.79526 2.92125 3.11036 3.02045 3.26869 3.34664 3.26057 -1.32008 0.93703 1.05922 -2.96685 2.31075 0.12412 -2.25345 -0.36961 1.60321 -2.79613 2.64925 -1.73430 -1.15114 0.74850 0.25775 2.15738 -2.61594 1.42364 -0.35609 2.82881 -1.26755 0.53752 0.50616 -1.47418 -3.02971 0.98851 -0.37989 -2.45191 0.72013 -1.30709 -1.29128 0.62191 0.85962 -1.04347 0.47604 -1.38658 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00076 -0.00040 0.00003 0.00004 0.00001 -0.00025 -0.00001 -0.00003 0.00086 -0.00052 0.00001 -0.00003 0.00004 0.00000 0.00028 0.00001 -0.00005 -0.00011 0.00000 -0.00000 0.00006 0.00007 -0.00003 0.00017 -0.00012 -0.00001 0.00020 0.00032 -0.00056 -0.00028 0.00016 0.00009 -0.00003 -0.00001 -0.00007 -0.00051 0.00004 -0.00011 -0.00001 0.00014 0.00018 0.00052 -0.00004 -0.00004 -0.00037 -0.00011 0.00001 -0.00001 -0.00020 0.00018 -0.00002 -0.00009 0.00010 0.00005 0.00034 -0.00033 -0.00021 -0.00013 -0.00002 -0.00044 -0.00056 0.00037 0.00031 0.00038 0.00033 -0.00089 -0.00072 -0.00041 -0.00024 -0.00036 -0.00019 0.00127 0.00096 0.00073 -0.00044 -0.00042 -0.00071 -0.00077 -0.00071 0.00073 0.00079 -0.00044 -0.00039 0.00041 -0.00022 0.00067 0.00106 -0.00029 -0.00025 0.00019 0.00031 -0.00001 -0.00002 -0.00030 0.00006 -0.00002 -0.00006 -0.00000 0.00031 -0.00000 0.00001 -0.00020 -0.00037 -0.00013 -0.00000 0.00003 -0.00001 -0.00005 0.00000 0.00002 0.00019 -0.00001 -0.00000 0.00003 -0.00012 0.00006 0.00003 -0.00007 -0.00001 -0.00008 -0.00003 0.00000 0.00003 -0.00013 0.00023 0.00028 -0.00007 -0.00012 -0.00003 -0.00000 0.00007 0.00007 -0.00012 -0.00006 0.00006 0.00008 -0.00002 0.00006 -0.00003 -0.00000 0.00003 -0.00008 -0.00028 0.00000 -0.00001 -0.00005 -0.00008 -0.00023 0.00029 0.00020 0.00009 0.00001 -0.00033 -0.00034 -0.00007 -0.00007 0.00002 0.00002 0.00012 0.00020 -0.00005 0.00004 0.00019 0.00028 -0.00014 -0.00002 0.00006 -0.00011 -0.00037 -0.00027 0.00017 -0.00007 0.00032 0.00020 0.00004 -0.00006 -0.00023 -0.00030 0.00012 0.00012 0.00024 0.00022 -0.00007 -0.00005 -0.00002 0.00000 0.00046 -0.00034 0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00002 0.00066 -0.00089 -0.00012 -0.00003 0.00007 -0.00001 0.00023 0.00001 -0.00003 0.00008 -0.00001 -0.00000 0.00009 -0.00005 0.00003 0.00019 -0.00019 -0.00002 0.00012 0.00030 -0.00056 -0.00025 0.00004 0.00033 0.00025 -0.00008 -0.00019 -0.00053 0.00004 -0.00004 0.00006 0.00002 0.00012 0.00059 0.00004 -0.00006 -0.00031 -0.00014 0.00001 0.00003 -0.00028 -0.00010 -0.00002 -0.00011 0.00005 -0.00004 0.00011 -0.00004 -0.00001 -0.00004 -0.00001 -0.00077 -0.00090 0.00029 0.00024 0.00041 0.00035 -0.00078 -0.00052 -0.00046 -0.00020 -0.00016 0.00010 0.00113 0.00094 0.00079 -0.00054 -0.00079 -0.00098 -0.00060 -0.00077 0.00105 0.00099 -0.00040 -0.00045 0.00018 -0.00052 0.00079 0.00118 -0.00005 -0.00003 0.00011 0.00025 1.81548 1.84735 3.50664 3.44856 1.83236 1.87568 1.81743 3.20859 1.81665 1.90715 3.66738 3.43666 3.02874 1.84241 1.85389 1.81680 3.71442 1.85434 1.84535 3.48898 1.83454 1.83564 1.86235 2.25469 1.80713 1.91116 2.14923 1.86995 1.87303 2.25317 2.21822 1.84128 1.82011 1.38142 1.87648 1.78192 1.89970 2.63122 1.87486 1.74707 2.15136 2.67897 1.78866 1.94656 1.81154 2.78317 2.79673 1.77720 1.82171 1.83215 2.79498 2.92115 3.11034 3.02034 3.26874 3.34660 3.26068 -1.32012 0.93703 1.05918 -2.96686 2.30998 0.12322 -2.25316 -0.36937 1.60361 -2.79578 2.64847 -1.73482 -1.15160 0.74830 0.25758 2.15748 -2.61482 1.42458 -0.35530 2.82826 -1.26833 0.53654 0.50556 -1.47496 -3.02866 0.98949 -0.38029 -2.45236 0.72032 -1.30761 -1.29049 0.62309 0.85957 -1.04350 0.47615 -1.38632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.001394 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.009509e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 5 5 6 7 7 7 7 10 11 13 13 13 16 16 17 19 19 2 3 18 5 11 6 9 11 8 10 12 14 16 12 14 15 21 17 18 19 20 21 0.9607 0.9776 1.8554 1.8251 0.9696 0.9926 0.9617 1.6979 0.9613 1.0092 1.9403 1.8191 1.6028 0.975 0.981 0.9614 1.9655 0.9813 0.9765 1.8462 0.9708 0.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 3 3 6 8 8 8 10 10 12 4 4 6 7 14 14 15 7 10 10 17 16 1 17 17 20 13 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 12 13 13 13 14 16 16 16 17 18 19 19 19 21 3 18 18 6 9 9 10 12 14 12 14 14 6 12 12 11 15 21 21 13 17 18 18 19 16 20 21 21 19 106.6999 129.1866 103.539 109.4902 123.1526 107.1414 107.3098 129.0798 127.1267 105.5121 104.2827 79.1308 107.4998 102.101 108.8558 150.7882 107.419 100.1018 123.2603 153.493 102.4762 111.4961 103.791 159.4672 160.2582 101.8342 104.3758 104.973 160.1568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 1 5 7 1 5 3 6 10 3 6 5 11 16 5 11 7 2 5 7 2 -1 -1 -1 -2 -2 167.3752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.2105 173.0591 187.2823 191.7483 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 18 18 2 3 3 3 9 9 8 8 12 12 14 14 8 10 14 8 10 12 4 6 15 21 14 15 10 18 10 17 16 16 17 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 13 13 13 13 16 16 16 16 17 17 19 5 5 5 5 18 18 11 11 11 11 16 16 16 16 16 16 12 12 12 14 14 14 12 12 14 14 21 21 17 17 18 18 19 19 21 6 9 6 9 16 16 4 12 4 12 17 18 17 18 17 18 11 11 11 13 13 13 7 7 7 7 19 19 19 19 1 1 20 21 13 -75.6351 53.688 60.689 -169.9879 132.3962 7.1118 -129.1132 -21.1769 91.8571 -160.2066 151.7906 -99.3682 -65.9555 42.8857 14.7677 123.6089 -149.8825 81.5687 -20.4023 162.0787 -72.6251 30.7976 29.001 -84.4644 -173.5896 56.6372 -21.7663 -140.4838 41.2607 -74.891 -73.9847 35.6331 49.2526 -59.7864 27.2751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0189800500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.6031,1.1888,.56;-2.9175,1.4607,-.3034;-1.7371,1.6239,.6701;1.8866,.8695,-1.4211;.0166,2.0708,.6864;.3998,1.8181,-.1908;-.1127,-1.3229,-1.6014;-.4825,-1.9051,-2.2667;.2953,2.9701,.8652;-.7209,-1.364,-.7884;1.0107,1.212,-1.6261;.4943,.4039,-1.809;2.3214,-1.2763,-.3394;1.5215,-1.5133,-.8466;2.8649,-2.0639,-.2969;-1.4888,-1.3549,.5439;-.7747,-1.1913,1.1965;-2.0406,-.5489,.5824;.7394,-.5221,1.9506;.5986,.4188,1.7836;1.4173,-.786,1.3096; 0.000000 0.958304 0.000000 0.975431 1.538783 0.000000 4.917721 4.967679 4.251234 0.000000 2.767098 3.156136 1.809801 3.062915 0.000000 3.158631 3.338360 2.311905 2.150345 0.990070 0.000000 4.145159 4.159295 4.059794 2.972602 4.094874 3.481113 0.000000 4.696817 4.594830 4.759541 3.745131 4.977771 4.353161 0.958333 0.000000 3.415678 3.737131 2.445556 3.488825 0.958337 1.566296 4.967954 5.846530 0.000000 3.446437 3.610993 3.476731 3.491077 3.810099 3.426171 1.016111 1.592236 4.748856 0.000000 4.223607 4.152312 3.604448 0.962578 2.659557 1.673447 2.772803 3.515166 3.131943 3.214935 0.000000 3.977749 3.876094 3.551541 1.518388 3.038701 2.151085 1.842206 2.548633 3.711617 2.375740 0.976213 0.000000 5.579984 5.910858 5.089343 2.442033 4.191328 3.645539 2.742205 3.460027 4.856770 3.076449 3.092762 2.884625 0.000000 5.127607 5.370684 4.770826 2.478019 4.178550 3.575773 1.810157 2.487240 4.953235 2.248113 2.880172 2.378410 0.976319 0.000000 6.419808 6.771946 5.976100 3.290239 5.116220 4.599814 3.334214 3.887206 5.770205 3.686353 3.992047 3.741157 0.957903 1.552446 0.000000 2.777088 3.269009 2.991805 4.494685 3.744585 3.764872 2.548871 3.035642 4.689559 1.537770 4.188672 3.544359 3.912029 3.319769 4.490527 0.000000 3.068092 3.724851 3.021409 4.263884 3.395234 3.515735 2.878094 3.548073 4.309540 1.993074 4.114615 3.631546 3.457109 3.090388 4.029691 0.981148 0.000000 1.826617 2.364737 2.195690 4.631237 3.332539 3.486522 3.014045 3.519162 4.233195 2.070033 4.157904 3.612824 4.517260 3.957374 5.208903 0.977520 1.546746 0.000000 4.004111 4.731253 3.518213 3.823732 2.973805 3.190227 3.739525 4.603468 3.683869 3.216086 3.984133 3.879727 2.883707 3.069015 3.456433 2.763562 1.819035 3.098558 0.000000 3.512905 4.219442 2.854337 3.483064 2.066718 2.428098 3.872633 4.793150 2.728466 3.396205 3.524829 3.594087 3.216895 3.391552 3.953347 3.006657 2.196123 3.056886 0.965939 0.000000 4.541532 5.141998 4.020813 3.227592 3.242153 3.173008 3.332117 4.201409 3.945247 3.050800 3.574269 3.463149 1.943399 2.277942 2.511892 3.058696 2.232019 3.541519 0.969651 1.531870 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8638,-.3266,-.427;-2.9807,-.1002,-1.3508;-2.4274,.4467,-.0232;1.5181,1.8928,-.6675;-1.2571,1.6735,.6099;-.5442,1.7871,-.0677;1.0927,-.9265,-1.5082;1.304,-1.4945,-2.2506;-1.549,2.5516,.8593;.3698,-1.3906,-.9654;.7075,1.7995,-1.1782;.7641,.8861,-1.5181;2.6172,.0761,.5388;2.2585,-.4285,-.2161;3.4401,-.3465,.7875;-.6708,-1.975,.0043;-.3892,-1.599,.8656;-1.5352,-1.554,-.1722;.2425,-.4195,2.0979;-.2968,.3499,1.8737;1.1223,-.2128,1.7464; 1.3913231 0.9980014 0.9251945 -19.14356 -19.14210 -19.13991 -19.13898 -19.12797 -19.11288 -19.11228 -1.04522 -1.03638 -1.02706 -1.02627 -1.01645 -1.00778 -0.99361 -0.56709 -0.56157 -0.55160 -0.54579 -0.54278 -0.52569 -0.52336 -0.44689 -0.43964 -0.42067 -0.40303 -0.39924 -0.39366 -0.37083 -0.34264 -0.34046 -0.33757 -0.33534 -0.32633 -0.31635 -0.30398 -0.00962 0.01995 0.03348 0.04773 0.06083 0.07816 0.10232 0.10671 0.11379 0.12297 0.13236 0.14268 0.14744 0.15775 0.15968 0.16434 0.17895 0.18408 0.19305 0.20065 0.20700 0.21377 0.21876 0.23028 0.23797 0.24563 0.25178 0.25387 0.26328 0.26461 0.27466 0.27897 0.28248 0.30229 0.30569 0.33097 0.34704 0.39328 0.41642 0.43024 0.44161 0.45962 0.49905 0.50517 0.51110 0.52222 0.53096 0.54501 0.55961 0.57263 0.58267 0.60201 0.61657 0.62209 0.64344 0.64965 0.89090 0.93062 0.93715 0.94328 0.95408 0.97890 0.98934 0.99895 1.00957 1.02157 1.02684 1.03360 1.04092 1.05137 1.05901 1.07224 1.07359 1.08138 1.08712 1.09539 1.13031 1.19395 1.24117 1.24808 1.26143 1.27648 1.29001 1.29608 1.32601 1.33569 1.33898 1.36792 1.37539 1.38998 1.42909 1.43904 1.44931 1.46169 1.48791 1.51312 1.54719 1.56022 1.58130 1.58673 1.59272 1.63181 1.64259 1.67039 1.68590 1.71661 1.73477 1.76157 1.76761 1.79205 1.81322 1.83209 2.01014 2.01536 2.02495 2.04157 2.04822 2.15716 2.19801 2.23411 2.26408 2.30517 2.33655 2.35660 2.38264 2.45732 2.49405 2.49865 2.51000 2.53367 2.61775 2.64640 2.66169 2.67781 2.69953 2.71648 2.75939 2.78037 2.80021 2.86275 3.05113 3.06445 3.06838 3.09815 3.10688 3.11117 3.11709 3.13579 3.14204 3.16002 3.17949 3.18832 3.19332 3.22875 3.28568 3.30155 3.31750 3.32186 3.34821 3.35827 3.36505 3.64590 3.65616 3.69137 3.70812 3.73382 3.74589 3.80368 3.88513 3.89010 3.89285 3.91019 3.91966 3.92972 3.94697 4.97888 4.98510 4.99491 5.00316 5.00828 5.02159 5.05932 5.34911 5.36277 5.38737 5.41060 5.42237 5.47245 5.50241 5.62414 5.65300 5.65566 5.67230 5.68854 5.71876 5.72551 49.86954 49.88085 49.89648 49.91296 49.91964 49.93382 49.97378 1-A. 2.2234 1.8811 -2.4981 3.8370 -40.9066 -47.4779 -48.1985 -9.5572 2.3090 8.2015 4.6211 -1.9502 -2.6708 -9.5572 2.3090 8.2015 49.3133 27.6593 -30.7859 -0.3982 1.6299 -5.1597 -4.3661 -8.2629 6.3736 -0.1161 -768.1977 -496.5568 -436.6891 -69.2965 59.8775 -48.5457 50.6133 -3.7816 51.5420 -196.1100 -160.7681 -146.9734 3.4086 -15.0477 -19.9619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.6045,1.1978,.6383;-3.191,1.7063,.0722;-1.7518,1.6753,.6606;1.9155,.6153,-1.2157;.0133,2.1392,.6739;.4355,1.8603,-.18;-.0659,-1.4697,-1.6617;-.429,-2.044,-2.3418;.3216,3.0299,.865;-.7121,-1.4767,-.8864;1.1307,1.093,-1.5256;.5474,.3652,-1.8096;2.328,-1.2371,-.3656;1.5727,-1.5918,-.8813;3.0259,-1.8981,-.3855;-1.5367,-1.3797,.4845;-.8339,-1.1865,1.1415;-2.1015,-.5833,.5068;.6822,-.4364,1.8813;.5427,.5083,1.7063;1.3991,-.6997,1.2811; 0.000000 0.960721 0.000000 0.977574 1.555119 0.000000 4.920039 5.378230 4.253597 0.000000 2.782150 3.288933 1.825081 3.084015 0.000000 3.217132 3.638508 2.350519 2.193881 0.992574 0.000000 4.341579 4.781118 4.257483 2.910758 4.299463 3.679106 0.000000 4.911485 5.246025 4.959589 3.719808 5.175838 4.545816 0.961334 0.000000 3.459796 3.836528 2.485089 3.563671 0.961743 1.572531 5.174998 6.049077 0.000000 3.613653 4.146696 3.661877 3.374783 4.004403 3.598804 1.009230 1.587468 4.944200 0.000000 4.317980 4.648247 3.664320 0.969639 2.679761 1.697881 2.831592 3.597168 3.181371 3.226078 0.000000 4.076670 4.394874 3.619964 1.512333 3.098392 2.214361 1.940343 2.653469 3.782161 2.414729 0.974978 0.000000 5.591578 6.270129 5.116640 2.079485 4.223439 3.634541 2.732259 3.486800 4.873077 3.093708 2.865070 2.797021 0.000000 5.247786 5.871869 4.909528 2.258467 4.332471 3.701608 1.819073 2.518769 5.096514 2.287665 2.796168 2.396417 0.981001 0.000000 6.506395 7.200707 6.057199 2.870417 5.147556 4.569225 3.372152 3.972929 5.758620 3.794828 3.719966 3.646020 0.961411 1.565679 0.000000 2.794065 3.525542 3.067608 4.334591 3.849753 3.850788 2.603364 3.107484 4.800246 1.602804 4.155702 3.556811 3.959716 3.402773 4.673647 0.000000 3.012090 3.881627 3.043629 4.044963 3.463529 3.555316 2.920199 3.610027 4.380553 2.052173 4.021044 3.608896 3.503048 3.169753 4.211377 0.981268 0.000000 1.855392 2.572551 2.290714 4.532105 3.451389 3.588749 3.103462 3.611848 4.365190 2.160944 4.169859 3.644410 4.561687 4.055032 5.367914 0.976530 1.540568 0.000000 3.875319 4.781810 3.445891 3.495528 2.922112 3.095935 3.765715 4.653395 3.630180 3.269085 3.761337 3.779384 2.897991 3.124103 3.573221 2.786510 1.846243 3.108038 0.000000 3.394273 4.248085 2.778590 3.230210 2.001491 2.323315 3.953033 4.883205 2.667479 3.498145 3.336656 3.518841 3.244421 3.488099 4.041336 3.062878 2.255262 3.101964 0.970799 0.000000 4.476841 5.321541 3.994223 2.868720 3.216815 3.101069 3.376264 4.274838 3.904311 3.123933 3.341131 3.378092 1.965464 2.345588 2.619171 3.117060 2.289702 3.587076 0.971383 1.540558 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8833,-.4482,-.3988;-3.3964,-.3929,-1.2091;-2.4707,.4281,-.2671;1.6087,1.5251,-.766;-1.3362,1.8086,.1048;-.5561,1.7704,-.5077;1.2908,-1.3359,-1.1974;1.547,-2.0516,-1.7859;-1.6203,2.7266,.145;.5106,-1.6639,-.6477;.8643,1.4572,-1.3836;.8841,.5126,-1.6245;2.5707,.2812,.5947;2.3493,-.4665,-.0005;3.4602,.1307,.9273;-.6771,-1.9741,.383;-.465,-1.3811,1.1355;-1.5328,-1.6368,.0549;.0666,.1345,2.046;-.4621,.8233,1.6118;.977,.2898,1.7449; 1.4202096 0.9925213 0.8869729 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 4.01D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 8.74741140e-01 7.40095382e-01 -9.82835907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.001114677 -0.003282128 0.002060978 -0.002116626 0.002043992 -0.002695911 0.002429958 0.001884915 -0.000008581 0.003769900 -0.001662044 0.000196724 -0.001896761 -0.003366028 0.003214777 0.000970712 0.001175427 -0.001801647 0.002780477 0.001823663 0.000062300 -0.001098558 -0.001772450 -0.002469308 0.001029144 0.003338307 0.000772429 -0.001047972 -0.000939195 -0.000495146 -0.001185430 0.001479109 0.000262166 -0.001036621 -0.002306664 -0.001079145 -0.000875452 0.004441943 0.002378068 -0.002147687 -0.001326396 -0.002764365 0.002708929 -0.002720168 -0.000266677 -0.000869420 -0.001287319 0.000559244 0.000315038 -0.000198748 0.001931261 -0.001514251 0.000900239 0.000947534 -0.002339719 -0.002512990 0.001529808 -0.000187780 0.004478923 -0.000575757 0.003426795 -0.000192388 -0.001758754 0.004478923 0.002000977 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.324290512435 -535.324290972810 -0.000000460374 -535.324290959732 0.000000013078 -535.324290986711 -0.000000026979 -535.324290986737 -0.000000000026 -535.324290986779 -0.000000000042 -535.324290987 6 5.336075133999e+02 -2.057233993457e+03 5.928706229802e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT4153.300S Mon Apr 24 06:17:58 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.637664 0.256399 0.384249 0.277402 -0.766905 0.424186 -0.795452 0.306120 0.301891 0.429512 -0.583464 0.340627 -0.683054 0.367401 0.291860 -0.700954 0.353103 0.398172 -0.644990 0.324206 0.357354 0.00000 -19.14712 -19.14306 -19.13737 -19.13232 -19.12553 -19.10902 -19.10656 -1.04202 -1.03433 -1.02337 -1.01923 -1.01216 -1.00174 -0.98833 -0.56828 -0.55867 -0.54918 -0.54241 -0.53464 -0.52110 -0.51532 -0.44151 -0.43722 -0.42273 -0.40074 -0.39420 -0.38791 -0.36359 -0.34211 -0.33913 -0.33741 -0.32917 -0.32312 -0.31218 -0.29850 -0.00684 0.01908 0.03508 0.04714 0.07197 0.07879 0.10317 0.10635 0.11530 0.11835 0.13593 0.14159 0.15205 0.16079 0.16282 0.17070 0.17831 0.18509 0.19861 0.20312 0.21000 0.21585 0.22305 0.23107 0.23438 0.24806 0.25040 0.25539 0.25974 0.27228 0.27439 0.27935 0.28291 0.29590 0.29734 0.31731 0.34190 0.39625 0.41018 0.43605 0.43872 0.45775 0.49737 0.50886 0.51547 0.52465 0.53568 0.54760 0.56200 0.57622 0.58537 0.60210 0.61864 0.62854 0.64062 0.64961 0.89855 0.91172 0.93669 0.95152 0.95851 0.97639 0.98603 1.00117 1.00912 1.01453 1.01975 1.03383 1.04337 1.05036 1.06128 1.06775 1.07293 1.07698 1.08903 1.09329 1.13558 1.19727 1.22994 1.25144 1.26664 1.28674 1.29785 1.30980 1.32238 1.32670 1.36024 1.37090 1.37697 1.39545 1.41686 1.42330 1.45249 1.47257 1.47874 1.50553 1.53654 1.57002 1.57140 1.58066 1.59860 1.63459 1.64974 1.66413 1.69792 1.73604 1.74680 1.75385 1.77161 1.80652 1.82718 1.84884 2.01198 2.01936 2.02497 2.03690 2.08872 2.16999 2.18774 2.23148 2.27355 2.28222 2.31430 2.32756 2.36423 2.42459 2.44466 2.45967 2.48617 2.50550 2.60874 2.61937 2.64879 2.65925 2.69002 2.74183 2.75657 2.77552 2.78279 2.84965 3.05288 3.06605 3.07781 3.09646 3.11298 3.11815 3.12436 3.13235 3.14459 3.15723 3.17844 3.18460 3.19169 3.21460 3.28795 3.29351 3.30362 3.32445 3.35113 3.36447 3.38291 3.65162 3.66609 3.68523 3.70807 3.72816 3.74387 3.77852 3.88715 3.88844 3.89921 3.91046 3.92175 3.93270 3.94850 4.97072 4.98335 4.98510 4.99228 5.00561 5.02913 5.06518 5.35656 5.36686 5.39753 5.41456 5.41836 5.46757 5.48260 5.62069 5.63204 5.64839 5.65555 5.66986 5.68994 5.71596 49.86956 49.88134 49.89461 49.90409 49.92238 49.93043 49.96116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.655687 0.270530 0.377224 0.294659 -0.756255 0.420140 -0.778560 0.308537 0.304490 0.425810 -0.584845 0.322604 -0.690770 0.355871 0.309176 -0.674741 0.342548 0.378186 -0.645458 0.329550 0.346990 -0.00000 7.45989257e-01 5.82150677e-01 -1.07003486e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8961 1.4797 -2.7198 3.6307 -34.5874 -44.5404 -51.6540 -8.8416 6.7062 7.3315 9.0065 -0.9465 -8.0600 -8.8416 6.7062 7.3315 33.1589 26.9282 -21.5616 -2.7337 2.7160 -9.0585 -1.8948 -13.7741 -5.6271 3.8812 -673.5084 -470.2284 -431.4993 -32.8481 109.1306 -69.9879 49.4626 12.9380 29.7786 -202.5548 -162.5427 -146.0071 19.6213 -7.2410 -16.5295 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.324291 7.578E-9 1.443E-5 1.3630005,5.48213,-6.8451305,-6.1220095,3.7367102,6.8976186 C01 [X(H14O7)] 0.6233907 0.3624211 -1.2330486 0.000014012 0.000005806 -0.000005250 0.000002714 -0.000010634 -0.000002100 -0.000011452 -0.000000983 0.000004796 -0.000004410 -0.000005829 -0.000019569 0.000018511 -0.000012764 -0.000021455 -0.000025497 0.000013950 0.000034113 0.000035055 0.000027014 -0.000002432 -0.000004323 -0.000007874 0.000012150 -0.000007482 -0.000002182 -0.000000230 0.000006159 -0.000010911 0.000009380 0.000029501 -0.000013609 0.000012341 -0.000015991 0.000014134 -0.000007335 0.000007060 0.000007828 0.000005579 -0.000029267 -0.000026027 -0.000005056 -0.000003329 0.000005278 -0.000004903 0.000012422 0.000010924 -0.000030802 -0.000012666 -0.000001932 -0.000002155 -0.000023952 0.000003271 0.000022821 0.000006805 0.000010373 -0.000013852 -0.000002122 -0.000004916 -0.000001770 0.000008254 -0.000000918 0.000015727 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.6045,1.1978,.6383;-3.191,1.7063,.0722;-1.7518,1.6753,.6606;1.9155,.6153,-1.2157;.0133,2.1392,.6739;.4355,1.8603,-.18;-.0659,-1.4697,-1.6617;-.429,-2.044,-2.3418;.3216,3.0299,.865;-.7121,-1.4767,-.8864;1.1307,1.093,-1.5256;.5474,.3652,-1.8096;2.328,-1.2371,-.3656;1.5727,-1.5918,-.8813;3.0259,-1.8981,-.3855;-1.5367,-1.3797,.4845;-.8339,-1.1865,1.1415;-2.1015,-.5833,.5068;.6822,-.4364,1.8813;.5427,.5083,1.7063;1.3991,-.6997,1.2811; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF13 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.6045,1.1978,.6383;-3.191,1.7063,.0722;-1.7518,1.6753,.6606;1.9155,.6153,-1.2157;.0133,2.1392,.6739;.4355,1.8603,-.18;-.0659,-1.4697,-1.6617;-.429,-2.044,-2.3418;.3216,3.0299,.865;-.7121,-1.4767,-.8864;1.1307,1.093,-1.5256;.5474,.3652,-1.8096;2.328,-1.2371,-.3656;1.5727,-1.5918,-.8813;3.0259,-1.8981,-.3855;-1.5367,-1.3797,.4845;-.8339,-1.1865,1.1415;-2.1015,-.5833,.5068;.6822,-.4364,1.8813;.5427,.5083,1.7063;1.3991,-.6997,1.2811; Optimization 7H2O-solo/ CONF13 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 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/7H2O/7H2O-solo/gas/CONF13/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 5 5 6 7 7 7 7 10 11 13 13 13 16 16 17 19 19 2 3 18 5 11 6 9 11 8 10 12 14 16 12 14 15 21 17 18 19 20 21 0.9607 0.9776 1.8554 1.8251 0.9696 0.9926 0.9617 1.6979 0.9613 1.0092 1.9403 1.8191 1.6028 0.975 0.981 0.9614 1.9655 0.9813 0.9765 1.8462 0.9708 0.9714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 3 3 3 6 8 8 8 10 10 12 4 4 6 7 14 14 15 7 10 10 17 16 1 17 17 20 13 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 12 13 13 13 14 16 16 16 17 18 19 19 19 21 3 18 18 6 9 9 10 12 14 12 14 14 6 12 12 11 15 21 21 13 17 18 18 19 16 20 21 21 19 106.6999 129.1866 103.539 109.4902 123.1526 107.1414 107.3098 129.0798 127.1267 105.5121 104.2827 79.1308 107.4998 102.101 108.8558 150.7882 107.419 100.1018 123.2603 153.493 102.4762 111.4961 103.791 159.4672 160.2582 101.8342 104.3758 104.973 160.1568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 1 5 7 1 5 7 3 6 10 3 6 10 5 11 16 5 11 16 7 2 5 7 2 5 -1 -1 -1 -2 -2 -2 167.3752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2105 173.0591 187.2823 191.7483 186.8168 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 18 18 2 3 3 3 9 9 8 8 12 12 14 14 8 10 14 8 10 12 4 6 15 21 14 15 10 18 10 17 16 16 17 20 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 13 13 13 13 16 16 16 16 17 17 19 19 5 5 5 5 18 18 11 11 11 11 16 16 16 16 16 16 12 12 12 14 14 14 12 12 14 14 21 21 17 17 18 18 19 19 21 21 6 9 6 9 16 16 4 12 4 12 17 18 17 18 17 18 11 11 11 13 13 13 7 7 7 7 19 19 19 19 1 1 20 21 13 13 -75.6351 53.688 60.689 -169.9879 132.3962 7.1118 -129.1132 -21.1769 91.8571 -160.2066 151.7906 -99.3682 -65.9555 42.8857 14.7677 123.6089 -149.8825 81.5687 -20.4023 162.0787 -72.6251 30.7976 29.001 -84.4644 -173.5896 56.6372 -21.7663 -140.4838 41.2607 -74.891 -73.9847 35.6331 49.2526 -59.7864 27.2751 -79.445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00053 0.00090 0.00114 0.00132 0.00136 0.00193 0.00283 0.00374 0.00457 0.00506 0.00665 0.00732 0.00801 0.00854 0.00968 0.01116 0.01229 0.01282 0.01440 0.01532 0.01542 0.01651 0.01881 0.02005 0.02091 0.02178 0.02407 0.02617 0.02729 0.02786 0.03038 0.03424 0.04888 0.05483 0.05781 0.06091 0.07468 0.08192 0.08353 0.08770 0.11764 0.27745 0.37263 0.42751 0.44228 0.46923 0.47468 0.47971 0.49091 0.49525 0.49804 0.50770 0.54135 0.54226 0.54254 0.54447 Angle between quadratic step and forces= 71.33 degrees. 1 2 3 0.00121519 0.00000200 0.00000000 0.00000230 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.81550 1.84735 3.50618 3.44890 1.83235 1.87569 1.81743 3.20853 1.81666 1.90717 3.66672 3.43755 3.02886 1.84244 1.85382 1.81680 3.71419 1.85433 1.84537 3.48889 1.83454 1.83565 1.86226 2.25473 1.80710 1.91097 2.14942 1.86997 1.87291 2.25287 2.21878 1.84153 1.82008 1.38109 1.87623 1.78200 1.89989 2.63175 1.87482 1.74711 2.15130 2.67896 1.78855 1.94597 1.81150 2.78323 2.79703 1.77734 1.82170 1.83212 2.79526 2.92125 3.11036 3.02045 3.26869 3.34664 3.26057 -1.32008 0.93703 1.05922 -2.96685 2.31075 0.12412 -2.25345 -0.36961 1.60321 -2.79613 2.64925 -1.73430 -1.15114 0.74850 0.25775 2.15738 -2.61594 1.42364 -0.35609 2.82881 -1.26755 0.53752 0.50616 -1.47418 -3.02971 0.98851 -0.37989 -2.45191 0.72013 -1.30709 -1.29128 0.62191 0.85962 -1.04347 0.47604 -1.38658 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00057 0.00023 0.00005 -0.00013 -0.00000 0.00073 0.00001 0.00003 0.00261 -0.00179 -0.00032 -0.00010 0.00015 -0.00001 0.00081 -0.00004 0.00005 0.00056 -0.00001 -0.00004 -0.00005 -0.00224 -0.00056 0.00044 -0.00072 -0.00001 -0.00036 0.00147 -0.00127 -0.00034 -0.00044 0.00092 0.00061 -0.00010 -0.00041 -0.00298 0.00006 0.00001 0.00137 0.00020 -0.00007 0.00093 0.00010 -0.00028 -0.00003 -0.00047 0.00062 0.00009 -0.00155 0.00010 -0.00016 0.00065 -0.00011 0.00001 -0.00027 0.00424 0.00402 0.00083 0.00061 -0.00658 -0.00389 0.00199 0.00195 0.00257 0.00253 -0.00257 -0.00208 -0.00118 -0.00069 -0.00024 0.00025 0.00079 0.00033 0.00052 0.00048 -0.00162 -0.00171 -0.00040 -0.00088 0.00411 0.00249 -0.00167 -0.00252 -0.00020 -0.00123 0.00362 0.00396 -0.00021 -0.00034 0.00135 0.00162 0.00000 -0.00002 -0.00057 0.00023 0.00005 -0.00013 -0.00000 0.00073 0.00001 0.00003 0.00261 -0.00179 -0.00032 -0.00010 0.00015 -0.00001 0.00081 -0.00004 0.00005 0.00056 -0.00001 -0.00004 -0.00005 -0.00224 -0.00056 0.00044 -0.00072 -0.00001 -0.00036 0.00147 -0.00127 -0.00034 -0.00044 0.00092 0.00061 -0.00010 -0.00041 -0.00298 0.00006 0.00001 0.00137 0.00020 -0.00007 0.00093 0.00010 -0.00028 -0.00003 -0.00047 0.00062 0.00009 -0.00155 0.00010 -0.00016 0.00065 -0.00012 0.00001 -0.00027 0.00424 0.00402 0.00083 0.00061 -0.00658 -0.00390 0.00199 0.00195 0.00257 0.00253 -0.00257 -0.00208 -0.00118 -0.00069 -0.00024 0.00025 0.00079 0.00033 0.00052 0.00048 -0.00162 -0.00171 -0.00040 -0.00088 0.00411 0.00249 -0.00167 -0.00252 -0.00020 -0.00123 0.00362 0.00396 -0.00021 -0.00034 0.00136 0.00162 1.81550 1.84733 3.50561 3.44913 1.83240 1.87557 1.81743 3.20926 1.81667 1.90720 3.66933 3.43576 3.02854 1.84234 1.85397 1.81679 3.71500 1.85429 1.84543 3.48945 1.83454 1.83561 1.86221 2.25249 1.80653 1.91140 2.14870 1.86996 1.87255 2.25434 2.21751 1.84119 1.81964 1.38202 1.87683 1.78190 1.89948 2.62877 1.87487 1.74711 2.15267 2.67916 1.78848 1.94691 1.81159 2.78295 2.79701 1.77687 1.82232 1.83222 2.79371 2.92135 3.11020 3.02110 3.26858 3.34665 3.26030 -1.31584 0.94105 1.06005 -2.96624 2.30417 0.12023 -2.25146 -0.36766 1.60578 -2.79360 2.64668 -1.73638 -1.15232 0.74781 0.25750 2.15763 -2.61515 1.42398 -0.35556 2.82929 -1.26916 0.53581 0.50576 -1.47506 -3.02560 0.99100 -0.38157 -2.45443 0.71993 -1.30833 -1.28766 0.62588 0.85940 -1.04381 0.47740 -1.38496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.005627 0.001216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.124014e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.4503161930 21 21 21 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) -0.0187501026 0.000000 0.960721 0.000000 0.977574 1.555119 0.000000 4.920039 5.378230 4.253597 0.000000 2.782150 3.288933 1.825081 3.084015 0.000000 3.217132 3.638508 2.350519 2.193881 0.992574 0.000000 4.341579 4.781118 4.257483 2.910758 4.299463 3.679106 0.000000 4.911485 5.246025 4.959589 3.719808 5.175838 4.545816 0.961334 0.000000 3.459796 3.836528 2.485089 3.563671 0.961743 1.572531 5.174998 6.049077 0.000000 3.613653 4.146696 3.661877 3.374783 4.004403 3.598804 1.009230 1.587468 4.944200 0.000000 4.317980 4.648247 3.664320 0.969639 2.679761 1.697881 2.831592 3.597168 3.181371 3.226078 0.000000 4.076670 4.394874 3.619964 1.512333 3.098392 2.214361 1.940343 2.653469 3.782161 2.414729 0.974978 0.000000 5.591578 6.270129 5.116640 2.079485 4.223439 3.634541 2.732259 3.486800 4.873077 3.093708 2.865070 2.797021 0.000000 5.247786 5.871869 4.909528 2.258467 4.332471 3.701608 1.819073 2.518769 5.096514 2.287665 2.796168 2.396417 0.981001 0.000000 6.506395 7.200707 6.057199 2.870417 5.147556 4.569225 3.372152 3.972929 5.758620 3.794828 3.719966 3.646020 0.961411 1.565679 0.000000 2.794065 3.525542 3.067608 4.334591 3.849753 3.850788 2.603364 3.107484 4.800246 1.602804 4.155702 3.556811 3.959716 3.402773 4.673647 0.000000 3.012090 3.881627 3.043629 4.044963 3.463529 3.555316 2.920199 3.610027 4.380553 2.052173 4.021044 3.608896 3.503048 3.169753 4.211377 0.981268 0.000000 1.855392 2.572551 2.290714 4.532105 3.451389 3.588749 3.103462 3.611848 4.365190 2.160944 4.169859 3.644410 4.561687 4.055032 5.367914 0.976530 1.540568 0.000000 3.875319 4.781810 3.445891 3.495528 2.922112 3.095935 3.765715 4.653395 3.630180 3.269085 3.761337 3.779384 2.897991 3.124103 3.573221 2.786510 1.846243 3.108038 0.000000 3.394273 4.248085 2.778590 3.230210 2.001491 2.323315 3.953033 4.883205 2.667479 3.498145 3.336656 3.518841 3.244421 3.488099 4.041336 3.062878 2.255262 3.101964 0.970799 0.000000 4.476841 5.321541 3.994223 2.868720 3.216815 3.101069 3.376264 4.274838 3.904311 3.123933 3.341131 3.378092 1.965464 2.345588 2.619171 3.117060 2.289702 3.587076 0.971383 1.540558 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8833,-.4482,-.3988;-3.3964,-.3929,-1.2091;-2.4707,.4281,-.2671;1.6087,1.5251,-.766;-1.3362,1.8086,.1048;-.5561,1.7704,-.5077;1.2908,-1.3359,-1.1974;1.547,-2.0516,-1.7859;-1.6203,2.7266,.145;.5106,-1.6639,-.6477;.8643,1.4572,-1.3836;.8841,.5126,-1.6245;2.5707,.2812,.5947;2.3493,-.4665,-.0005;3.4602,.1307,.9273;-.6771,-1.9741,.383;-.465,-1.3811,1.1355;-1.5328,-1.6368,.0549;.0666,.1345,2.046;-.4621,.8233,1.6118;.977,.2898,1.7449; 1.4202096 0.9925213 0.8869729 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= 238 RedAO= T EigKep= 4.01D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.324290986783 -535.324290987 1 5.336075219630e+02 -2.057234001664e+03 5.928706226234e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.13D+01 1.09D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.72D+00 2.04D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.71D-02 1.17D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.57D-05 7.35D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.08D-08 1.95D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.56D-11 6.37D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.01D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.362 -0.594 60.362 0.633 1.526 57.841 75.227 -0.691 71.529 1.445 2.537 69.292 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1757.500S Mon Apr 24 06:21:39 2023 -19.14712 -19.14306 -19.13737 -19.13232 -19.12553 -19.10902 -19.10656 -1.04202 -1.03433 -1.02337 -1.01923 -1.01216 -1.00174 -0.98833 -0.56828 -0.55867 -0.54918 -0.54241 -0.53464 -0.52110 -0.51532 -0.44151 -0.43722 -0.42273 -0.40074 -0.39420 -0.38791 -0.36359 -0.34211 -0.33913 -0.33741 -0.32917 -0.32312 -0.31218 -0.29850 -0.00684 0.01908 0.03508 0.04714 0.07197 0.07879 0.10317 0.10635 0.11530 0.11835 0.13593 0.14159 0.15205 0.16079 0.16282 0.17070 0.17831 0.18509 0.19861 0.20312 0.21000 0.21585 0.22305 0.23107 0.23438 0.24806 0.25040 0.25539 0.25974 0.27228 0.27439 0.27935 0.28291 0.29590 0.29734 0.31731 0.34190 0.39625 0.41018 0.43605 0.43872 0.45775 0.49737 0.50886 0.51547 0.52465 0.53568 0.54760 0.56200 0.57622 0.58537 0.60210 0.61864 0.62854 0.64062 0.64961 0.89855 0.91172 0.93669 0.95152 0.95851 0.97639 0.98603 1.00117 1.00912 1.01453 1.01975 1.03383 1.04337 1.05036 1.06128 1.06775 1.07293 1.07698 1.08903 1.09329 1.13558 1.19727 1.22994 1.25144 1.26664 1.28674 1.29785 1.30980 1.32238 1.32670 1.36024 1.37090 1.37697 1.39545 1.41686 1.42330 1.45249 1.47257 1.47874 1.50553 1.53654 1.57002 1.57140 1.58066 1.59860 1.63459 1.64974 1.66413 1.69792 1.73604 1.74680 1.75385 1.77161 1.80652 1.82718 1.84884 2.01198 2.01936 2.02497 2.03690 2.08872 2.16999 2.18774 2.23148 2.27355 2.28222 2.31430 2.32756 2.36423 2.42459 2.44466 2.45967 2.48617 2.50550 2.60874 2.61936 2.64879 2.65925 2.69002 2.74183 2.75657 2.77552 2.78279 2.84965 3.05288 3.06605 3.07781 3.09646 3.11298 3.11815 3.12436 3.13235 3.14459 3.15723 3.17844 3.18460 3.19169 3.21460 3.28795 3.29351 3.30362 3.32445 3.35113 3.36447 3.38291 3.65162 3.66609 3.68523 3.70807 3.72816 3.74387 3.77852 3.88715 3.88844 3.89921 3.91046 3.92175 3.93270 3.94850 4.97072 4.98335 4.98510 4.99228 5.00561 5.02913 5.06518 5.35656 5.36686 5.39753 5.41456 5.41836 5.46757 5.48260 5.62069 5.63204 5.64839 5.65555 5.66986 5.68994 5.71596 49.86956 49.88134 49.89461 49.90409 49.92238 49.93043 49.96116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.655687 0.270530 0.377224 0.294659 -0.756255 0.420140 -0.778560 0.308537 0.304490 0.425810 -0.584845 0.322604 -0.690770 0.355871 0.309176 -0.674742 0.342548 0.378186 -0.645458 0.329550 0.346990 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.007933 -0.031624 -0.044214 0.032418 -0.025723 0.045993 0.031083 0.00000 7.45989386e-01 5.82150761e-01 -1.07003527e+00 6.63624437e+01 -5.93952431e-01 6.03618845e+01 6.33199020e-01 1.52598172e+00 5.78409476e+01 -1.6376 -0.0009 -0.0009 -0.0008 4.3172 6.8140 54.5006 66.2060 76.5170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.4976 66.2055 76.5168 85.1604 90.8271 131.0905 159.4963 167.9096 185.8464 193.3537 208.2614 220.6148 228.6283 258.0368 260.8930 300.0256 316.4870 330.5758 339.2489 413.7364 416.7988 453.4721 490.5478 510.7717 567.5088 569.4521 599.4833 628.8818 689.3844 729.8966 760.3280 775.2550 798.2142 919.0494 994.9591 1120.2984 1628.9852 1635.5332 1662.3782 1671.1904 1687.9259 1721.8642 1746.2698 2965.9947 3275.3129 3495.7997 3513.4018 3557.5135 3616.9723 3646.2837 3674.9568 3734.2488 3755.1380 3880.4955 3883.7873 3887.9119 3895.5903 4.6636 5.1295 6.7552 6.5649 7.1830 4.4601 5.6337 4.2729 1.4088 4.5843 3.6455 6.1863 5.0977 4.7546 1.2988 4.7824 1.0831 2.8273 1.3704 1.1050 1.0768 1.0389 1.0670 1.0588 1.0755 1.0526 1.0367 1.0502 1.0801 1.0422 1.0441 1.0723 1.0625 1.0847 1.0408 1.0428 1.0752 1.0755 1.0716 1.0720 1.0712 1.0717 1.0644 1.0715 1.0661 1.0622 1.0632 1.0589 1.0671 1.0570 1.0474 1.0810 1.0709 1.0665 1.0658 1.0685 1.0693 0.0082 0.0132 0.0233 0.0281 0.0349 0.0452 0.0844 0.0710 0.0287 0.1010 0.0932 0.1774 0.1570 0.1865 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0.547600e+00 -0.261536 -0.602209 20 0.426421e+00 -0.370161 -0.852327 21 0.422309e+00 -0.374370 -0.862019 22 0.377097e+00 -0.423547 -0.975253 23 0.337839e+00 -0.471290 -1.085184 24 0.318685e+00 -0.496639 -1.143553 25 0.271861e+00 -0.565653 -1.302463 26 0.270415e+00 -0.567969 -1.307797 27 0.249213e+00 -0.603430 -1.389449 0.426135e+06 5.629547 12.962511 1 0.432435e+01 0.635921 1.464261 2 0.365660e+01 0.563077 1.296533 3 0.323892e+01 0.510401 1.175241 4 0.296750e+01 0.472390 1.087718 5 0.281794e+01 0.449931 1.036005 6 0.213314e+01 0.329020 0.757597 7 0.186276e+01 0.270157 0.622059 8 0.180094e+01 0.255499 0.588308 9 0.168878e+01 0.227574 0.524009 10 0.164839e+01 0.217060 0.499798 11 0.157740e+01 0.197940 0.455775 12 0.152639e+01 0.183666 0.422906 13 0.149651e+01 0.175080 0.403136 14 0.140426e+01 0.147448 0.339512 15 0.139653e+01 0.145052 0.333994 16 0.130733e+01 0.116384 0.267984 17 0.127735e+01 0.106310 0.244787 18 0.125448e+01 0.098464 0.226721 19 0.124153e+01 0.093957 0.216344 20 0.115714e+01 0.063387 0.145953 21 0.115448e+01 0.062387 0.143650 22 0.112626e+01 0.051639 0.118903 23 0.110344e+01 0.042747 0.098429 24 0.109292e+01 0.038590 0.088857 25 0.106913e+01 0.029030 0.066845 26 0.106844e+01 0.028750 0.066200 27 0.105867e+01 0.024759 0.057009 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.776188e+06 5.889967 13.562150 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8961 1.4797 -2.7198 3.6307 -34.5874 -44.5404 -51.6540 -8.8416 6.7062 7.3315 9.0065 -0.9465 -8.0600 -8.8416 6.7062 7.3315 33.1589 26.9282 -21.5616 -2.7337 2.7160 -9.0585 -1.8948 -13.7741 -5.6271 3.8812 -673.5082 -470.2284 -431.4993 -32.8482 109.1306 -69.9879 49.4626 12.9380 29.7786 -202.5547 -162.5427 -146.0071 19.6213 -7.2410 -16.5295 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.324291 2.068E-9 1.443E-5 0.176898 0.1934025 -535.1308885 -535.1299443 -535.1892761 1.362999,5.4821313,-6.8451303,-6.1220119,3.7367104,6.8976192 C01 [X(H14O7)] 0.6233908 0.3624212 -1.2330491 -0.8719138 0.0347239 0.0479139 0.00125 -0.6714995 -0.1332727 0.0629894 -0.1413557 -0.5511863 0.3200444 -0.0146194 -0.0290072 0.042718 0.2095552 0.0778145 -0.0575144 0.0763728 0.2732309 0.7341632 0.1042862 -0.0080966 0.1255779 0.2823493 0.0342749 -0.0018402 0.0558607 0.2733852 0.3404299 -0.0481509 -0.0001196 -0.0058629 0.3782239 -0.062284 0.0071232 -0.0823389 0.3165276 -0.8145242 0.1622486 0.0688089 0.1270392 -0.6892557 -0.088484 0.0637032 -0.1440859 -0.8206824 0.3706033 -0.1854382 -0.2091781 -0.1857596 0.4247538 0.2675816 -0.2331392 0.2869508 0.7120419 -0.8688624 0.0870239 0.1989833 0.0365253 -0.6859561 0.0161202 0.1462895 -0.0360937 -0.9390999 0.2382728 -0.0721636 -0.0424022 -0.0452426 0.2690046 -0.0455197 0.0078478 -0.0129268 0.2854481 0.2670301 -0.0676421 0.0180161 -0.0390068 0.2325067 -0.0015644 0.0387017 0.0464739 0.2961767 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-0.0399817 0.3345602 0.3721195 -0.0828982 -0.0709214 -0.1048993 0.2987465 0.116058 -0.0724872 0.0903612 0.4460977 64.0340719|-2.5201393|61.8153421|-1.0003204|2.785331|58.7158617 0.000013997 0.000005780 -0.000005234 0.000002697 -0.000010626 -0.000002112 -0.000011409 -0.000000973 0.000004794 -0.000004402 -0.000005833 -0.000019562 0.000018495 -0.000012774 -0.000021445 -0.000025491 0.000013934 0.000034096 0.000035059 0.000027004 -0.000002427 -0.000004318 -0.000007870 0.000012157 -0.000007478 -0.000002164 -0.000000224 0.000006167 -0.000010904 0.000009366 0.000029500 -0.000013586 0.000012338 -0.000016000 0.000014117 -0.000007333 0.000007071 0.000007875 0.000005602 -0.000029339 -0.000026033 -0.000005084 -0.000003284 0.000005245 -0.000004898 0.000012405 0.000010871 -0.000030806 -0.000012629 -0.000001916 -0.000002139 -0.000023972 0.000003317 0.000022814 0.000006794 0.000010366 -0.000013833 -0.000002127 -0.000004905 -0.000001778 0.000008264 -0.000000927 0.000015710 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.6045,1.1978,.6383;-3.191,1.7063,.0722;-1.7518,1.6753,.6606;1.9155,.6153,-1.2157;.0133,2.1392,.6739;.4355,1.8603,-.18;-.0659,-1.4697,-1.6617;-.429,-2.044,-2.3418;.3216,3.0299,.865;-.7121,-1.4767,-.8864;1.1307,1.093,-1.5256;.5474,.3652,-1.8096;2.328,-1.2371,-.3656;1.5727,-1.5918,-.8813;3.0259,-1.8981,-.3855;-1.5367,-1.3797,.4845;-.8339,-1.1865,1.1415;-2.1015,-.5833,.5068;.6822,-.4364,1.8813;.5427,.5083,1.7063;1.3991,-.6997,1.2811; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.6045,1.1978,.6383;-3.191,1.7063,.0722;-1.7518,1.6753,.6606;1.9155,.6153,-1.2157;.0133,2.1392,.6739;.4355,1.8603,-.18;-.0659,-1.4697,-1.6617;-.429,-2.044,-2.3418;.3216,3.0299,.865;-.7121,-1.4767,-.8864;1.1307,1.093,-1.5256;.5474,.3652,-1.8096;2.328,-1.2371,-.3656;1.5727,-1.5918,-.8813;3.0259,-1.8981,-.3855;-1.5367,-1.3797,.4845;-.8339,-1.1865,1.1415;-2.1015,-.5833,.5068;.6822,-.4364,1.8813;.5427,.5083,1.7063;1.3991,-.6997,1.2811; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF13 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 395.4503161930 21 21 21 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) -0.0187501026 0.000000 0.960721 0.000000 0.977574 1.555119 0.000000 4.920039 5.378230 4.253597 0.000000 2.782150 3.288933 1.825081 3.084015 0.000000 3.217132 3.638508 2.350519 2.193881 0.992574 0.000000 4.341579 4.781118 4.257483 2.910758 4.299463 3.679106 0.000000 4.911485 5.246025 4.959589 3.719808 5.175838 4.545816 0.961334 0.000000 3.459796 3.836528 2.485089 3.563671 0.961743 1.572531 5.174998 6.049077 0.000000 3.613653 4.146696 3.661877 3.374783 4.004403 3.598804 1.009230 1.587468 4.944200 0.000000 4.317980 4.648247 3.664320 0.969639 2.679761 1.697881 2.831592 3.597168 3.181371 3.226078 0.000000 4.076670 4.394874 3.619964 1.512333 3.098392 2.214361 1.940343 2.653469 3.782161 2.414729 0.974978 0.000000 5.591578 6.270129 5.116640 2.079485 4.223439 3.634541 2.732259 3.486800 4.873077 3.093708 2.865070 2.797021 0.000000 5.247786 5.871869 4.909528 2.258467 4.332471 3.701608 1.819073 2.518769 5.096514 2.287665 2.796168 2.396417 0.981001 0.000000 6.506395 7.200707 6.057199 2.870417 5.147556 4.569225 3.372152 3.972929 5.758620 3.794828 3.719966 3.646020 0.961411 1.565679 0.000000 2.794065 3.525542 3.067608 4.334591 3.849753 3.850788 2.603364 3.107484 4.800246 1.602804 4.155702 3.556811 3.959716 3.402773 4.673647 0.000000 3.012090 3.881627 3.043629 4.044963 3.463529 3.555316 2.920199 3.610027 4.380553 2.052173 4.021044 3.608896 3.503048 3.169753 4.211377 0.981268 0.000000 1.855392 2.572551 2.290714 4.532105 3.451389 3.588749 3.103462 3.611848 4.365190 2.160944 4.169859 3.644410 4.561687 4.055032 5.367914 0.976530 1.540568 0.000000 3.875319 4.781810 3.445891 3.495528 2.922112 3.095935 3.765715 4.653395 3.630180 3.269085 3.761337 3.779384 2.897991 3.124103 3.573221 2.786510 1.846243 3.108038 0.000000 3.394273 4.248085 2.778590 3.230210 2.001491 2.323315 3.953033 4.883205 2.667479 3.498145 3.336656 3.518841 3.244421 3.488099 4.041336 3.062878 2.255262 3.101964 0.970799 0.000000 4.476841 5.321541 3.994223 2.868720 3.216815 3.101069 3.376264 4.274838 3.904311 3.123933 3.341131 3.378092 1.965464 2.345588 2.619171 3.117060 2.289702 3.587076 0.971383 1.540558 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8833,-.4482,-.3988;-3.3964,-.3929,-1.2091;-2.4707,.4281,-.2671;1.6087,1.5251,-.766;-1.3362,1.8086,.1048;-.5561,1.7704,-.5077;1.2908,-1.3359,-1.1974;1.547,-2.0516,-1.7859;-1.6203,2.7266,.145;.5106,-1.6639,-.6477;.8643,1.4572,-1.3836;.8841,.5126,-1.6245;2.5707,.2812,.5947;2.3493,-.4665,-.0005;3.4602,.1307,.9273;-.6771,-1.9741,.383;-.465,-1.3811,1.1355;-1.5328,-1.6368,.0549;.0666,.1345,2.046;-.4621,.8233,1.6118;.977,.2898,1.7449; 1.4202096 0.9925213 0.8869729 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= 238 RedAO= T EigKep= 4.01D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.324290986782 -535.324290987 1 5.336075090426e+02 -2.057233998055e+03 5.928706319347e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT26.600S Mon Apr 24 06:21:43 2023 -19.14712 -19.14306 -19.13737 -19.13232 -19.12553 -19.10902 -19.10656 -1.04202 -1.03433 -1.02337 -1.01923 -1.01216 -1.00174 -0.98833 -0.56828 -0.55867 -0.54918 -0.54241 -0.53464 -0.52110 -0.51532 -0.44151 -0.43722 -0.42273 -0.40074 -0.39420 -0.38791 -0.36359 -0.34211 -0.33913 -0.33741 -0.32917 -0.32312 -0.31218 -0.29850 -0.00684 0.01908 0.03508 0.04714 0.07197 0.07879 0.10317 0.10635 0.11530 0.11835 0.13593 0.14159 0.15205 0.16079 0.16282 0.17070 0.17831 0.18509 0.19861 0.20312 0.21000 0.21585 0.22305 0.23107 0.23438 0.24806 0.25040 0.25539 0.25974 0.27228 0.27439 0.27935 0.28291 0.29590 0.29734 0.31731 0.34190 0.39625 0.41018 0.43605 0.43872 0.45775 0.49737 0.50886 0.51547 0.52465 0.53568 0.54760 0.56200 0.57622 0.58537 0.60210 0.61864 0.62854 0.64062 0.64961 0.89855 0.91172 0.93669 0.95152 0.95851 0.97639 0.98603 1.00117 1.00912 1.01453 1.01975 1.03383 1.04337 1.05036 1.06128 1.06775 1.07293 1.07698 1.08903 1.09329 1.13558 1.19727 1.22994 1.25144 1.26664 1.28674 1.29785 1.30980 1.32238 1.32670 1.36024 1.37090 1.37697 1.39545 1.41686 1.42330 1.45249 1.47257 1.47874 1.50553 1.53654 1.57002 1.57140 1.58066 1.59860 1.63459 1.64974 1.66413 1.69792 1.73604 1.74680 1.75385 1.77161 1.80652 1.82718 1.84884 2.01198 2.01936 2.02497 2.03690 2.08872 2.16999 2.18774 2.23148 2.27355 2.28222 2.31430 2.32756 2.36423 2.42459 2.44466 2.45967 2.48617 2.50550 2.60874 2.61937 2.64879 2.65925 2.69002 2.74183 2.75657 2.77552 2.78279 2.84965 3.05288 3.06605 3.07781 3.09646 3.11298 3.11815 3.12436 3.13235 3.14459 3.15723 3.17844 3.18460 3.19169 3.21460 3.28795 3.29351 3.30362 3.32445 3.35113 3.36447 3.38291 3.65162 3.66609 3.68523 3.70807 3.72816 3.74387 3.77852 3.88715 3.88844 3.89921 3.91046 3.92175 3.93270 3.94850 4.97072 4.98335 4.98510 4.99228 5.00561 5.02913 5.06518 5.35656 5.36686 5.39753 5.41456 5.41836 5.46757 5.48260 5.62069 5.63204 5.64839 5.65555 5.66986 5.68994 5.71596 49.86956 49.88134 49.89461 49.90409 49.92238 49.93043 49.96116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.655687 0.270530 0.377224 0.294659 -0.756255 0.420140 -0.778560 0.308537 0.304490 0.425810 -0.584845 0.322604 -0.690770 0.355871 0.309176 -0.674741 0.342548 0.378186 -0.645458 0.329550 0.346990 -0.00000 1.8961 1.4797 -2.7198 3.6307 -34.5874 -44.5404 -51.6540 -8.8416 6.7062 7.3315 9.0065 -0.9465 -8.0600 -8.8416 6.7062 7.3315 33.1589 26.9282 -21.5616 -2.7337 2.7160 -9.0585 -1.8948 -13.7741 -5.6271 3.8812 -673.5086 -470.2285 -431.4993 -32.8481 109.1305 -69.9879 49.4626 12.9380 29.7786 -202.5548 -162.5427 -146.0071 19.6213 -7.2410 -16.5295 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.324291 RMSD=3.270e-09 Dipole=0.6233906,0.3624211,-1.2330484 Quadrupole=1.3630014,5.4821287,-6.8451301,-6.1220077,3.7367102,6.897618 PG=C01 [X(H14O7)] 0 -2.6044623297 1.1977657462 0.6382793089 0 -3.1909767282 1.7062681473 0.0722313941 0 -1.7517739677 1.675339161 0.660561792 0 1.9155349188 0.6153143926 -1.215678579 0 0.0133360495 2.1391564454 0.6739494271 0 0.4355087718 1.8602975655 -0.1799893112 0 -0.0659486974 -1.4697067937 -1.6616873456 0 -0.4289829499 -2.0440281933 -2.3417788871 0 0.3216486737 3.0298881389 0.8649734855 0 -0.7120791947 -1.4766715139 -0.8864376748 0 1.1307057347 1.0929902857 -1.5256273901 0 0.5473708212 0.3652042829 -1.8095831823 0 2.3280375849 -1.2370869492 -0.365556448 0 1.5726818473 -1.5917907215 -0.881294208 0 3.0258609618 -1.8981130746 -0.3855250775 0 -1.5367251833 -1.3796539674 0.4845212929 0 -0.8338754474 -1.1864569253 1.1414569469 0 -2.1014665601 -0.5832992573 0.5068201364 0 0.6822345249 -0.4364011109 1.8813494108 0 0.5427411584 0.5082506245 1.7063461039 0 1.3991230135 -0.6996652927 1.2810597035 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.6045,1.1978,.6383;-3.191,1.7063,.0722;-1.7518,1.6753,.6606;1.9155,.6153,-1.2157;.0133,2.1392,.6739;.4355,1.8603,-.18;-.0659,-1.4697,-1.6617;-.429,-2.044,-2.3418;.3216,3.0299,.865;-.7121,-1.4767,-.8864;1.1307,1.093,-1.5256;.5474,.3652,-1.8096;2.328,-1.2371,-.3656;1.5727,-1.5918,-.8813;3.0259,-1.8981,-.3855;-1.5367,-1.3797,.4845;-.8339,-1.1865,1.1415;-2.1015,-.5833,.5068;.6822,-.4364,1.8813;.5427,.5083,1.7063;1.3991,-.6997,1.2811; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF13 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 395.4503161930 21 21 21 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) -0.0187501026 0.000000 0.960721 0.000000 0.977574 1.555119 0.000000 4.920039 5.378230 4.253597 0.000000 2.782150 3.288933 1.825081 3.084015 0.000000 3.217132 3.638508 2.350519 2.193881 0.992574 0.000000 4.341579 4.781118 4.257483 2.910758 4.299463 3.679106 0.000000 4.911485 5.246025 4.959589 3.719808 5.175838 4.545816 0.961334 0.000000 3.459796 3.836528 2.485089 3.563671 0.961743 1.572531 5.174998 6.049077 0.000000 3.613653 4.146696 3.661877 3.374783 4.004403 3.598804 1.009230 1.587468 4.944200 0.000000 4.317980 4.648247 3.664320 0.969639 2.679761 1.697881 2.831592 3.597168 3.181371 3.226078 0.000000 4.076670 4.394874 3.619964 1.512333 3.098392 2.214361 1.940343 2.653469 3.782161 2.414729 0.974978 0.000000 5.591578 6.270129 5.116640 2.079485 4.223439 3.634541 2.732259 3.486800 4.873077 3.093708 2.865070 2.797021 0.000000 5.247786 5.871869 4.909528 2.258467 4.332471 3.701608 1.819073 2.518769 5.096514 2.287665 2.796168 2.396417 0.981001 0.000000 6.506395 7.200707 6.057199 2.870417 5.147556 4.569225 3.372152 3.972929 5.758620 3.794828 3.719966 3.646020 0.961411 1.565679 0.000000 2.794065 3.525542 3.067608 4.334591 3.849753 3.850788 2.603364 3.107484 4.800246 1.602804 4.155702 3.556811 3.959716 3.402773 4.673647 0.000000 3.012090 3.881627 3.043629 4.044963 3.463529 3.555316 2.920199 3.610027 4.380553 2.052173 4.021044 3.608896 3.503048 3.169753 4.211377 0.981268 0.000000 1.855392 2.572551 2.290714 4.532105 3.451389 3.588749 3.103462 3.611848 4.365190 2.160944 4.169859 3.644410 4.561687 4.055032 5.367914 0.976530 1.540568 0.000000 3.875319 4.781810 3.445891 3.495528 2.922112 3.095935 3.765715 4.653395 3.630180 3.269085 3.761337 3.779384 2.897991 3.124103 3.573221 2.786510 1.846243 3.108038 0.000000 3.394273 4.248085 2.778590 3.230210 2.001491 2.323315 3.953033 4.883205 2.667479 3.498145 3.336656 3.518841 3.244421 3.488099 4.041336 3.062878 2.255262 3.101964 0.970799 0.000000 4.476841 5.321541 3.994223 2.868720 3.216815 3.101069 3.376264 4.274838 3.904311 3.123933 3.341131 3.378092 1.965464 2.345588 2.619171 3.117060 2.289702 3.587076 0.971383 1.540558 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8833,-.4482,-.3988;-3.3964,-.3929,-1.2091;-2.4707,.4281,-.2671;1.6087,1.5251,-.766;-1.3362,1.8086,.1048;-.5561,1.7704,-.5077;1.2908,-1.3359,-1.1974;1.547,-2.0516,-1.7859;-1.6203,2.7266,.145;.5106,-1.6639,-.6477;.8643,1.4572,-1.3836;.8841,.5126,-1.6245;2.5707,.2812,.5947;2.3493,-.4665,-.0005;3.4602,.1307,.9273;-.6771,-1.9741,.383;-.465,-1.3811,1.1355;-1.5328,-1.6368,.0549;.0666,.1345,2.046;-.4621,.8233,1.6118;.977,.2898,1.7449; 1.4202096 0.9925213 0.8869729 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= 238 RedAO= T EigKep= 4.01D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.324290986782 -535.324290987 1 5.336075090426e+02 -2.057233998055e+03 5.928706319347e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.1448 173.53 0.0264 0.000 35 36 0.69927 -535.061725982 2 Singlet-A 7.4855 165.63 0.0219 0.000 34 36 0.68391 3 Singlet-A 7.7397 160.19 0.0828 0.000 33 36 0.60763 33 37 0.18702 33 39 0.10255 34 37 -0.15601 35 37 -0.19382 4 Singlet-A 7.8442 158.06 0.0187 0.000 32 36 0.68192 5 Singlet-A 7.9159 156.63 0.0055 0.000 29 36 -0.13063 33 36 0.17204 35 37 0.64935 6 Singlet-A 7.9707 155.55 0.0348 0.000 29 36 -0.14556 30 36 -0.23108 30 37 0.12418 31 36 0.58554 31 37 -0.10690 35 37 -0.11719 7 Singlet-A 8.0553 153.92 0.0199 0.000 29 36 -0.26124 30 36 0.56559 30 37 0.18010 31 36 0.14001 31 37 0.15155 8 Singlet-A 8.0846 153.36 0.1024 0.000 29 36 0.55833 29 37 -0.19528 30 36 0.19300 31 36 0.25576 9 Singlet-A 8.2588 150.12 0.0045 0.000 33 36 0.22964 34 37 0.62718 35 39 0.14366 10 Singlet-A 8.3287 148.86 0.0046 0.000 34 36 -0.11097 35 38 0.68054 11 Singlet-A 8.4632 146.50 0.0054 0.000 28 36 0.13404 33 36 -0.18423 33 37 0.55522 33 39 0.20658 34 37 0.18380 34 38 -0.12205 34 39 -0.12495 35 38 0.10640 12 Singlet-A 8.6598 143.17 0.0167 0.000 28 36 -0.11072 30 36 0.11941 32 37 0.63499 35 39 -0.10574 13 Singlet-A 8.6867 142.73 0.0027 0.000 32 37 0.14999 33 37 0.21171 34 37 -0.10030 34 38 0.46627 34 39 0.10384 35 39 0.40883 14 Singlet-A 8.7036 142.45 0.0068 0.000 28 36 0.15468 32 37 0.11172 33 38 -0.13688 34 37 -0.11341 34 38 -0.44079 35 39 0.46422 15 Singlet-A 8.8099 140.73 0.0016 0.000 28 36 0.32179 29 37 -0.13289 30 36 -0.19763 30 37 0.26409 31 37 0.32239 32 37 0.18412 33 38 -0.15172 33 39 -0.12493 34 39 0.12862 35 39 -0.20324 16 Singlet-A 8.8643 139.87 0.0161 0.000 28 36 0.44079 29 36 -0.12708 29 38 -0.11061 30 37 -0.36703 31 36 0.13148 33 37 -0.13832 33 38 0.12709 34 38 0.17138 34 39 -0.10732 17 Singlet-A 8.8916 139.44 0.0177 0.000 28 36 -0.11486 29 37 -0.19435 30 36 -0.12345 30 37 0.20342 31 37 0.24056 33 37 -0.19102 33 38 0.32042 33 39 0.20255 34 39 -0.28916 35 39 0.17001 18 Singlet-A 8.9154 139.07 0.0077 0.000 28 36 0.15698 29 36 -0.13592 29 37 -0.24317 30 37 0.12806 30 38 -0.19208 31 36 -0.15868 31 37 -0.29515 31 38 0.40449 31 39 -0.14414 32 38 0.11683 19 Singlet-A 8.9468 138.58 0.0171 0.000 28 36 0.28126 29 36 0.18255 29 37 0.39862 29 38 0.13420 29 39 -0.11519 30 37 0.30236 31 37 -0.14400 33 38 0.14088 20 Singlet-A 9.0899 136.40 0.0023 0.000 29 37 0.24072 30 37 -0.14752 31 37 0.28626 31 38 0.23500 32 38 0.39171 33 38 -0.20661 34 39 -0.23309 PT1596.700S Mon Apr 24 06:25:03 2023 -19.14712 -19.14306 -19.13737 -19.13232 -19.12553 -19.10902 -19.10656 -1.04202 -1.03433 -1.02337 -1.01923 -1.01216 -1.00174 -0.98833 -0.56828 -0.55867 -0.54918 -0.54241 -0.53464 -0.52110 -0.51532 -0.44151 -0.43722 -0.42273 -0.40074 -0.39420 -0.38791 -0.36359 -0.34211 -0.33913 -0.33741 -0.32917 -0.32312 -0.31218 -0.29850 -0.00684 0.01908 0.03508 0.04714 0.07197 0.07879 0.10317 0.10635 0.11530 0.11835 0.13593 0.14159 0.15205 0.16079 0.16282 0.17070 0.17831 0.18509 0.19861 0.20312 0.21000 0.21585 0.22305 0.23107 0.23438 0.24806 0.25040 0.25539 0.25974 0.27228 0.27439 0.27935 0.28291 0.29590 0.29734 0.31731 0.34190 0.39625 0.41018 0.43605 0.43872 0.45775 0.49737 0.50886 0.51547 0.52465 0.53568 0.54760 0.56200 0.57622 0.58537 0.60210 0.61864 0.62854 0.64062 0.64961 0.89855 0.91172 0.93669 0.95152 0.95851 0.97639 0.98603 1.00117 1.00912 1.01453 1.01975 1.03383 1.04337 1.05036 1.06128 1.06775 1.07293 1.07698 1.08903 1.09329 1.13558 1.19727 1.22994 1.25144 1.26664 1.28674 1.29785 1.30980 1.32238 1.32670 1.36024 1.37090 1.37697 1.39545 1.41686 1.42330 1.45249 1.47257 1.47874 1.50553 1.53654 1.57002 1.57140 1.58066 1.59860 1.63459 1.64974 1.66413 1.69792 1.73604 1.74680 1.75385 1.77161 1.80652 1.82718 1.84884 2.01198 2.01936 2.02497 2.03690 2.08872 2.16999 2.18774 2.23148 2.27355 2.28222 2.31430 2.32756 2.36423 2.42459 2.44466 2.45967 2.48617 2.50550 2.60874 2.61937 2.64879 2.65925 2.69002 2.74183 2.75657 2.77552 2.78279 2.84965 3.05288 3.06605 3.07781 3.09646 3.11298 3.11815 3.12436 3.13235 3.14459 3.15723 3.17844 3.18460 3.19169 3.21460 3.28795 3.29351 3.30362 3.32445 3.35113 3.36447 3.38291 3.65162 3.66609 3.68523 3.70807 3.72816 3.74387 3.77852 3.88715 3.88844 3.89921 3.91046 3.92175 3.93270 3.94850 4.97072 4.98335 4.98510 4.99228 5.00561 5.02913 5.06518 5.35656 5.36686 5.39753 5.41456 5.41836 5.46757 5.48260 5.62069 5.63204 5.64839 5.65555 5.66986 5.68994 5.71596 49.86956 49.88134 49.89461 49.90409 49.92238 49.93043 49.96116 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.655687 0.270530 0.377224 0.294659 -0.756255 0.420140 -0.778560 0.308537 0.304490 0.425810 -0.584845 0.322604 -0.690770 0.355871 0.309176 -0.674741 0.342548 0.378186 -0.645458 0.329550 0.346990 -0.00000 1.8961 1.4797 -2.7198 3.6307 -34.5874 -44.5404 -51.6540 -8.8416 6.7062 7.3315 9.0065 -0.9465 -8.0600 -8.8416 6.7062 7.3315 33.1589 26.9282 -21.5616 -2.7337 2.7160 -9.0585 -1.8948 -13.7741 -5.6271 3.8812 -673.5086 -470.2285 -431.4993 -32.8481 109.1305 -69.9879 49.4626 12.9380 29.7786 -202.5548 -162.5427 -146.0071 19.6213 -7.2410 -16.5295 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF13gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.324291 RMSD=3.270e-09 PG=C01 [X(H14O7)] 0 -2.6044623297 1.1977657462 0.6382793089 0 -3.1909767282 1.7062681473 0.0722313941 0 -1.7517739677 1.675339161 0.660561792 0 1.9155349188 0.6153143926 -1.215678579 0 0.0133360495 2.1391564454 0.6739494271 0 0.4355087718 1.8602975655 -0.1799893112 0 -0.0659486974 -1.4697067937 -1.6616873456 0 -0.4289829499 -2.0440281933 -2.3417788871 0 0.3216486737 3.0298881389 0.8649734855 0 -0.7120791947 -1.4766715139 -0.8864376748 0 1.1307057347 1.0929902857 -1.5256273901 0 0.5473708212 0.3652042829 -1.8095831823 0 2.3280375849 -1.2370869492 -0.365556448 0 1.5726818473 -1.5917907215 -0.881294208 0 3.0258609618 -1.8981130746 -0.3855250775 0 -1.5367251833 -1.3796539674 0.4845212929 0 -0.8338754474 -1.1864569253 1.1414569469 0 -2.1014665601 -0.5832992573 0.5068201364 0 0.6822345249 -0.4364011109 1.8813494108 0 0.5427411584 0.5082506245 1.7063461039 0 1.3991230135 -0.6996652927 1.2810597035 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.6045,1.1978,.6383;-3.191,1.7063,.0722;-1.7518,1.6753,.6606;1.9155,.6153,-1.2157;.0133,2.1392,.6739;.4355,1.8603,-.18;-.0659,-1.4697,-1.6617;-.429,-2.044,-2.3418;.3216,3.0299,.865;-.7121,-1.4767,-.8864;1.1307,1.093,-1.5256;.5474,.3652,-1.8096;2.328,-1.2371,-.3656;1.5727,-1.5918,-.8813;3.0259,-1.8981,-.3855;-1.5367,-1.3797,.4845;-.8339,-1.1865,1.1415;-2.1015,-.5833,.5068;.6822,-.4364,1.8813;.5427,.5083,1.7063;1.3991,-.6997,1.2811; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF13 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 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 441 A 399 A 399 560 441 35 35 395.4503161930 21 21 21 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) -0.0187501026 0.000000 0.960721 0.000000 0.977574 1.555119 0.000000 4.920039 5.378230 4.253597 0.000000 2.782150 3.288933 1.825081 3.084015 0.000000 3.217132 3.638508 2.350519 2.193881 0.992574 0.000000 4.341579 4.781118 4.257483 2.910758 4.299463 3.679106 0.000000 4.911485 5.246025 4.959589 3.719808 5.175838 4.545816 0.961334 0.000000 3.459796 3.836528 2.485089 3.563671 0.961743 1.572531 5.174998 6.049077 0.000000 3.613653 4.146696 3.661877 3.374783 4.004403 3.598804 1.009230 1.587468 4.944200 0.000000 4.317980 4.648247 3.664320 0.969639 2.679761 1.697881 2.831592 3.597168 3.181371 3.226078 0.000000 4.076670 4.394874 3.619964 1.512333 3.098392 2.214361 1.940343 2.653469 3.782161 2.414729 0.974978 0.000000 5.591578 6.270129 5.116640 2.079485 4.223439 3.634541 2.732259 3.486800 4.873077 3.093708 2.865070 2.797021 0.000000 5.247786 5.871869 4.909528 2.258467 4.332471 3.701608 1.819073 2.518769 5.096514 2.287665 2.796168 2.396417 0.981001 0.000000 6.506395 7.200707 6.057199 2.870417 5.147556 4.569225 3.372152 3.972929 5.758620 3.794828 3.719966 3.646020 0.961411 1.565679 0.000000 2.794065 3.525542 3.067608 4.334591 3.849753 3.850788 2.603364 3.107484 4.800246 1.602804 4.155702 3.556811 3.959716 3.402773 4.673647 0.000000 3.012090 3.881627 3.043629 4.044963 3.463529 3.555316 2.920199 3.610027 4.380553 2.052173 4.021044 3.608896 3.503048 3.169753 4.211377 0.981268 0.000000 1.855392 2.572551 2.290714 4.532105 3.451389 3.588749 3.103462 3.611848 4.365190 2.160944 4.169859 3.644410 4.561687 4.055032 5.367914 0.976530 1.540568 0.000000 3.875319 4.781810 3.445891 3.495528 2.922112 3.095935 3.765715 4.653395 3.630180 3.269085 3.761337 3.779384 2.897991 3.124103 3.573221 2.786510 1.846243 3.108038 0.000000 3.394273 4.248085 2.778590 3.230210 2.001491 2.323315 3.953033 4.883205 2.667479 3.498145 3.336656 3.518841 3.244421 3.488099 4.041336 3.062878 2.255262 3.101964 0.970799 0.000000 4.476841 5.321541 3.994223 2.868720 3.216815 3.101069 3.376264 4.274838 3.904311 3.123933 3.341131 3.378092 1.965464 2.345588 2.619171 3.117060 2.289702 3.587076 0.971383 1.540558 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.8833,-.4482,-.3988;-3.3964,-.3929,-1.2091;-2.4707,.4281,-.2671;1.6087,1.5251,-.766;-1.3362,1.8086,.1048;-.5561,1.7704,-.5077;1.2908,-1.3359,-1.1974;1.547,-2.0516,-1.7859;-1.6203,2.7266,.145;.5106,-1.6639,-.6477;.8643,1.4572,-1.3836;.8841,.5126,-1.6245;2.5707,.2812,.5947;2.3493,-.4665,-.0005;3.4602,.1307,.9273;-.6771,-1.9741,.383;-.465,-1.3811,1.1355;-1.5328,-1.6368,.0549;.0666,.1345,2.046;-.4621,.8233,1.6118;.977,.2898,1.7449; 1.4202096 0.9925213 0.8869729 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= 399 RedAO= T EigKep= 2.39D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.329929023514 -535.345794306015 -0.015865282500 -535.345903624929 -0.000109318915 -535.345973604966 -0.000069980037 -535.345987509149 -0.000013904183 -535.345987781014 -0.000000271865 -535.345987825004 -0.000000043991 -535.345987830392 -0.000000005387 -535.345987830427 -0.000000000035 -535.345987830 9 5.335468815471e+02 -2.057316804263e+03 5.929923687952e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT547.800S Mon Apr 24 06:26:12 2023 -19.14507 -19.14097 -19.13522 -19.13142 -19.12483 -19.10893 -19.10631 -1.03913 -1.03137 -1.02057 -1.01699 -1.00977 -0.99988 -0.98659 -0.56507 -0.55559 -0.54625 -0.54022 -0.53238 -0.51944 -0.51386 -0.44053 -0.43585 -0.42182 -0.40016 -0.39370 -0.38809 -0.36386 -0.34078 -0.33793 -0.33587 -0.32857 -0.32290 -0.31223 -0.29896 -0.00680 0.01852 0.03422 0.04657 0.07120 0.07781 0.10307 0.10658 0.11450 0.11839 0.13531 0.14134 0.15105 0.16000 0.16147 0.16916 0.17691 0.18347 0.19615 0.20006 0.20770 0.21292 0.21977 0.22705 0.23138 0.24568 0.24863 0.25373 0.25658 0.26912 0.26968 0.27590 0.27682 0.28881 0.29603 0.31050 0.33230 0.37839 0.39874 0.40720 0.42377 0.43272 0.47188 0.47891 0.48665 0.49180 0.50307 0.51961 0.52718 0.53356 0.53645 0.54751 0.56342 0.56580 0.59092 0.59681 0.61380 0.62166 0.64987 0.66083 0.67270 0.67762 0.68603 0.70835 0.72773 0.73695 0.74723 0.75949 0.78727 0.79702 0.79989 0.82292 0.83322 0.83979 0.85112 0.85742 0.86990 0.87455 0.88656 0.89248 0.90185 0.91499 0.93130 0.93201 0.93929 0.94612 0.96025 0.97014 0.97898 0.99848 1.00512 1.01596 1.02644 1.03116 1.03667 1.04611 1.05264 1.06213 1.07097 1.08634 1.09024 1.10267 1.11785 1.12626 1.13803 1.15014 1.15182 1.18342 1.19131 1.20750 1.22261 1.23132 1.23910 1.25763 1.26021 1.26914 1.28414 1.29282 1.29740 1.31714 1.33436 1.35237 1.36585 1.37191 1.39059 1.40498 1.41649 1.42635 1.46488 1.48868 1.49909 1.51979 1.52912 1.54145 1.54674 1.55531 1.57409 1.59285 1.61680 1.66309 1.67618 1.70544 1.72814 1.75866 1.78961 1.81213 1.86455 1.86727 1.89621 1.95326 1.97593 2.00323 2.02690 2.03712 2.05920 2.11940 2.14726 2.19680 2.22115 2.24734 2.29036 2.66283 2.67556 2.69392 2.69951 2.73569 2.75293 2.75901 2.78177 2.83740 2.88906 2.90601 2.94693 2.96385 2.97852 3.06988 3.10227 3.12714 3.16935 3.18464 3.19239 3.21306 3.23682 3.25784 3.27014 3.28952 3.30790 3.33707 3.35226 3.35858 3.37479 3.38764 3.39765 3.40625 3.41100 3.42410 3.43386 3.43882 3.45479 3.46107 3.47808 3.48725 3.49084 3.50575 3.51524 3.52123 3.54752 3.55471 3.58798 3.61940 3.77662 3.79763 3.82077 3.85727 3.87884 3.91534 3.95618 4.00296 4.01517 4.01875 4.05212 4.06975 4.10980 4.12907 4.15210 4.16744 4.18039 4.20554 4.23004 4.25900 4.28170 4.31545 4.33173 4.35391 4.35924 4.37400 4.38471 4.41997 4.60904 4.63033 4.64337 4.64695 4.70015 4.70913 4.72002 4.79552 4.81260 4.84040 4.84741 4.86374 4.87836 4.89753 5.03885 5.04654 5.06060 5.08129 5.09233 5.12221 5.12425 5.14806 5.17437 5.17996 5.18641 5.19343 5.22674 5.24353 5.24586 5.25972 5.27261 5.29221 5.29936 5.30924 5.32201 5.32673 5.33217 5.33416 5.37479 5.38341 5.39241 5.41073 5.43344 5.44141 5.45040 5.47567 5.48067 5.48875 5.51360 5.53325 5.54495 5.56114 5.57802 5.58798 5.59661 5.60055 5.61225 5.62908 5.63863 5.68099 5.70706 5.72039 5.74497 5.76022 5.77044 5.78593 5.79285 5.82600 5.85554 5.89637 6.87970 6.93181 6.96708 6.97955 6.98791 7.00495 7.01206 7.02424 7.03342 7.05385 7.07537 7.07907 7.09816 7.15216 14.33442 14.34682 14.34797 14.36209 14.38214 14.38608 14.39514 14.40298 14.40831 14.41597 14.41787 14.42428 14.43370 14.43705 14.45894 14.46474 14.47389 14.47542 14.48888 14.49094 14.49388 14.65778 14.66206 14.66755 14.67240 14.67835 14.69616 14.70824 15.02976 15.04021 15.05549 15.07779 15.09069 15.09334 15.10340 49.98141 49.99149 50.01664 50.04144 50.04782 50.05955 50.07166 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.649243 0.229932 0.406944 0.268220 -0.726593 0.467905 -0.757802 0.260904 0.258825 0.513361 -0.585918 0.301894 -0.624740 0.359574 0.262842 -0.711697 0.342024 0.369037 -0.614212 0.306005 0.322739 -0.00000 1.7757 1.3846 -2.5373 3.3924 -34.7359 -44.0912 -50.9122 -8.2460 6.3301 6.9672 8.5105 -0.8447 -7.6658 -8.2460 6.3301 6.9672 31.3809 25.5807 -20.3084 -2.8918 2.4505 -8.1436 -1.7239 -13.4073 -5.6582 3.7399 -675.4294 -466.0946 -424.0183 -28.2880 106.3713 -67.4060 47.0208 12.0919 27.6500 -201.5679 -162.7714 -144.9303 20.1012 -7.7437 -16.0585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3459878 RMSD=8.419e-09 Dipole=0.584599,0.3380827,-1.1511969 Quadrupole=1.3751272,5.121745,-6.4968722,-5.732711,3.5225738,6.5256379 PG=C01 [X(H14O7)] 0 -2.6044623297 1.1977657462 0.6382793089 0 -3.1909767282 1.7062681473 0.0722313941 0 -1.7517739677 1.675339161 0.660561792 0 1.9155349188 0.6153143926 -1.215678579 0 0.0133360495 2.1391564454 0.6739494271 0 0.4355087718 1.8602975655 -0.1799893112 0 -0.0659486974 -1.4697067937 -1.6616873456 0 -0.4289829499 -2.0440281933 -2.3417788871 0 0.3216486737 3.0298881389 0.8649734855 0 -0.7120791947 -1.4766715139 -0.8864376748 0 1.1307057347 1.0929902857 -1.5256273901 0 0.5473708212 0.3652042829 -1.8095831823 0 2.3280375849 -1.2370869492 -0.365556448 0 1.5726818473 -1.5917907215 -0.881294208 0 3.0258609618 -1.8981130746 -0.3855250775 0 -1.5367251833 -1.3796539674 0.4845212929 0 -0.8338754474 -1.1864569253 1.1414569469 0 -2.1014665601 -0.5832992573 0.5068201364 0 0.6822345249 -0.4364011109 1.8813494108 0 0.5427411584 0.5082506245 1.7063461039 0 1.3991230135 -0.6996652927 1.2810597035