Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization basicity/ CONF78 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.5142,.0597,-.3941;-1.2896,.1714,.2312;-.0493,-.86,-.2651;-.8244,-4.6648,1.3786;.3432,-2.7943,.5175;1.4036,4.6844,-1.9353;1.0353,1.9776,-.1495;1.9024,1.8105,.2281;-2.5266,.3085,1.2172;-3.4097,.4128,.8537;1.1626,2.6191,-.8882;-2.4823,.8651,1.9988;.671,-2.1082,-.1098;.915,-2.5592,-.9216;-.195,-3.9723,1.5915;.4021,-4.341,2.246;1.5182,3.7424,-2.0785;1.4492,3.5982,-3.0245;.1541,.8544,-.3072; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187980/Gau-15531.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187980/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/g #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 basicity/ CONF78 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 5 6 7 7 7 9 9 11 13 15 17 2 3 19 9 13 15 13 15 17 8 11 19 10 12 17 14 16 18 1.0023 1.0386 1.042 1.5879 1.4494 0.9596 0.9858 1.6825 0.9597 0.9604 0.9865 1.4363 0.9606 0.9606 1.6749 0.9602 0.9596 0.9595 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 2 2 3 8 8 11 2 2 10 3 3 5 4 4 5 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 5 16 16 11 18 18 111.5619 111.0459 112.2132 106.9193 117.4533 120.3534 119.3816 121.2905 106.7002 120.1521 116.1186 107.1903 124.9901 106.3871 120.3523 121.8004 106.6176 125.7838 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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 13 7 1 1 1 13 7 1 2 3 5 11 19 2 3 5 11 19 9 13 15 17 7 9 13 15 17 7 4 8 9 14 12 4 8 9 14 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.6719 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 177.1277 180.6482 181.8957 177.5904 180.6587 181.7898 180.4227 186.7326 180.5533 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 8 8 19 19 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 13 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 10 12 10 12 5 14 5 14 6 18 6 18 4 16 4 16 112.2592 -113.5028 -12.9781 121.2599 -117.8326 104.8994 116.078 -21.1901 4.2549 136.9673 129.5247 -97.7629 -96.6831 111.468 126.4844 -25.3646 88.2852 -127.9539 -47.4504 96.3105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 216 A 210 A 320 216 270.2498309460 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 5.04D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 28 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00090 0.00122 0.00155 0.00230 0.00238 0.00271 0.00450 0.00535 0.00608 0.00927 0.01238 0.01517 0.01763 0.01819 0.02150 0.02219 0.02650 0.03122 0.03331 0.03809 0.04919 0.06251 0.06651 0.07630 0.11485 0.11650 0.12843 0.13553 0.13678 0.14132 0.14438 0.15827 0.15861 0.16055 0.16096 0.16162 0.17086 0.39438 0.41284 0.46502 0.50031 0.50280 0.55336 0.55385 0.55407 0.55522 0.55559 0.55568 0.55654 0.56054 -1.82459812e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.88601 1.94580 1.94963 3.05431 2.79319 1.82038 1.85968 3.23986 1.82013 1.81793 1.86141 2.78351 1.82129 1.82062 3.22400 1.81835 1.82063 1.81989 1.98172 1.97578 1.99607 1.88649 2.16767 2.13714 2.14909 2.21587 1.87067 2.20219 2.12114 1.89006 2.20513 1.86024 2.16594 2.18884 1.86428 2.22861 3.15044 3.12236 3.13620 3.16095 3.11989 3.20200 3.20466 3.17315 3.12755 3.19934 1.76304 -1.86423 -0.55842 2.09750 -1.89909 1.60536 2.04342 -0.73532 -0.67476 2.04424 1.64714 -1.91704 -1.60480 1.47059 1.95546 -1.25234 1.52601 -1.99200 -1.23894 1.52623 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -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 0.00003 -0.00002 0.00001 -0.00025 -0.00005 -0.00001 -0.00002 0.00013 -0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00001 -0.00010 -0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00004 -0.00007 -0.00024 0.00013 0.00004 -0.00001 0.00000 0.00022 0.00030 -0.00010 -0.00003 -0.00002 -0.00001 0.00005 -0.00001 -0.00000 0.00013 0.00006 -0.00013 0.00009 -0.00004 -0.00022 -0.00002 0.00008 -0.00009 -0.00004 0.00076 0.00027 0.00079 0.00030 0.00006 0.00003 0.00009 0.00006 -0.00032 0.00088 -0.00029 0.00090 -0.00013 0.00087 0.00028 0.00128 0.00100 0.00085 -0.00019 -0.00033 0.00001 0.00000 0.00002 -0.00004 0.00003 0.00001 0.00002 -0.00007 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00008 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00009 0.00004 -0.00004 -0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00012 0.00003 0.00005 0.00004 0.00000 -0.00004 -0.00016 0.00005 0.00004 -0.00001 -0.00001 0.00023 -0.00009 -0.00015 0.00029 -0.00006 -0.00008 -0.00013 -0.00002 -0.00006 0.00003 0.00015 0.00001 0.00013 0.00007 -0.00003 0.00001 -0.00009 0.00029 0.00035 0.00045 0.00051 0.00007 -0.00009 0.00021 0.00005 0.00005 -0.00002 0.00004 -0.00030 -0.00002 0.00001 0.00000 0.00006 0.00001 0.00001 0.00002 -0.00008 0.00001 0.00001 -0.00018 0.00001 0.00001 0.00001 -0.00006 -0.00001 0.00005 -0.00004 -0.00034 0.00018 0.00000 -0.00004 0.00001 0.00021 0.00026 -0.00008 -0.00014 0.00001 0.00004 0.00009 -0.00000 -0.00004 -0.00003 0.00011 -0.00009 0.00008 -0.00005 0.00000 -0.00011 -0.00007 0.00020 -0.00009 0.00068 0.00015 0.00077 0.00024 0.00009 0.00018 0.00010 0.00018 -0.00025 0.00085 -0.00028 0.00082 0.00015 0.00122 0.00073 0.00180 0.00107 0.00076 0.00002 -0.00028 1.88605 1.94578 1.94966 3.05401 2.79318 1.82038 1.85968 3.23992 1.82014 1.81794 1.86144 2.78344 1.82130 1.82063 3.22382 1.81836 1.82064 1.81990 1.98166 1.97577 1.99612 1.88645 2.16733 2.13731 2.14910 2.21583 1.87069 2.20239 2.12140 1.88998 2.20498 1.86025 2.16599 2.18893 1.86428 2.22857 3.15041 3.12247 3.13612 3.16102 3.11984 3.20201 3.20455 3.17308 3.12775 3.19925 1.76372 -1.86408 -0.55765 2.09774 -1.89900 1.60553 2.04352 -0.73514 -0.67502 2.04509 1.64685 -1.91622 -1.60464 1.47181 1.95619 -1.25054 1.52708 -1.99124 -1.23892 1.52595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.001713 0.000509 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.317210e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 5 6 7 7 7 9 9 11 13 15 17 2 3 19 9 13 15 13 15 17 8 11 19 10 12 17 14 16 18 0.998 1.0297 1.0317 1.6163 1.4781 0.9633 0.9841 1.7145 0.9632 0.962 0.985 1.473 0.9638 0.9634 1.7061 0.9622 0.9634 0.963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 2 2 10 3 3 5 4 4 5 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 5 16 16 11 18 18 113.5441 113.2036 114.3666 108.088 124.1983 122.449 123.1339 126.9602 107.1817 126.1759 121.5324 108.2924 126.3445 106.5839 124.0995 125.4111 106.8152 127.6902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 13 7 1 1 1 13 7 2 3 5 11 19 2 3 5 11 9 13 15 17 7 9 13 15 17 4 8 9 14 12 4 8 9 14 -1 -1 -1 -1 -1 -2 -2 -2 -2 180.5071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8982 179.6912 181.1088 178.7564 183.4612 183.6137 181.8081 179.1953 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 19 19 2 2 19 19 8 8 19 19 3 3 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 15 15 15 8 11 8 11 10 12 10 12 5 14 5 14 6 18 6 18 4 16 4 101.0146 -106.8122 -31.9951 120.1781 -108.8099 91.9801 117.0793 -42.1308 -38.6612 117.1265 94.3739 -109.8384 -91.948 84.2588 112.0395 -71.7537 87.4341 -114.1334 -70.9862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0112806764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.5142,.0597,-.3941;-1.2896,.1714,.2312;-.0493,-.86,-.2651;-.8244,-4.6648,1.3786;.3432,-2.7943,.5175;1.4036,4.6844,-1.9353;1.0353,1.9776,-.1495;1.9024,1.8105,.2281;-2.5266,.3085,1.2172;-3.4097,.4128,.8537;1.1626,2.619,-.8882;-2.4823,.8651,1.9988;.671,-2.1082,-.1098;.915,-2.5592,-.9216;-.195,-3.9723,1.5915;.4021,-4.341,2.246;1.5182,3.7424,-2.0785;1.4492,3.5982,-3.0245;.1541,.8544,-.3072; 0.000000 1.002318 0.000000 1.038567 1.687718 0.000000 5.055612 4.992175 4.216457 0.000000 3.116300 3.397561 2.123185 2.367144 0.000000 5.238444 5.684523 5.970053 10.166279 7.941787 0.000000 2.477751 2.968556 3.040112 7.065075 4.867805 3.263640 0.000000 3.048330 3.588213 3.344314 7.119597 4.870273 3.631551 0.960383 0.000000 2.589970 1.587858 3.114433 5.259044 4.284047 6.673301 4.164246 4.780220 0.000000 3.172655 2.222796 3.763515 5.722015 4.948025 7.013763 4.817996 5.528415 0.960623 0.000000 3.099342 3.640986 3.736440 7.882919 5.652591 2.328149 0.986546 1.564313 4.835401 5.367241 0.000000 3.201306 2.242443 3.744487 5.806339 4.854856 6.720451 4.269254 4.822347 0.960627 1.541415 4.969531 0.000000 2.486959 3.025975 1.449399 3.314796 0.985792 7.071641 4.102214 4.121498 4.222092 4.892422 4.816013 4.819797 0.000000 3.029778 3.693981 2.061110 3.570723 1.566313 7.330509 4.603679 4.625098 4.964204 5.539675 5.184284 5.638915 0.960226 0.000000 4.505692 4.496550 3.626887 0.959630 1.682493 9.483278 6.320337 6.300741 4.888988 5.487071 7.172012 5.366457 2.668228 3.089453 0.000000 5.213038 5.223358 4.315853 1.536698 2.320233 9.997227 6.787106 6.645632 5.590582 6.250415 7.670975 5.956978 3.256961 3.670380 0.959650 0.000000 4.531001 5.096053 5.189196 9.387195 7.130783 0.959718 2.658665 3.033124 6.246047 6.630824 1.674858 6.395860 6.230744 6.435232 8.713215 9.235149 0.000000 4.826549 5.462930 5.453108 9.635062 7.391481 1.538933 3.326203 3.739097 6.679924 6.985457 2.367490 6.939806 6.454779 6.528538 9.017998 9.586798 0.959468 0.000000 1.041960 1.685356 1.726997 5.853282 3.745552 4.345205 1.436349 2.063335 3.131750 3.774020 2.113884 3.502651 3.013809 3.550976 5.198483 5.794223 3.652193 4.073053 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0941,.3193,-.5615;-.2145,1.2483,-.3459;-.6768,-.3703,-.468;-4.8893,-.5034,-.3414;-2.6216,-1.1364,-.0955;5.2623,-.2029,.1156;2.0752,-.2407,.8173;1.9781,-.9189,1.4903;-.7395,2.7114,-.0219;-.7078,3.3856,-.7054;2.9579,-.3764,.3981;-.5225,3.1473,.8062;-1.6955,-1.3904,-.3179;-1.7414,-2.0479,-1.0162;-4.2051,-.7225,.2947;-4.6481,-1.1437,1.0345;4.4947,-.6928,-.1876;4.7048,-1.0156,-1.0664;.9263,.0596,.0091; 2.2350383 0.5760608 0.4812136 -19.30534 -19.29605 -19.27869 -19.27672 -19.27569 -19.27532 -1.21486 -1.18566 -1.17565 -1.17215 -1.16127 -1.15657 -0.72575 -0.72341 -0.70633 -0.69328 -0.69187 -0.68883 -0.68792 -0.59847 -0.56831 -0.56387 -0.53896 -0.52394 -0.51009 -0.48973 -0.47745 -0.47426 -0.47022 -0.46963 -0.12718 -0.10823 -0.10623 -0.07839 -0.06504 -0.03367 -0.02300 -0.02220 -0.02016 -0.01735 -0.00633 -0.00350 0.02091 0.02513 0.03352 0.03915 0.04329 0.05344 0.06193 0.06758 0.07828 0.08856 0.09449 0.09691 0.11554 0.12383 0.12857 0.13669 0.14295 0.15764 0.16480 0.18352 0.19634 0.19944 0.20495 0.21642 0.25444 0.34286 0.35442 0.36446 0.36675 0.37107 0.37837 0.37978 0.38261 0.41879 0.44851 0.47299 0.49591 0.50954 0.74272 0.77879 0.77933 0.79034 0.79688 0.80792 0.81786 0.83589 0.84252 0.86757 0.87149 0.87641 0.88029 0.89480 0.91459 0.92252 0.93651 0.97070 1.05800 1.07844 1.11027 1.11611 1.11815 1.13325 1.15533 1.15815 1.17026 1.19132 1.21256 1.23607 1.26128 1.26341 1.28143 1.30399 1.30590 1.32610 1.39727 1.42221 1.43455 1.47047 1.47669 1.50656 1.53212 1.56074 1.57375 1.58816 1.62914 1.78524 1.80634 1.83016 1.84123 1.84440 1.88684 1.90764 1.92860 1.95070 1.95573 1.96537 2.08286 2.10335 2.17368 2.18204 2.19800 2.24160 2.24758 2.26342 2.32768 2.35505 2.41835 2.42786 2.43426 2.55643 2.57288 2.59573 2.62372 2.65406 2.96871 2.97326 2.97823 2.98105 2.99105 3.00538 3.00726 3.01724 3.08379 3.09967 3.11941 3.14188 3.15028 3.16517 3.16603 3.17811 3.19181 3.51507 3.52942 3.54242 3.54634 3.56797 3.59786 3.70201 3.71777 3.72016 3.72616 3.73802 3.76422 3.76943 4.78266 4.79648 4.81382 4.81638 4.82164 4.90071 5.15307 5.17118 5.21554 5.22835 5.29420 5.46594 5.48337 5.48731 5.53728 5.54158 5.68826 5.76860 49.69130 49.70726 49.71584 49.74922 49.76747 49.78160 1-A. -0.4284 0.8179 -0.6664 1.1387 31.5354 -15.3105 -30.7930 3.4622 -2.2437 1.3033 36.3915 -10.4545 -25.9370 3.4622 -2.2437 1.3033 15.5265 61.7851 3.4941 -18.1682 -53.5041 -16.2755 -0.7817 -4.5565 -6.5384 7.7376 155.8982 -190.4555 -76.7861 137.1863 -141.3331 -14.3817 8.2335 -11.8291 -0.8174 -355.9139 -229.2142 -49.2502 5.1409 -0.3553 -6.2196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6314,.0956,-.3943;-1.4349,.2627,.1737;-.3039,-.8802,-.3667;-.325,-4.5264,2.0362;.2567,-2.8855,.3647;1.3798,4.6729,-1.8724;1.1226,1.8577,-.0985;1.917,1.7691,.4367;-2.7917,.5064,1.0175;-3.6455,.6772,.6043;1.2951,2.5355,-.7921;-2.8597,.7852,1.9372;.2121,-2.265,-.3978;.216,-2.7825,-1.209;.3639,-3.9333,1.7175;1.1936,-4.2494,2.0915;1.58,3.7358,-1.9705;2.0082,3.6306,-2.8266;.1126,.7981,-.2627; 0.000000 0.998032 0.000000 1.029675 1.696260 0.000000 5.231054 5.257012 4.366786 0.000000 3.201849 3.578998 2.206900 2.413475 0.000000 5.213579 5.617727 5.994922 10.139539 7.962112 0.000000 2.503766 3.026337 3.098843 6.885402 4.843768 3.337406 0.000000 3.160006 3.684270 3.549200 6.871551 4.942384 3.748674 0.962005 0.000000 2.613171 1.616271 3.166650 5.696641 4.606982 6.566000 4.288692 4.909567 0.000000 3.228044 2.290007 3.812446 6.336740 5.289446 6.881344 4.962049 5.671161 0.963787 0.000000 3.134119 3.681185 3.795370 7.777797 5.639470 2.396390 0.985018 1.576111 4.908512 5.460070 0.000000 3.297957 2.326597 3.822754 5.886268 5.065507 6.899282 4.599201 5.102611 0.963431 1.551023 5.270153 0.000000 2.506744 3.070540 1.478094 3.365556 0.984100 7.188281 4.232546 4.458301 4.325103 4.954012 4.936843 4.918530 0.000000 3.108853 3.729605 2.144362 3.723621 1.577581 7.574728 4.856525 5.130146 4.981956 5.492596 5.442308 5.664499 0.962231 0.000000 4.656381 4.819226 3.756429 0.963301 1.714461 9.380036 6.116234 6.047264 5.491680 6.210589 7.000703 5.718751 2.698286 3.148126 0.000000 5.328083 5.562888 4.431282 1.544651 2.391582 9.764923 6.488234 6.283599 6.297135 7.064039 7.372905 6.465352 3.331312 3.741758 0.963438 0.000000 4.541623 5.074449 5.237328 9.378031 7.144699 0.963171 2.690936 3.126705 6.202344 6.579559 1.706069 6.609612 6.352491 6.702894 8.596250 8.967322 0.000000 5.037894 5.674496 5.634269 9.778939 7.464048 1.546552 3.371991 3.758032 6.897619 7.242819 2.418095 7.381515 6.624401 6.852451 8.975794 9.324448 0.963044 0.000000 1.031699 1.694654 1.732396 5.816135 3.739500 4.382969 1.472972 2.165175 3.187302 3.858702 2.167226 3.697867 3.067692 3.704969 5.135245 5.673496 3.701335 4.264955 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.113,.4841,-.5297;-.0901,1.4232,-.2598;-.7269,-.097,-.6606;-4.9263,-.506,.4648;-2.7164,-1.0058,-.3667;5.2073,-.4051,.1327;1.9486,-.5221,.8439;1.8255,-1.1315,1.578;-.4267,2.9666,.0824;-.2835,3.6877,-.5408;2.8498,-.6673,.4737;-.515,3.36,.9574;-1.8839,-.9876,-.891;-2.0648,-1.3634,-1.7582;-4.1396,-1.048,.5884;-4.4061,-1.8006,1.1276;4.4239,-.892,-.1446;4.7161,-1.547,-.7874;.8484,.0457,.0459; 1.8241242 0.5803505 0.4772012 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 6.48D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 -1.68561253e-01 3.21786537e-01 -2.62178131e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000432634 -0.000011080 0.000450114 0.001053422 -0.000232728 -0.001018434 -0.000859446 0.001712194 -0.000226064 -0.003178197 -0.002586951 -0.000660463 0.000007642 -0.001058384 0.000715780 -0.000071461 0.004099148 0.000642012 -0.000426524 0.000397431 -0.000250337 0.002821152 0.000139758 0.001828124 0.001715467 -0.000848077 -0.001267496 -0.003872454 -0.000122894 -0.001102673 0.000437429 0.000844139 -0.000418715 0.000016785 0.001548912 0.003547470 -0.000170860 0.000639417 0.000305910 0.001696724 -0.001735754 -0.002415239 0.000448038 0.003061074 -0.001593533 0.002531182 -0.001404909 0.003366307 -0.000393346 -0.002304364 0.002255203 0.000266751 -0.000675616 -0.004031686 -0.001589670 -0.001461316 -0.000126279 0.004099148 0.001715601 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209366860841 -459.209367366366 -0.000000505525 -459.209367363144 0.000000003222 -459.209367374934 -0.000000011790 -459.209367375135 -0.000000000201 -459.209367375148 -0.000000000013 -459.209367375 6 4.577451875614e+02 -1.609320369139e+03 4.261789102317e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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) PT3835.300S Tue Jul 18 19:13:03 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.706144 0.493451 0.514159 0.307796 0.477901 0.307461 -0.711827 0.299141 -0.597884 0.312201 0.479082 0.310670 -0.715733 0.304216 -0.606193 0.305819 -0.609622 0.309512 0.525991 1.00000 -19.31348 -19.29326 -19.27537 -19.27181 -19.27176 -19.27119 -1.21876 -1.18069 -1.16863 -1.16558 -1.15537 -1.15201 -0.73269 -0.73048 -0.70296 -0.68944 -0.68833 -0.68458 -0.68174 -0.59275 -0.56296 -0.56048 -0.53565 -0.52196 -0.51489 -0.48520 -0.47015 -0.46967 -0.46666 -0.46328 -0.12485 -0.10627 -0.10434 -0.07637 -0.06516 -0.03172 -0.02401 -0.01934 -0.01705 -0.01622 -0.00497 -0.00173 0.02068 0.02356 0.03026 0.03831 0.04623 0.05416 0.06237 0.07004 0.07999 0.08754 0.09193 0.09955 0.10596 0.10968 0.12514 0.13253 0.15261 0.15536 0.15969 0.17647 0.18579 0.19229 0.19870 0.20573 0.23690 0.35147 0.35878 0.36231 0.36700 0.37670 0.37906 0.38131 0.38199 0.43090 0.45937 0.46548 0.49108 0.50280 0.74287 0.77491 0.78473 0.79026 0.80138 0.82152 0.83325 0.83971 0.85007 0.86638 0.86911 0.87137 0.88618 0.89302 0.91569 0.92469 0.93218 0.96017 1.10033 1.10224 1.10571 1.11762 1.12073 1.14653 1.15244 1.15475 1.19409 1.19652 1.22633 1.24082 1.26342 1.26379 1.30109 1.32794 1.33175 1.36124 1.39078 1.39860 1.40085 1.46504 1.48013 1.49235 1.52937 1.55940 1.58080 1.59049 1.60454 1.80724 1.82541 1.83246 1.83928 1.84481 1.86638 1.89859 1.91257 1.93748 1.95247 1.96165 2.13788 2.14803 2.20629 2.21940 2.23034 2.23526 2.24791 2.26315 2.32309 2.33682 2.41785 2.42446 2.42616 2.54822 2.56886 2.58798 2.62128 2.63424 2.93253 2.93657 2.94893 2.97665 2.98315 2.99197 3.00047 3.00132 3.01244 3.02117 3.11876 3.13258 3.15292 3.17053 3.17172 3.18442 3.19452 3.53091 3.54465 3.55237 3.57768 3.57913 3.59479 3.70010 3.71484 3.71969 3.72950 3.73635 3.74376 3.75426 4.77962 4.79507 4.79907 4.80627 4.82301 4.86521 5.16223 5.17613 5.21318 5.22170 5.26812 5.46459 5.47596 5.48257 5.53710 5.54253 5.67121 5.74704 49.68606 49.70945 49.71661 49.74398 49.76840 49.78276 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.717601 0.513730 0.544441 0.309945 0.484281 0.309693 -0.739013 0.309135 -0.623411 0.317603 0.487127 0.317808 -0.743969 0.311239 -0.617720 0.308120 -0.623386 0.312225 0.539753 1.00000 -2.30565052e-01 2.61303526e-01 2.41931565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5860 0.6642 0.6149 1.0783 30.3437 -10.2756 -29.7800 -0.5032 -3.3725 0.9707 33.5810 -7.0383 -26.5427 -0.5032 -3.3725 0.9707 25.6363 72.4722 -0.5162 -11.2380 -76.6214 9.8532 -7.5328 -7.9249 4.2115 9.5702 145.5649 -173.0612 -101.0557 10.8191 -194.6864 -12.5771 1.6083 14.5852 8.5823 -269.9110 -262.5468 -55.2551 -0.9543 -38.5797 7.3746 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -459.2093674 5.59E-9 6.732E-6 -6.6367729,17.5156603,-10.8788874,3.0336533,-7.3940695,-15.1176784 C01 [X(H13O6)] -0.1975153 -0.0662266 0.369557 0.000011336 -0.000008710 -0.000005282 -0.000012829 0.000001844 0.000009508 -0.000002798 0.000004246 0.000001357 -0.000005018 0.000000054 -0.000003710 -0.000000624 -0.000012751 0.000000340 0.000002914 0.000003648 -0.000005715 -0.000011692 0.000004870 -0.000006576 0.000001403 -0.000007617 0.000002287 0.000011423 -0.000003433 -0.000008408 -0.000002533 0.000000878 0.000001031 0.000008157 0.000009979 -0.000008895 -0.000000616 0.000001343 0.000001703 -0.000006379 0.000019369 -0.000001578 0.000001991 -0.000010330 0.000002579 0.000005389 0.000003194 0.000000691 0.000001779 -0.000000133 0.000000866 -0.000004979 -0.000011317 0.000016009 0.000000164 0.000002562 -0.000003213 0.000002913 0.000002304 0.000007006 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6314,.0956,-.3943;-1.4349,.2627,.1737;-.3039,-.8802,-.3667;-.325,-4.5264,2.0362;.2567,-2.8855,.3647;1.3798,4.6729,-1.8724;1.1226,1.8577,-.0985;1.917,1.7691,.4367;-2.7917,.5064,1.0175;-3.6455,.6772,.6043;1.2951,2.5355,-.7921;-2.8597,.7852,1.9372;.2121,-2.265,-.3978;.216,-2.7825,-1.209;.3639,-3.9333,1.7175;1.1936,-4.2494,2.0915;1.58,3.7358,-1.9705;2.0082,3.6306,-2.8266;.1126,.7981,-.2627; Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization basicity/ CONF78 gas EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6314,.0956,-.3943;-1.4349,.2627,.1737;-.3039,-.8802,-.3667;-.325,-4.5264,2.0362;.2567,-2.8855,.3647;1.3798,4.6729,-1.8724;1.1226,1.8577,-.0985;1.917,1.7691,.4367;-2.7917,.5064,1.0175;-3.6455,.6772,.6043;1.2951,2.5355,-.7921;-2.8597,.7852,1.9372;.2121,-2.265,-.3978;.216,-2.7825,-1.209;.3639,-3.9333,1.7175;1.1936,-4.2494,2.0915;1.58,3.7358,-1.9705;2.0082,3.6306,-2.8266;.1126,.7981,-.2627; Optimization basicity/ CONF78 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/gas/CONF78/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 5 6 7 7 7 9 9 11 13 15 17 2 3 19 9 13 15 13 15 17 8 11 19 10 12 17 14 16 18 0.998 1.0297 1.0317 1.6163 1.4781 0.9633 0.9841 1.7145 0.9632 0.962 0.985 1.473 0.9638 0.9634 1.7061 0.9622 0.9634 0.963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 2 2 10 3 3 5 4 4 5 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 5 16 16 11 18 18 113.5441 113.2036 114.3666 108.088 124.1983 122.449 123.1339 126.9602 107.1817 126.1759 121.5324 108.2924 126.3445 106.5839 124.0995 125.4111 106.8152 127.6902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 13 7 1 1 1 13 7 1 2 3 5 11 19 2 3 5 11 19 9 13 15 17 7 9 13 15 17 7 4 8 9 14 12 4 8 9 14 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.5071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8982 179.6912 181.1088 178.7564 183.4612 183.6137 181.8081 179.1953 183.3086 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 8 8 19 19 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 13 7 7 7 7 9 9 9 9 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 10 12 10 12 5 14 5 14 6 18 6 18 4 16 4 16 101.0146 -106.8122 -31.9951 120.1781 -108.8099 91.9801 117.0793 -42.1308 -38.6612 117.1265 94.3739 -109.8384 -91.948 84.2588 112.0395 -71.7537 87.4341 -114.1334 -70.9862 87.4463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00034 0.00042 0.00055 0.00068 0.00107 0.00114 0.00168 0.00191 0.00198 0.00517 0.00892 0.01175 0.01361 0.01515 0.01635 0.01697 0.01900 0.02056 0.02069 0.02107 0.02158 0.02374 0.02446 0.02618 0.02746 0.02949 0.03075 0.03177 0.03720 0.04443 0.07409 0.07897 0.09272 0.09332 0.10261 0.10301 0.10364 0.35338 0.36251 0.42754 0.46337 0.46615 0.53377 0.53416 0.53519 0.53836 0.53916 0.54023 0.54045 0.54131 Angle between quadratic step and forces= 75.97 degrees. 1 2 3 0.00129794 0.00000143 0.00000000 0.00000135 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.88601 1.94580 1.94963 3.05431 2.79319 1.82038 1.85968 3.23986 1.82013 1.81793 1.86141 2.78351 1.82129 1.82062 3.22400 1.81835 1.82063 1.81989 1.98172 1.97578 1.99607 1.88649 2.16767 2.13714 2.14909 2.21587 1.87067 2.20219 2.12114 1.89006 2.20513 1.86024 2.16594 2.18884 1.86428 2.22861 3.15044 3.12236 3.13620 3.16095 3.11989 3.20200 3.20466 3.17315 3.12755 3.19934 1.76304 -1.86423 -0.55842 2.09750 -1.89909 1.60536 2.04342 -0.73532 -0.67476 2.04424 1.64714 -1.91704 -1.60480 1.47059 1.95546 -1.25234 1.52601 -1.99200 -1.23894 1.52623 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00009 0.00007 -0.00044 0.00021 0.00001 0.00002 -0.00011 0.00001 0.00002 0.00005 -0.00015 0.00000 0.00001 -0.00048 0.00000 0.00000 0.00001 -0.00008 -0.00001 0.00006 -0.00005 -0.00079 0.00020 0.00009 -0.00014 -0.00000 0.00026 0.00031 -0.00009 -0.00054 0.00002 0.00034 0.00020 -0.00004 -0.00012 -0.00001 0.00010 -0.00019 0.00006 -0.00011 -0.00010 -0.00010 -0.00015 0.00011 -0.00021 0.00232 0.00067 0.00249 0.00084 0.00053 0.00075 0.00058 0.00079 -0.00116 0.00023 -0.00119 0.00020 0.00063 0.00148 0.00226 0.00311 0.00134 0.00076 0.00012 -0.00045 0.00007 -0.00009 0.00007 -0.00044 0.00021 0.00001 0.00002 -0.00011 0.00001 0.00002 0.00005 -0.00015 0.00000 0.00001 -0.00048 0.00000 0.00000 0.00001 -0.00008 -0.00001 0.00006 -0.00005 -0.00079 0.00020 0.00009 -0.00014 -0.00000 0.00026 0.00031 -0.00009 -0.00054 0.00002 0.00034 0.00020 -0.00004 -0.00012 -0.00001 0.00010 -0.00019 0.00006 -0.00011 -0.00010 -0.00010 -0.00015 0.00011 -0.00021 0.00232 0.00067 0.00249 0.00084 0.00053 0.00075 0.00058 0.00079 -0.00116 0.00023 -0.00119 0.00020 0.00063 0.00148 0.00226 0.00311 0.00134 0.00076 0.00012 -0.00045 1.88607 1.94571 1.94970 3.05387 2.79340 1.82038 1.85970 3.23975 1.82014 1.81794 1.86147 2.78336 1.82130 1.82063 3.22352 1.81836 1.82064 1.81990 1.98164 1.97576 1.99614 1.88644 2.16688 2.13734 2.14918 2.21573 1.87067 2.20244 2.12145 1.88997 2.20459 1.86026 2.16629 2.18904 1.86423 2.22849 3.15043 3.12246 3.13602 3.16101 3.11978 3.20190 3.20456 3.17300 3.12766 3.19912 1.76536 -1.86355 -0.55593 2.09834 -1.89856 1.60610 2.04399 -0.73453 -0.67592 2.04448 1.64595 -1.91684 -1.60416 1.47207 1.95772 -1.24923 1.52735 -1.99125 -1.23882 1.52577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.004174 0.001298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.452800e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 266.1977776395 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0108736692 0.000000 0.998032 0.000000 1.029675 1.696260 0.000000 5.231054 5.257012 4.366786 0.000000 3.201849 3.578998 2.206900 2.413475 0.000000 5.213579 5.617727 5.994922 10.139539 7.962112 0.000000 2.503766 3.026337 3.098843 6.885402 4.843768 3.337406 0.000000 3.160006 3.684270 3.549200 6.871551 4.942384 3.748674 0.962005 0.000000 2.613171 1.616271 3.166650 5.696641 4.606982 6.566000 4.288692 4.909567 0.000000 3.228044 2.290007 3.812446 6.336740 5.289446 6.881344 4.962049 5.671161 0.963787 0.000000 3.134119 3.681185 3.795370 7.777797 5.639470 2.396390 0.985018 1.576111 4.908512 5.460070 0.000000 3.297957 2.326597 3.822754 5.886268 5.065507 6.899282 4.599201 5.102611 0.963431 1.551023 5.270153 0.000000 2.506744 3.070540 1.478094 3.365556 0.984100 7.188281 4.232546 4.458301 4.325103 4.954012 4.936843 4.918530 0.000000 3.108853 3.729605 2.144362 3.723621 1.577581 7.574728 4.856525 5.130146 4.981956 5.492596 5.442308 5.664499 0.962231 0.000000 4.656381 4.819226 3.756429 0.963301 1.714461 9.380036 6.116234 6.047264 5.491680 6.210589 7.000703 5.718751 2.698286 3.148126 0.000000 5.328083 5.562888 4.431282 1.544651 2.391582 9.764923 6.488234 6.283599 6.297135 7.064039 7.372905 6.465352 3.331312 3.741758 0.963438 0.000000 4.541623 5.074449 5.237328 9.378031 7.144699 0.963171 2.690936 3.126705 6.202344 6.579559 1.706069 6.609612 6.352491 6.702894 8.596250 8.967322 0.000000 5.037894 5.674496 5.634269 9.778939 7.464048 1.546552 3.371991 3.758032 6.897619 7.242819 2.418095 7.381515 6.624401 6.852451 8.975794 9.324448 0.963044 0.000000 1.031699 1.694654 1.732396 5.816135 3.739500 4.382969 1.472972 2.165175 3.187302 3.858702 2.167226 3.697867 3.067692 3.704969 5.135245 5.673496 3.701335 4.264955 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.113,.4841,-.5297;-.0901,1.4232,-.2598;-.7269,-.097,-.6606;-4.9263,-.506,.4648;-2.7164,-1.0058,-.3667;5.2073,-.4051,.1327;1.9486,-.5221,.8439;1.8255,-1.1315,1.578;-.4267,2.9666,.0824;-.2835,3.6877,-.5408;2.8498,-.6673,.4737;-.515,3.36,.9574;-1.8839,-.9876,-.891;-2.0648,-1.3634,-1.7582;-4.1396,-1.048,.5884;-4.4061,-1.8006,1.1276;4.4239,-.892,-.1446;4.7161,-1.547,-.7874;.8484,.0457,.0459; 1.8241242 0.5803505 0.4772012 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 6.48D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209367375155 -459.209367375 1 4.577451875267e+02 -1.609320389761e+03 4.261789308892e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5810 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805398. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.22D+01 1.45D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.42D-01 1.76D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 6.32D-03 1.04D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.92D-05 6.38D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.00D-08 2.60D-05. 27 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.39D-11 4.86D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.18D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 315 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.898 -0.323 47.720 -1.018 0.420 43.393 57.267 -0.094 54.265 -1.388 0.221 52.519 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1028.900S Tue Jul 18 19:15:13 2023 -19.31348 -19.29326 -19.27537 -19.27181 -19.27176 -19.27119 -1.21876 -1.18069 -1.16863 -1.16558 -1.15537 -1.15201 -0.73269 -0.73048 -0.70296 -0.68944 -0.68833 -0.68458 -0.68174 -0.59275 -0.56296 -0.56048 -0.53565 -0.52196 -0.51489 -0.48520 -0.47015 -0.46967 -0.46666 -0.46328 -0.12485 -0.10627 -0.10434 -0.07637 -0.06516 -0.03172 -0.02401 -0.01934 -0.01705 -0.01622 -0.00497 -0.00173 0.02068 0.02356 0.03026 0.03831 0.04623 0.05416 0.06237 0.07004 0.07999 0.08754 0.09193 0.09955 0.10596 0.10968 0.12514 0.13253 0.15261 0.15536 0.15969 0.17647 0.18579 0.19229 0.19870 0.20573 0.23690 0.35147 0.35878 0.36231 0.36700 0.37670 0.37906 0.38131 0.38199 0.43090 0.45937 0.46548 0.49108 0.50280 0.74287 0.77491 0.78473 0.79026 0.80138 0.82152 0.83325 0.83971 0.85007 0.86638 0.86911 0.87137 0.88618 0.89302 0.91569 0.92469 0.93218 0.96017 1.10033 1.10224 1.10571 1.11762 1.12073 1.14653 1.15244 1.15475 1.19409 1.19652 1.22633 1.24082 1.26342 1.26379 1.30109 1.32794 1.33175 1.36124 1.39078 1.39860 1.40085 1.46504 1.48013 1.49235 1.52937 1.55940 1.58080 1.59049 1.60454 1.80724 1.82541 1.83246 1.83928 1.84481 1.86638 1.89859 1.91257 1.93748 1.95247 1.96165 2.13788 2.14803 2.20629 2.21940 2.23034 2.23526 2.24791 2.26315 2.32309 2.33682 2.41785 2.42446 2.42616 2.54822 2.56886 2.58798 2.62128 2.63424 2.93253 2.93657 2.94893 2.97665 2.98315 2.99197 3.00047 3.00132 3.01244 3.02117 3.11876 3.13258 3.15292 3.17053 3.17172 3.18442 3.19452 3.53091 3.54465 3.55237 3.57768 3.57913 3.59479 3.70010 3.71484 3.71969 3.72950 3.73635 3.74376 3.75426 4.77962 4.79507 4.79907 4.80627 4.82301 4.86521 5.16223 5.17613 5.21318 5.22170 5.26812 5.46459 5.47596 5.48257 5.53710 5.54253 5.67121 5.74704 49.68606 49.70945 49.71661 49.74398 49.76840 49.78276 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.717601 0.513730 0.544441 0.309945 0.484281 0.309693 -0.739014 0.309135 -0.623411 0.317603 0.487127 0.317808 -0.743969 0.311239 -0.617720 0.308120 -0.623386 0.312225 0.539753 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880323 0.057249 0.012000 0.051552 0.000345 -0.001469 1.00000 -2.30564967e-01 2.61303455e-01 2.41931746e-01 5.48984794e+01 -3.23327550e-01 4.77203756e+01 -1.01810095e+00 4.20022740e-01 4.33927378e+01 -2.8503 -0.5365 -0.0009 -0.0008 0.0005 0.9088 12.5869 18.3247 30.8202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5863 18.3218 30.8200 45.8057 61.5207 67.4059 84.6218 100.6745 103.9468 120.4810 183.5821 211.1513 215.2982 223.9565 231.6788 235.1517 242.2630 279.7890 289.4234 291.3236 348.5540 380.7178 398.1041 517.7661 538.3979 754.9575 825.3908 834.2866 937.9716 1083.4089 1239.5126 1627.1098 1634.7092 1636.1738 1646.9989 1655.4095 1702.5425 1716.5689 2562.9079 2711.0976 3202.4925 3436.9865 3451.0110 3811.0804 3812.6803 3815.8796 3878.4472 3881.3044 3906.1379 3908.3287 3912.6006 4.4869 4.0339 5.4482 5.7934 4.2839 3.3359 1.4631 1.2300 1.8389 1.1023 1.1560 1.3880 1.5711 1.7472 2.1557 1.4084 1.2888 4.2675 1.0839 1.1012 1.1688 5.2250 4.1615 1.0494 1.1022 1.0231 1.0502 1.0497 1.0443 1.0392 1.0713 1.0841 1.0886 1.0888 1.0817 1.0804 1.0450 1.0476 1.1339 1.0623 1.0641 1.0636 1.0636 1.0442 1.0444 1.0443 1.0681 1.0678 1.0842 1.0837 1.0839 0.0004 0.0008 0.0030 0.0072 0.0096 0.0089 0.0062 0.0073 0.0117 0.0094 0.0230 0.0365 0.0429 0.0516 0.0682 0.0459 0.0446 0.1968 0.0535 0.0551 0.0837 0.4462 0.3886 0.1658 0.1882 0.3436 0.4215 0.4305 0.5413 0.7187 0.9698 1.6910 1.7139 1.7174 1.7288 1.7444 1.7847 1.8187 4.3883 4.6003 6.4302 7.4023 7.4631 8.9362 8.9453 8.9594 9.4659 9.4779 9.7466 9.7527 9.7759 0.6780 0.8059 1.2326 1.0468 0.7922 2.3214 7.5923 8.6786 21.1035 10.8023 294.6126 55.8352 34.5303 72.0959 323.7287 57.0193 233.3318 45.5854 34.2343 96.7350 24.6903 75.0687 150.3827 4.9551 81.1065 1.8037 160.0188 157.2036 113.2191 48.5360 274.1521 72.9149 102.4269 20.5756 36.9085 3.2551 15.8847 6.4257 4296.5394 1667.6288 1294.5913 1159.9605 701.1742 45.4792 34.0813 33.8544 118.2993 118.6375 149.7681 133.0423 135.0452 0.00 -0.12 0.00 -0.01 -0.12 0.02 0.00 -0.13 0.03 -0.08 0.30 -0.25 -0.04 0.00 0.03 0.06 0.22 0.06 0.05 -0.09 -0.04 0.07 -0.18 -0.11 -0.03 -0.14 0.06 -0.05 -0.12 0.08 0.07 0.01 -0.04 0.00 -0.16 0.08 0.01 -0.15 0.10 0.04 -0.24 0.13 -0.12 0.27 -0.08 -0.22 0.39 0.03 0.10 0.21 -0.03 0.16 0.30 -0.09 0.02 -0.11 -0.02 -0.02 -0.05 -0.10 0.04 -0.04 -0.08 -0.06 0.01 -0.10 0.04 -0.02 0.30 -0.07 0.04 -0.01 -0.02 0.16 0.36 -0.10 -0.17 -0.07 -0.15 -0.32 -0.20 0.16 -0.02 -0.04 0.16 -0.02 -0.03 -0.05 -0.04 0.00 0.20 -0.03 -0.03 -0.12 0.10 -0.10 -0.21 0.17 -0.11 0.04 -0.05 0.15 0.09 -0.12 0.08 0.04 0.19 0.15 0.15 0.34 0.04 -0.05 -0.10 -0.10 -0.00 -0.04 0.14 0.07 0.00 0.06 -0.03 0.00 0.17 -0.24 -0.20 -0.17 -0.09 -0.01 0.08 -0.03 0.14 -0.18 0.03 -0.01 0.10 0.09 -0.00 0.12 0.29 0.08 -0.09 0.37 0.01 -0.15 0.01 0.01 0.04 0.24 0.17 -0.13 -0.06 0.03 0.13 0.02 -0.00 0.13 -0.23 -0.18 -0.14 -0.24 -0.19 -0.16 -0.04 0.12 -0.14 -0.06 0.09 -0.12 -0.00 -0.04 0.14 0.06 -0.09 0.08 0.04 -0.08 0.03 0.07 -0.07 -0.04 0.23 0.15 0.08 0.08 -0.02 -0.14 -0.21 0.07 -0.19 -0.09 -0.05 0.29 -0.10 -0.14 0.21 0.02 -0.06 -0.04 0.14 -0.08 -0.03 -0.12 -0.05 0.21 -0.05 -0.05 -0.06 0.07 -0.04 -0.16 0.03 0.07 -0.20 0.21 0.10 0.03 0.18 0.08 -0.01 -0.26 0.13 -0.17 -0.33 0.13 -0.20 -0.03 -0.09 0.18 0.06 -0.09 0.15 0.06 -0.08 0.10 0.03 -0.04 0.08 -0.03 0.08 0.19 -0.09 0.15 -0.05 0.11 0.13 -0.18 0.15 -0.06 0.07 0.26 0.06 0.19 -0.17 -0.09 -0.11 -0.17 -0.15 -0.18 0.14 -0.04 0.03 -0.27 0.01 -0.16 -0.13 0.23 -0.10 -0.17 0.36 -0.14 -0.05 0.01 0.02 -0.06 -0.10 -0.14 0.14 -0.00 -0.03 0.16 -0.12 0.10 0.06 -0.09 0.14 -0.04 -0.11 -0.10 -0.03 -0.11 -0.09 -0.04 -0.10 -0.09 -0.01 0.06 0.10 -0.09 -0.01 -0.06 -0.01 0.18 -0.27 0.05 0.24 0.04 0.12 0.44 0.22 0.12 -0.13 0.10 0.05 -0.07 0.16 0.03 0.16 0.03 0.30 -0.22 0.16 -0.11 -0.01 -0.10 -0.16 0.01 -0.11 -0.03 0.01 0.03 -0.05 -0.01 -0.01 0.00 -0.00 0.02 -0.00 -0.26 0.27 -0.03 -0.04 -0.07 0.08 -0.00 -0.08 0.08 -0.00 -0.07 0.06 0.02 -0.02 0.04 0.12 0.14 0.02 0.06 0.07 0.05 -0.26 0.22 0.01 0.03 0.05 -0.08 -0.15 -0.11 -0.04 -0.05 0.00 -0.44 -0.07 -0.11 0.00 0.02 0.04 0.57 -0.02 0.05 0.01 0.05 0.05 -0.02 0.05 0.06 -0.04 -0.03 -0.01 -0.11 -0.08 -0.12 -0.03 -0.01 -0.01 -0.13 0.23 -0.29 0.06 0.00 -0.04 0.04 0.02 -0.03 0.04 0.02 -0.02 0.03 0.03 -0.01 0.02 0.01 0.00 0.03 0.02 0.03 -0.14 0.41 -0.37 -0.03 -0.08 -0.01 -0.02 0.07 0.11 -0.01 0.01 0.01 -0.33 -0.02 -0.09 -0.02 -0.08 0.03 0.32 0.05 0.02 0.03 0.02 0.04 0.05 -0.05 0.06 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.03 0.03 -0.01 0.12 -0.38 0.48 0.01 -0.00 -0.02 -0.12 -0.01 0.13 -0.10 0.00 0.10 -0.10 -0.04 0.07 0.21 0.32 0.27 -0.02 -0.08 -0.07 0.04 -0.02 0.03 0.01 0.01 -0.04 0.05 0.00 -0.03 0.01 0.07 -0.01 -0.27 -0.05 -0.21 0.00 0.03 -0.06 0.60 0.23 -0.02 -0.01 -0.10 -0.06 -0.04 0.10 -0.14 0.05 0.02 -0.01 -0.14 -0.09 -0.26 0.04 -0.01 0.01 0.04 0.02 -0.02 -0.07 -0.00 0.06 -0.02 -0.01 0.04 -0.02 -0.00 0.02 -0.02 -0.00 0.01 -0.21 -0.40 -0.38 -0.03 -0.01 -0.06 0.03 -0.04 0.03 0.01 -0.00 0.01 0.04 0.00 0.02 0.01 0.00 0.00 -0.30 -0.04 -0.12 0.01 0.01 -0.01 0.29 0.08 -0.00 -0.03 0.02 -0.05 0.06 -0.17 0.02 0.01 0.01 -0.00 0.31 0.25 0.48 0.01 -0.01 0.00 -0.02 0.08 -0.10 -0.02 -0.01 0.03 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.03 -0.04 -0.04 -0.00 -0.00 -0.00 0.13 -0.47 0.51 0.00 0.00 0.02 -0.04 -0.06 -0.04 -0.02 -0.00 -0.00 0.16 -0.02 0.02 0.00 -0.01 0.02 0.14 -0.01 0.02 -0.00 -0.01 -0.00 -0.02 0.05 -0.02 -0.00 -0.00 0.00 0.03 0.03 0.06 0.01 0.06 -0.08 0.12 -0.43 0.47 -0.01 0.01 -0.02 -0.05 -0.00 -0.00 -0.03 0.01 0.00 -0.08 -0.00 0.03 0.01 -0.08 -0.06 -0.01 0.07 0.08 -0.02 0.19 -0.21 -0.02 0.02 0.02 -0.06 -0.19 -0.16 -0.07 -0.04 -0.03 0.64 -0.06 0.11 -0.03 0.03 -0.01 0.46 -0.10 0.06 -0.00 0.03 0.07 -0.10 0.28 -0.02 0.06 -0.00 -0.06 0.18 0.06 0.08 0.02 -0.02 0.01 0.02 0.04 -0.05 -0.05 -0.00 -0.03 -0.05 -0.02 -0.01 -0.03 -0.02 -0.02 -0.07 -0.03 0.02 0.13 0.03 -0.10 -0.05 0.03 0.06 0.07 -0.20 0.17 -0.02 -0.04 -0.05 0.18 0.57 0.49 0.00 -0.03 -0.00 0.05 -0.04 0.00 0.00 -0.06 0.03 0.05 -0.03 0.00 -0.04 0.08 0.07 0.14 -0.30 0.20 0.11 0.00 -0.05 0.01 -0.08 -0.22 -0.02 0.02 0.00 -0.10 0.09 -0.10 -0.07 -0.01 -0.00 0.00 -0.04 0.05 0.02 -0.04 0.05 -0.02 -0.03 0.10 -0.11 -0.27 -0.27 -0.00 0.08 0.07 -0.15 0.01 0.14 0.04 0.05 -0.10 0.00 -0.08 -0.21 0.05 -0.06 -0.00 -0.31 -0.07 -0.10 0.03 0.03 -0.13 -0.20 0.01 -0.06 0.01 0.00 0.08 -0.18 0.56 -0.13 0.06 0.04 -0.02 0.13 -0.16 -0.26 -0.11 0.01 0.04 -0.03 -0.04 0.13 0.07 -0.04 -0.00 -0.08 -0.00 -0.06 -0.05 0.01 -0.08 -0.10 -0.01 -0.01 -0.01 -0.18 -0.31 -0.07 0.02 0.04 0.14 0.02 -0.13 -0.08 0.01 0.13 -0.17 -0.32 -0.16 0.05 0.02 0.01 -0.40 0.09 -0.01 -0.09 0.04 0.10 -0.28 -0.02 -0.01 -0.06 0.01 0.05 -0.02 -0.04 0.07 0.09 0.03 -0.00 -0.02 -0.24 -0.43 0.15 -0.03 -0.06 0.17 -0.07 -0.01 -0.11 0.02 -0.03 0.03 0.02 -0.03 0.02 0.02 -0.03 0.02 0.02 -0.02 -0.24 -0.32 -0.34 0.05 0.01 -0.02 0.08 -0.05 -0.04 -0.02 -0.05 0.01 0.07 0.32 0.33 -0.03 0.03 -0.00 0.14 0.04 0.05 0.01 -0.06 0.08 0.24 -0.01 0.05 0.04 -0.06 -0.03 -0.13 0.37 -0.18 -0.05 0.04 0.09 -0.09 -0.23 -0.31 0.03 0.01 -0.00 -0.07 0.08 -0.13 -0.01 0.01 -0.00 -0.02 -0.03 -0.05 0.00 -0.03 -0.05 -0.05 -0.03 -0.00 0.00 0.09 0.37 0.01 0.08 0.05 0.10 -0.09 -0.01 -0.03 -0.03 0.03 0.05 0.21 0.24 0.02 0.03 0.01 -0.23 0.07 -0.00 -0.01 -0.02 0.08 -0.19 0.03 -0.00 0.02 -0.03 0.05 -0.21 0.52 -0.15 -0.01 -0.02 -0.07 0.29 0.19 0.36 0.04 0.01 -0.01 -0.04 0.01 -0.06 -0.04 -0.01 -0.03 0.07 -0.24 -0.08 0.10 -0.23 -0.18 0.01 -0.20 -0.03 0.14 0.03 -0.30 -0.06 -0.08 0.12 -0.15 0.06 0.13 0.13 -0.02 0.02 0.11 -0.12 -0.07 -0.09 0.31 0.05 0.10 0.43 0.24 0.10 -0.06 -0.06 0.09 0.14 0.14 -0.12 -0.02 0.02 -0.18 -0.07 0.05 0.07 -0.01 -0.02 -0.13 0.07 -0.01 -0.07 -0.00 0.02 0.06 0.03 0.05 0.09 -0.18 -0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.01 -0.20 -0.15 0.33 -0.07 0.17 -0.12 -0.30 0.23 0.33 0.01 0.02 0.02 -0.01 0.08 0.07 -0.01 0.01 0.00 0.03 0.02 0.02 -0.09 -0.21 -0.12 0.04 -0.01 0.01 0.00 -0.01 0.00 0.08 -0.12 0.03 -0.02 0.03 -0.01 0.32 -0.18 -0.13 -0.01 -0.04 -0.03 0.49 0.17 -0.02 -0.01 -0.00 0.01 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.01 0.01 0.01 0.23 0.19 -0.37 0.11 -0.20 0.14 -0.22 0.18 0.25 -0.02 0.02 0.01 -0.03 0.12 0.10 0.01 -0.03 -0.00 -0.04 -0.03 -0.02 -0.09 -0.17 -0.08 -0.03 -0.01 -0.01 0.01 0.02 -0.00 -0.10 0.21 -0.06 0.01 -0.04 0.02 -0.39 0.23 0.19 0.01 -0.03 -0.03 0.39 0.14 -0.03 -0.02 0.01 0.00 0.04 -0.01 -0.04 -0.05 -0.11 0.25 0.05 -0.02 -0.05 -0.01 -0.02 -0.02 0.00 0.03 0.04 0.01 0.00 -0.01 -0.03 0.02 0.00 -0.07 0.02 0.00 -0.01 0.00 0.07 0.22 -0.46 -0.40 -0.02 -0.01 0.03 -0.09 0.63 -0.22 -0.02 -0.01 0.00 -0.08 -0.02 0.02 0.01 0.00 -0.00 0.02 -0.02 -0.02 0.01 -0.00 -0.01 0.01 0.01 -0.02 0.03 -0.06 -0.05 0.01 0.29 -0.08 -0.06 0.28 0.06 0.08 0.24 -0.05 0.09 0.03 -0.02 -0.21 -0.10 0.09 -0.11 0.06 0.04 0.24 -0.11 0.10 0.24 -0.08 0.12 0.02 -0.05 -0.01 -0.01 -0.09 -0.06 0.23 -0.17 0.09 -0.02 -0.03 -0.03 -0.25 -0.16 0.01 -0.46 -0.03 -0.00 0.07 0.00 -0.06 0.09 0.02 -0.03 -0.08 0.01 0.03 -0.04 0.05 0.00 -0.03 0.24 -0.12 0.26 0.03 0.15 0.22 0.06 0.00 0.31 0.11 0.07 0.06 0.01 -0.01 -0.16 -0.04 0.05 0.10 -0.03 -0.05 -0.21 0.07 -0.09 -0.35 0.23 0.01 -0.01 -0.00 -0.03 0.00 0.15 0.15 -0.18 0.00 -0.00 0.11 -0.21 0.08 -0.19 -0.11 0.01 -0.34 -0.07 0.03 0.06 0.00 -0.05 0.11 0.02 -0.00 0.08 -0.00 -0.03 0.04 -0.02 -0.03 0.27 -0.03 0.23 0.01 0.01 0.01 -0.05 -0.00 -0.00 0.05 0.00 -0.22 -0.02 -0.02 0.00 0.21 0.18 0.28 -0.02 -0.00 0.04 -0.04 -0.01 0.01 0.53 -0.11 0.02 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.12 0.32 -0.31 0.01 -0.01 0.00 0.03 -0.00 -0.02 -0.42 -0.15 0.14 -0.00 0.00 -0.01 0.02 -0.02 -0.03 -0.00 -0.01 0.00 0.04 -0.01 0.03 -0.16 -0.04 0.17 0.04 0.01 -0.03 0.12 0.02 -0.00 -0.07 0.12 0.17 0.03 0.03 -0.01 -0.26 -0.23 -0.33 -0.01 -0.00 0.03 -0.03 -0.00 0.01 0.46 -0.10 0.02 -0.01 -0.00 0.01 0.02 -0.03 -0.03 -0.10 0.29 -0.26 -0.00 0.04 -0.01 -0.04 -0.01 0.03 0.46 0.19 -0.16 0.01 -0.00 0.01 -0.03 0.03 0.03 -0.00 -0.01 0.00 0.03 -0.01 0.02 -0.11 -0.06 0.11 -0.01 -0.00 0.01 0.59 0.07 0.20 -0.29 0.43 -0.12 0.01 0.00 -0.01 0.02 0.06 0.02 0.01 -0.01 -0.01 0.01 0.02 0.00 -0.03 0.02 0.00 -0.01 -0.00 -0.01 -0.02 0.02 0.02 -0.01 -0.09 -0.00 -0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.07 -0.06 0.03 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.13 -0.48 -0.21 0.00 0.00 0.00 -0.06 -0.01 -0.00 0.03 -0.03 -0.11 0.12 0.08 -0.17 -0.25 0.83 -0.35 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.04 -0.08 -0.06 -0.00 -0.00 -0.00 0.00 -0.03 0.01 0.02 0.02 -0.01 0.01 -0.04 0.02 -0.19 0.08 0.08 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.02 0.05 -0.00 0.00 0.01 0.02 -0.03 0.12 0.01 -0.01 -0.01 0.02 0.01 -0.02 -0.03 0.10 -0.04 -0.14 0.09 0.12 -0.02 -0.02 -0.02 0.02 0.02 0.02 -0.00 0.00 -0.01 -0.01 0.03 0.02 0.33 0.65 0.56 0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 -0.01 -0.03 -0.02 0.20 0.05 -0.01 0.08 -0.04 -0.15 0.01 0.02 -0.02 -0.32 -0.27 0.76 0.13 -0.12 -0.13 -0.00 -0.00 0.01 -0.03 -0.07 -0.02 0.02 -0.02 -0.01 -0.01 0.01 0.01 0.06 -0.00 0.02 0.01 0.01 -0.03 -0.06 0.14 0.10 -0.07 -0.08 -0.11 0.04 -0.17 0.05 -0.00 0.01 0.01 0.07 0.03 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.06 -0.18 -0.23 -0.02 0.00 -0.01 0.19 0.04 0.04 -0.03 -0.14 0.68 0.01 0.00 -0.01 0.06 0.16 0.05 0.01 -0.01 -0.01 -0.02 -0.00 0.02 0.17 -0.03 0.03 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.09 0.00 -0.14 -0.01 0.00 -0.00 0.01 -0.00 -0.03 -0.13 -0.09 0.04 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.38 0.12 -0.45 0.02 -0.00 -0.05 -0.05 -0.11 0.31 -0.18 0.12 0.58 0.00 0.00 -0.00 0.06 0.09 0.04 -0.01 0.01 0.01 0.02 0.00 -0.02 -0.14 0.02 -0.03 0.00 0.00 -0.01 -0.01 0.04 0.03 0.07 -0.01 0.09 0.01 -0.04 0.01 0.01 -0.00 -0.02 -0.12 -0.07 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.39 0.04 0.53 -0.00 0.01 -0.00 0.19 0.01 0.08 0.04 -0.18 -0.05 0.26 0.32 -0.28 0.17 0.17 0.33 0.03 -0.03 -0.03 -0.00 0.00 -0.00 0.04 -0.02 -0.01 -0.00 -0.02 -0.01 -0.02 0.14 0.16 0.01 -0.05 0.05 0.02 0.19 -0.09 -0.03 -0.02 -0.01 0.34 0.06 -0.11 -0.05 -0.01 0.02 0.47 -0.19 -0.02 -0.01 0.00 0.00 0.05 0.02 0.01 -0.06 0.08 0.05 -0.01 -0.00 -0.00 0.05 -0.04 0.06 -0.04 0.04 -0.06 -0.07 -0.09 0.08 -0.02 -0.02 -0.04 -0.22 0.22 0.24 0.01 -0.01 0.01 -0.16 0.06 0.03 -0.00 -0.05 -0.01 -0.04 0.34 0.39 -0.03 0.15 -0.17 0.06 0.46 -0.21 0.00 0.00 0.00 -0.03 -0.01 0.01 0.01 0.00 -0.01 -0.13 0.05 0.01 0.04 -0.01 -0.01 -0.37 -0.13 -0.04 0.09 0.13 0.03 -0.00 -0.00 -0.00 0.05 -0.02 0.03 0.00 -0.01 -0.03 -0.11 -0.14 0.12 -0.01 -0.02 -0.03 0.31 -0.31 -0.34 0.00 0.00 -0.00 0.03 -0.01 -0.01 -0.00 -0.04 -0.01 -0.03 0.24 0.28 -0.01 -0.02 0.03 0.04 0.33 -0.15 0.00 0.00 0.00 -0.03 -0.00 0.01 0.02 0.00 -0.01 -0.20 0.08 0.01 -0.05 0.01 0.02 0.52 0.19 0.06 0.01 0.07 0.02 0.00 0.01 0.00 0.15 0.05 0.01 0.13 -0.26 0.01 -0.19 -0.23 0.20 0.14 0.13 0.23 -0.08 0.09 0.09 -0.03 0.03 -0.02 0.35 -0.13 -0.06 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.08 -0.34 0.35 -0.00 0.02 -0.01 -0.03 -0.01 -0.01 0.25 0.05 -0.08 0.03 0.01 -0.02 -0.33 0.13 0.01 0.01 -0.00 -0.01 -0.15 -0.05 -0.02 -0.18 -0.06 0.02 0.01 0.00 0.01 -0.19 -0.01 -0.11 0.03 0.08 0.09 0.13 0.16 -0.14 -0.19 -0.18 -0.33 -0.03 0.04 0.04 -0.03 0.03 -0.02 0.37 -0.13 -0.05 0.00 -0.02 -0.00 -0.01 0.13 0.15 0.08 -0.33 0.35 0.02 0.19 -0.08 0.04 0.02 0.01 -0.33 -0.06 0.10 -0.02 -0.00 0.01 0.22 -0.09 -0.01 0.01 0.00 -0.00 -0.06 -0.02 -0.01 -0.06 -0.15 -0.07 -0.03 -0.01 -0.01 0.56 0.03 0.30 0.12 -0.27 -0.19 0.02 0.02 -0.02 -0.16 -0.16 -0.25 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.05 -0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.06 -0.07 0.00 -0.05 0.04 -0.01 -0.11 0.05 0.02 0.01 0.01 -0.22 -0.03 0.07 -0.00 0.00 0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.49 0.18 0.01 -0.04 0.00 -0.14 -0.13 0.11 -0.40 0.51 -0.16 -0.01 -0.01 0.01 0.08 0.07 0.12 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.22 -0.07 -0.02 0.00 0.00 -0.00 0.00 -0.02 -0.03 0.02 -0.15 0.14 0.00 -0.05 0.02 -0.01 -0.01 -0.00 0.11 0.01 -0.03 0.00 0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.33 0.49 0.03 -0.08 -0.00 -0.04 0.08 -0.00 0.03 0.53 0.30 0.06 0.00 0.00 -0.00 0.07 0.03 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.08 -0.04 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.55 -0.29 0.45 -0.01 -0.06 0.01 -0.02 0.08 0.04 0.61 0.46 0.09 0.00 0.00 -0.00 0.06 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.02 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.04 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.43 0.30 -0.33 0.01 -0.06 -0.02 -0.20 0.93 0.26 -0.09 -0.05 -0.02 0.00 0.00 -0.00 0.03 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.03 0.00 0.01 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.08 -0.03 0.05 0.00 -0.00 0.00 -0.01 0.03 0.01 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.10 0.00 -0.07 0.03 0.00 -0.00 -0.06 0.01 0.02 -0.03 -0.05 0.08 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.89 -0.13 -0.38 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.05 0.04 -0.05 0.00 0.01 0.00 0.01 -0.05 -0.01 -0.06 -0.04 -0.02 0.03 -0.00 -0.01 0.82 0.01 -0.54 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.12 0.02 0.05 0.00 -0.00 0.00 -0.05 -0.00 0.03 0.00 0.04 0.09 -0.00 -0.00 0.00 0.02 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 0.05 -0.04 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.01 0.11 0.52 -0.49 0.00 -0.00 -0.00 -0.07 0.25 0.63 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.05 -0.03 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.55 -0.41 0.11 -0.02 -0.00 0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.04 -0.00 0.00 0.00 0.01 -0.02 -0.05 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.04 -0.01 0.02 0.16 0.57 -0.40 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.56 0.38 0.23 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.05 0.01 0.02 0.18 -0.49 -0.47 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.08 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.06 0.17 0.39 0.90 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.01 0.04 -0.05 -0.14 -0.62 0.76 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 0.03 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.07 -0.10 -0.52 0.44 -0.00 0.00 0.00 -0.07 0.30 0.66 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.58 -0.40 0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.06 -0.03 -0.19 -0.54 0.39 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.57 0.35 0.20 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.05 -0.04 -0.22 0.48 0.48 0.00 0.00 0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 109.07121 989.37407 3109.74361 3781.92947 1.0 -3.2E-4 -0.00155 3.2E-4 1.0 0.00254 0.00155 -0.00254 1.0 asymmetric 1 0.08754 0.02785 0.02290 1.82412 0.58035 0.47720 411631.0 18.11 26.36 44.34 65.90 88.51 96.98 121.75 144.85 149.56 173.35 264.13 303.80 309.77 322.22 333.33 338.33 348.56 402.55 416.42 419.15 501.49 547.77 572.78 744.95 774.63 1086.22 1187.55 1200.35 1349.53 1558.78 1783.38 2341.05 2351.98 2354.09 2369.66 2381.77 2449.58 2469.76 3687.45 3900.66 4607.67 4945.06 4965.24 5483.29 5485.60 5490.20 5580.22 5584.33 5620.06 5623.21 5629.36 0.156782 0.174454 0.175398 0.108057 -459.052585 -459.034914 -459.033970 -459.101310 109.471 53.482 141.730 0.000 0.000 0.000 0.889 2.981 39.977 0.889 2.981 30.832 107.694 47.521 70.921 1 0.593 1.987 7.554 2 0.593 1.986 6.808 3 0.594 1.984 5.776 4 0.595 1.979 4.991 5 0.597 1.973 4.408 6 0.598 1.970 4.228 7 0.601 1.960 3.781 8 0.604 1.949 3.441 9 0.605 1.946 3.379 10 0.609 1.932 3.093 11 0.631 1.862 2.292 12 0.643 1.824 2.034 13 0.645 1.818 1.998 14 0.649 1.805 1.927 15 0.653 1.793 1.866 16 0.655 1.787 1.839 17 0.658 1.776 1.786 18 0.680 1.711 1.535 19 0.686 1.693 1.477 20 0.687 1.690 1.466 21 0.726 1.578 1.173 22 0.750 1.511 1.036 23 0.764 1.474 0.970 24 0.873 1.211 0.615 25 0.893 1.165 0.569 0.198216e-49 -49.702861 -114.445067 0.258097e+23 22.411783 51.605037 0.362556e-63 -63.440625 -146.077437 1 0.164618e+02 1.216476 2.801040 2 0.113066e+02 1.053331 2.425383 3 0.671751e+01 0.827208 1.904717 4 0.451479e+01 0.654638 1.507359 5 0.335603e+01 0.525826 1.210760 6 0.306077e+01 0.485831 1.118667 7 0.243190e+01 0.385946 0.888673 8 0.203826e+01 0.309259 0.712096 9 0.197282e+01 0.295087 0.679462 10 0.169599e+01 0.229423 0.528266 11 0.109270e+01 0.038501 0.088651 12 0.940199e+00 -0.026780 -0.061664 13 0.920536e+00 -0.035959 -0.082800 14 0.881747e+00 -0.054656 -0.125850 15 0.849508e+00 -0.070832 -0.163097 16 0.835674e+00 -0.077963 -0.179517 17 0.808533e+00 -0.092302 -0.212534 18 0.687243e+00 -0.162890 -0.375068 19 0.660946e+00 -0.179834 -0.414084 20 0.655954e+00 -0.183127 -0.421665 21 0.529824e+00 -0.275869 -0.635211 22 0.474668e+00 -0.323610 -0.745140 23 0.448333e+00 -0.348400 -0.802220 24 0.312388e+00 -0.505306 -1.163509 25 0.294716e+00 -0.530596 -1.221742 0.472084e+09 8.674019 19.972667 1 0.169693e+02 1.229665 2.831408 2 0.118176e+02 1.072530 2.469591 3 0.723609e+01 0.859504 1.979081 4 0.504239e+01 0.702637 1.617881 5 0.389308e+01 0.590293 1.359200 6 0.360134e+01 0.556464 1.281306 7 0.298277e+01 0.474620 1.092852 8 0.259869e+01 0.414754 0.955007 9 0.253519e+01 0.404011 0.930269 10 0.226816e+01 0.355673 0.818968 11 0.170166e+01 0.230873 0.531605 12 0.156488e+01 0.194482 0.447810 13 0.154756e+01 0.189648 0.436681 14 0.151365e+01 0.180024 0.414521 15 0.148573e+01 0.171940 0.395907 16 0.147383e+01 0.168448 0.387866 17 0.145064e+01 0.161561 0.372008 18 0.134988e+01 0.130296 0.300019 19 0.132876e+01 0.123448 0.284249 20 0.132479e+01 0.122146 0.281252 21 0.122850e+01 0.089375 0.205794 22 0.118943e+01 0.075338 0.173472 23 0.117157e+01 0.068767 0.158342 24 0.108956e+01 0.037253 0.085778 25 0.108039e+01 0.033582 0.077326 0.100000e+01 0.000000 0.000000 0.447733e+08 7.651019 17.617123 0.122108e+07 6.086745 14.015248 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5860 0.6642 0.6149 1.0783 30.3437 -10.2756 -29.7800 -0.5032 -3.3725 0.9707 33.5810 -7.0383 -26.5427 -0.5032 -3.3725 0.9707 25.6363 72.4722 -0.5162 -11.2380 -76.6214 9.8532 -7.5328 -7.9249 4.2115 9.5701 145.5647 -173.0612 -101.0557 10.8191 -194.6864 -12.5772 1.6083 14.5852 8.5823 -269.9110 -262.5468 -55.2551 -0.9543 -38.5797 7.3746 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -459.2093674 1.016E-9 6.732E-6 0.156782 0.1744535 -459.0349139 -459.0339697 -459.1013101 -6.6367716,17.51566,-10.8788885,3.0336539,-7.3940694,-15.1176772 C01 [X(H13O6)] -0.1975152 -0.0662265 0.3695571 -1.1028451 -0.0852694 0.1742495 -0.0617019 -1.3436098 -0.0276095 0.1546644 -0.085728 -0.5327727 1.0035333 -0.1705036 -0.3752469 -0.1665922 0.2833267 0.0703863 -0.4072604 0.0770129 0.520531 0.3634716 -0.4093471 0.0057231 -0.3593705 1.5042944 0.0276898 0.0042427 0.060479 0.2842213 0.3216294 0.0031949 -0.0201274 -0.0183667 0.2931998 0.0705881 -0.0036288 0.0699755 0.3152579 0.3224515 -0.0207702 0.0392853 -0.023795 0.5337521 -0.3434981 0.0636537 -0.4353609 0.7170826 0.3693587 -0.006672 0.0326492 0.003929 0.2723542 0.0369127 0.0304748 0.0590594 0.2955363 -0.7122097 -0.2629706 0.0988224 -0.2525795 -1.0342021 0.1520209 0.0536857 0.1289638 -0.741696 0.2648438 -0.0350872 -0.0237443 -0.0554885 0.3052598 0.0211044 0.008078 0.0352283 0.3498011 -0.7506383 -0.0007167 0.1190207 -0.0155737 -0.6403974 0.0234265 0.136464 0.010725 -0.594022 0.2885723 0.0338698 0.0225245 0.0458157 0.3682201 -0.0191585 0.0490338 -0.0228295 0.3105638 0.265664 0.0316932 -0.0810396 0.0773576 0.6858782 -0.3503371 -0.1282615 -0.4029276 0.6487368 0.2723321 0.0342791 0.0364376 0.0329625 0.3694247 -0.0355804 0.0096842 -0.0248468 0.3196186 -0.6766506 0.164931 0.0023893 0.1323068 -1.080163 0.2038025 -0.0186371 0.2065701 -0.7288734 0.3653653 0.0186303 -0.0146057 0.0199419 0.2346113 -0.0228721 -0.012948 0.0173001 0.3282574 -0.5297428 0.0175265 0.0083152 0.021713 -0.6488422 0.0088995 -0.0021694 0.0520471 -0.7395699 0.3171501 -0.0004773 -0.0057187 0.020363 0.2984771 0.0738727 -0.0190453 0.0647612 0.3158662 -0.6573731 -0.0459727 -0.0386782 -0.0551333 -0.6400737 0.0811432 -0.0240352 0.0991095 -0.6407726 0.3676551 0.0039394 0.0351084 -0.0085727 0.2813895 0.0572463 0.0389148 0.0360024 0.2848985 0.907432 0.7297227 -0.0153644 0.6627844 0.9571003 -0.0280373 0.0670896 0.0544585 0.2873352 47.1406839|0.6219749|52.7590708|-2.3219133|-4.0632776|46.1118381 0.000011337 -0.000008690 -0.000005291 -0.000012837 0.000001847 0.000009515 -0.000002788 0.000004224 0.000001358 -0.000005011 0.000000054 -0.000003711 -0.000000630 -0.000012730 0.000000314 0.000002923 0.000003631 -0.000005715 -0.000011718 0.000004856 -0.000006565 0.000001423 -0.000007623 0.000002300 0.000011436 -0.000003440 -0.000008412 -0.000002544 0.000000881 0.000001023 0.000008160 0.000010001 -0.000008921 -0.000000615 0.000001346 0.000001713 -0.000006373 0.000019348 -0.000001568 0.000001988 -0.000010324 0.000002591 0.000005408 0.000003183 0.000000707 0.000001754 -0.000000126 0.000000855 -0.000004986 -0.000011305 0.000016004 0.000000161 0.000002565 -0.000003205 0.000002912 0.000002303 0.000007006 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6314,.0956,-.3943;-1.4349,.2627,.1737;-.3039,-.8802,-.3667;-.325,-4.5264,2.0362;.2567,-2.8855,.3647;1.3798,4.6729,-1.8724;1.1226,1.8577,-.0985;1.917,1.7691,.4367;-2.7917,.5064,1.0175;-3.6455,.6772,.6043;1.2951,2.5355,-.7921;-2.8597,.7852,1.9372;.2121,-2.265,-.3978;.216,-2.7825,-1.209;.3639,-3.9333,1.7175;1.1936,-4.2494,2.0915;1.58,3.7358,-1.9705;2.0082,3.6306,-2.8266;.1126,.7981,-.2627; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6314,.0956,-.3943;-1.4349,.2627,.1737;-.3039,-.8802,-.3667;-.325,-4.5264,2.0362;.2567,-2.8855,.3647;1.3798,4.6729,-1.8724;1.1226,1.8577,-.0985;1.917,1.7691,.4367;-2.7917,.5064,1.0175;-3.6455,.6772,.6043;1.2951,2.5355,-.7921;-2.8597,.7852,1.9372;.2121,-2.265,-.3978;.216,-2.7825,-1.209;.3639,-3.9333,1.7175;1.1936,-4.2494,2.0915;1.58,3.7358,-1.9705;2.0082,3.6306,-2.8266;.1126,.7981,-.2627; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF78 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 266.1977776395 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0108736692 0.000000 0.998032 0.000000 1.029675 1.696260 0.000000 5.231054 5.257012 4.366786 0.000000 3.201849 3.578998 2.206900 2.413475 0.000000 5.213579 5.617727 5.994922 10.139539 7.962112 0.000000 2.503766 3.026337 3.098843 6.885402 4.843768 3.337406 0.000000 3.160006 3.684270 3.549200 6.871551 4.942384 3.748674 0.962005 0.000000 2.613171 1.616271 3.166650 5.696641 4.606982 6.566000 4.288692 4.909567 0.000000 3.228044 2.290007 3.812446 6.336740 5.289446 6.881344 4.962049 5.671161 0.963787 0.000000 3.134119 3.681185 3.795370 7.777797 5.639470 2.396390 0.985018 1.576111 4.908512 5.460070 0.000000 3.297957 2.326597 3.822754 5.886268 5.065507 6.899282 4.599201 5.102611 0.963431 1.551023 5.270153 0.000000 2.506744 3.070540 1.478094 3.365556 0.984100 7.188281 4.232546 4.458301 4.325103 4.954012 4.936843 4.918530 0.000000 3.108853 3.729605 2.144362 3.723621 1.577581 7.574728 4.856525 5.130146 4.981956 5.492596 5.442308 5.664499 0.962231 0.000000 4.656381 4.819226 3.756429 0.963301 1.714461 9.380036 6.116234 6.047264 5.491680 6.210589 7.000703 5.718751 2.698286 3.148126 0.000000 5.328083 5.562888 4.431282 1.544651 2.391582 9.764923 6.488234 6.283599 6.297135 7.064039 7.372905 6.465352 3.331312 3.741758 0.963438 0.000000 4.541623 5.074449 5.237328 9.378031 7.144699 0.963171 2.690936 3.126705 6.202344 6.579559 1.706069 6.609612 6.352491 6.702894 8.596250 8.967322 0.000000 5.037894 5.674496 5.634269 9.778939 7.464048 1.546552 3.371991 3.758032 6.897619 7.242819 2.418095 7.381515 6.624401 6.852451 8.975794 9.324448 0.963044 0.000000 1.031699 1.694654 1.732396 5.816135 3.739500 4.382969 1.472972 2.165175 3.187302 3.858702 2.167226 3.697867 3.067692 3.704969 5.135245 5.673496 3.701335 4.264955 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.113,.4841,-.5297;-.0901,1.4232,-.2598;-.7269,-.097,-.6606;-4.9263,-.506,.4648;-2.7164,-1.0058,-.3667;5.2073,-.4051,.1327;1.9486,-.5221,.8439;1.8255,-1.1315,1.578;-.4267,2.9666,.0824;-.2835,3.6877,-.5408;2.8498,-.6673,.4737;-.515,3.36,.9574;-1.8839,-.9876,-.891;-2.0648,-1.3634,-1.7582;-4.1396,-1.048,.5884;-4.4061,-1.8006,1.1276;4.4239,-.892,-.1446;4.7161,-1.547,-.7874;.8484,.0457,.0459; 1.8241242 0.5803505 0.4772012 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 6.48D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209367375148 -459.209367375 1 4.577451877175e+02 -1.609320389855e+03 4.261789307922e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT21.300S Tue Jul 18 19:15:15 2023 -19.31348 -19.29326 -19.27537 -19.27181 -19.27176 -19.27119 -1.21876 -1.18069 -1.16863 -1.16558 -1.15537 -1.15201 -0.73269 -0.73048 -0.70296 -0.68944 -0.68833 -0.68458 -0.68174 -0.59275 -0.56296 -0.56048 -0.53565 -0.52196 -0.51489 -0.48520 -0.47015 -0.46967 -0.46666 -0.46328 -0.12485 -0.10627 -0.10434 -0.07637 -0.06516 -0.03172 -0.02401 -0.01934 -0.01705 -0.01622 -0.00497 -0.00173 0.02068 0.02356 0.03026 0.03831 0.04623 0.05416 0.06237 0.07004 0.07999 0.08754 0.09193 0.09955 0.10596 0.10968 0.12514 0.13253 0.15261 0.15536 0.15969 0.17647 0.18579 0.19229 0.19870 0.20573 0.23690 0.35147 0.35878 0.36231 0.36700 0.37670 0.37906 0.38131 0.38199 0.43090 0.45937 0.46548 0.49108 0.50280 0.74287 0.77491 0.78473 0.79026 0.80138 0.82152 0.83325 0.83971 0.85007 0.86638 0.86911 0.87137 0.88618 0.89302 0.91569 0.92469 0.93218 0.96017 1.10033 1.10224 1.10571 1.11762 1.12073 1.14653 1.15244 1.15475 1.19409 1.19652 1.22633 1.24082 1.26342 1.26379 1.30109 1.32794 1.33175 1.36124 1.39078 1.39860 1.40085 1.46504 1.48013 1.49235 1.52937 1.55940 1.58080 1.59049 1.60454 1.80724 1.82541 1.83246 1.83928 1.84481 1.86638 1.89859 1.91257 1.93748 1.95247 1.96165 2.13788 2.14803 2.20629 2.21940 2.23034 2.23526 2.24791 2.26315 2.32309 2.33682 2.41785 2.42446 2.42616 2.54822 2.56886 2.58798 2.62128 2.63424 2.93253 2.93657 2.94893 2.97665 2.98315 2.99197 3.00047 3.00132 3.01244 3.02117 3.11876 3.13258 3.15292 3.17053 3.17172 3.18442 3.19452 3.53091 3.54465 3.55237 3.57768 3.57913 3.59479 3.70010 3.71484 3.71969 3.72950 3.73635 3.74376 3.75426 4.77962 4.79507 4.79907 4.80627 4.82301 4.86521 5.16223 5.17613 5.21318 5.22170 5.26812 5.46459 5.47596 5.48257 5.53710 5.54253 5.67121 5.74704 49.68606 49.70945 49.71661 49.74398 49.76840 49.78276 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.717601 0.513730 0.544441 0.309945 0.484281 0.309693 -0.739013 0.309135 -0.623411 0.317603 0.487127 0.317808 -0.743969 0.311239 -0.617720 0.308120 -0.623386 0.312225 0.539753 1.00000 -0.5860 0.6642 0.6149 1.0783 30.3437 -10.2756 -29.7800 -0.5032 -3.3725 0.9707 33.5810 -7.0383 -26.5427 -0.5032 -3.3725 0.9707 25.6363 72.4722 -0.5162 -11.2380 -76.6214 9.8532 -7.5328 -7.9249 4.2115 9.5702 145.5650 -173.0612 -101.0557 10.8191 -194.6864 -12.5771 1.6083 14.5852 8.5823 -269.9110 -262.5468 -55.2551 -0.9543 -38.5797 7.3746 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-169 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF78 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2093674 RMSD=1.327e-09 Dipole=-0.1975153,-0.0662267,0.3695571 Quadrupole=-6.6367737,17.5156617,-10.878888,3.0336534,-7.3940692,-15.1176786 PG=C01 [X(H13O6)] 0 -0.6314194933 0.0955750027 -0.3942605853 0 -1.434903224 0.2626587024 0.1736879905 0 -0.3039238401 -0.880239722 -0.3666514595 0 -0.324988183 -4.5264199523 2.0362111137 0 0.2567225183 -2.8855382453 0.3646903778 0 1.3797938998 4.6728608369 -1.8723944672 0 1.1225604843 1.8576536213 -0.0984958061 0 1.9170198427 1.7690704721 0.436706052 0 -2.7917153902 0.5063893542 1.0174813794 0 -3.6455212882 0.677230442 0.6043050542 0 1.2950660032 2.5354700897 -0.7920862054 0 -2.8597230866 0.7852149583 1.9371719128 0 0.2121378888 -2.2649678411 -0.3977774549 0 0.2159635891 -2.7824661654 -1.2089924682 0 0.3638958027 -3.933274508 1.7175164635 0 1.193615217 -4.249407068 2.0914675661 0 1.5799933857 3.7358440396 -1.9704706969 0 2.008232476 3.6305797375 -2.8266159798 0 0.1125659741 0.7981322945 -0.2627267364 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6314,.0956,-.3943;-1.4349,.2627,.1737;-.3039,-.8802,-.3667;-.325,-4.5264,2.0362;.2567,-2.8855,.3647;1.3798,4.6729,-1.8724;1.1226,1.8577,-.0985;1.917,1.7691,.4367;-2.7917,.5064,1.0175;-3.6455,.6772,.6043;1.2951,2.5355,-.7921;-2.8597,.7852,1.9372;.2121,-2.265,-.3978;.216,-2.7825,-1.209;.3639,-3.9333,1.7175;1.1936,-4.2494,2.0915;1.58,3.7358,-1.9705;2.0082,3.6306,-2.8266;.1126,.7981,-.2627; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF78 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 266.1977776395 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0108736692 0.000000 0.998032 0.000000 1.029675 1.696260 0.000000 5.231054 5.257012 4.366786 0.000000 3.201849 3.578998 2.206900 2.413475 0.000000 5.213579 5.617727 5.994922 10.139539 7.962112 0.000000 2.503766 3.026337 3.098843 6.885402 4.843768 3.337406 0.000000 3.160006 3.684270 3.549200 6.871551 4.942384 3.748674 0.962005 0.000000 2.613171 1.616271 3.166650 5.696641 4.606982 6.566000 4.288692 4.909567 0.000000 3.228044 2.290007 3.812446 6.336740 5.289446 6.881344 4.962049 5.671161 0.963787 0.000000 3.134119 3.681185 3.795370 7.777797 5.639470 2.396390 0.985018 1.576111 4.908512 5.460070 0.000000 3.297957 2.326597 3.822754 5.886268 5.065507 6.899282 4.599201 5.102611 0.963431 1.551023 5.270153 0.000000 2.506744 3.070540 1.478094 3.365556 0.984100 7.188281 4.232546 4.458301 4.325103 4.954012 4.936843 4.918530 0.000000 3.108853 3.729605 2.144362 3.723621 1.577581 7.574728 4.856525 5.130146 4.981956 5.492596 5.442308 5.664499 0.962231 0.000000 4.656381 4.819226 3.756429 0.963301 1.714461 9.380036 6.116234 6.047264 5.491680 6.210589 7.000703 5.718751 2.698286 3.148126 0.000000 5.328083 5.562888 4.431282 1.544651 2.391582 9.764923 6.488234 6.283599 6.297135 7.064039 7.372905 6.465352 3.331312 3.741758 0.963438 0.000000 4.541623 5.074449 5.237328 9.378031 7.144699 0.963171 2.690936 3.126705 6.202344 6.579559 1.706069 6.609612 6.352491 6.702894 8.596250 8.967322 0.000000 5.037894 5.674496 5.634269 9.778939 7.464048 1.546552 3.371991 3.758032 6.897619 7.242819 2.418095 7.381515 6.624401 6.852451 8.975794 9.324448 0.963044 0.000000 1.031699 1.694654 1.732396 5.816135 3.739500 4.382969 1.472972 2.165175 3.187302 3.858702 2.167226 3.697867 3.067692 3.704969 5.135245 5.673496 3.701335 4.264955 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.113,.4841,-.5297;-.0901,1.4232,-.2598;-.7269,-.097,-.6606;-4.9263,-.506,.4648;-2.7164,-1.0058,-.3667;5.2073,-.4051,.1327;1.9486,-.5221,.8439;1.8255,-1.1315,1.578;-.4267,2.9666,.0824;-.2835,3.6877,-.5408;2.8498,-.6673,.4737;-.515,3.36,.9574;-1.8839,-.9876,-.891;-2.0648,-1.3634,-1.7582;-4.1396,-1.048,.5884;-4.4061,-1.8006,1.1276;4.4239,-.892,-.1446;4.7161,-1.547,-.7874;.8484,.0457,.0459; 1.8241242 0.5803505 0.4772012 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 6.48D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209367375148 -459.209367375 1 4.577451877175e+02 -1.609320389855e+03 4.261789307922e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT156.600S Tue Jul 18 19:15:38 2023 -19.31348 -19.29326 -19.27537 -19.27181 -19.27176 -19.27119 -1.21876 -1.18069 -1.16863 -1.16558 -1.15537 -1.15201 -0.73269 -0.73048 -0.70296 -0.68944 -0.68833 -0.68458 -0.68174 -0.59275 -0.56296 -0.56048 -0.53565 -0.52196 -0.51489 -0.48520 -0.47015 -0.46967 -0.46666 -0.46328 -0.12485 -0.10627 -0.10434 -0.07637 -0.06516 -0.03172 -0.02401 -0.01934 -0.01705 -0.01622 -0.00497 -0.00173 0.02068 0.02356 0.03026 0.03831 0.04623 0.05416 0.06237 0.07004 0.07999 0.08754 0.09193 0.09955 0.10596 0.10968 0.12514 0.13253 0.15261 0.15536 0.15969 0.17647 0.18579 0.19229 0.19870 0.20573 0.23690 0.35147 0.35878 0.36231 0.36700 0.37670 0.37906 0.38131 0.38199 0.43090 0.45937 0.46548 0.49108 0.50280 0.74287 0.77491 0.78473 0.79026 0.80138 0.82152 0.83325 0.83971 0.85007 0.86638 0.86911 0.87137 0.88618 0.89302 0.91569 0.92469 0.93218 0.96017 1.10033 1.10224 1.10571 1.11762 1.12073 1.14653 1.15244 1.15475 1.19409 1.19652 1.22633 1.24082 1.26342 1.26379 1.30109 1.32794 1.33175 1.36124 1.39078 1.39860 1.40085 1.46504 1.48013 1.49235 1.52937 1.55940 1.58080 1.59049 1.60454 1.80724 1.82541 1.83246 1.83928 1.84481 1.86638 1.89859 1.91257 1.93748 1.95247 1.96165 2.13788 2.14803 2.20629 2.21940 2.23034 2.23526 2.24791 2.26315 2.32309 2.33682 2.41785 2.42446 2.42616 2.54822 2.56886 2.58798 2.62128 2.63424 2.93253 2.93657 2.94893 2.97665 2.98315 2.99197 3.00047 3.00132 3.01244 3.02117 3.11876 3.13258 3.15292 3.17053 3.17172 3.18442 3.19452 3.53091 3.54465 3.55237 3.57768 3.57913 3.59479 3.70010 3.71484 3.71969 3.72950 3.73635 3.74376 3.75426 4.77962 4.79507 4.79907 4.80627 4.82301 4.86521 5.16223 5.17613 5.21318 5.22170 5.26812 5.46459 5.47596 5.48257 5.53710 5.54253 5.67121 5.74704 49.68606 49.70945 49.71661 49.74398 49.76840 49.78276 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.717601 0.513730 0.544441 0.309945 0.484281 0.309693 -0.739013 0.309135 -0.623411 0.317603 0.487127 0.317808 -0.743969 0.311239 -0.617720 0.308120 -0.623386 0.312225 0.539753 1.00000 -0.5860 0.6642 0.6149 1.0783 30.3437 -10.2756 -29.7800 -0.5032 -3.3725 0.9707 33.5810 -7.0383 -26.5427 -0.5032 -3.3725 0.9707 25.6363 72.4722 -0.5162 -11.2380 -76.6214 9.8532 -7.5328 -7.9249 4.2115 9.5702 145.5650 -173.0612 -101.0557 10.8191 -194.6864 -12.5771 1.6083 14.5852 8.5823 -269.9110 -262.5468 -55.2551 -0.9543 -38.5797 7.3746 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-169 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF78 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2093674 RMSD=1.327e-09 Dipole=-0.1975153,-0.0662267,0.3695571 Quadrupole=-6.6367737,17.5156617,-10.878888,3.0336534,-7.3940692,-15.1176786 PG=C01 [X(H13O6)] 0 -0.6314194933 0.0955750027 -0.3942605853 0 -1.434903224 0.2626587024 0.1736879905 0 -0.3039238401 -0.880239722 -0.3666514595 0 -0.324988183 -4.5264199523 2.0362111137 0 0.2567225183 -2.8855382453 0.3646903778 0 1.3797938998 4.6728608369 -1.8723944672 0 1.1225604843 1.8576536213 -0.0984958061 0 1.9170198427 1.7690704721 0.436706052 0 -2.7917153902 0.5063893542 1.0174813794 0 -3.6455212882 0.677230442 0.6043050542 0 1.2950660032 2.5354700897 -0.7920862054 0 -2.8597230866 0.7852149583 1.9371719128 0 0.2121378888 -2.2649678411 -0.3977774549 0 0.2159635891 -2.7824661654 -1.2089924682 0 0.3638958027 -3.933274508 1.7175164635 0 1.193615217 -4.249407068 2.0914675661 0 1.5799933857 3.7358440396 -1.9704706969 0 2.008232476 3.6305797375 -2.8266159798 0 0.1125659741 0.7981322945 -0.2627267364 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6314,.0956,-.3943;-1.4349,.2627,.1737;-.3039,-.8802,-.3667;-.325,-4.5264,2.0362;.2567,-2.8855,.3647;1.3798,4.6729,-1.8724;1.1226,1.8577,-.0985;1.917,1.7691,.4367;-2.7917,.5064,1.0175;-3.6455,.6772,.6043;1.2951,2.5355,-.7921;-2.8597,.7852,1.9372;.2121,-2.265,-.3978;.216,-2.7825,-1.209;.3639,-3.9333,1.7175;1.1936,-4.2494,2.0915;1.58,3.7358,-1.9705;2.0082,3.6306,-2.8266;.1126,.7981,-.2627; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF78 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 387 A 351 A 351 491 387 30 30 266.1977776395 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0108736692 0.000000 0.998032 0.000000 1.029675 1.696260 0.000000 5.231054 5.257012 4.366786 0.000000 3.201849 3.578998 2.206900 2.413475 0.000000 5.213579 5.617727 5.994922 10.139539 7.962112 0.000000 2.503766 3.026337 3.098843 6.885402 4.843768 3.337406 0.000000 3.160006 3.684270 3.549200 6.871551 4.942384 3.748674 0.962005 0.000000 2.613171 1.616271 3.166650 5.696641 4.606982 6.566000 4.288692 4.909567 0.000000 3.228044 2.290007 3.812446 6.336740 5.289446 6.881344 4.962049 5.671161 0.963787 0.000000 3.134119 3.681185 3.795370 7.777797 5.639470 2.396390 0.985018 1.576111 4.908512 5.460070 0.000000 3.297957 2.326597 3.822754 5.886268 5.065507 6.899282 4.599201 5.102611 0.963431 1.551023 5.270153 0.000000 2.506744 3.070540 1.478094 3.365556 0.984100 7.188281 4.232546 4.458301 4.325103 4.954012 4.936843 4.918530 0.000000 3.108853 3.729605 2.144362 3.723621 1.577581 7.574728 4.856525 5.130146 4.981956 5.492596 5.442308 5.664499 0.962231 0.000000 4.656381 4.819226 3.756429 0.963301 1.714461 9.380036 6.116234 6.047264 5.491680 6.210589 7.000703 5.718751 2.698286 3.148126 0.000000 5.328083 5.562888 4.431282 1.544651 2.391582 9.764923 6.488234 6.283599 6.297135 7.064039 7.372905 6.465352 3.331312 3.741758 0.963438 0.000000 4.541623 5.074449 5.237328 9.378031 7.144699 0.963171 2.690936 3.126705 6.202344 6.579559 1.706069 6.609612 6.352491 6.702894 8.596250 8.967322 0.000000 5.037894 5.674496 5.634269 9.778939 7.464048 1.546552 3.371991 3.758032 6.897619 7.242819 2.418095 7.381515 6.624401 6.852451 8.975794 9.324448 0.963044 0.000000 1.031699 1.694654 1.732396 5.816135 3.739500 4.382969 1.472972 2.165175 3.187302 3.858702 2.167226 3.697867 3.067692 3.704969 5.135245 5.673496 3.701335 4.264955 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.113,.4841,-.5297;-.0901,1.4232,-.2598;-.7269,-.097,-.6606;-4.9263,-.506,.4648;-2.7164,-1.0058,-.3667;5.2073,-.4051,.1327;1.9486,-.5221,.8439;1.8255,-1.1315,1.578;-.4267,2.9666,.0824;-.2835,3.6877,-.5408;2.8498,-.6673,.4737;-.515,3.36,.9574;-1.8839,-.9876,-.891;-2.0648,-1.3634,-1.7582;-4.1396,-1.048,.5884;-4.4061,-1.8006,1.1276;4.4239,-.892,-.1446;4.7161,-1.547,-.7874;.8484,.0457,.0459; 1.8241242 0.5803505 0.4772012 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 351 RedAO= T EigKep= 4.91D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 376 376 376 376 376 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.215017057669 -459.227487032497 -0.012469974828 -459.227533126466 -0.000046093969 -459.227563464874 -0.000030338408 -459.227571839388 -0.000008374514 -459.227571919203 -0.000000079816 -459.227571951084 -0.000000031881 -459.227571951337 -0.000000000253 -459.227571951376 -0.000000000040 -459.227571951 9 4.577006858583e+02 -1.609294189119e+03 4.261790273394e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415271020 LenY= 1415120810 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. PT338.100S Tue Jul 18 19:16:20 2023 -19.31456 -19.29350 -19.27500 -19.27258 -19.27218 -19.27164 -1.21929 -1.18009 -1.16798 -1.16498 -1.15473 -1.15158 -0.73295 -0.73079 -0.70218 -0.68925 -0.68833 -0.68315 -0.68050 -0.59336 -0.56330 -0.56089 -0.53647 -0.52266 -0.51656 -0.48659 -0.47194 -0.47149 -0.46739 -0.46427 -0.12637 -0.10695 -0.10523 -0.07722 -0.06651 -0.03363 -0.02525 -0.02085 -0.01862 -0.01790 -0.00579 -0.00251 0.01994 0.02220 0.02931 0.03676 0.04452 0.05261 0.06088 0.06769 0.07657 0.08391 0.08935 0.09577 0.10273 0.10734 0.12088 0.12831 0.14823 0.15091 0.15436 0.16901 0.17772 0.18695 0.19281 0.20028 0.23007 0.33659 0.34257 0.34783 0.35025 0.35942 0.36099 0.36438 0.36808 0.40904 0.42094 0.43748 0.45518 0.46786 0.47461 0.48673 0.48870 0.49734 0.50084 0.51016 0.53104 0.54132 0.57051 0.58323 0.60011 0.60550 0.61702 0.62229 0.63303 0.64326 0.65861 0.65996 0.66599 0.68835 0.72768 0.73298 0.73746 0.76995 0.77685 0.80064 0.80595 0.81557 0.82397 0.83795 0.85390 0.85643 0.87317 0.87847 0.88266 0.88899 0.89653 0.89933 0.91258 0.95585 0.96975 0.97153 0.98325 0.99172 1.00353 1.00580 1.01256 1.02738 1.02960 1.03717 1.04079 1.05321 1.06120 1.06830 1.08547 1.10273 1.10850 1.13430 1.15615 1.17772 1.21162 1.21686 1.22648 1.25292 1.25761 1.27451 1.29584 1.32100 1.34547 1.35349 1.35941 1.38627 1.40516 1.41159 1.41383 1.46701 1.46946 1.49023 1.49396 1.52008 1.52619 1.56651 1.59952 1.61462 1.65186 1.76128 1.78150 1.80887 2.05115 2.07061 2.08778 2.13294 2.15611 2.55111 2.55168 2.55417 2.58710 2.59845 2.60435 2.63122 2.63974 2.69285 2.69805 2.76540 2.78015 2.85762 2.90442 2.91126 2.91264 2.96546 2.99146 3.01933 3.03964 3.07820 3.08175 3.09769 3.11060 3.11415 3.12871 3.14456 3.16284 3.16530 3.17953 3.19123 3.20025 3.20792 3.21729 3.23080 3.24761 3.26984 3.27521 3.34490 3.36356 3.37565 3.43734 3.44878 3.53621 3.54611 3.55562 3.64961 3.65541 3.71151 3.78963 3.80996 3.81314 3.82572 3.83528 3.85673 3.87211 3.87511 3.87986 3.90074 3.95632 4.02616 4.03251 4.07544 4.09046 4.09228 4.15038 4.16182 4.23987 4.24677 4.42631 4.43618 4.44429 4.49141 4.52289 4.56104 4.62641 4.64093 4.65048 4.73761 4.76872 4.77991 4.78704 4.84608 4.86536 4.88432 4.90320 4.91335 4.96878 4.97896 5.01226 5.01779 5.05738 5.06052 5.07348 5.08591 5.09172 5.09264 5.09690 5.11864 5.15577 5.17260 5.19730 5.22179 5.26622 5.30123 5.30989 5.31476 5.32052 5.32957 5.33396 5.36569 5.37316 5.39616 5.42642 5.43609 5.44314 5.44559 5.44575 5.46473 5.52589 5.55491 5.61920 5.62921 5.63049 5.64250 5.66357 5.68598 5.72304 5.74185 6.54584 6.60399 6.77074 6.79985 6.83199 6.85608 6.86400 6.87335 6.87938 6.88122 6.90359 6.94495 6.96543 14.17869 14.18778 14.19255 14.19415 14.20267 14.20979 14.21333 14.21491 14.22027 14.22755 14.25205 14.25796 14.30602 14.33227 14.33960 14.35731 14.37056 14.42098 14.51409 14.52160 14.53513 14.54873 14.55286 14.68694 14.74346 14.92429 14.92837 14.93050 14.94843 14.95593 49.78879 49.82876 49.83732 49.84827 49.89573 49.93062 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.744011 0.504415 0.566672 0.255022 0.456889 0.251859 -0.655275 0.240130 -0.496911 0.255133 0.454090 0.254872 -0.659505 0.240803 -0.502008 0.253924 -0.497577 0.253639 0.567839 1.00000 -0.5517 0.6910 0.5842 1.0598 28.8841 -10.6888 -29.6864 -0.5285 -3.2777 0.9094 32.7145 -6.8584 -25.8560 -0.5285 -3.2777 0.9094 25.4984 70.5106 -0.5736 -11.1547 -73.9210 9.8985 -7.2780 -7.7316 3.9280 9.4548 89.5160 -181.8249 -100.8990 9.7147 -187.3917 -12.4806 0.6487 14.6717 8.5456 -272.4512 -263.6688 -55.3152 -0.6490 -38.1300 7.2384 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-169 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF78 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.227572 RMSD=3.269e-09 Dipole=-0.2089017,-0.0541142,0.3567645 Quadrupole=-6.4383966,17.0467948,-10.6083982,2.9843227,-7.1936875,-14.7363801 PG=C01 [X(H13O6)] 0 -0.6314194933 0.0955750027 -0.3942605853 0 -1.434903224 0.2626587024 0.1736879905 0 -0.3039238401 -0.880239722 -0.3666514595 0 -0.324988183 -4.5264199523 2.0362111137 0 0.2567225183 -2.8855382453 0.3646903778 0 1.3797938998 4.6728608369 -1.8723944672 0 1.1225604843 1.8576536213 -0.0984958061 0 1.9170198427 1.7690704721 0.436706052 0 -2.7917153902 0.5063893542 1.0174813794 0 -3.6455212882 0.677230442 0.6043050542 0 1.2950660032 2.5354700897 -0.7920862054 0 -2.8597230866 0.7852149583 1.9371719128 0 0.2121378888 -2.2649678411 -0.3977774549 0 0.2159635891 -2.7824661654 -1.2089924682 0 0.3638958027 -3.933274508 1.7175164635 0 1.193615217 -4.249407068 2.0914675661 0 1.5799933857 3.7358440396 -1.9704706969 0 2.008232476 3.6305797375 -2.8266159798 0 0.1125659741 0.7981322945 -0.2627267364