Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF109 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:-1.266,2.6557,-.5789;-1.1015,3.496,-.1498;-.3949,2.3299,-.863;2.5552,-2.4203,.6122;1.2237,1.4472,-.9107;2.059,1.8057,-1.2131;-2.0165,-1.4844,-.6383;-1.9815,-.7585,.0295;1.3564,1.1436,.0131;-2.2682,-2.2702,-.1513;1.6701,-2.0956,.7843;1.2422,-1.9762,-.1117;.5241,-1.5181,-1.4887;-.4411,-1.5612,-1.2835;.7109,-.579,-1.6058;1.294,.3543,1.546;1.4957,-.6071,1.3632;1.7053,.585,2.3799;-1.7032,.5057,1.1386;-1.7041,1.3082,.5837;-.7913,.4241,1.4457; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071403/Gau-39309.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071403/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF109 #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/ CONF109 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 1 1 1 3 4 5 5 7 7 7 8 9 11 11 12 13 13 16 16 19 19 2 3 20 5 11 6 9 8 10 14 19 16 12 17 13 14 15 17 18 20 21 0.9578 0.9725 1.833 1.8443 0.9583 0.9579 0.9814 0.9869 0.9582 1.7042 1.7047 1.7253 1.0 1.6066 1.6191 0.9877 0.9646 0.9992 0.958 0.9757 0.9656 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 2 2 3 1 3 3 6 8 8 10 4 4 12 12 12 14 9 9 17 8 8 20 1 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 3 20 20 5 6 9 9 10 14 14 12 17 17 14 15 15 17 18 18 20 21 21 19 105.7227 113.6933 98.8028 162.5769 126.4656 104.0256 107.1562 105.5818 104.8625 113.4693 105.9441 118.6093 99.542 104.1488 107.0238 104.8822 105.6848 130.3677 107.7174 103.8741 107.3628 104.5554 164.8454 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 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 7 5 11 7 11 7 5 11 7 11 8 9 12 14 17 8 9 12 14 17 19 16 13 13 16 19 16 13 13 16 4 2 9 1 7 4 2 9 1 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.4481 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 178.5398 170.4566 173.9063 170.7759 176.3657 165.8559 182.143 170.0307 187.3366 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 20 2 3 1 1 3 3 6 6 8 8 10 10 10 10 14 14 4 4 17 17 4 4 12 12 8 21 1 1 1 1 3 3 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 19 19 3 3 20 20 5 5 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 16 16 16 16 20 20 5 5 19 19 6 9 17 18 17 18 12 15 12 15 20 21 20 21 14 15 14 15 9 18 9 18 1 1 94.4157 -23.3613 -109.2104 2.3455 -138.6547 -14.4138 128.7735 -98.4417 -91.9849 40.8 64.8326 -44.8349 -47.6974 -157.3649 -164.4314 86.2124 76.8162 -32.5401 157.3325 -93.2876 -80.7911 28.5888 81.7416 -61.6022 -30.0986 -173.4424 -76.3418 36.0982 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 364 245 389.3200943145 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= 3.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 28 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00131 0.00247 0.00274 0.00424 0.00674 0.00904 0.00973 0.01175 0.01449 0.01725 0.02243 0.02304 0.02445 0.02883 0.03087 0.03336 0.03667 0.04557 0.04768 0.05162 0.05711 0.06285 0.07012 0.07104 0.07335 0.07996 0.08112 0.08844 0.09055 0.09778 0.10062 0.11190 0.11388 0.12549 0.12862 0.13775 0.15048 0.16081 0.19512 0.20446 0.29505 0.35150 0.47178 0.47528 0.49692 0.50247 0.51177 0.51899 0.53908 0.54474 0.54961 0.55833 0.55910 0.55986 0.56061 0.62832 -2.09031858e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.81564 1.84228 3.51040 3.52283 1.81524 1.81755 1.85759 1.86478 1.81542 3.33977 3.29011 3.35555 1.88381 3.15265 3.15131 1.85864 1.83221 1.87963 1.81694 1.84400 1.83417 1.86402 2.24823 1.77211 2.77821 2.20384 1.81722 1.86553 1.86217 1.80513 2.18058 1.87169 2.24962 1.75783 1.86130 1.88656 1.83824 1.82691 2.26132 1.87776 1.85147 1.92880 1.82545 2.82332 3.02339 3.09021 2.94614 2.98921 2.90251 2.98570 2.83914 3.22249 2.95647 3.29789 2.31811 -0.07080 -2.40040 -0.25587 -2.75216 -0.59169 2.36347 -1.63072 -1.48195 0.80705 1.10454 -0.83614 -0.96128 -2.90196 -2.57574 1.77415 1.39428 -0.53902 2.47032 -1.87871 -1.45613 0.47803 1.52086 -0.95554 -0.54958 -3.02597 -1.16446 0.87520 0.00000 0.00004 -0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00005 -0.00034 0.00082 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00025 -0.00047 -0.00001 -0.00029 -0.00026 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00005 0.00033 -0.00019 -0.00025 -0.00031 0.00025 -0.00002 -0.00007 -0.00080 -0.00105 0.00009 0.00001 0.00011 0.00043 0.00054 -0.00003 0.00068 0.00035 0.00003 0.00013 0.00065 0.00014 -0.00021 0.00010 -0.00004 -0.00019 0.00012 -0.00025 -0.00023 -0.00000 0.00031 -0.00006 0.00019 0.00077 0.00046 0.00027 0.00038 -0.00077 -0.00079 -0.00038 0.00104 -0.00058 0.00084 -0.00014 -0.00087 0.00138 0.00065 -0.00076 -0.00121 0.00111 0.00066 -0.00086 -0.00056 -0.00070 -0.00040 0.00088 -0.00028 0.00068 -0.00048 -0.00120 -0.00034 0.00001 0.00007 -0.00012 -0.00095 0.00001 0.00001 0.00002 -0.00000 0.00002 -0.00033 0.00009 -0.00014 0.00007 -0.00018 -0.00046 0.00003 0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00003 0.00012 0.00014 -0.00009 0.00006 0.00003 -0.00001 -0.00013 0.00020 -0.00020 -0.00008 -0.00001 0.00014 0.00010 -0.00007 -0.00003 -0.00018 0.00004 0.00005 0.00017 0.00002 0.00000 -0.00002 -0.00012 0.00005 0.00009 0.00008 0.00005 -0.00042 0.00023 0.00003 0.00003 0.00018 0.00025 0.00003 -0.00003 0.00017 -0.00002 0.00005 0.00010 -0.00006 0.00014 -0.00002 -0.00021 -0.00017 -0.00012 -0.00008 -0.00041 -0.00043 -0.00025 -0.00026 0.00022 0.00019 0.00028 0.00025 -0.00011 0.00004 -0.00007 0.00008 -0.00021 -0.00011 -0.00001 0.00002 -0.00046 -0.00013 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00030 -0.00016 -0.00061 0.00006 -0.00047 -0.00072 0.00005 -0.00002 0.00004 -0.00002 -0.00000 -0.00005 0.00001 0.00046 -0.00005 -0.00033 -0.00025 0.00028 -0.00003 -0.00020 -0.00060 -0.00125 0.00001 -0.00000 0.00025 0.00053 0.00047 -0.00006 0.00050 0.00038 0.00009 0.00030 0.00067 0.00014 -0.00023 -0.00002 0.00001 -0.00010 0.00020 -0.00020 -0.00065 0.00023 0.00034 -0.00002 0.00036 0.00102 0.00049 0.00024 0.00055 -0.00080 -0.00074 -0.00028 0.00098 -0.00044 0.00082 -0.00035 -0.00104 0.00126 0.00057 -0.00117 -0.00164 0.00086 0.00039 -0.00064 -0.00036 -0.00042 -0.00014 0.00077 -0.00024 0.00061 -0.00040 -0.00141 -0.00046 1.81563 1.84230 3.50994 3.52270 1.81524 1.81755 1.85761 1.86478 1.81543 3.33947 3.28994 3.35494 1.88387 3.15218 3.15059 1.85869 1.83219 1.87968 1.81692 1.84400 1.83412 1.86404 2.24869 1.77206 2.77788 2.20359 1.81750 1.86550 1.86197 1.80453 2.17933 1.87171 2.24962 1.75808 1.86183 1.88703 1.83818 1.82741 2.26171 1.87784 1.85176 1.92948 1.82559 2.82309 3.02337 3.09021 2.94603 2.98941 2.90232 2.98505 2.83938 3.22283 2.95645 3.29826 2.31913 -0.07031 -2.40017 -0.25532 -2.75296 -0.59243 2.36319 -1.62974 -1.48240 0.80787 1.10419 -0.83718 -0.96002 -2.90139 -2.57691 1.77251 1.39514 -0.53863 2.46967 -1.87908 -1.45655 0.47788 1.52162 -0.95578 -0.54897 -3.02638 -1.16587 0.87475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.001444 0.000565 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.020711e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 5 5 7 7 7 8 9 11 11 12 13 13 16 16 19 19 2 3 20 5 11 6 9 8 10 14 19 16 12 17 13 14 15 17 18 20 21 0.9608 0.9749 1.8576 1.8642 0.9606 0.9618 0.983 0.9868 0.9607 1.7673 1.741 1.7757 0.9969 1.6683 1.6676 0.9836 0.9696 0.9947 0.9615 0.9758 0.9706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 3 3 6 8 8 10 4 4 12 12 12 14 9 9 17 8 8 20 1 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 3 20 20 5 6 9 9 10 14 14 12 17 17 14 15 15 17 18 18 20 21 21 19 106.8007 128.8141 101.5346 159.1797 126.2708 104.119 106.8869 106.6945 103.4265 124.9381 107.2402 128.8938 100.7163 106.6445 108.0918 105.3236 104.6745 129.5644 107.5875 106.0812 110.5124 104.5905 161.7643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 7 5 11 7 11 7 5 11 7 8 9 12 14 17 8 9 12 14 19 16 13 13 16 19 16 13 13 4 2 9 1 7 4 2 9 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.2277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.0558 168.8013 171.2693 166.3016 171.0677 162.671 184.6351 169.3932 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 20 2 3 1 1 3 3 6 6 8 8 10 10 10 10 14 14 4 4 17 17 4 4 12 12 8 1 1 1 1 3 3 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 19 3 3 20 20 5 5 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 16 16 16 16 20 5 5 19 19 6 9 17 18 17 18 12 15 12 15 20 21 20 21 14 15 14 15 9 18 9 18 1 132.8178 -4.0566 -137.533 -14.6605 -157.6874 -33.9012 135.4167 -93.4333 -84.9097 46.2403 63.2857 -47.9072 -55.0772 -166.2702 -147.579 101.6514 79.8861 -30.8836 141.5387 -107.6423 -83.4301 27.3889 87.1387 -54.7483 -31.4885 -173.3755 -66.7184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0178164569 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:-1.266,2.6557,-.5789;-1.1015,3.496,-.1498;-.3949,2.3299,-.863;2.5552,-2.4203,.6122;1.2237,1.4472,-.9108;2.059,1.8057,-1.2131;-2.0165,-1.4844,-.6383;-1.9815,-.7585,.0295;1.3564,1.1435,.0131;-2.2682,-2.2702,-.1513;1.6701,-2.0956,.7843;1.2422,-1.9761,-.1117;.5241,-1.5181,-1.4887;-.4411,-1.5611,-1.2835;.7109,-.579,-1.6058;1.294,.3543,1.546;1.4957,-.6071,1.3632;1.7053,.585,2.3799;-1.7032,.5057,1.1386;-1.7041,1.3082,.5838;-.7913,.4241,1.4457; 0.000000 0.957750 0.000000 0.972460 1.538744 0.000000 6.464199 6.996707 5.782964 0.000000 2.787357 3.191109 1.844263 4.364551 0.000000 3.489995 3.738459 2.533527 4.629946 0.957885 0.000000 4.208013 5.087260 4.150742 4.831177 4.378090 5.269216 0.000000 3.541109 4.348312 3.584984 4.866466 4.002863 4.944162 0.986920 0.000000 3.084520 3.406148 2.289515 3.807446 0.981442 1.560575 4.325174 3.841882 0.000000 5.045063 5.883114 5.017649 4.885720 5.156514 6.038616 0.958178 1.549240 4.981848 0.000000 5.749261 6.310302 5.153850 0.958343 3.952678 4.400064 3.998582 3.961272 3.344412 4.051652 0.000000 5.288089 5.953057 4.667588 1.563669 3.515421 4.022742 3.337476 3.448916 3.124276 3.522928 1.000050 0.000000 4.631750 5.438427 4.005377 3.058213 3.101058 3.671436 2.679387 3.026527 3.167388 3.186077 2.610185 1.619126 0.000000 4.354205 5.224588 3.913955 3.648175 3.458421 4.194134 1.704200 2.177413 3.496775 2.263416 3.003063 2.092573 0.987670 0.000000 3.927584 4.691496 3.199377 3.422124 2.202633 2.767377 3.032222 3.155180 2.450406 3.721618 2.988715 2.113435 0.964630 1.547705 0.000000 4.045454 4.299367 3.543784 3.187551 2.689784 3.210006 4.371669 3.777196 1.725312 4.739000 2.592936 2.860304 3.647958 3.832140 3.338334 0.000000 4.695254 5.086297 4.142013 2.230223 3.076546 3.574374 4.136637 3.727341 2.215215 4.384844 1.606555 2.028247 3.147560 3.415622 3.071085 0.999186 0.000000 4.676637 4.769793 4.239257 3.588727 3.435643 3.811126 5.219557 4.574047 2.456751 5.508884 3.119750 3.603057 4.558962 4.757452 4.269578 0.958022 1.580759 0.000000 2.786397 3.311233 3.007609 5.193436 3.695023 4.623234 2.686267 1.704679 3.321890 3.112709 4.274454 4.049455 3.994894 3.425123 3.812585 3.028527 3.394374 3.628272 0.000000 1.832954 2.384928 2.202489 5.660740 3.290179 4.199655 3.064218 2.157664 3.117673 3.696444 4.797011 4.466721 4.153070 3.648992 3.766660 3.290109 3.809889 3.920856 0.975674 0.000000 3.050390 3.475442 3.019804 4.470355 3.264988 4.135483 3.079995 2.195622 2.680114 3.462781 3.583945 3.510244 3.756717 3.392985 3.546005 2.088926 2.510152 2.670500 0.965605 1.535535 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:2.9729,-.1271,-.3945;3.5897,-.7704,-.0438;2.2828,-.6424,-.8459;-3.3975,-1.0815,.1461;.7247,-1.5613,-1.2054;.6473,-2.3818,-1.6937;-.2462,2.57,-.1297;.3174,2.0436,.4862;.3281,-1.7126,-.3205;-.8402,3.0718,.4303;-2.6933,-.5307,.4914;-2.3136,-.0447,-.2959;-1.4621,.6172,-1.5035;-1.04,1.411,-1.0945;-.7304,.0183,-1.6945;-.4386,-1.5837,1.2198;-1.3585,-1.24,1.0356;-.5017,-2.2164,1.9364;1.1961,.9545,1.4595;1.9337,.6716,.8869;.6545,.1623,1.5667; 1.3159603 0.9873705 0.8215157 -19.14968 -19.14731 -19.13042 -19.12985 -19.11374 -19.11331 -19.11233 -1.04804 -1.03534 -1.02312 -1.02097 -1.01274 -1.00025 -0.99200 -0.57664 -0.56318 -0.54517 -0.54099 -0.52968 -0.52657 -0.52319 -0.45136 -0.42590 -0.42165 -0.40485 -0.39381 -0.38849 -0.36564 -0.34834 -0.34516 -0.33039 -0.32251 -0.31839 -0.31113 -0.30420 -0.01145 0.02434 0.03799 0.03851 0.05204 0.08897 0.09645 0.10356 0.11332 0.12413 0.13151 0.13552 0.14540 0.15196 0.16139 0.16830 0.18088 0.18371 0.19151 0.19746 0.20966 0.21347 0.22340 0.23122 0.23667 0.23884 0.25002 0.26027 0.26536 0.27009 0.28010 0.28616 0.30033 0.30978 0.32019 0.32243 0.34363 0.37256 0.38809 0.42475 0.44720 0.45160 0.49147 0.49743 0.50997 0.52604 0.53867 0.55709 0.56300 0.56702 0.58493 0.60088 0.60417 0.63328 0.63683 0.65118 0.89852 0.92754 0.93580 0.95875 0.96911 0.98522 0.99538 1.00737 1.01598 1.02048 1.02640 1.03956 1.05653 1.05857 1.06095 1.07112 1.08687 1.09434 1.10384 1.11292 1.13709 1.22968 1.23463 1.25278 1.25639 1.27506 1.28640 1.29839 1.31681 1.33103 1.34091 1.35882 1.37283 1.37897 1.40233 1.41545 1.43870 1.46125 1.46938 1.48037 1.52895 1.55761 1.57122 1.58266 1.61307 1.63233 1.64188 1.66956 1.68645 1.70467 1.73698 1.74528 1.76152 1.77994 1.82082 1.84096 2.01176 2.01635 2.02442 2.03447 2.04059 2.11121 2.16055 2.26656 2.29467 2.31280 2.31731 2.33969 2.39985 2.42927 2.47679 2.48337 2.52853 2.53971 2.56269 2.64670 2.66090 2.67506 2.69469 2.73187 2.76116 2.76766 2.79028 2.83293 3.06546 3.08331 3.08862 3.09848 3.11218 3.11924 3.13324 3.14130 3.15168 3.16356 3.16666 3.18450 3.19541 3.22045 3.28385 3.29846 3.31638 3.32494 3.33151 3.35261 3.37142 3.63970 3.68798 3.69973 3.70196 3.72512 3.76103 3.76968 3.88861 3.89861 3.90101 3.90866 3.91593 3.93410 3.94913 4.96754 4.97799 4.98758 4.99680 5.01548 5.02777 5.05851 5.34842 5.36371 5.39927 5.40802 5.40875 5.44553 5.48460 5.64554 5.65845 5.66513 5.68155 5.69651 5.70047 5.72658 49.86083 49.86459 49.89163 49.91068 49.93347 49.94172 49.96109 1-A. -0.8895 -5.9589 1.0139 6.1097 -44.4356 -37.7916 -49.8910 -4.1752 -1.5475 2.4039 -0.3962 6.2478 -5.8516 -4.1752 -1.5475 2.4039 -1.5060 -26.6368 3.0172 -14.0754 -32.1793 5.3502 0.9565 -24.6311 8.8709 -2.5669 -741.2464 -514.6588 -367.6099 -10.8633 45.1379 -41.5244 37.7412 -33.3955 -10.9953 -205.2670 -245.0761 -122.3294 4.8361 -23.3493 -2.1367 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:-1.2732,2.6172,-.5602;-1.265,3.5703,-.4391;-.3765,2.3616,-.8448;2.5805,-2.5862,.6079;1.2273,1.4135,-.9088;2.0658,1.7362,-1.2522;-2.0668,-1.4859,-.6469;-2.0071,-.8188,.0778;1.3849,1.1457,.0238;-2.5316,-2.2451,-.2856;1.7673,-2.0973,.758;1.3368,-1.9599,-.1306;.5333,-1.415,-1.4864;-.4276,-1.5228,-1.3068;.6751,-.4584,-1.5563;1.2898,.3531,1.61;1.5631,-.5877,1.4383;1.6731,.6182,2.451;-1.6219,.461,1.1935;-1.6623,1.2893,.6792;-.6968,.3958,1.4797; 0.000000 0.960796 0.000000 0.974892 1.554034 0.000000 6.579527 7.333861 5.944244 0.000000 2.796981 3.329260 1.864201 4.486475 0.000000 3.521906 3.888311 2.553783 4.733680 0.961807 0.000000 4.180059 5.123615 4.207053 4.937768 4.396175 5.275071 0.000000 3.570953 4.481299 3.691157 4.944687 4.051893 4.988486 0.986799 0.000000 3.093876 3.621463 2.309882 3.961941 0.982995 1.562252 4.391928 3.920131 0.000000 5.029959 5.953670 5.116451 5.200732 5.282328 6.157973 0.960680 1.562479 5.189560 0.000000 5.762708 6.538287 5.200607 0.960586 3.923670 4.338840 4.128896 4.042686 3.346910 4.426251 0.000000 5.286465 6.119445 4.703268 1.576098 3.463725 3.930726 3.475011 3.539375 3.109756 3.882020 0.996869 0.000000 4.514395 5.402185 3.937209 3.154113 2.969105 3.511856 2.733174 3.042313 3.092373 3.394816 2.650602 1.667600 0.000000 4.290928 5.233908 3.912087 3.720907 3.394021 4.103823 1.767331 2.215205 3.489487 2.447659 3.067762 2.165147 0.983551 0.000000 3.774585 4.608958 3.092618 3.583484 2.056261 2.615826 3.066089 3.161392 2.360832 3.884604 3.038894 2.173738 0.969564 1.552885 0.000000 4.050314 4.590862 3.582831 3.362937 2.733565 3.272184 4.443241 3.819775 1.775681 4.994697 2.637852 2.895124 3.645008 3.869920 3.325932 0.000000 4.723410 5.367689 4.203973 2.391317 3.102670 3.590603 4.281477 3.827638 2.244380 4.741867 1.668309 2.096542 3.209198 3.517543 3.126209 0.994660 0.000000 4.663095 5.069530 4.254748 3.806317 3.481252 3.888160 5.292546 4.608799 2.500477 5.776389 3.201348 3.663860 4.575571 4.808093 4.267711 0.961484 1.578525 0.000000 2.801112 3.529915 3.052518 5.223818 3.666736 4.605068 2.715834 1.741050 3.298140 3.215310 4.268671 4.045769 3.917454 3.407837 3.699103 2.943353 3.362179 3.530336 0.000000 1.857621 2.571243 2.263939 5.746716 3.299485 4.222330 3.102248 2.219155 3.120119 3.765383 4.820476 4.495256 4.101614 3.657334 3.676289 3.233824 3.808220 3.835958 0.975804 0.000000 3.070573 3.752643 3.061121 4.515779 3.231532 4.109973 3.152824 2.271039 2.648633 3.668368 3.578814 3.503959 3.686446 3.393812 3.439371 1.991318 2.464967 2.570846 0.970603 1.539947 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:2.9416,-.2771,-.359;3.7208,-.8338,-.282;2.2686,-.7984,-.834;-3.6034,-.779,.0898;.6129,-1.5576,-1.2312;.4597,-2.3371,-1.7733;-.0429,2.6374,-.0916;.4123,2.0657,.5715;.2151,-1.7393,-.3509;-.4584,3.3515,.3986;-2.7683,-.4242,.4052;-2.3354,.04,-.3634;-1.3153,.6822,-1.5158;-.9007,1.4779,-1.113;-.5875,.0571,-1.6557;-.5457,-1.5702,1.2447;-1.4627,-1.2364,1.0525;-.6127,-2.2072,1.9617;1.1648,.8099,1.5139;1.9268,.4985,.9898;.5808,.0374,1.5791; 1.2926099 0.9875044 0.8232841 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= 3.42D-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 -3.49968998e-01 -2.34442606e+00 3.98885701e-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 -0.003746651 -0.002884581 0.000432343 0.000340170 0.004132854 0.000790670 0.003674620 -0.000187023 -0.001358461 0.002878223 -0.002471900 -0.000059354 -0.004454872 -0.002165715 -0.002506076 0.003102281 0.001411635 -0.001260076 0.000725705 0.000033363 -0.002667119 -0.001030916 0.000533181 0.001842090 0.001588533 -0.000132863 0.002461687 -0.002335795 -0.003006257 0.001395423 -0.001027318 -0.000261773 0.001341735 0.000387757 -0.000782290 -0.001191471 0.000413804 -0.001594101 -0.000092592 -0.001052162 0.000223204 -0.001070855 0.000769212 0.004174662 -0.001334772 -0.004045057 0.001320883 -0.001454452 0.000897918 -0.000702754 0.001152654 0.001200114 0.001024964 0.002909677 -0.002327885 -0.001862154 -0.000377372 -0.000243562 0.002713945 -0.000788810 0.004285881 0.000482722 0.001835130 0.004454872 0.002009415 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.320465007582 -535.320467783995 -0.000002776413 -535.320467671896 0.000000112099 -535.320467889556 -0.000000217660 -535.320467890224 -0.000000000668 -535.320467890351 -0.000000000127 -535.320467890369 -0.000000000018 -535.320467890 7 5.336108154367e+02 -2.042157919066e+03 5.854449287722e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT5053.600S Mon Apr 24 13:53:29 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 -0.646013 0.262587 0.377179 0.275043 -0.691965 0.293204 -0.675437 0.398478 0.378585 0.257317 -0.691080 0.409149 -0.676770 0.413644 0.300832 -0.746127 0.415167 0.308137 -0.658315 0.372950 0.323435 -0.00000 -19.15247 -19.14976 -19.12839 -19.12641 -19.10797 -19.10743 -19.10538 -1.04708 -1.03449 -1.01806 -1.01538 -1.00421 -0.99267 -0.98545 -0.57529 -0.56298 -0.54436 -0.53666 -0.52661 -0.51876 -0.51562 -0.44855 -0.42113 -0.41992 -0.40063 -0.38890 -0.38081 -0.35665 -0.34760 -0.34636 -0.32505 -0.32096 -0.31263 -0.30371 -0.29951 -0.00924 0.02511 0.03993 0.04099 0.05246 0.09403 0.09897 0.10713 0.11297 0.12325 0.12767 0.13852 0.14690 0.15382 0.16637 0.17246 0.18472 0.19031 0.19424 0.19762 0.20986 0.21401 0.22893 0.23127 0.24026 0.24504 0.25301 0.25645 0.26209 0.26814 0.28058 0.28445 0.29791 0.30529 0.30694 0.32023 0.35040 0.35383 0.38537 0.42978 0.44665 0.45133 0.49846 0.50235 0.51619 0.53088 0.53212 0.54917 0.56764 0.57815 0.58666 0.59768 0.60959 0.63022 0.63496 0.65113 0.90646 0.92539 0.94493 0.96525 0.98332 0.98826 1.00141 1.01219 1.01815 1.02371 1.03544 1.03862 1.04494 1.05846 1.06766 1.06917 1.08883 1.10110 1.10607 1.11846 1.13738 1.22672 1.23988 1.25224 1.26715 1.27189 1.29107 1.30477 1.31844 1.33422 1.34339 1.35173 1.37178 1.38603 1.39694 1.40420 1.43761 1.46089 1.46400 1.47705 1.50924 1.55738 1.56700 1.57626 1.60129 1.62283 1.63377 1.67241 1.67574 1.69433 1.74541 1.76453 1.77611 1.78853 1.83316 1.83652 2.00632 2.02097 2.02283 2.02878 2.04123 2.16330 2.19153 2.27562 2.29104 2.30609 2.31547 2.32518 2.38240 2.40534 2.45096 2.46400 2.48740 2.49526 2.49704 2.63865 2.64673 2.66238 2.68717 2.72335 2.73767 2.76318 2.76912 2.81906 3.06315 3.06625 3.08820 3.09323 3.11720 3.12307 3.13296 3.13897 3.15440 3.15923 3.16795 3.18656 3.20170 3.21768 3.27338 3.30091 3.31842 3.32373 3.33525 3.35924 3.36731 3.66696 3.68518 3.69881 3.70557 3.71885 3.75956 3.76727 3.88732 3.89673 3.89852 3.90461 3.91308 3.93717 3.94405 4.96512 4.96887 4.98762 4.99488 5.02396 5.02801 5.05901 5.35179 5.36697 5.39111 5.40448 5.41055 5.45529 5.47738 5.62814 5.63581 5.65519 5.68025 5.68207 5.69619 5.72470 49.85972 49.86270 49.88565 49.90399 49.92294 49.94445 49.95474 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 -0.643157 0.274926 0.360746 0.279544 -0.679600 0.292202 -0.674248 0.382041 0.370017 0.266165 -0.682352 0.393029 -0.668953 0.399427 0.312136 -0.725046 0.396980 0.308436 -0.641906 0.352462 0.327153 -0.00000 -3.07790498e-01 -2.17851859e+00 2.08942407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7823 -5.5372 0.5311 5.6174 -40.5256 -35.7804 -49.5514 -3.7138 -2.9960 3.0309 1.4269 6.1721 -7.5989 -3.7138 -2.9960 3.0309 1.0505 -11.3778 2.2592 -10.7711 -32.2014 -2.8008 -0.1025 -26.2395 9.8004 1.3347 -609.4510 -465.7408 -379.4528 -19.7166 17.7104 -38.9812 42.9438 -36.2620 -8.2436 -223.1111 -238.3513 -120.9681 7.2600 -18.6353 2.0446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3204679 3.568E-9 2.324E-5 0.8581619,4.9003295,-5.7584914,3.28221,1.0708455,-1.9592731 C01 [X(H14O7)] 1.8761653 0.9321835 0.7038274 -0.000035794 -0.000008433 0.000045715 0.000010580 0.000006339 -0.000010484 0.000077229 -0.000010068 -0.000035383 -0.000000614 -0.000013227 -0.000019316 -0.000047202 0.000013018 0.000004600 0.000003278 0.000002414 -0.000000815 0.000011547 0.000042986 -0.000042073 -0.000023958 -0.000033062 0.000019773 0.000001516 -0.000014690 0.000003485 0.000010904 -0.000008284 0.000022433 0.000004847 0.000030169 0.000046504 -0.000006894 0.000003648 -0.000055188 0.000028585 -0.000015481 0.000035010 -0.000027649 -0.000000309 -0.000001193 -0.000006000 0.000000715 0.000002915 0.000005307 0.000017314 0.000004537 -0.000007550 -0.000012646 -0.000005564 -0.000004973 -0.000004360 0.000000308 0.000045677 0.000010824 -0.000011912 -0.000024226 -0.000012340 -0.000004438 -0.000014612 0.000005472 0.000001086 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:-1.2732,2.6172,-.5602;-1.265,3.5703,-.4391;-.3765,2.3616,-.8448;2.5805,-2.5862,.6079;1.2273,1.4135,-.9088;2.0658,1.7362,-1.2522;-2.0668,-1.4859,-.6469;-2.0071,-.8188,.0778;1.3849,1.1457,.0238;-2.5316,-2.2451,-.2856;1.7673,-2.0973,.758;1.3368,-1.9599,-.1306;.5333,-1.415,-1.4864;-.4276,-1.5228,-1.3068;.6751,-.4584,-1.5563;1.2898,.3531,1.61;1.5631,-.5877,1.4383;1.6731,.6182,2.451;-1.6219,.461,1.1935;-1.6623,1.2893,.6792;-.6968,.3958,1.4797; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF109 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:-1.2732,2.6172,-.5602;-1.265,3.5703,-.4391;-.3765,2.3616,-.8448;2.5805,-2.5862,.6079;1.2273,1.4135,-.9088;2.0658,1.7362,-1.2522;-2.0668,-1.4859,-.6469;-2.0071,-.8188,.0778;1.3849,1.1457,.0238;-2.5316,-2.2451,-.2856;1.7673,-2.0973,.758;1.3368,-1.9599,-.1306;.5333,-1.415,-1.4864;-.4276,-1.5228,-1.3068;.6751,-.4584,-1.5563;1.2898,.3531,1.61;1.5631,-.5877,1.4383;1.6731,.6182,2.451;-1.6219,.461,1.1935;-1.6623,1.2893,.6792;-.6968,.3958,1.4797; Optimization 7H2O-solo/ CONF109 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/CONF109/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 1 1 1 3 4 5 5 7 7 7 8 9 11 11 12 13 13 16 16 19 19 2 3 20 5 11 6 9 8 10 14 19 16 12 17 13 14 15 17 18 20 21 0.9608 0.9749 1.8576 1.8642 0.9606 0.9618 0.983 0.9868 0.9607 1.7673 1.741 1.7757 0.9969 1.6683 1.6676 0.9836 0.9696 0.9947 0.9615 0.9758 0.9706 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 3 3 6 8 8 10 4 4 12 12 12 14 9 9 17 8 8 20 1 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 20 3 20 20 5 6 9 9 10 14 14 12 17 17 14 15 15 17 18 18 20 21 21 19 106.8007 128.8141 101.5346 159.1797 126.2708 104.119 106.8869 106.6945 103.4265 124.9381 107.2402 128.8938 100.7163 106.6445 108.0918 105.3236 104.6745 129.5644 107.5875 106.0812 110.5124 104.5905 161.7643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 7 5 11 7 11 7 5 11 7 11 8 9 12 14 17 8 9 12 14 17 19 16 13 13 16 19 16 13 13 16 4 2 9 1 7 4 2 9 1 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.2277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0558 168.8013 171.2693 166.3016 171.0677 162.671 184.6351 169.3932 188.9554 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 20 2 3 1 1 3 3 6 6 8 8 10 10 10 10 14 14 4 4 17 17 4 4 12 12 8 21 1 1 1 1 3 3 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 19 19 3 3 20 20 5 5 16 16 16 16 13 13 13 13 19 19 19 19 13 13 13 13 16 16 16 16 20 20 5 5 19 19 6 9 17 18 17 18 12 15 12 15 20 21 20 21 14 15 14 15 9 18 9 18 1 1 132.8178 -4.0566 -137.533 -14.6605 -157.6874 -33.9012 135.4167 -93.4333 -84.9097 46.2403 63.2857 -47.9072 -55.0772 -166.2702 -147.579 101.6514 79.8861 -30.8836 141.5387 -107.6423 -83.4301 27.3889 87.1387 -54.7483 -31.4885 -173.3755 -66.7184 50.1454 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00050 0.00088 0.00116 0.00178 0.00229 0.00366 0.00455 0.00515 0.00573 0.00670 0.00861 0.00983 0.01059 0.01174 0.01235 0.01314 0.01477 0.01584 0.01694 0.01778 0.01886 0.02041 0.02114 0.02166 0.02333 0.02568 0.02678 0.02826 0.03317 0.03610 0.03783 0.05406 0.06235 0.06681 0.07239 0.07711 0.08077 0.08913 0.09944 0.10652 0.21401 0.27890 0.42089 0.42874 0.45303 0.46207 0.46425 0.48608 0.49476 0.50205 0.50289 0.54141 0.54263 0.54427 0.54449 0.54479 Angle between quadratic step and forces= 69.13 degrees. 1 2 3 0.00202025 0.00000653 0.00000000 0.00000827 0.00000253 0.00000253 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.81564 1.84228 3.51040 3.52283 1.81524 1.81755 1.85759 1.86478 1.81542 3.33977 3.29011 3.35555 1.88381 3.15265 3.15131 1.85864 1.83221 1.87963 1.81694 1.84400 1.83417 1.86402 2.24823 1.77211 2.77821 2.20384 1.81722 1.86553 1.86217 1.80513 2.18058 1.87169 2.24962 1.75783 1.86130 1.88656 1.83824 1.82691 2.26132 1.87776 1.85147 1.92880 1.82545 2.82332 3.02339 3.09021 2.94614 2.98921 2.90251 2.98570 2.83914 3.22249 2.95647 3.29789 2.31811 -0.07080 -2.40040 -0.25587 -2.75216 -0.59169 2.36347 -1.63072 -1.48195 0.80705 1.10454 -0.83614 -0.96128 -2.90196 -2.57574 1.77415 1.39428 -0.53902 2.47032 -1.87871 -1.45613 0.47803 1.52086 -0.95554 -0.54958 -3.02597 -1.16446 0.87520 0.00000 0.00004 -0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00018 0.00010 -0.00301 0.00001 0.00001 0.00005 0.00000 0.00007 -0.00071 0.00017 -0.00058 0.00024 -0.00046 -0.00182 0.00015 0.00001 0.00003 -0.00001 -0.00005 -0.00004 0.00012 0.00289 0.00101 -0.00079 -0.00002 0.00011 -0.00002 -0.00049 -0.00136 -0.00478 -0.00003 0.00139 0.00039 0.00087 -0.00031 0.00003 -0.00049 0.00083 0.00010 0.00092 0.00120 0.00003 -0.00106 -0.00017 -0.00003 0.00025 0.00114 -0.00021 -0.00070 0.00009 0.00021 0.00005 0.00050 0.00438 0.00013 0.00207 0.00555 -0.00162 -0.00156 0.00095 0.00138 0.00098 0.00142 0.00030 0.00021 0.00518 0.00508 -0.00727 -0.00809 -0.00002 -0.00084 -0.00172 -0.00148 0.00035 0.00059 0.00042 -0.00031 -0.00065 -0.00138 -0.00645 -0.00468 -0.00001 0.00018 0.00010 -0.00301 0.00001 0.00001 0.00005 0.00000 0.00007 -0.00071 0.00017 -0.00058 0.00024 -0.00046 -0.00182 0.00015 0.00001 0.00003 -0.00001 -0.00005 -0.00004 0.00011 0.00289 0.00100 -0.00079 -0.00002 0.00011 -0.00003 -0.00051 -0.00137 -0.00479 -0.00003 0.00139 0.00039 0.00087 -0.00031 0.00003 -0.00049 0.00083 0.00010 0.00092 0.00120 0.00003 -0.00106 -0.00017 -0.00003 0.00024 0.00114 -0.00021 -0.00070 0.00009 0.00021 0.00005 0.00050 0.00438 0.00013 0.00206 0.00555 -0.00162 -0.00156 0.00095 0.00138 0.00098 0.00142 0.00030 0.00021 0.00517 0.00508 -0.00727 -0.00809 -0.00002 -0.00084 -0.00172 -0.00148 0.00035 0.00059 0.00042 -0.00031 -0.00065 -0.00138 -0.00645 -0.00468 1.81563 1.84246 3.51049 3.51982 1.81526 1.81757 1.85764 1.86479 1.81549 3.33907 3.29027 3.35497 1.88405 3.15218 3.14949 1.85880 1.83222 1.87966 1.81693 1.84395 1.83414 1.86414 2.25112 1.77312 2.77742 2.20382 1.81733 1.86550 1.86166 1.80377 2.17580 1.87166 2.25101 1.75822 1.86217 1.88624 1.83828 1.82642 2.26216 1.87786 1.85239 1.93000 1.82548 2.82226 3.02322 3.09018 2.94638 2.99035 2.90230 2.98500 2.83924 3.22270 2.95652 3.29839 2.32249 -0.07067 -2.39834 -0.25033 -2.75378 -0.59325 2.36441 -1.62934 -1.48097 0.80846 1.10485 -0.83593 -0.95611 -2.89689 -2.58301 1.76606 1.39425 -0.53986 2.46860 -1.88019 -1.45578 0.47862 1.52128 -0.95585 -0.55023 -3.02736 -1.17090 0.87053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.008858 0.002022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.790616e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 387.7992347743 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) -0.0175278077 0.000000 0.960796 0.000000 0.974892 1.554034 0.000000 6.579527 7.333861 5.944244 0.000000 2.796981 3.329260 1.864201 4.486475 0.000000 3.521906 3.888311 2.553783 4.733680 0.961807 0.000000 4.180059 5.123615 4.207053 4.937768 4.396175 5.275071 0.000000 3.570953 4.481299 3.691157 4.944687 4.051893 4.988486 0.986799 0.000000 3.093876 3.621463 2.309882 3.961941 0.982995 1.562252 4.391928 3.920131 0.000000 5.029959 5.953670 5.116451 5.200732 5.282328 6.157973 0.960680 1.562479 5.189560 0.000000 5.762708 6.538287 5.200607 0.960586 3.923670 4.338840 4.128896 4.042686 3.346910 4.426251 0.000000 5.286465 6.119445 4.703268 1.576098 3.463725 3.930726 3.475011 3.539375 3.109756 3.882020 0.996869 0.000000 4.514395 5.402185 3.937209 3.154113 2.969105 3.511856 2.733174 3.042313 3.092373 3.394816 2.650602 1.667600 0.000000 4.290928 5.233908 3.912087 3.720907 3.394021 4.103823 1.767331 2.215205 3.489487 2.447659 3.067762 2.165147 0.983551 0.000000 3.774585 4.608958 3.092618 3.583484 2.056261 2.615826 3.066089 3.161392 2.360832 3.884604 3.038894 2.173738 0.969564 1.552885 0.000000 4.050314 4.590862 3.582831 3.362937 2.733565 3.272184 4.443241 3.819775 1.775681 4.994697 2.637852 2.895124 3.645008 3.869920 3.325932 0.000000 4.723410 5.367689 4.203973 2.391317 3.102670 3.590603 4.281477 3.827638 2.244380 4.741867 1.668309 2.096542 3.209198 3.517543 3.126209 0.994660 0.000000 4.663095 5.069530 4.254748 3.806317 3.481252 3.888160 5.292546 4.608799 2.500477 5.776389 3.201348 3.663860 4.575571 4.808093 4.267711 0.961484 1.578525 0.000000 2.801112 3.529915 3.052518 5.223818 3.666736 4.605068 2.715834 1.741050 3.298140 3.215310 4.268671 4.045769 3.917454 3.407837 3.699103 2.943353 3.362179 3.530336 0.000000 1.857621 2.571243 2.263939 5.746716 3.299485 4.222330 3.102248 2.219155 3.120119 3.765383 4.820476 4.495256 4.101614 3.657334 3.676289 3.233824 3.808220 3.835958 0.975804 0.000000 3.070573 3.752643 3.061121 4.515779 3.231532 4.109973 3.152824 2.271039 2.648633 3.668368 3.578814 3.503959 3.686446 3.393812 3.439371 1.991318 2.464967 2.570846 0.970603 1.539947 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:2.9416,-.2771,-.359;3.7208,-.8338,-.282;2.2686,-.7984,-.834;-3.6034,-.779,.0898;.6129,-1.5576,-1.2312;.4597,-2.3371,-1.7733;-.0429,2.6374,-.0916;.4123,2.0657,.5715;.2151,-1.7393,-.3509;-.4584,3.3515,.3986;-2.7683,-.4242,.4052;-2.3354,.04,-.3634;-1.3153,.6822,-1.5158;-.9007,1.4779,-1.113;-.5875,.0571,-1.6557;-.5457,-1.5702,1.2447;-1.4627,-1.2364,1.0525;-.6127,-2.2072,1.9617;1.1648,.8099,1.5139;1.9268,.4985,.9898;.5808,.0374,1.5791; 1.2926099 0.9875044 0.8232841 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= 3.42D-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 -535.320467890371 -535.320467890 1 5.336108089780e+02 -2.042157920221e+03 5.854449363856e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068007. 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= 3.04D+01 9.99D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.51D+00 1.71D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.34D-02 1.48D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.27D-05 8.01D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.50D-08 2.20D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.62D-11 6.19D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.07D-14 3.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 356 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.983 -0.545 62.042 -0.429 -0.041 58.068 73.528 -0.785 72.143 -0.425 0.305 69.095 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1695S Mon Apr 24 13:57:02 2023 -19.15247 -19.14976 -19.12839 -19.12641 -19.10797 -19.10743 -19.10538 -1.04708 -1.03449 -1.01806 -1.01538 -1.00421 -0.99267 -0.98545 -0.57529 -0.56298 -0.54436 -0.53666 -0.52661 -0.51876 -0.51562 -0.44855 -0.42113 -0.41992 -0.40063 -0.38890 -0.38081 -0.35665 -0.34760 -0.34636 -0.32505 -0.32096 -0.31263 -0.30371 -0.29951 -0.00924 0.02511 0.03993 0.04099 0.05246 0.09403 0.09897 0.10713 0.11297 0.12325 0.12767 0.13852 0.14690 0.15382 0.16637 0.17246 0.18472 0.19031 0.19424 0.19762 0.20986 0.21401 0.22893 0.23127 0.24026 0.24504 0.25301 0.25645 0.26209 0.26814 0.28058 0.28445 0.29791 0.30529 0.30694 0.32023 0.35040 0.35383 0.38537 0.42978 0.44665 0.45133 0.49846 0.50235 0.51619 0.53088 0.53212 0.54917 0.56764 0.57815 0.58666 0.59768 0.60959 0.63022 0.63496 0.65113 0.90646 0.92539 0.94493 0.96525 0.98332 0.98826 1.00141 1.01219 1.01815 1.02371 1.03544 1.03862 1.04494 1.05846 1.06766 1.06917 1.08883 1.10110 1.10607 1.11846 1.13738 1.22672 1.23988 1.25224 1.26715 1.27189 1.29107 1.30477 1.31844 1.33422 1.34339 1.35173 1.37178 1.38603 1.39694 1.40420 1.43761 1.46089 1.46400 1.47705 1.50924 1.55738 1.56700 1.57626 1.60129 1.62283 1.63377 1.67241 1.67574 1.69433 1.74541 1.76453 1.77611 1.78853 1.83316 1.83652 2.00632 2.02097 2.02283 2.02878 2.04123 2.16330 2.19153 2.27562 2.29104 2.30609 2.31548 2.32518 2.38240 2.40534 2.45096 2.46400 2.48740 2.49526 2.49704 2.63865 2.64673 2.66238 2.68717 2.72335 2.73767 2.76318 2.76912 2.81906 3.06315 3.06625 3.08820 3.09323 3.11720 3.12307 3.13296 3.13897 3.15440 3.15923 3.16795 3.18656 3.20170 3.21768 3.27338 3.30091 3.31842 3.32373 3.33525 3.35924 3.36731 3.66696 3.68518 3.69881 3.70557 3.71885 3.75956 3.76727 3.88732 3.89673 3.89852 3.90461 3.91308 3.93717 3.94405 4.96512 4.96887 4.98762 4.99488 5.02396 5.02801 5.05901 5.35179 5.36697 5.39111 5.40448 5.41055 5.45529 5.47738 5.62814 5.63581 5.65519 5.68025 5.68207 5.69619 5.72470 49.85972 49.86270 49.88565 49.90400 49.92294 49.94445 49.95474 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 -0.643157 0.274926 0.360746 0.279544 -0.679600 0.292202 -0.674248 0.382041 0.370017 0.266164 -0.682352 0.393029 -0.668953 0.399427 0.312136 -0.725046 0.396979 0.308435 -0.641906 0.352461 0.327153 -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 -0.007485 -0.017381 -0.026043 -0.009778 0.042610 -0.019631 0.037709 -0.00000 -3.07790258e-01 -2.17851849e+00 2.08941836e-01 6.49829090e+01 -5.45309524e-01 6.20423001e+01 -4.29491151e-01 -4.11900835e-02 5.80677107e+01 -5.6151 -1.9848 0.0002 0.0005 0.0005 2.8465 45.1875 53.7018 58.5785 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 45.1846 53.7004 58.5752 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0.260280 19 0.128696e+01 0.109563 0.252279 20 0.126916e+01 0.103515 0.238353 21 0.118507e+01 0.073743 0.169798 22 0.113787e+01 0.056093 0.129158 23 0.112418e+01 0.050834 0.117050 24 0.111177e+01 0.046014 0.105952 25 0.109011e+01 0.037468 0.086274 26 0.107660e+01 0.032054 0.073806 27 0.105639e+01 0.023824 0.054858 28 0.105324e+01 0.022528 0.051873 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.846623e+06 5.927690 13.649010 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7823 -5.5372 0.5311 5.6174 -40.5256 -35.7804 -49.5514 -3.7138 -2.9960 3.0309 1.4269 6.1721 -7.5989 -3.7138 -2.9960 3.0309 1.0505 -11.3778 2.2592 -10.7711 -32.2014 -2.8008 -0.1025 -26.2395 9.8004 1.3347 -609.4510 -465.7409 -379.4529 -19.7167 17.7104 -38.9812 42.9439 -36.2620 -8.2435 -223.1111 -238.3513 -120.9682 7.2600 -18.6353 2.0445 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3204679 2.383E-9 2.324E-5 0.1756949 0.1928232 -535.1276447 -535.1267005 -535.1882067 0.8581612,4.9003302,-5.7584913,3.2822099,1.070845,-1.9592706 C01 [X(H14O7)] 1.8761652 0.9321836 0.7038268 -0.6994127 0.2093643 -0.0093728 0.1514546 -0.6303396 0.1025033 0.0115762 0.1199803 -0.7056534 0.286923 -0.1024298 0.0243944 -0.0385431 0.1876521 -0.0069951 0.0191714 0.0008142 0.3249244 0.5689387 -0.2364029 -0.0089339 -0.2173413 0.3593381 0.014897 -0.02351 0.0021467 0.3087531 0.2402871 0.0406687 0.0087936 0.0476389 0.295566 -0.034572 0.0666168 -0.0767953 0.2574746 -0.5541755 0.0984978 0.016944 0.0901226 -0.8362092 0.050712 0.0484911 0.0801512 -0.7890697 0.1850423 -0.0284143 0.006016 -0.0088639 0.3229261 0.0069344 -0.0483872 -0.0068452 0.308363 -0.8683549 -0.0203114 -0.0513701 -0.0331179 -0.7538715 -0.1939756 -0.0799271 -0.2576641 -0.6247737 0.3287146 0.099546 0.1062966 0.0931839 0.6732518 0.3099248 0.1310264 0.3293638 0.4577721 0.2232679 -0.0118492 -0.0149206 -0.0144691 0.4027096 -0.1938389 -0.000074 -0.2226677 0.7115197 0.2943443 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0.4171173 0.5295552 -0.0522992 0.0337865 -0.0855626 0.2578385 -0.0095504 0.0562141 0.0030058 0.3204315 62.0915003|-1.097928|64.6104774|1.1928793|-0.3349629|58.3909421 -0.000035805 -0.000008428 0.000045714 0.000010578 0.000006340 -0.000010483 0.000077243 -0.000010074 -0.000035384 -0.000000589 -0.000013241 -0.000019318 -0.000047193 0.000013024 0.000004603 0.000003269 0.000002412 -0.000000812 0.000011549 0.000042987 -0.000042030 -0.000023982 -0.000033100 0.000019737 0.000001517 -0.000014686 0.000003475 0.000010913 -0.000008257 0.000022427 0.000004840 0.000030150 0.000046534 -0.000006914 0.000003662 -0.000055237 0.000028544 -0.000015441 0.000035059 -0.000027588 -0.000000304 -0.000001224 -0.000006010 0.000000668 0.000002901 0.000005341 0.000017258 0.000004558 -0.000007564 -0.000012553 -0.000005527 -0.000004989 -0.000004382 0.000000264 0.000045686 0.000010831 -0.000011909 -0.000024228 -0.000012339 -0.000004436 -0.000014619 0.000005474 0.000001087 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:-1.2732,2.6172,-.5602;-1.265,3.5703,-.4391;-.3765,2.3616,-.8448;2.5805,-2.5862,.6079;1.2273,1.4135,-.9088;2.0658,1.7362,-1.2522;-2.0668,-1.4859,-.6469;-2.0071,-.8188,.0778;1.3849,1.1457,.0238;-2.5316,-2.2451,-.2856;1.7673,-2.0973,.758;1.3368,-1.9599,-.1306;.5333,-1.415,-1.4864;-.4276,-1.5228,-1.3068;.6751,-.4584,-1.5563;1.2898,.3531,1.61;1.5631,-.5877,1.4383;1.6731,.6182,2.451;-1.6219,.461,1.1935;-1.6623,1.2893,.6792;-.6968,.3958,1.4797; 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:-1.2732,2.6172,-.5602;-1.265,3.5703,-.4391;-.3765,2.3616,-.8448;2.5805,-2.5862,.6079;1.2273,1.4135,-.9088;2.0658,1.7362,-1.2522;-2.0668,-1.4859,-.6469;-2.0071,-.8188,.0778;1.3849,1.1457,.0238;-2.5316,-2.2451,-.2856;1.7673,-2.0973,.758;1.3368,-1.9599,-.1306;.5333,-1.415,-1.4864;-.4276,-1.5228,-1.3068;.6751,-.4584,-1.5563;1.2898,.3531,1.61;1.5631,-.5877,1.4383;1.6731,.6182,2.451;-1.6219,.461,1.1935;-1.6623,1.2893,.6792;-.6968,.3958,1.4797; 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/ CONF109 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 35 387.7992347743 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) -0.0175278077 0.000000 0.960796 0.000000 0.974892 1.554034 0.000000 6.579527 7.333861 5.944244 0.000000 2.796981 3.329260 1.864201 4.486475 0.000000 3.521906 3.888311 2.553783 4.733680 0.961807 0.000000 4.180059 5.123615 4.207053 4.937768 4.396175 5.275071 0.000000 3.570953 4.481299 3.691157 4.944687 4.051893 4.988486 0.986799 0.000000 3.093876 3.621463 2.309882 3.961941 0.982995 1.562252 4.391928 3.920131 0.000000 5.029959 5.953670 5.116451 5.200732 5.282328 6.157973 0.960680 1.562479 5.189560 0.000000 5.762708 6.538287 5.200607 0.960586 3.923670 4.338840 4.128896 4.042686 3.346910 4.426251 0.000000 5.286465 6.119445 4.703268 1.576098 3.463725 3.930726 3.475011 3.539375 3.109756 3.882020 0.996869 0.000000 4.514395 5.402185 3.937209 3.154113 2.969105 3.511856 2.733174 3.042313 3.092373 3.394816 2.650602 1.667600 0.000000 4.290928 5.233908 3.912087 3.720907 3.394021 4.103823 1.767331 2.215205 3.489487 2.447659 3.067762 2.165147 0.983551 0.000000 3.774585 4.608958 3.092618 3.583484 2.056261 2.615826 3.066089 3.161392 2.360832 3.884604 3.038894 2.173738 0.969564 1.552885 0.000000 4.050314 4.590862 3.582831 3.362937 2.733565 3.272184 4.443241 3.819775 1.775681 4.994697 2.637852 2.895124 3.645008 3.869920 3.325932 0.000000 4.723410 5.367689 4.203973 2.391317 3.102670 3.590603 4.281477 3.827638 2.244380 4.741867 1.668309 2.096542 3.209198 3.517543 3.126209 0.994660 0.000000 4.663095 5.069530 4.254748 3.806317 3.481252 3.888160 5.292546 4.608799 2.500477 5.776389 3.201348 3.663860 4.575571 4.808093 4.267711 0.961484 1.578525 0.000000 2.801112 3.529915 3.052518 5.223818 3.666736 4.605068 2.715834 1.741050 3.298140 3.215310 4.268671 4.045769 3.917454 3.407837 3.699103 2.943353 3.362179 3.530336 0.000000 1.857621 2.571243 2.263939 5.746716 3.299485 4.222330 3.102248 2.219155 3.120119 3.765383 4.820476 4.495256 4.101614 3.657334 3.676289 3.233824 3.808220 3.835958 0.975804 0.000000 3.070573 3.752643 3.061121 4.515779 3.231532 4.109973 3.152824 2.271039 2.648633 3.668368 3.578814 3.503959 3.686446 3.393812 3.439371 1.991318 2.464967 2.570846 0.970603 1.539947 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:2.9416,-.2771,-.359;3.7208,-.8338,-.282;2.2686,-.7984,-.834;-3.6034,-.779,.0898;.6129,-1.5576,-1.2312;.4597,-2.3371,-1.7733;-.0429,2.6374,-.0916;.4123,2.0657,.5715;.2151,-1.7393,-.3509;-.4584,3.3515,.3986;-2.7683,-.4242,.4052;-2.3354,.04,-.3634;-1.3153,.6822,-1.5158;-.9007,1.4779,-1.113;-.5875,.0571,-1.6557;-.5457,-1.5702,1.2447;-1.4627,-1.2364,1.0525;-.6127,-2.2072,1.9617;1.1648,.8099,1.5139;1.9268,.4985,.9898;.5808,.0374,1.5791; 1.2926099 0.9875044 0.8232841 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= 3.42D-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 -535.320467890371 -535.320467890 1 5.336108186085e+02 -2.042157922714e+03 5.854449292483e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT26S Mon Apr 24 13:57:06 2023 -19.15247 -19.14976 -19.12839 -19.12641 -19.10797 -19.10743 -19.10538 -1.04708 -1.03449 -1.01806 -1.01538 -1.00421 -0.99267 -0.98545 -0.57529 -0.56298 -0.54436 -0.53666 -0.52661 -0.51876 -0.51562 -0.44855 -0.42113 -0.41992 -0.40063 -0.38890 -0.38081 -0.35665 -0.34760 -0.34636 -0.32505 -0.32096 -0.31263 -0.30371 -0.29951 -0.00924 0.02511 0.03993 0.04099 0.05246 0.09403 0.09897 0.10713 0.11297 0.12325 0.12767 0.13852 0.14690 0.15382 0.16637 0.17246 0.18472 0.19031 0.19424 0.19762 0.20986 0.21401 0.22893 0.23127 0.24026 0.24504 0.25301 0.25645 0.26209 0.26814 0.28058 0.28445 0.29791 0.30529 0.30694 0.32023 0.35040 0.35383 0.38537 0.42978 0.44665 0.45133 0.49846 0.50235 0.51619 0.53088 0.53212 0.54917 0.56764 0.57815 0.58666 0.59768 0.60959 0.63022 0.63496 0.65113 0.90646 0.92539 0.94493 0.96525 0.98332 0.98826 1.00141 1.01219 1.01815 1.02371 1.03544 1.03862 1.04494 1.05846 1.06766 1.06917 1.08883 1.10110 1.10607 1.11846 1.13738 1.22672 1.23988 1.25224 1.26715 1.27189 1.29107 1.30477 1.31844 1.33422 1.34339 1.35173 1.37178 1.38603 1.39694 1.40420 1.43761 1.46089 1.46400 1.47705 1.50924 1.55738 1.56700 1.57626 1.60129 1.62283 1.63377 1.67241 1.67574 1.69433 1.74541 1.76453 1.77611 1.78853 1.83316 1.83652 2.00632 2.02097 2.02283 2.02878 2.04123 2.16330 2.19153 2.27562 2.29104 2.30609 2.31547 2.32518 2.38240 2.40534 2.45096 2.46400 2.48740 2.49526 2.49704 2.63865 2.64673 2.66238 2.68717 2.72335 2.73767 2.76318 2.76912 2.81906 3.06315 3.06625 3.08820 3.09323 3.11720 3.12307 3.13296 3.13897 3.15440 3.15923 3.16795 3.18656 3.20170 3.21768 3.27338 3.30091 3.31842 3.32373 3.33525 3.35924 3.36731 3.66696 3.68518 3.69881 3.70557 3.71885 3.75956 3.76727 3.88732 3.89673 3.89852 3.90461 3.91308 3.93717 3.94405 4.96512 4.96887 4.98762 4.99488 5.02396 5.02801 5.05901 5.35179 5.36697 5.39111 5.40448 5.41055 5.45529 5.47738 5.62814 5.63581 5.65519 5.68025 5.68207 5.69619 5.72470 49.85972 49.86270 49.88565 49.90399 49.92294 49.94445 49.95474 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 -0.643157 0.274926 0.360746 0.279544 -0.679600 0.292202 -0.674248 0.382041 0.370017 0.266165 -0.682352 0.393029 -0.668954 0.399427 0.312136 -0.725046 0.396980 0.308436 -0.641906 0.352461 0.327153 -0.00000 -0.7823 -5.5372 0.5311 5.6174 -40.5256 -35.7804 -49.5514 -3.7138 -2.9960 3.0309 1.4269 6.1721 -7.5989 -3.7138 -2.9960 3.0309 1.0505 -11.3778 2.2592 -10.7711 -32.2014 -2.8008 -0.1025 -26.2395 9.8004 1.3347 -609.4510 -465.7407 -379.4528 -19.7166 17.7104 -38.9812 42.9438 -36.2620 -8.2436 -223.1111 -238.3513 -120.9681 7.2600 -18.6353 2.0446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF109 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3204679 RMSD=3.876e-09 Dipole=1.8761652,0.9321834,0.7038278 Quadrupole=0.8581632,4.9003285,-5.7584916,3.2822104,1.0708461,-1.9592746 PG=C01 [X(H14O7)] 0 -1.2732356031 2.6171933284 -0.560212402 0 -1.2650114162 3.5702881425 -0.4390828322 0 -0.3765389639 2.3615646691 -0.8448244907 0 2.5804656872 -2.5861509994 0.6078524876 0 1.2273210507 1.4135178601 -0.9087571204 0 2.0657536982 1.7362262735 -1.2522152364 0 -2.0667546074 -1.4859405243 -0.6469119733 0 -2.0070689964 -0.8188184451 0.0777663283 0 1.3848796961 1.1456672221 0.0238259656 0 -2.531583606 -2.2450725551 -0.2855833742 0 1.7673466702 -2.097252722 0.7579897732 0 1.3368424179 -1.9598821464 -0.1305729997 0 0.5333282234 -1.4149570439 -1.4864167084 0 -0.4276419476 -1.5228177793 -1.3067657008 0 0.6751394709 -0.4583708395 -1.5563188782 0 1.2898304174 0.3531256603 1.6099801924 0 1.5631218774 -0.5877233718 1.438332928 0 1.6731429179 0.6181770373 2.450973638 0 -1.6219126197 0.4610243392 1.1935224236 0 -1.6622576116 1.2892783238 0.6791669467 0 -0.6967661224 0.3957673049 1.4797306864 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:-1.2732,2.6172,-.5602;-1.265,3.5703,-.4391;-.3765,2.3616,-.8448;2.5805,-2.5862,.6079;1.2273,1.4135,-.9088;2.0658,1.7362,-1.2522;-2.0668,-1.4859,-.6469;-2.0071,-.8188,.0778;1.3849,1.1457,.0238;-2.5316,-2.2451,-.2856;1.7673,-2.0973,.758;1.3368,-1.9599,-.1306;.5333,-1.415,-1.4864;-.4276,-1.5228,-1.3068;.6751,-.4584,-1.5563;1.2898,.3531,1.61;1.5631,-.5877,1.4383;1.6731,.6182,2.451;-1.6219,.461,1.1935;-1.6623,1.2893,.6792;-.6968,.3958,1.4797; 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/ CONF109 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 35 387.7992347743 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) -0.0175278077 0.000000 0.960796 0.000000 0.974892 1.554034 0.000000 6.579527 7.333861 5.944244 0.000000 2.796981 3.329260 1.864201 4.486475 0.000000 3.521906 3.888311 2.553783 4.733680 0.961807 0.000000 4.180059 5.123615 4.207053 4.937768 4.396175 5.275071 0.000000 3.570953 4.481299 3.691157 4.944687 4.051893 4.988486 0.986799 0.000000 3.093876 3.621463 2.309882 3.961941 0.982995 1.562252 4.391928 3.920131 0.000000 5.029959 5.953670 5.116451 5.200732 5.282328 6.157973 0.960680 1.562479 5.189560 0.000000 5.762708 6.538287 5.200607 0.960586 3.923670 4.338840 4.128896 4.042686 3.346910 4.426251 0.000000 5.286465 6.119445 4.703268 1.576098 3.463725 3.930726 3.475011 3.539375 3.109756 3.882020 0.996869 0.000000 4.514395 5.402185 3.937209 3.154113 2.969105 3.511856 2.733174 3.042313 3.092373 3.394816 2.650602 1.667600 0.000000 4.290928 5.233908 3.912087 3.720907 3.394021 4.103823 1.767331 2.215205 3.489487 2.447659 3.067762 2.165147 0.983551 0.000000 3.774585 4.608958 3.092618 3.583484 2.056261 2.615826 3.066089 3.161392 2.360832 3.884604 3.038894 2.173738 0.969564 1.552885 0.000000 4.050314 4.590862 3.582831 3.362937 2.733565 3.272184 4.443241 3.819775 1.775681 4.994697 2.637852 2.895124 3.645008 3.869920 3.325932 0.000000 4.723410 5.367689 4.203973 2.391317 3.102670 3.590603 4.281477 3.827638 2.244380 4.741867 1.668309 2.096542 3.209198 3.517543 3.126209 0.994660 0.000000 4.663095 5.069530 4.254748 3.806317 3.481252 3.888160 5.292546 4.608799 2.500477 5.776389 3.201348 3.663860 4.575571 4.808093 4.267711 0.961484 1.578525 0.000000 2.801112 3.529915 3.052518 5.223818 3.666736 4.605068 2.715834 1.741050 3.298140 3.215310 4.268671 4.045769 3.917454 3.407837 3.699103 2.943353 3.362179 3.530336 0.000000 1.857621 2.571243 2.263939 5.746716 3.299485 4.222330 3.102248 2.219155 3.120119 3.765383 4.820476 4.495256 4.101614 3.657334 3.676289 3.233824 3.808220 3.835958 0.975804 0.000000 3.070573 3.752643 3.061121 4.515779 3.231532 4.109973 3.152824 2.271039 2.648633 3.668368 3.578814 3.503959 3.686446 3.393812 3.439371 1.991318 2.464967 2.570846 0.970603 1.539947 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:2.9416,-.2771,-.359;3.7208,-.8338,-.282;2.2686,-.7984,-.834;-3.6034,-.779,.0898;.6129,-1.5576,-1.2312;.4597,-2.3371,-1.7733;-.0429,2.6374,-.0916;.4123,2.0657,.5715;.2151,-1.7393,-.3509;-.4584,3.3515,.3986;-2.7683,-.4242,.4052;-2.3354,.04,-.3634;-1.3153,.6822,-1.5158;-.9007,1.4779,-1.113;-.5875,.0571,-1.6557;-.5457,-1.5702,1.2447;-1.4627,-1.2364,1.0525;-.6127,-2.2072,1.9617;1.1648,.8099,1.5139;1.9268,.4985,.9898;.5808,.0374,1.5791; 1.2926099 0.9875044 0.8232841 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= 3.42D-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 -535.320467890371 -535.320467890 1 5.336108186085e+02 -2.042157922714e+03 5.854449292483e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 7.1755 172.79 0.0038 0.000 33 36 0.13664 35 36 0.68469 -535.056771786 2 Singlet-A 7.2292 171.51 0.0350 0.000 34 36 0.69927 3 Singlet-A 7.5116 165.06 0.0172 0.000 32 36 -0.12163 33 36 0.66672 35 36 -0.12529 4 Singlet-A 7.6052 163.02 0.0521 0.000 32 36 0.65316 32 37 0.17766 32 38 -0.10688 33 36 0.12564 5 Singlet-A 7.6993 161.03 0.0323 0.000 31 36 0.66591 31 37 -0.16024 6 Singlet-A 8.0607 153.81 0.0460 0.000 29 36 0.13757 30 36 0.63000 35 37 0.12828 7 Singlet-A 8.1526 152.08 0.0381 0.000 28 36 0.12529 29 36 0.55472 30 36 -0.18621 35 37 0.21602 35 39 0.14967 8 Singlet-A 8.1547 152.04 0.0584 0.000 29 36 -0.29162 33 39 -0.12319 33 40 -0.13030 35 37 0.22418 35 38 0.15737 35 39 0.43665 35 40 0.26974 9 Singlet-A 8.2075 151.06 0.0101 0.000 29 36 -0.13422 33 37 0.13424 34 37 -0.15561 35 37 0.57615 35 39 -0.19530 35 40 -0.16801 10 Singlet-A 8.2351 150.56 0.0045 0.000 34 37 0.67279 35 37 0.11777 11 Singlet-A 8.4284 147.10 0.0252 0.000 28 36 0.14201 32 36 -0.22141 32 37 0.50622 32 38 -0.30387 32 40 0.20145 33 37 -0.11234 12 Singlet-A 8.4962 145.93 0.0159 0.000 31 36 0.11778 31 37 0.23932 31 39 0.15341 31 40 -0.14681 33 37 0.42979 33 39 0.17764 34 39 0.17434 35 37 -0.17061 35 38 -0.16536 35 39 0.19481 13 Singlet-A 8.5317 145.32 0.0496 0.000 28 36 -0.14067 33 37 -0.24491 34 38 0.32534 34 39 0.39496 34 40 0.14476 35 38 -0.31704 14 Singlet-A 8.5710 144.66 0.0094 0.000 28 36 0.14091 31 37 -0.10551 33 37 0.30091 33 39 -0.11834 34 38 0.43377 34 39 0.10690 35 38 0.29640 35 39 -0.17239 15 Singlet-A 8.6133 143.94 0.0012 0.000 28 36 -0.29732 31 37 0.23134 34 38 -0.17138 34 39 0.32401 34 40 0.12215 35 38 0.36834 35 39 -0.14792 16 Singlet-A 8.6144 143.93 0.0178 0.000 28 36 0.21527 31 36 0.13402 31 37 0.40500 31 39 0.18818 31 40 -0.16465 33 37 -0.22993 33 39 -0.11294 34 38 0.21073 34 39 -0.19795 35 39 -0.13600 17 Singlet-A 8.6870 142.72 0.0044 0.000 28 36 0.46300 32 38 0.10205 33 37 -0.19235 33 39 0.22394 34 38 -0.14541 34 39 0.27871 35 38 0.16715 35 40 -0.10296 18 Singlet-A 8.7206 142.17 0.0095 0.000 28 36 -0.17048 33 37 -0.12904 33 38 0.15686 33 39 0.40637 33 40 0.17532 34 38 0.28701 34 39 -0.17520 35 38 0.19925 35 39 0.22190 35 40 -0.10219 19 Singlet-A 8.8558 140.00 0.0046 0.000 29 36 -0.11849 29 37 -0.10949 30 37 0.12086 31 37 0.28931 31 38 0.18612 31 39 -0.28808 31 40 0.10744 32 37 -0.13549 32 38 -0.11252 33 38 0.33516 33 40 0.14868 34 40 0.10840 35 38 -0.11778 35 40 0.14085 20 Singlet-A 8.9012 139.29 0.0089 0.000 31 37 0.16021 31 38 0.15142 31 39 -0.18237 32 37 0.35832 32 38 0.47040 PT1592S Mon Apr 24 14:00:25 2023 -19.15247 -19.14976 -19.12839 -19.12641 -19.10797 -19.10743 -19.10538 -1.04708 -1.03449 -1.01806 -1.01538 -1.00421 -0.99267 -0.98545 -0.57529 -0.56298 -0.54436 -0.53666 -0.52661 -0.51876 -0.51562 -0.44855 -0.42113 -0.41992 -0.40063 -0.38890 -0.38081 -0.35665 -0.34760 -0.34636 -0.32505 -0.32096 -0.31263 -0.30371 -0.29951 -0.00924 0.02511 0.03993 0.04099 0.05246 0.09403 0.09897 0.10713 0.11297 0.12325 0.12767 0.13852 0.14690 0.15382 0.16637 0.17246 0.18472 0.19031 0.19424 0.19762 0.20986 0.21401 0.22893 0.23127 0.24026 0.24504 0.25301 0.25645 0.26209 0.26814 0.28058 0.28445 0.29791 0.30529 0.30694 0.32023 0.35040 0.35383 0.38537 0.42978 0.44665 0.45133 0.49846 0.50235 0.51619 0.53088 0.53212 0.54917 0.56764 0.57815 0.58666 0.59768 0.60959 0.63022 0.63496 0.65113 0.90646 0.92539 0.94493 0.96525 0.98332 0.98826 1.00141 1.01219 1.01815 1.02371 1.03544 1.03862 1.04494 1.05846 1.06766 1.06917 1.08883 1.10110 1.10607 1.11846 1.13738 1.22672 1.23988 1.25224 1.26715 1.27189 1.29107 1.30477 1.31844 1.33422 1.34339 1.35173 1.37178 1.38603 1.39694 1.40420 1.43761 1.46089 1.46400 1.47705 1.50924 1.55738 1.56700 1.57626 1.60129 1.62283 1.63377 1.67241 1.67574 1.69433 1.74541 1.76453 1.77611 1.78853 1.83316 1.83652 2.00632 2.02097 2.02283 2.02878 2.04123 2.16330 2.19153 2.27562 2.29104 2.30609 2.31547 2.32518 2.38240 2.40534 2.45096 2.46400 2.48740 2.49526 2.49704 2.63865 2.64673 2.66238 2.68717 2.72335 2.73767 2.76318 2.76912 2.81906 3.06315 3.06625 3.08820 3.09323 3.11720 3.12307 3.13296 3.13897 3.15440 3.15923 3.16795 3.18656 3.20170 3.21768 3.27338 3.30091 3.31842 3.32373 3.33525 3.35924 3.36731 3.66696 3.68518 3.69881 3.70557 3.71885 3.75956 3.76727 3.88732 3.89673 3.89852 3.90461 3.91308 3.93717 3.94405 4.96512 4.96887 4.98762 4.99488 5.02396 5.02801 5.05901 5.35179 5.36697 5.39111 5.40448 5.41055 5.45529 5.47738 5.62814 5.63581 5.65519 5.68025 5.68207 5.69619 5.72470 49.85972 49.86270 49.88565 49.90399 49.92294 49.94445 49.95474 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 -0.643157 0.274926 0.360746 0.279544 -0.679600 0.292202 -0.674248 0.382041 0.370017 0.266165 -0.682352 0.393029 -0.668954 0.399427 0.312136 -0.725046 0.396980 0.308436 -0.641906 0.352461 0.327153 0.00000 -0.7823 -5.5372 0.5311 5.6174 -40.5256 -35.7804 -49.5514 -3.7138 -2.9960 3.0309 1.4269 6.1721 -7.5989 -3.7138 -2.9960 3.0309 1.0505 -11.3778 2.2592 -10.7711 -32.2014 -2.8008 -0.1025 -26.2395 9.8004 1.3347 -609.4510 -465.7407 -379.4528 -19.7166 17.7104 -38.9812 42.9438 -36.2620 -8.2436 -223.1111 -238.3513 -120.9681 7.2600 -18.6353 2.0446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF109 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3204679 RMSD=3.876e-09 PG=C01 [X(H14O7)] 0 -1.2732356031 2.6171933284 -0.560212402 0 -1.2650114162 3.5702881425 -0.4390828322 0 -0.3765389639 2.3615646691 -0.8448244907 0 2.5804656872 -2.5861509994 0.6078524876 0 1.2273210507 1.4135178601 -0.9087571204 0 2.0657536982 1.7362262735 -1.2522152364 0 -2.0667546074 -1.4859405243 -0.6469119733 0 -2.0070689964 -0.8188184451 0.0777663283 0 1.3848796961 1.1456672221 0.0238259656 0 -2.531583606 -2.2450725551 -0.2855833742 0 1.7673466702 -2.097252722 0.7579897732 0 1.3368424179 -1.9598821464 -0.1305729997 0 0.5333282234 -1.4149570439 -1.4864167084 0 -0.4276419476 -1.5228177793 -1.3067657008 0 0.6751394709 -0.4583708395 -1.5563188782 0 1.2898304174 0.3531256603 1.6099801924 0 1.5631218774 -0.5877233718 1.438332928 0 1.6731429179 0.6181770373 2.450973638 0 -1.6219126197 0.4610243392 1.1935224236 0 -1.6622576116 1.2892783238 0.6791669467 0 -0.6967661224 0.3957673049 1.4797306864 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:-1.2732,2.6172,-.5602;-1.265,3.5703,-.4391;-.3765,2.3616,-.8448;2.5805,-2.5862,.6079;1.2273,1.4135,-.9088;2.0658,1.7362,-1.2522;-2.0668,-1.4859,-.6469;-2.0071,-.8188,.0778;1.3849,1.1457,.0238;-2.5316,-2.2451,-.2856;1.7673,-2.0973,.758;1.3368,-1.9599,-.1306;.5333,-1.415,-1.4864;-.4276,-1.5228,-1.3068;.6751,-.4584,-1.5563;1.2898,.3531,1.61;1.5631,-.5877,1.4383;1.6731,.6182,2.451;-1.6219,.461,1.1935;-1.6623,1.2893,.6792;-.6968,.3958,1.4797; 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/ CONF109 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 35 387.7992347743 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) -0.0175278077 0.000000 0.960796 0.000000 0.974892 1.554034 0.000000 6.579527 7.333861 5.944244 0.000000 2.796981 3.329260 1.864201 4.486475 0.000000 3.521906 3.888311 2.553783 4.733680 0.961807 0.000000 4.180059 5.123615 4.207053 4.937768 4.396175 5.275071 0.000000 3.570953 4.481299 3.691157 4.944687 4.051893 4.988486 0.986799 0.000000 3.093876 3.621463 2.309882 3.961941 0.982995 1.562252 4.391928 3.920131 0.000000 5.029959 5.953670 5.116451 5.200732 5.282328 6.157973 0.960680 1.562479 5.189560 0.000000 5.762708 6.538287 5.200607 0.960586 3.923670 4.338840 4.128896 4.042686 3.346910 4.426251 0.000000 5.286465 6.119445 4.703268 1.576098 3.463725 3.930726 3.475011 3.539375 3.109756 3.882020 0.996869 0.000000 4.514395 5.402185 3.937209 3.154113 2.969105 3.511856 2.733174 3.042313 3.092373 3.394816 2.650602 1.667600 0.000000 4.290928 5.233908 3.912087 3.720907 3.394021 4.103823 1.767331 2.215205 3.489487 2.447659 3.067762 2.165147 0.983551 0.000000 3.774585 4.608958 3.092618 3.583484 2.056261 2.615826 3.066089 3.161392 2.360832 3.884604 3.038894 2.173738 0.969564 1.552885 0.000000 4.050314 4.590862 3.582831 3.362937 2.733565 3.272184 4.443241 3.819775 1.775681 4.994697 2.637852 2.895124 3.645008 3.869920 3.325932 0.000000 4.723410 5.367689 4.203973 2.391317 3.102670 3.590603 4.281477 3.827638 2.244380 4.741867 1.668309 2.096542 3.209198 3.517543 3.126209 0.994660 0.000000 4.663095 5.069530 4.254748 3.806317 3.481252 3.888160 5.292546 4.608799 2.500477 5.776389 3.201348 3.663860 4.575571 4.808093 4.267711 0.961484 1.578525 0.000000 2.801112 3.529915 3.052518 5.223818 3.666736 4.605068 2.715834 1.741050 3.298140 3.215310 4.268671 4.045769 3.917454 3.407837 3.699103 2.943353 3.362179 3.530336 0.000000 1.857621 2.571243 2.263939 5.746716 3.299485 4.222330 3.102248 2.219155 3.120119 3.765383 4.820476 4.495256 4.101614 3.657334 3.676289 3.233824 3.808220 3.835958 0.975804 0.000000 3.070573 3.752643 3.061121 4.515779 3.231532 4.109973 3.152824 2.271039 2.648633 3.668368 3.578814 3.503959 3.686446 3.393812 3.439371 1.991318 2.464967 2.570846 0.970603 1.539947 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:2.9416,-.2771,-.359;3.7208,-.8338,-.282;2.2686,-.7984,-.834;-3.6034,-.779,.0898;.6129,-1.5576,-1.2312;.4597,-2.3371,-1.7733;-.0429,2.6374,-.0916;.4123,2.0657,.5715;.2151,-1.7393,-.3509;-.4584,3.3515,.3986;-2.7683,-.4242,.4052;-2.3354,.04,-.3634;-1.3153,.6822,-1.5158;-.9007,1.4779,-1.113;-.5875,.0571,-1.6557;-.5457,-1.5702,1.2447;-1.4627,-1.2364,1.0525;-.6127,-2.2072,1.9617;1.1648,.8099,1.5139;1.9268,.4985,.9898;.5808,.0374,1.5791; 1.2926099 0.9875044 0.8232841 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= 1.98D-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 -535.326249282282 -535.342459223859 -0.016209941577 -535.342570867371 -0.000111643512 -535.342634882783 -0.000064015412 -535.342649789069 -0.000014906286 -535.342649935260 -0.000000146191 -535.342649966502 -0.000000031242 -535.342649970168 -0.000000003667 -535.342649970256 -0.000000000088 -535.342649970 9 5.335492755287e+02 -2.042221648317e+03 5.855480158511e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT510.800S Mon Apr 24 14:01:29 2023 -19.15019 -19.14743 -19.12789 -19.12521 -19.10804 -19.10717 -19.10547 -1.04389 -1.03139 -1.01603 -1.01307 -1.00280 -0.99106 -0.98405 -0.57202 -0.55989 -0.54232 -0.53403 -0.52518 -0.51748 -0.51434 -0.44701 -0.42040 -0.41952 -0.40041 -0.38885 -0.38099 -0.35728 -0.34632 -0.34481 -0.32432 -0.32111 -0.31277 -0.30423 -0.30018 -0.00925 0.02462 0.03942 0.04000 0.05118 0.09306 0.09778 0.10748 0.11384 0.12235 0.12816 0.13775 0.14590 0.15223 0.16474 0.17078 0.18233 0.18651 0.19100 0.19607 0.20828 0.21035 0.22555 0.22683 0.23705 0.24136 0.24965 0.25551 0.25950 0.26619 0.27648 0.27977 0.29329 0.29754 0.30310 0.31395 0.34111 0.34411 0.37596 0.41230 0.42631 0.43237 0.47130 0.48060 0.48934 0.49663 0.49900 0.51548 0.53170 0.54018 0.54608 0.54927 0.55604 0.57682 0.59039 0.60021 0.61406 0.61880 0.63624 0.64207 0.66924 0.68420 0.69699 0.71894 0.72225 0.73938 0.74308 0.75006 0.78337 0.79082 0.80983 0.81352 0.82541 0.83247 0.83900 0.84430 0.86673 0.87175 0.87707 0.88430 0.89642 0.91180 0.91899 0.93097 0.93492 0.95669 0.96221 0.97902 0.98469 0.99304 0.99556 1.00777 1.01062 1.03503 1.04167 1.05191 1.06425 1.08027 1.09129 1.09337 1.10193 1.10963 1.11980 1.12460 1.13155 1.15520 1.16515 1.17225 1.18011 1.18202 1.20252 1.20995 1.22789 1.24937 1.25212 1.26324 1.26966 1.28041 1.30132 1.31109 1.32948 1.34400 1.35163 1.36822 1.38106 1.39711 1.41325 1.42617 1.45748 1.48892 1.50035 1.50215 1.53319 1.53445 1.54537 1.54926 1.56066 1.57380 1.61275 1.63813 1.67418 1.68346 1.70295 1.71030 1.73922 1.76989 1.81355 1.83607 1.86220 1.87983 1.95745 1.99475 2.02446 2.05991 2.09198 2.15526 2.17799 2.20474 2.22117 2.25460 2.29642 2.67659 2.69334 2.71055 2.71912 2.72647 2.74228 2.77344 2.79766 2.81883 2.87091 2.87741 2.89964 2.93784 2.95852 3.07705 3.10344 3.12570 3.15465 3.16698 3.17641 3.20815 3.21198 3.25389 3.25713 3.27943 3.30640 3.31988 3.33037 3.35179 3.36125 3.37657 3.38463 3.38908 3.41098 3.42265 3.43959 3.44354 3.44679 3.45485 3.47287 3.48153 3.49798 3.50343 3.51185 3.52230 3.52793 3.54477 3.58382 3.60182 3.75054 3.77631 3.79675 3.80942 3.83855 3.91051 3.93670 3.98327 3.99956 4.01601 4.03473 4.03766 4.10206 4.13401 4.14413 4.15725 4.17084 4.17664 4.19897 4.26510 4.27901 4.31370 4.32801 4.34104 4.34630 4.36116 4.39195 4.41903 4.61289 4.63135 4.64038 4.64959 4.65474 4.71668 4.72914 4.78521 4.83059 4.84300 4.85401 4.86267 4.87880 4.88059 5.07300 5.08281 5.09881 5.10437 5.10662 5.11615 5.12401 5.14427 5.15254 5.16549 5.17113 5.19431 5.23008 5.23876 5.24205 5.26756 5.28301 5.29376 5.29725 5.31120 5.32712 5.33887 5.34166 5.35971 5.38177 5.39141 5.40011 5.42881 5.44114 5.46483 5.46873 5.47976 5.48665 5.49498 5.50542 5.52835 5.55624 5.56362 5.58486 5.59490 5.60260 5.61177 5.62175 5.64434 5.65980 5.68373 5.70807 5.74321 5.76385 5.78193 5.79540 5.79706 5.80537 5.82630 5.86684 5.88823 6.89732 6.93792 6.96144 6.96871 6.99517 7.00042 7.00400 7.02531 7.03236 7.05197 7.06887 7.07534 7.11586 7.15044 14.33439 14.34635 14.35325 14.36054 14.38016 14.38986 14.40352 14.40424 14.40735 14.41426 14.42165 14.43160 14.43983 14.44677 14.45427 14.45495 14.46466 14.46987 14.48114 14.48549 14.49234 14.66217 14.66556 14.66910 14.67369 14.68342 14.70058 14.70593 15.02840 15.04367 15.05082 15.07656 15.07884 15.09045 15.10288 49.98022 49.99599 50.00926 50.02454 50.03818 50.06537 50.08001 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 -0.624934 0.231469 0.379601 0.229468 -0.648705 0.250549 -0.682312 0.436891 0.396387 0.225371 -0.714759 0.473505 -0.692380 0.415405 0.297003 -0.684839 0.440346 0.257685 -0.671788 0.361424 0.324613 -0.00000 -0.7300 -5.1795 0.4963 5.2542 -40.2597 -35.9347 -48.8804 -3.4128 -2.8830 2.8335 1.4319 5.7569 -7.1888 -3.4128 -2.8830 2.8335 1.2604 -10.1259 2.1663 -10.3883 -30.3094 -2.4292 -0.4645 -25.2486 9.2539 1.3953 -608.5206 -466.6138 -375.4511 -16.9422 17.1607 -37.9770 40.3047 -34.1218 -7.2792 -223.3557 -235.8948 -120.2326 6.5900 -17.8740 2.0807 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF109 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.34265 RMSD=8.707e-09 Dipole=1.7546081,0.8725396,0.6581118 Quadrupole=0.8370159,4.5926241,-5.4296401,3.0245447,1.0568127,-1.8915281 PG=C01 [X(H14O7)] 0 -1.2732356031 2.6171933284 -0.560212402 0 -1.2650114162 3.5702881425 -0.4390828322 0 -0.3765389639 2.3615646691 -0.8448244907 0 2.5804656872 -2.5861509994 0.6078524876 0 1.2273210507 1.4135178601 -0.9087571204 0 2.0657536982 1.7362262735 -1.2522152364 0 -2.0667546074 -1.4859405243 -0.6469119733 0 -2.0070689964 -0.8188184451 0.0777663283 0 1.3848796961 1.1456672221 0.0238259656 0 -2.531583606 -2.2450725551 -0.2855833742 0 1.7673466702 -2.097252722 0.7579897732 0 1.3368424179 -1.9598821464 -0.1305729997 0 0.5333282234 -1.4149570439 -1.4864167084 0 -0.4276419476 -1.5228177793 -1.3067657008 0 0.6751394709 -0.4583708395 -1.5563188782 0 1.2898304174 0.3531256603 1.6099801924 0 1.5631218774 -0.5877233718 1.438332928 0 1.6731429179 0.6181770373 2.450973638 0 -1.6219126197 0.4610243392 1.1935224236 0 -1.6622576116 1.2892783238 0.6791669467 0 -0.6967661224 0.3957673049 1.4797306864