Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization basicity/ CONF190 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2816,1.7438,1.1064;-3.0913,1.3285,1.4075;-2.0287,1.3209,.2661;1.6304,.1638,.5178;1.4298,-.4167,4.0175;.7714,-3.8816,-3.2762;.0414,-2.1897,-.498;-.4942,-2.8373,-.0314;1.2687,1.4175,.067;.9509,1.9028,.8515;.4561,-2.6691,-1.2538;.472,1.2744,-.4907;.8566,-.3983,3.2473;.4869,.5093,3.1701;1.7586,-.822,.9347;1.4553,-.7492,1.9137;1.2007,-3.4853,-2.5153;2.0935,-3.836,-2.4881;-.0706,2.0269,2.4836;-.9713,1.9453,2.072;-.0613,2.851,2.9772;-1.5801,1.19,-3.6877;-2.4512,1.487,-3.9603;-.9517,1.724,-4.179;-1.0533,.5983,-1.1164;-1.2674,.8329,-2.0467;-.9229,-.3591,-1.0882;1.1434,-1.4356,.4371; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228820/Gau-18263.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228820/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF190 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 3 4 4 5 6 7 7 7 9 9 11 12 13 13 14 15 15 17 19 19 22 22 22 25 25 2 3 20 25 9 15 13 17 8 11 28 10 12 17 25 14 16 19 16 28 18 20 21 23 24 26 26 27 0.9585 0.9741 1.6401 1.8398 1.3804 1.078 0.9602 0.9594 0.9613 0.9864 1.6302 0.9757 0.983 1.6769 1.7819 0.983 1.5034 1.7565 1.0275 1.0013 0.9596 0.9936 0.9606 0.9599 0.9599 1.7082 0.9831 0.9666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 1 8 8 11 4 4 10 9 5 5 14 13 4 4 16 6 6 11 14 14 20 23 23 24 3 3 3 12 12 26 1 1 1 3 7 7 7 9 9 9 12 13 13 13 14 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 20 20 25 11 28 28 10 12 12 25 14 16 16 19 16 28 28 11 18 18 20 21 21 24 26 26 12 26 27 26 27 27 107.5842 122.9008 110.7171 163.0107 106.1903 114.1953 112.3387 105.9365 105.3998 105.3436 161.4786 107.7717 117.9867 107.1941 161.398 105.5848 107.1707 109.6124 126.8023 106.7342 124.7248 112.2461 122.4995 106.9892 106.0565 120.2419 119.2183 92.3466 120.1251 116.0191 115.3507 104.4853 107.0572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 7 13 1 22 7 9 7 13 1 22 7 4 11 16 20 26 28 4 11 16 20 26 28 15 17 15 19 25 15 15 17 15 19 25 15 14 22 1 6 6 1 14 22 1 6 6 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.6029 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 180.9898 169.1606 170.1397 177.5205 172.2506 173.7201 178.7625 175.5556 172.9869 178.8242 186.8023 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 20 2 2 3 3 1 1 1 8 8 11 11 8 8 28 28 10 10 12 12 4 10 9 9 9 5 16 5 5 14 14 13 13 23 23 23 24 24 24 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 14 14 22 22 22 22 22 22 3 3 19 19 19 19 25 25 25 15 15 15 15 17 17 17 17 15 15 15 15 12 12 25 25 25 14 14 15 15 15 15 19 19 25 25 25 25 25 25 25 25 14 21 14 21 12 26 27 4 16 4 16 6 18 6 18 16 28 16 28 25 25 3 26 27 19 19 4 28 4 28 20 21 3 12 27 3 12 27 -143.7917 -6.9838 52.292 -89.8507 -75.169 142.6883 -12.9181 -134.1976 94.4541 -138.1402 -26.5113 97.8725 -150.4986 65.6696 -97.2316 -169.2623 27.8364 3.6486 118.1751 -106.0356 8.4909 32.796 -78.9751 73.0386 -161.8443 -44.6095 139.2806 11.3275 -112.0144 135.9041 8.1039 -103.9777 78.032 -152.5565 -24.3405 -134.2501 111.0983 110.3066 0.3971 -114.2545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 584.2742788094 28 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= 312 RedAO= T EigKep= 1.95D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 35 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00097 0.00162 0.00174 0.00205 0.00234 0.00302 0.00345 0.00411 0.00523 0.00713 0.00829 0.00969 0.01085 0.01254 0.01500 0.01761 0.01850 0.02246 0.02538 0.02809 0.03115 0.03294 0.03563 0.03934 0.03979 0.04540 0.04646 0.05081 0.05564 0.05731 0.05970 0.06462 0.07200 0.07432 0.07818 0.08196 0.08578 0.09647 0.10224 0.10622 0.11139 0.12140 0.12614 0.13230 0.14356 0.14976 0.15281 0.15637 0.15881 0.15949 0.16001 0.16204 0.16975 0.18245 0.19010 0.20604 0.25541 0.33648 0.41903 0.47231 0.47327 0.49473 0.50048 0.50331 0.50753 0.52302 0.53152 0.54086 0.55219 0.55265 0.55450 0.55490 0.55555 0.55598 0.56319 0.57914 0.83880 -3.25343541e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.81680 1.84834 3.22206 3.44415 2.60262 2.05188 1.81846 1.82007 1.82335 1.86586 3.18578 1.85025 1.85762 3.22801 3.41078 1.85345 2.93126 3.43791 1.92149 1.88235 1.82052 1.86936 1.82065 1.82020 1.82053 3.32760 1.85355 1.83917 1.88815 2.25658 2.04008 2.80055 1.85299 2.01228 1.96405 1.86740 1.84643 1.85691 2.75695 1.89875 2.20610 1.92488 2.73223 1.84078 1.87034 1.91821 2.22578 1.86249 2.19481 1.88375 2.13829 1.87693 1.85546 2.20106 2.15887 1.56203 2.13318 1.92233 2.08102 1.85440 1.88089 3.05421 3.15969 2.92244 2.82790 3.13549 3.02288 3.04746 3.11119 3.01588 3.07946 3.10909 3.31673 -3.04884 0.51073 2.01362 -0.41542 -1.63087 2.22327 -0.57455 -2.75401 1.29553 -2.16388 -0.21445 1.92870 -2.40506 1.48861 -1.67755 -2.58497 0.53205 -0.03147 1.97884 -1.98049 0.02983 0.40049 -1.58162 1.31623 -2.74496 -0.61868 2.76618 0.27792 -2.15473 2.18428 0.15063 -1.79355 1.24329 -2.84803 -0.56877 -2.48349 1.69872 2.13202 0.21730 -1.88368 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00025 0.00023 0.00006 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00025 0.00001 -0.00002 -0.00008 0.00028 -0.00003 -0.00016 0.00051 0.00002 0.00002 -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00029 -0.00003 -0.00001 -0.00004 -0.00017 -0.00003 -0.00004 0.00003 -0.00007 0.00017 -0.00003 -0.00005 0.00002 -0.00005 -0.00003 -0.00002 -0.00018 -0.00004 0.00007 0.00004 0.00012 -0.00003 0.00000 0.00004 -0.00020 -0.00007 0.00004 -0.00002 0.00007 -0.00001 -0.00001 0.00024 -0.00017 -0.00000 -0.00008 -0.00002 0.00004 -0.00006 0.00012 -0.00015 -0.00002 0.00009 -0.00002 -0.00003 0.00000 0.00004 -0.00001 0.00001 0.00044 0.00095 0.00001 0.00023 -0.00054 -0.00032 -0.00050 -0.00059 -0.00061 -0.00001 0.00016 -0.00013 0.00004 -0.00033 0.00045 -0.00026 0.00052 -0.00018 0.00000 -0.00018 0.00001 0.00020 0.00024 -0.00051 -0.00024 -0.00033 0.00021 0.00047 0.00028 0.00014 -0.00006 -0.00020 -0.00044 -0.00064 0.00025 0.00007 0.00020 0.00037 0.00019 0.00032 0.00000 0.00001 -0.00007 -0.00010 0.00012 -0.00006 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00018 0.00002 0.00005 -0.00009 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00005 0.00008 -0.00000 0.00003 -0.00002 0.00004 -0.00006 0.00010 0.00004 -0.00007 -0.00003 -0.00002 -0.00002 -0.00005 0.00004 0.00004 0.00004 -0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00004 -0.00004 -0.00001 0.00001 -0.00003 -0.00005 0.00001 0.00015 -0.00006 -0.00003 -0.00003 -0.00007 0.00004 -0.00018 -0.00002 0.00010 0.00006 -0.00025 -0.00027 -0.00030 0.00004 0.00001 0.00005 0.00012 0.00004 -0.00000 0.00007 -0.00009 -0.00002 0.00002 0.00016 0.00006 0.00020 -0.00006 0.00001 -0.00012 -0.00005 0.00007 0.00007 -0.00004 -0.00005 -0.00008 -0.00012 -0.00004 0.00013 0.00005 0.00003 -0.00005 -0.00007 -0.00011 0.00003 0.00006 0.00013 0.00008 0.00011 0.00018 0.00000 -0.00001 0.00018 0.00013 0.00018 -0.00009 0.00001 0.00000 0.00000 0.00001 -0.00026 -0.00001 -0.00000 -0.00007 0.00010 -0.00001 -0.00011 0.00042 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00026 -0.00002 0.00000 -0.00001 -0.00012 0.00004 -0.00004 0.00005 -0.00009 0.00021 -0.00008 0.00004 0.00006 -0.00012 -0.00006 -0.00004 -0.00021 -0.00010 0.00011 0.00008 0.00016 -0.00003 -0.00001 0.00005 -0.00021 -0.00004 0.00001 -0.00001 0.00008 -0.00002 -0.00004 0.00026 -0.00012 -0.00004 -0.00009 -0.00001 0.00001 -0.00010 0.00013 0.00001 -0.00008 0.00007 -0.00005 -0.00010 0.00004 -0.00014 -0.00003 0.00012 0.00050 0.00070 -0.00025 -0.00007 -0.00050 -0.00031 -0.00044 -0.00047 -0.00057 -0.00002 0.00023 -0.00022 0.00003 -0.00031 0.00062 -0.00020 0.00073 -0.00024 0.00001 -0.00029 -0.00004 0.00027 0.00031 -0.00056 -0.00029 -0.00041 0.00009 0.00042 0.00042 0.00019 -0.00002 -0.00025 -0.00051 -0.00075 0.00028 0.00013 0.00033 0.00045 0.00030 0.00050 1.81680 1.84833 3.22224 3.44428 2.60280 2.05179 1.81847 1.82007 1.82335 1.86587 3.18552 1.85024 1.85762 3.22794 3.41089 1.85343 2.93115 3.43834 1.92150 1.88237 1.82053 1.86934 1.82065 1.82021 1.82053 3.32786 1.85354 1.83917 1.88814 2.25646 2.04013 2.80051 1.85305 2.01219 1.96426 1.86732 1.84648 1.85697 2.75684 1.89869 2.20606 1.92467 2.73213 1.84088 1.87042 1.91837 2.22575 1.86248 2.19486 1.88353 2.13825 1.87693 1.85545 2.20114 2.15885 1.56199 2.13344 1.92221 2.08097 1.85431 1.88088 3.05422 3.15958 2.92257 2.82790 3.13541 3.02295 3.04741 3.11108 3.01593 3.07932 3.10906 3.31685 -3.04834 0.51144 2.01337 -0.41549 -1.63137 2.22296 -0.57499 -2.75448 1.29496 -2.16389 -0.21422 1.92848 -2.40503 1.48831 -1.67693 -2.58517 0.53278 -0.03172 1.97886 -1.98078 0.02979 0.40076 -1.58131 1.31568 -2.74524 -0.61909 2.76627 0.27835 -2.15432 2.18447 0.15060 -1.79380 1.24278 -2.84878 -0.56849 -2.48336 1.69905 2.13247 0.21759 -1.88318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001167 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.623773e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 3 4 4 5 6 7 7 7 9 9 11 12 13 13 14 15 15 17 19 19 22 22 22 25 25 2 3 20 25 9 15 13 17 8 11 28 10 12 17 25 14 16 19 16 28 18 20 21 23 24 26 26 27 0.9614 0.9781 1.705 1.8226 1.3772 1.0858 0.9623 0.9631 0.9649 0.9874 1.6858 0.9791 0.983 1.7082 1.8049 0.9808 1.5512 1.8193 1.0168 0.9961 0.9634 0.9892 0.9634 0.9632 0.9634 1.7609 0.9809 0.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 1 8 8 11 4 4 10 9 5 5 14 13 4 4 16 6 6 11 14 14 20 23 23 24 3 3 3 12 12 26 1 1 1 3 7 7 7 9 9 9 12 13 13 13 14 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 20 20 25 11 28 28 10 12 12 25 14 16 16 19 16 28 28 11 18 18 20 21 21 24 26 26 12 26 27 26 27 27 108.1827 129.2927 116.8882 160.4599 106.1687 115.295 112.5317 106.9943 105.7927 106.3931 157.9618 108.7903 126.4004 110.2876 156.5452 105.4687 107.1627 109.9051 127.528 106.7127 125.7532 107.9308 122.5152 107.54 106.3102 126.1117 123.6942 89.4975 122.222 110.1416 119.2334 106.2494 107.7671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 7 13 1 22 7 9 7 13 1 22 4 11 16 20 26 28 4 11 16 20 26 15 17 15 19 25 15 15 17 15 19 25 14 22 1 6 6 1 14 22 1 6 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.9935 -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 = 0.0 181.0367 167.4433 162.0265 179.6503 173.1985 174.6068 178.2578 172.7973 176.4402 178.1376 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 20 2 2 3 3 1 1 1 8 8 11 11 8 8 28 28 10 10 12 12 4 10 9 9 9 5 16 5 5 14 14 13 13 23 23 23 24 24 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 14 14 22 22 22 22 22 3 3 19 19 19 19 25 25 25 15 15 15 15 17 17 17 17 15 15 15 15 12 12 25 25 25 14 14 15 15 15 15 19 19 25 25 25 25 25 25 25 14 21 14 21 12 26 27 4 16 4 16 6 18 6 18 16 28 16 28 25 25 3 26 27 19 19 4 28 4 28 20 21 3 12 27 3 12 -174.6859 29.2628 115.3721 -23.802 -93.4419 127.3839 -32.9194 -157.7932 74.2286 -123.9811 -12.287 110.5063 -137.7996 85.2913 -96.1165 -148.108 30.4842 -1.8033 113.3794 -113.4736 1.7091 22.9466 -90.6203 75.4147 -157.2745 -35.4478 158.4907 15.9238 -123.4572 125.1499 8.6302 -102.7628 71.2353 -163.1801 -32.588 -142.2937 97.3292 122.1558 12.4501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0231085996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2816,1.7438,1.1064;-3.0913,1.3285,1.4075;-2.0287,1.3209,.2661;1.6304,.1638,.5178;1.4298,-.4167,4.0175;.7714,-3.8816,-3.2762;.0414,-2.1897,-.498;-.4942,-2.8373,-.0314;1.2687,1.4174,.067;.9509,1.9028,.8515;.4561,-2.6691,-1.2538;.472,1.2744,-.4907;.8566,-.3983,3.2473;.4869,.5093,3.1701;1.7586,-.822,.9347;1.4553,-.7492,1.9137;1.2007,-3.4853,-2.5153;2.0935,-3.836,-2.4881;-.0706,2.0269,2.4836;-.9713,1.9453,2.072;-.0613,2.851,2.9772;-1.5801,1.19,-3.6877;-2.4512,1.487,-3.9603;-.9517,1.724,-4.179;-1.0533,.5983,-1.1164;-1.2674,.8329,-2.0467;-.9229,-.3591,-1.0882;1.1434,-1.4356,.4371; 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0.6990756 0.5067492 0.3471644 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= 320 319 320 320 320 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 2.36D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 318 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 1.35946906e+00 -5.32421488e-02 -7.53159141e-01 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001986627 0.000924575 0.000888558 -0.003830573 -0.000752584 0.000858746 0.000308678 -0.001520444 -0.003223217 0.000064552 -0.001653164 0.000654903 0.000924323 -0.000742336 0.003525762 -0.001857799 -0.001330097 -0.003369331 -0.000581711 0.004108894 -0.000308972 -0.002173828 -0.002190336 0.001224792 0.000470492 0.001436768 -0.000952650 -0.000432718 0.001471805 0.001556570 -0.000044084 -0.000995730 -0.000990483 -0.000865086 0.000814561 -0.000641210 -0.000204371 -0.000796748 -0.001046250 -0.000783571 0.002025179 0.000702775 0.001123972 -0.001240041 0.000011326 0.000513540 -0.000619421 -0.001929531 -0.001137238 0.001954305 0.001972020 0.003876621 -0.001339588 0.000091601 0.002222131 -0.001762832 -0.001684500 -0.000806765 0.000882486 0.000416777 0.000136722 0.002546024 0.001859716 0.000646713 -0.001661979 0.002775312 -0.003806437 0.000776151 -0.001619121 0.002709070 0.001846579 -0.002653535 0.000714801 0.001919238 0.002360562 -0.000690602 -0.000322314 -0.001172946 0.000763853 -0.004436787 -0.000023698 0.000752686 0.000657837 0.000716024 0.004436787 0.001726432 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.656024167354 -688.656024810789 -0.000000643435 -688.656024809591 0.000000001198 -688.656024820219 -0.000000010628 -688.656024820491 -0.000000000273 -688.656024820505 -0.000000000014 -688.656024821 6 6.864500466593e+02 -2.782516259407e+03 8.243675694603e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT23907.400S Tue Aug 1 12:47:12 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.672969 0.303588 0.394569 0.449167 0.308951 0.313829 -0.778530 0.301898 -0.556467 0.330162 0.501834 0.353013 -0.649403 0.394908 -0.614058 0.458904 -0.623040 0.309128 -0.771409 0.449833 0.321412 -0.599668 0.302796 0.297494 -0.835415 0.505259 0.358372 0.445842 1.00000 -19.30051 -19.28138 -19.27736 -19.26781 -19.26196 -19.26114 -19.26052 -19.25482 -19.24688 -1.20877 -1.17324 -1.16063 -1.15989 -1.15608 -1.15322 -1.14200 -1.14017 -1.12818 -0.71566 -0.69565 -0.69207 -0.68697 -0.68324 -0.67766 -0.67678 -0.67365 -0.66816 -0.66131 -0.58681 -0.56474 -0.55975 -0.54753 -0.53594 -0.52783 -0.51741 -0.51374 -0.49912 -0.48021 -0.46877 -0.46359 -0.45948 -0.45920 -0.45671 -0.45422 -0.44173 -0.12717 -0.10441 -0.09705 -0.07802 -0.07260 -0.05261 -0.04500 -0.03272 -0.01625 -0.01421 -0.01262 -0.00312 -0.00236 0.00169 0.01517 0.01891 0.03186 0.03404 0.03811 0.04347 0.05596 0.05670 0.06555 0.07039 0.07471 0.07795 0.08210 0.09333 0.09679 0.09990 0.11206 0.11365 0.11794 0.12385 0.12962 0.13453 0.13774 0.14609 0.14764 0.15086 0.15874 0.16551 0.16992 0.17715 0.18783 0.19702 0.20770 0.21341 0.22787 0.26103 0.27956 0.30840 0.32333 0.33465 0.36492 0.36650 0.36977 0.37743 0.38028 0.38903 0.39616 0.40288 0.41275 0.41910 0.42996 0.45142 0.46410 0.47559 0.49356 0.51363 0.52363 0.53165 0.54553 0.56262 0.77601 0.78358 0.79499 0.79882 0.81218 0.82502 0.83481 0.83800 0.84672 0.85535 0.86571 0.87116 0.88070 0.89128 0.90296 0.91147 0.91728 0.92360 0.93672 0.94320 0.95138 0.95478 0.96665 0.98248 0.99092 1.01351 1.02915 1.05240 1.09264 1.10724 1.11618 1.12713 1.13471 1.14962 1.16338 1.17407 1.18091 1.20440 1.20603 1.22218 1.24315 1.24881 1.26113 1.27579 1.28365 1.29772 1.32807 1.33468 1.35006 1.36297 1.37205 1.38844 1.39573 1.41107 1.42737 1.43470 1.45363 1.46458 1.47018 1.50187 1.51143 1.51509 1.55274 1.55772 1.56280 1.59068 1.61524 1.62024 1.65958 1.67745 1.71258 1.75733 1.76823 1.84118 1.84637 1.88011 1.90123 1.90805 1.92568 1.94109 1.95805 2.02376 2.06364 2.08120 2.10924 2.12892 2.16169 2.18515 2.20832 2.21659 2.23417 2.24418 2.24878 2.25997 2.28391 2.34956 2.35438 2.40467 2.40712 2.42746 2.43651 2.52179 2.53701 2.54593 2.57298 2.60629 2.61901 2.63401 2.66011 2.67783 2.69474 2.76300 2.92684 2.94276 2.95563 2.96008 2.97841 2.98828 2.99371 2.99472 3.00287 3.01076 3.01890 3.02998 3.04070 3.04808 3.06500 3.09880 3.14502 3.15341 3.16331 3.16832 3.17152 3.18723 3.19936 3.20934 3.21626 3.24216 3.41925 3.53976 3.54760 3.55660 3.56442 3.57993 3.59932 3.61069 3.63332 3.69714 3.72189 3.72816 3.75569 3.76303 3.77871 3.78342 3.79592 3.81302 3.82269 4.79107 4.80718 4.82478 4.83120 4.84871 4.89077 4.89905 4.93096 5.01102 5.19038 5.22186 5.24651 5.25294 5.27966 5.29973 5.32692 5.36582 5.47965 5.48424 5.51674 5.52663 5.52967 5.53995 5.55989 5.57746 5.60286 5.68515 49.71378 49.72888 49.73572 49.75566 49.76851 49.77832 49.78885 49.79727 49.83534 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.692581 0.323709 0.380400 0.454885 0.328657 0.312640 -0.781164 0.299752 -0.588707 0.347858 0.507659 0.367013 -0.661843 0.377076 -0.599012 0.456031 -0.626698 0.310633 -0.736771 0.415118 0.334555 -0.617576 0.305820 0.302275 -0.853762 0.526525 0.365571 0.441935 1.00000 1.32428665e+00 2.17714140e-01 -7.13511455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3660 0.5534 -1.8136 3.8633 5.7633 -13.5326 -54.1535 -0.8006 1.1503 -0.0297 26.4042 7.1083 -33.5126 -0.8006 1.1503 -0.0297 48.5540 30.4400 -24.2178 87.4316 -25.5541 13.5998 11.6190 21.1914 -3.8316 12.2256 -728.9770 -749.5000 -318.0810 -122.7459 7.8517 130.5326 -21.6045 23.6130 -11.9742 62.0129 -350.9500 -209.3793 19.8692 75.4367 3.5996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6560248 9.102E-9 7.816E-6 -15.0422077,0.7777406,14.2644671,-12.1401701,7.3439636,10.0818706 C01 [X(H19O9)] -0.7985198 -0.7602705 -1.0462256 0.000012094 0.000005304 0.000001310 -0.000001990 -0.000000049 -0.000001209 -0.000001824 -0.000007142 -0.000002380 0.000016391 -0.000024849 0.000019785 0.000000550 0.000003803 0.000003837 -0.000000381 -0.000000860 -0.000003054 0.000011944 -0.000004565 -0.000000637 -0.000000384 0.000001852 0.000006162 -0.000015448 0.000010471 0.000004344 0.000006081 -0.000009219 -0.000001556 -0.000004349 -0.000000214 -0.000005514 -0.000004979 0.000009932 -0.000022788 0.000002270 -0.000015414 -0.000012682 -0.000002292 0.000007039 0.000011304 -0.000020737 0.000018037 -0.000006449 0.000004300 0.000003472 0.000003041 0.000000416 0.000004448 0.000005564 0.000002040 -0.000003259 -0.000001993 0.000009507 0.000000426 -0.000007256 -0.000007269 -0.000003282 0.000003891 -0.000003800 0.000002791 0.000000287 -0.000003411 -0.000000991 0.000003765 -0.000001137 0.000001157 -0.000003578 0.000001905 0.000000376 -0.000002049 -0.000009817 0.000007428 0.000011166 0.000007963 0.000000637 -0.000001906 0.000002804 -0.000000797 -0.000000273 -0.000000448 -0.000006532 -0.000001131 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1764,1.2118,1.1811;-3.128,1.34,1.2282;-1.939,1.0274,.2503;1.6155,.2615,.5374;1.4559,-.4866,4.1395;.8237,-3.8508,-3.3017;-.0197,-2.0555,-.5691;-.6854,-2.5846,-.1132;1.2465,1.5286,.1433;.8989,1.9851,.9367;.3804,-2.6458,-1.252;.4831,1.4081,-.4641;1.0062,-.3514,3.2995;.6183,.5493,3.2902;1.7798,-.7473,.9038;1.5518,-.7167,1.8942;1.1242,-3.6617,-2.4064;1.9455,-4.1494,-2.2809;-.0593,2.0671,2.5505;-.9499,1.8526,2.1772;-.1416,2.8911,3.043;-1.6483,1.3271,-3.7648;-2.5419,1.42,-4.112;-1.0797,1.8541,-4.3366;-.9451,.6007,-1.2166;-1.2162,.8553,-2.1242;-.7477,-.3523,-1.222;1.1385,-1.3415,.4263; Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization basicity/ CONF190 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1764,1.2118,1.1811;-3.128,1.34,1.2283;-1.939,1.0274,.2503;1.6155,.2615,.5374;1.4559,-.4866,4.1395;.8237,-3.8508,-3.3017;-.0197,-2.0555,-.5691;-.6854,-2.5846,-.1132;1.2465,1.5286,.1433;.8989,1.9851,.9367;.3804,-2.6458,-1.252;.4831,1.4081,-.4641;1.0062,-.3514,3.2995;.6183,.5493,3.2902;1.7798,-.7473,.9038;1.5518,-.7167,1.8942;1.1242,-3.6617,-2.4064;1.9455,-4.1494,-2.2809;-.0593,2.0671,2.5505;-.9499,1.8526,2.1772;-.1416,2.8911,3.043;-1.6483,1.3271,-3.7647;-2.5419,1.42,-4.112;-1.0797,1.8541,-4.3366;-.9451,.6007,-1.2166;-1.2162,.8553,-2.1242;-.7477,-.3523,-1.222;1.1385,-1.3415,.4263; Optimization basicity/ CONF190 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF190/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 3 4 4 5 6 7 7 7 9 9 11 12 13 13 14 15 15 17 19 19 22 22 22 25 25 2 3 20 25 9 15 13 17 8 11 28 10 12 17 25 14 16 19 16 28 18 20 21 23 24 26 26 27 0.9614 0.9781 1.705 1.8226 1.3772 1.0858 0.9623 0.9631 0.9649 0.9874 1.6858 0.9791 0.983 1.7082 1.8049 0.9808 1.5512 1.8193 1.0168 0.9961 0.9634 0.9892 0.9634 0.9632 0.9634 1.7609 0.9809 0.9732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 1 8 8 11 4 4 10 9 5 5 14 13 4 4 16 6 6 11 14 14 20 23 23 24 3 3 3 12 12 26 1 1 1 3 7 7 7 9 9 9 12 13 13 13 14 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 20 20 25 11 28 28 10 12 12 25 14 16 16 19 16 28 28 11 18 18 20 21 21 24 26 26 12 26 27 26 27 27 108.1827 129.2927 116.8882 160.4599 106.1687 115.295 112.5317 106.9943 105.7927 106.3931 157.9618 108.7903 126.4004 110.2876 156.5452 105.4687 107.1627 109.9051 127.528 106.7127 125.7532 107.9308 122.5152 107.54 106.3102 126.1117 123.6942 89.4975 122.222 110.1416 119.2334 106.2494 107.7671 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 7 13 1 22 7 9 7 13 1 22 7 4 11 16 20 26 28 4 11 16 20 26 28 15 17 15 19 25 15 15 17 15 19 25 15 14 22 1 6 6 1 14 22 1 6 6 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.9935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0367 167.4433 162.0265 179.6503 173.1985 174.6068 178.2578 172.7973 176.4402 178.1376 190.0349 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 20 2 2 3 3 1 1 1 8 8 11 11 8 8 28 28 10 10 12 12 4 10 9 9 9 5 16 5 5 14 14 13 13 23 23 23 24 24 24 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 13 13 13 13 13 13 14 14 22 22 22 22 22 22 3 3 19 19 19 19 25 25 25 15 15 15 15 17 17 17 17 15 15 15 15 12 12 25 25 25 14 14 15 15 15 15 19 19 25 25 25 25 25 25 25 25 14 21 14 21 12 26 27 4 16 4 16 6 18 6 18 16 28 16 28 25 25 3 26 27 19 19 4 28 4 28 20 21 3 12 27 3 12 27 -174.6859 29.2628 115.3721 -23.802 -93.4419 127.3839 -32.9194 -157.7932 74.2286 -123.9811 -12.287 110.5063 -137.7996 85.2913 -96.1165 -148.108 30.4842 -1.8033 113.3794 -113.4736 1.7091 22.9466 -90.6203 75.4147 -157.2745 -35.4478 158.4907 15.9238 -123.4572 125.1499 8.6302 -102.7628 71.2353 -163.1801 -32.588 -142.2937 97.3292 122.1558 12.4501 -107.927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00028 0.00036 0.00073 0.00080 0.00087 0.00107 0.00129 0.00166 0.00193 0.00360 0.00456 0.00590 0.00611 0.00699 0.00777 0.00805 0.00929 0.01134 0.01177 0.01256 0.01330 0.01379 0.01421 0.01436 0.01533 0.01568 0.01699 0.01777 0.01858 0.01917 0.01964 0.02074 0.02114 0.02277 0.02286 0.02420 0.02534 0.02626 0.03080 0.03602 0.03652 0.03966 0.04298 0.04890 0.06044 0.06627 0.06841 0.07540 0.08104 0.08386 0.08560 0.08843 0.10118 0.10157 0.10414 0.14628 0.19966 0.26436 0.37693 0.42830 0.43540 0.44904 0.45780 0.46072 0.46735 0.47404 0.47862 0.48829 0.52829 0.53413 0.53462 0.53603 0.53940 0.53950 0.53978 0.54292 0.56199 Angle between quadratic step and forces= 69.24 degrees. 1 2 0.00089518 0.00000062 0.00000030 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.81680 1.84834 3.22206 3.44415 2.60262 2.05188 1.81846 1.82007 1.82335 1.86586 3.18578 1.85025 1.85762 3.22801 3.41078 1.85345 2.93126 3.43791 1.92149 1.88235 1.82052 1.86936 1.82065 1.82020 1.82053 3.32760 1.85355 1.83917 1.88815 2.25658 2.04008 2.80055 1.85299 2.01228 1.96405 1.86740 1.84643 1.85691 2.75695 1.89875 2.20610 1.92488 2.73223 1.84078 1.87034 1.91821 2.22578 1.86249 2.19481 1.88375 2.13829 1.87693 1.85546 2.20106 2.15887 1.56203 2.13318 1.92233 2.08102 1.85440 1.88089 3.05421 3.15969 2.92244 2.82790 3.13549 3.02288 3.04746 3.11119 3.01588 3.07946 3.10909 3.31673 -3.04884 0.51073 2.01362 -0.41542 -1.63087 2.22327 -0.57455 -2.75401 1.29553 -2.16388 -0.21445 1.92870 -2.40506 1.48861 -1.67755 -2.58497 0.53205 -0.03147 1.97884 -1.98049 0.02983 0.40049 -1.58162 1.31623 -2.74496 -0.61868 2.76618 0.27792 -2.15473 2.18428 0.15063 -1.79355 1.24329 -2.84803 -0.56877 -2.48349 1.69872 2.13202 0.21730 -1.88368 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00013 -0.00054 0.00158 -0.00082 0.00002 0.00001 0.00001 0.00001 -0.00091 -0.00007 -0.00006 -0.00009 0.00088 0.00005 -0.00078 -0.00008 0.00017 0.00010 0.00001 0.00001 0.00001 0.00000 0.00000 0.00013 -0.00000 -0.00002 -0.00004 -0.00024 0.00030 0.00016 0.00005 -0.00024 0.00062 -0.00027 0.00032 0.00008 -0.00075 -0.00006 -0.00038 -0.00023 -0.00036 0.00020 0.00012 0.00028 -0.00013 -0.00002 0.00015 -0.00030 0.00007 -0.00005 -0.00001 0.00021 -0.00008 -0.00010 0.00065 -0.00023 -0.00034 -0.00003 -0.00002 -0.00011 -0.00008 0.00046 0.00009 0.00001 0.00014 -0.00014 0.00004 0.00024 -0.00023 -0.00005 -0.00015 0.00024 0.00027 -0.00070 -0.00051 -0.00063 -0.00044 -0.00024 -0.00001 -0.00034 0.00042 0.00086 0.00002 0.00046 0.00094 0.00125 0.00112 0.00144 -0.00025 0.00014 -0.00035 0.00004 0.00012 0.00024 -0.00090 -0.00033 -0.00063 -0.00055 0.00031 0.00094 0.00049 0.00013 -0.00031 -0.00067 -0.00099 0.00093 0.00088 0.00119 0.00128 0.00123 0.00154 0.00001 0.00002 -0.00013 -0.00054 0.00158 -0.00082 0.00002 0.00001 0.00001 0.00001 -0.00091 -0.00007 -0.00006 -0.00009 0.00088 0.00005 -0.00078 -0.00008 0.00017 0.00010 0.00001 0.00001 0.00001 0.00000 0.00000 0.00013 -0.00000 -0.00002 -0.00004 -0.00024 0.00030 0.00016 0.00005 -0.00024 0.00062 -0.00027 0.00032 0.00008 -0.00075 -0.00006 -0.00038 -0.00023 -0.00036 0.00020 0.00012 0.00028 -0.00013 -0.00002 0.00015 -0.00030 0.00007 -0.00005 -0.00001 0.00021 -0.00008 -0.00010 0.00065 -0.00023 -0.00034 -0.00003 -0.00002 -0.00011 -0.00008 0.00046 0.00009 0.00001 0.00014 -0.00014 0.00004 0.00024 -0.00023 -0.00005 -0.00015 0.00024 0.00027 -0.00070 -0.00051 -0.00063 -0.00044 -0.00024 -0.00001 -0.00034 0.00042 0.00086 0.00002 0.00046 0.00094 0.00125 0.00112 0.00144 -0.00025 0.00014 -0.00035 0.00004 0.00012 0.00024 -0.00090 -0.00033 -0.00063 -0.00055 0.00031 0.00094 0.00049 0.00013 -0.00031 -0.00067 -0.00099 0.00093 0.00088 0.00119 0.00128 0.00123 0.00154 1.81680 1.84836 3.22194 3.44361 2.60420 2.05107 1.81848 1.82008 1.82335 1.86587 3.18487 1.85018 1.85755 3.22792 3.41166 1.85349 2.93048 3.43783 1.92166 1.88245 1.82053 1.86938 1.82065 1.82021 1.82053 3.32774 1.85355 1.83914 1.88810 2.25635 2.04039 2.80072 1.85305 2.01204 1.96467 1.86713 1.84675 1.85699 2.75621 1.89869 2.20572 1.92465 2.73187 1.84097 1.87046 1.91848 2.22566 1.86247 2.19496 1.88345 2.13837 1.87687 1.85545 2.20127 2.15879 1.56192 2.13382 1.92210 2.08067 1.85437 1.88087 3.05411 3.15961 2.92290 2.82799 3.13549 3.02302 3.04732 3.11123 3.01612 3.07924 3.10903 3.31659 -3.04860 0.51101 2.01292 -0.41594 -1.63149 2.22283 -0.57479 -2.75402 1.29520 -2.16346 -0.21359 1.92872 -2.40460 1.48955 -1.67630 -2.58385 0.53349 -0.03172 1.97898 -1.98084 0.02987 0.40061 -1.58138 1.31533 -2.74529 -0.61931 2.76563 0.27823 -2.15380 2.18477 0.15075 -1.79386 1.24262 -2.84902 -0.56784 -2.48262 1.69991 2.13330 0.21852 -1.88214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.003502 0.000895 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.625477e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 583.0656403298 28 28 28 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) -0.0230218632 0.000000 0.961408 0.000000 0.978099 1.570941 0.000000 3.961763 4.913374 3.647357 0.000000 4.982955 5.729193 5.379842 3.682432 0.000000 7.397714 7.942340 6.636736 5.681275 8.190798 0.000000 4.288312 4.941770 3.722791 3.044132 5.177803 3.376641 0.000000 4.279177 4.813356 3.840625 3.717265 5.203115 3.747947 0.964875 0.000000 3.590669 4.510949 3.226387 1.377249 4.480395 6.401908 3.867297 4.551502 0.000000 3.180391 4.088679 3.072754 1.908857 4.083823 7.213019 4.408819 4.949241 0.979113 0.000000 5.228592 5.860619 4.596608 3.630415 5.906521 2.418661 0.987370 1.560918 4.485773 5.148260 0.000000 3.133361 3.988599 2.553772 1.897377 5.072444 5.985273 3.501429 4.174953 0.983008 1.571063 4.130993 0.000000 4.130422 4.923712 4.457908 2.894194 0.962289 7.473626 4.349998 4.415365 3.681534 3.324782 5.135365 4.187474 0.000000 3.563309 4.348726 4.001098 2.941957 1.579869 7.928196 4.699579 4.806698 3.355020 2.771148 5.558478 3.853674 0.980801 0.000000 4.423388 5.343101 4.172027 1.085811 3.262378 5.313319 2.668087 3.238372 2.458101 2.871127 3.195252 2.863274 2.548528 2.953906 0.000000 4.257555 5.154988 4.234323 1.673863 2.259124 6.111458 3.213979 3.538902 2.863523 2.939878 3.871944 3.349401 1.551155 2.103111 1.016808 0.000000 6.893104 7.503894 6.199091 4.929407 7.282860 0.963139 2.695191 3.113399 5.784015 6.566096 1.708188 5.466807 6.597663 7.102082 4.458738 5.229798 0.000000 7.597244 8.257604 6.949502 5.244833 7.407994 1.545768 3.343193 3.750889 6.213280 7.005776 2.401892 6.027006 6.815319 7.407910 4.663028 5.419434 0.963380 0.000000 2.662508 3.419717 3.147254 3.180802 3.367728 8.369566 5.170022 5.396855 2.790964 1.878635 6.071544 3.133169 2.746909 1.819266 3.743650 3.282627 7.667498 8.124460 0.000000 1.705042 2.430571 2.317819 3.435390 3.887163 8.105166 4.866308 5.000550 3.010936 2.230367 5.810779 3.037764 3.153387 2.323017 3.979043 3.597214 7.464539 8.017674 0.989224 0.000000 3.229065 3.823368 3.808256 4.034794 3.893926 9.308031 6.126188 6.343547 3.491543 2.517872 7.026803 3.858670 3.449223 2.474319 4.637435 4.147657 8.616054 9.070174 0.963444 1.575196 0.000000 4.975286 5.207660 4.036733 5.504231 8.683477 5.756401 4.930165 5.437161 4.867605 5.387475 5.119933 3.929815 7.730995 7.450815 6.152245 6.814792 5.866880 6.716327 6.554051 6.005941 7.145729 0.000000 5.309776 5.372900 4.421269 6.343768 9.365089 6.306026 5.567136 5.956037 5.698396 6.135792 5.766344 4.738959 8.405850 8.095520 6.966526 7.576173 6.494129 7.382959 7.139449 6.502023 7.688911 0.963211 0.000000 5.662161 5.952099 4.739383 5.792787 9.151632 6.102487 5.531977 6.139640 5.058348 5.633784 5.647668 4.199655 8.217430 7.921712 6.511947 7.235778 6.245594 7.029910 6.965574 6.515133 7.510880 0.963380 1.541777 0.000000 2.763766 3.359907 1.822568 3.122199 5.969467 5.224194 2.886323 3.381013 2.741022 3.154921 3.506837 1.804908 5.010944 4.770516 3.706475 4.200811 4.885240 5.661412 4.138385 3.617389 4.902585 2.741411 3.406555 3.365062 0.000000 3.460302 3.889535 2.488017 3.931341 6.940800 5.262681 3.510396 4.019855 3.414648 3.888339 3.945629 2.439048 5.984343 5.724903 4.551168 5.126456 5.095194 5.921861 4.965875 4.423549 5.656730 1.760891 2.455148 2.431262 0.980859 0.000000 3.203518 3.812294 2.343192 3.009451 5.798215 4.362789 1.963933 2.493317 3.062393 3.582545 2.556084 2.277712 4.849777 4.799848 3.326085 3.889838 3.982304 4.774131 4.534238 4.056782 5.392288 3.177607 3.835709 3.831358 0.973245 1.578572 0.000000 4.251743 5.102585 3.887590 1.676161 3.823520 4.504880 1.685843 2.272246 2.885968 3.374049 2.256692 2.963540 3.041875 3.470948 0.996099 1.647963 3.661675 3.983089 4.191081 4.198743 5.138078 5.696741 6.462811 6.149616 3.288243 4.108031 2.693146 0.000000 H19O9(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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4483,1.7896,-1.5456;-1.4817,2.413,-2.2767;-.5484,1.8156,-1.1631;-.7148,-.8797,1.2885;-3.6133,-2.5178,-.2849;4.5743,-2.2981,-.2248;1.3973,-1.3431,-.8542;1.2632,-1.5114,-1.7947;-.8867,.4156,1.7239;-1.774,.7024,1.4254;2.24,-1.7967,-.6111;-.2369,.9553,1.2211;-2.8872,-1.8883,-.3362;-3.2441,-.9834,-.2105;-.6163,-1.8543,.82;-1.5035,-2.0212,.3522;3.6677,-2.6154,-.1537;3.7113,-3.4921,.2431;-3.1937,.7886,.1981;-2.7048,1.2541,-.5249;-3.9886,1.2994,.3867;2.907,3.1734,.4217;3.2391,3.8646,-.1612;3.1527,3.4329,1.3164;.8868,1.4009,-.1192;1.6095,2.041,.0545;1.2926,.5698,-.4221;.1143,-1.7842,.1466; 0.6990756 0.5067492 0.3471644 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= 312 RedAO= T EigKep= 2.36D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 318 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.656024820505 -688.656024821 1 6.864500551835e+02 -2.782516268793e+03 8.243675703222e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8569 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818878. 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= 48828 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.63D+01 1.21D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.35D+00 1.84D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.56D-03 1.05D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.76D-05 4.41D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.06D-08 2.35D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.74D-11 5.36D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.16D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.657 1.092 76.501 0.594 -0.109 66.878 92.151 1.332 87.526 0.391 -0.717 82.120 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7048.700S Tue Aug 1 13:01:55 2023 -19.30051 -19.28138 -19.27736 -19.26781 -19.26196 -19.26114 -19.26052 -19.25482 -19.24688 -1.20877 -1.17324 -1.16063 -1.15989 -1.15608 -1.15322 -1.14200 -1.14017 -1.12818 -0.71566 -0.69565 -0.69207 -0.68697 -0.68324 -0.67766 -0.67678 -0.67365 -0.66816 -0.66131 -0.58681 -0.56474 -0.55975 -0.54753 -0.53594 -0.52783 -0.51741 -0.51374 -0.49912 -0.48021 -0.46877 -0.46359 -0.45948 -0.45920 -0.45671 -0.45422 -0.44173 -0.12717 -0.10441 -0.09705 -0.07802 -0.07260 -0.05261 -0.04500 -0.03272 -0.01625 -0.01421 -0.01262 -0.00312 -0.00236 0.00169 0.01517 0.01891 0.03186 0.03404 0.03811 0.04347 0.05596 0.05670 0.06555 0.07039 0.07471 0.07795 0.08210 0.09333 0.09679 0.09990 0.11206 0.11365 0.11794 0.12385 0.12962 0.13453 0.13774 0.14609 0.14764 0.15086 0.15874 0.16551 0.16992 0.17715 0.18783 0.19702 0.20770 0.21341 0.22787 0.26103 0.27956 0.30840 0.32333 0.33465 0.36492 0.36650 0.36977 0.37743 0.38028 0.38903 0.39616 0.40288 0.41275 0.41910 0.42996 0.45142 0.46409 0.47559 0.49356 0.51363 0.52363 0.53165 0.54553 0.56262 0.77601 0.78358 0.79499 0.79882 0.81218 0.82502 0.83481 0.83800 0.84672 0.85535 0.86571 0.87116 0.88070 0.89128 0.90296 0.91147 0.91728 0.92360 0.93672 0.94320 0.95138 0.95478 0.96665 0.98248 0.99092 1.01351 1.02915 1.05240 1.09264 1.10724 1.11618 1.12713 1.13471 1.14962 1.16338 1.17407 1.18091 1.20440 1.20603 1.22218 1.24315 1.24881 1.26113 1.27579 1.28365 1.29772 1.32807 1.33468 1.35006 1.36297 1.37205 1.38844 1.39573 1.41107 1.42737 1.43470 1.45363 1.46458 1.47018 1.50187 1.51143 1.51509 1.55274 1.55772 1.56280 1.59068 1.61524 1.62024 1.65958 1.67745 1.71258 1.75733 1.76823 1.84118 1.84637 1.88011 1.90123 1.90805 1.92568 1.94109 1.95805 2.02376 2.06364 2.08120 2.10924 2.12892 2.16169 2.18515 2.20832 2.21659 2.23417 2.24418 2.24878 2.25997 2.28391 2.34956 2.35438 2.40467 2.40712 2.42746 2.43651 2.52179 2.53701 2.54593 2.57298 2.60629 2.61901 2.63401 2.66011 2.67783 2.69474 2.76300 2.92684 2.94276 2.95563 2.96008 2.97841 2.98828 2.99371 2.99472 3.00287 3.01076 3.01890 3.02998 3.04070 3.04808 3.06500 3.09880 3.14502 3.15341 3.16331 3.16832 3.17152 3.18723 3.19936 3.20934 3.21626 3.24216 3.41925 3.53976 3.54760 3.55660 3.56442 3.57993 3.59932 3.61069 3.63332 3.69714 3.72189 3.72816 3.75569 3.76303 3.77871 3.78342 3.79592 3.81302 3.82269 4.79107 4.80718 4.82478 4.83120 4.84871 4.89077 4.89905 4.93096 5.01102 5.19038 5.22186 5.24651 5.25294 5.27966 5.29973 5.32692 5.36581 5.47965 5.48424 5.51674 5.52663 5.52967 5.53995 5.55989 5.57746 5.60286 5.68515 49.71378 49.72888 49.73572 49.75566 49.76851 49.77832 49.78885 49.79727 49.83534 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.692581 0.323709 0.380400 0.454885 0.328657 0.312640 -0.781164 0.299752 -0.588708 0.347858 0.507659 0.367013 -0.661843 0.377076 -0.599012 0.456031 -0.626698 0.310633 -0.736771 0.415118 0.334555 -0.617576 0.305820 0.302275 -0.853763 0.526525 0.365571 0.441935 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.011527 0.026248 0.126164 0.043891 0.753839 -0.003425 0.012903 -0.009480 0.038334 1.00000 1.32428678e+00 2.17714630e-01 -7.13511722e-01 8.36570088e+01 1.09179092e+00 7.65008577e+01 5.93952407e-01 -1.09386590e-01 6.68776021e+01 -1.5522 -0.0010 -0.0005 0.0003 2.1097 2.8175 15.9272 25.8929 37.1833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9196 25.8899 37.1827 42.2913 44.5770 59.4822 69.4881 80.0200 88.0658 98.5394 109.8085 119.2410 139.6110 162.6811 191.0427 193.9968 201.2624 212.4037 219.3466 239.4774 240.4713 254.6058 287.2743 296.3091 304.6107 311.7321 324.1196 332.1417 395.4037 413.4090 433.3734 444.2449 490.0383 515.0776 547.9055 602.8789 616.8194 647.8385 714.3542 770.1493 797.0594 824.2683 826.4561 877.7048 909.9301 945.7817 988.3190 1047.4173 1383.1384 1627.0667 1634.0381 1638.8970 1640.7095 1649.1105 1661.9075 1667.2313 1672.6139 1740.0869 1859.9311 1890.2591 2890.1782 3234.0571 3345.7540 3410.3299 3466.1444 3505.9776 3510.4335 3567.2369 3588.2604 3676.0806 3812.9990 3814.2351 3841.9307 3861.3248 3879.4503 3890.3913 3908.7553 3909.9062 5.2720 4.8834 4.7548 5.4688 4.7730 5.1569 3.7615 1.2468 4.2500 4.7947 1.0367 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0.000011190 0.000007952 0.000000659 -0.000001942 0.000002824 -0.000000856 -0.000000259 -0.000000515 -0.000006567 -0.000001168 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1764,1.2118,1.1811;-3.128,1.34,1.2282;-1.939,1.0274,.2503;1.6155,.2615,.5374;1.4559,-.4866,4.1395;.8237,-3.8508,-3.3017;-.0197,-2.0555,-.5691;-.6854,-2.5846,-.1132;1.2465,1.5286,.1433;.8989,1.9851,.9367;.3804,-2.6458,-1.252;.4831,1.4081,-.4641;1.0062,-.3514,3.2995;.6183,.5493,3.2902;1.7798,-.7473,.9038;1.5518,-.7167,1.8942;1.1242,-3.6617,-2.4064;1.9455,-4.1494,-2.2809;-.0593,2.0671,2.5505;-.9499,1.8526,2.1772;-.1416,2.8911,3.043;-1.6483,1.3271,-3.7648;-2.5419,1.42,-4.112;-1.0797,1.8541,-4.3366;-.9451,.6007,-1.2166;-1.2162,.8553,-2.1242;-.7477,-.3523,-1.222;1.1385,-1.3415,.4263; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1764,1.2118,1.1811;-3.128,1.34,1.2283;-1.939,1.0274,.2503;1.6155,.2615,.5374;1.4559,-.4866,4.1395;.8237,-3.8508,-3.3017;-.0197,-2.0555,-.5691;-.6854,-2.5846,-.1132;1.2465,1.5286,.1433;.8989,1.9851,.9367;.3804,-2.6458,-1.252;.4831,1.4081,-.4641;1.0062,-.3514,3.2995;.6183,.5493,3.2902;1.7798,-.7473,.9038;1.5518,-.7167,1.8942;1.1242,-3.6617,-2.4064;1.9455,-4.1494,-2.2809;-.0593,2.0671,2.5505;-.9499,1.8526,2.1772;-.1416,2.8911,3.043;-1.6483,1.3271,-3.7647;-2.5419,1.42,-4.112;-1.0797,1.8541,-4.3366;-.9451,.6007,-1.2166;-1.2162,.8553,-2.1242;-.7477,-.3523,-1.222;1.1385,-1.3415,.4263; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF190 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 321 A 312 A 312 476 321 45 45 583.0656403298 28 28 28 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) -0.0230218632 0.000000 0.961408 0.000000 0.978099 1.570941 0.000000 3.961763 4.913374 3.647357 0.000000 4.982955 5.729193 5.379842 3.682432 0.000000 7.397714 7.942340 6.636736 5.681275 8.190798 0.000000 4.288312 4.941770 3.722791 3.044132 5.177803 3.376641 0.000000 4.279177 4.813356 3.840625 3.717265 5.203115 3.747947 0.964875 0.000000 3.590669 4.510949 3.226387 1.377249 4.480395 6.401908 3.867297 4.551502 0.000000 3.180391 4.088679 3.072754 1.908857 4.083823 7.213019 4.408819 4.949241 0.979113 0.000000 5.228592 5.860619 4.596608 3.630415 5.906521 2.418661 0.987370 1.560918 4.485773 5.148260 0.000000 3.133361 3.988599 2.553772 1.897377 5.072444 5.985273 3.501429 4.174953 0.983008 1.571063 4.130993 0.000000 4.130422 4.923712 4.457908 2.894194 0.962289 7.473626 4.349998 4.415365 3.681534 3.324782 5.135365 4.187474 0.000000 3.563309 4.348726 4.001098 2.941957 1.579869 7.928196 4.699579 4.806698 3.355020 2.771148 5.558478 3.853674 0.980801 0.000000 4.423388 5.343101 4.172027 1.085811 3.262378 5.313319 2.668087 3.238372 2.458101 2.871127 3.195252 2.863274 2.548528 2.953906 0.000000 4.257555 5.154988 4.234323 1.673863 2.259124 6.111458 3.213979 3.538902 2.863523 2.939878 3.871944 3.349401 1.551155 2.103111 1.016808 0.000000 6.893104 7.503894 6.199091 4.929407 7.282860 0.963139 2.695191 3.113399 5.784015 6.566096 1.708188 5.466807 6.597663 7.102082 4.458738 5.229798 0.000000 7.597244 8.257604 6.949502 5.244833 7.407994 1.545768 3.343193 3.750889 6.213280 7.005776 2.401892 6.027006 6.815319 7.407910 4.663028 5.419434 0.963380 0.000000 2.662508 3.419717 3.147254 3.180802 3.367728 8.369566 5.170022 5.396855 2.790964 1.878635 6.071544 3.133169 2.746909 1.819266 3.743650 3.282627 7.667498 8.124460 0.000000 1.705042 2.430571 2.317819 3.435390 3.887163 8.105166 4.866308 5.000550 3.010936 2.230367 5.810779 3.037764 3.153387 2.323017 3.979043 3.597214 7.464539 8.017674 0.989224 0.000000 3.229065 3.823368 3.808256 4.034794 3.893926 9.308031 6.126188 6.343547 3.491543 2.517872 7.026803 3.858670 3.449223 2.474319 4.637435 4.147657 8.616054 9.070174 0.963444 1.575196 0.000000 4.975286 5.207660 4.036733 5.504231 8.683477 5.756401 4.930165 5.437161 4.867605 5.387475 5.119933 3.929815 7.730995 7.450815 6.152245 6.814792 5.866880 6.716327 6.554051 6.005941 7.145729 0.000000 5.309776 5.372900 4.421269 6.343768 9.365089 6.306026 5.567136 5.956037 5.698396 6.135792 5.766344 4.738959 8.405850 8.095520 6.966526 7.576173 6.494129 7.382959 7.139449 6.502023 7.688911 0.963211 0.000000 5.662161 5.952099 4.739383 5.792787 9.151632 6.102487 5.531977 6.139640 5.058348 5.633784 5.647668 4.199655 8.217430 7.921712 6.511947 7.235778 6.245594 7.029910 6.965574 6.515133 7.510880 0.963380 1.541777 0.000000 2.763766 3.359907 1.822568 3.122199 5.969467 5.224194 2.886323 3.381013 2.741022 3.154921 3.506837 1.804908 5.010944 4.770516 3.706475 4.200811 4.885240 5.661412 4.138385 3.617389 4.902585 2.741411 3.406555 3.365062 0.000000 3.460302 3.889535 2.488017 3.931341 6.940800 5.262681 3.510396 4.019855 3.414648 3.888339 3.945629 2.439048 5.984343 5.724903 4.551168 5.126456 5.095194 5.921861 4.965875 4.423549 5.656730 1.760891 2.455148 2.431262 0.980859 0.000000 3.203518 3.812294 2.343192 3.009451 5.798215 4.362789 1.963933 2.493317 3.062393 3.582545 2.556084 2.277712 4.849777 4.799848 3.326085 3.889838 3.982304 4.774131 4.534238 4.056782 5.392288 3.177607 3.835709 3.831358 0.973245 1.578572 0.000000 4.251743 5.102585 3.887590 1.676161 3.823520 4.504880 1.685843 2.272246 2.885968 3.374049 2.256692 2.963540 3.041875 3.470948 0.996099 1.647963 3.661675 3.983089 4.191081 4.198743 5.138078 5.696741 6.462811 6.149616 3.288243 4.108031 2.693146 0.000000 H19O9(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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4483,1.7896,-1.5456;-1.4817,2.413,-2.2767;-.5484,1.8156,-1.1631;-.7148,-.8797,1.2885;-3.6133,-2.5178,-.2849;4.5743,-2.2981,-.2248;1.3973,-1.3431,-.8542;1.2632,-1.5114,-1.7947;-.8867,.4156,1.7239;-1.774,.7024,1.4254;2.24,-1.7967,-.6111;-.2369,.9553,1.2211;-2.8872,-1.8883,-.3362;-3.2441,-.9834,-.2105;-.6163,-1.8543,.82;-1.5035,-2.0212,.3522;3.6677,-2.6154,-.1537;3.7113,-3.4921,.2431;-3.1937,.7886,.1981;-2.7048,1.2541,-.5249;-3.9886,1.2994,.3867;2.907,3.1734,.4217;3.2391,3.8646,-.1612;3.1527,3.4329,1.3164;.8868,1.4009,-.1192;1.6095,2.041,.0545;1.2926,.5698,-.4221;.1143,-1.7842,.1466; 0.6990756 0.5067492 0.3471644 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= 312 RedAO= T EigKep= 2.36D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 318 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.656024820506 -688.656024821 1 6.864500424819e+02 -2.782516266779e+03 8.243675810102e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT83.400S Tue Aug 1 13:02:06 2023 -19.30051 -19.28138 -19.27736 -19.26781 -19.26196 -19.26114 -19.26052 -19.25482 -19.24688 -1.20877 -1.17324 -1.16063 -1.15989 -1.15608 -1.15322 -1.14200 -1.14017 -1.12818 -0.71566 -0.69565 -0.69207 -0.68697 -0.68324 -0.67766 -0.67678 -0.67365 -0.66816 -0.66131 -0.58681 -0.56474 -0.55975 -0.54753 -0.53594 -0.52783 -0.51741 -0.51374 -0.49912 -0.48021 -0.46877 -0.46359 -0.45948 -0.45920 -0.45671 -0.45422 -0.44173 -0.12717 -0.10441 -0.09705 -0.07802 -0.07260 -0.05261 -0.04500 -0.03272 -0.01625 -0.01421 -0.01262 -0.00312 -0.00236 0.00169 0.01517 0.01891 0.03186 0.03404 0.03811 0.04347 0.05596 0.05670 0.06555 0.07039 0.07471 0.07795 0.08210 0.09333 0.09679 0.09990 0.11206 0.11365 0.11794 0.12385 0.12962 0.13453 0.13774 0.14609 0.14764 0.15086 0.15874 0.16551 0.16992 0.17715 0.18783 0.19702 0.20770 0.21341 0.22787 0.26103 0.27956 0.30840 0.32333 0.33465 0.36492 0.36650 0.36977 0.37743 0.38028 0.38903 0.39616 0.40288 0.41275 0.41910 0.42996 0.45142 0.46410 0.47559 0.49356 0.51363 0.52363 0.53165 0.54553 0.56262 0.77601 0.78358 0.79499 0.79882 0.81218 0.82502 0.83481 0.83800 0.84672 0.85535 0.86571 0.87116 0.88070 0.89128 0.90296 0.91147 0.91728 0.92360 0.93672 0.94320 0.95138 0.95478 0.96665 0.98248 0.99092 1.01351 1.02915 1.05240 1.09264 1.10724 1.11618 1.12713 1.13471 1.14962 1.16338 1.17407 1.18091 1.20440 1.20603 1.22218 1.24315 1.24881 1.26113 1.27579 1.28365 1.29772 1.32807 1.33468 1.35006 1.36297 1.37205 1.38844 1.39573 1.41107 1.42737 1.43470 1.45363 1.46458 1.47018 1.50187 1.51143 1.51509 1.55274 1.55772 1.56280 1.59068 1.61524 1.62024 1.65958 1.67745 1.71258 1.75733 1.76823 1.84118 1.84637 1.88011 1.90123 1.90805 1.92568 1.94109 1.95805 2.02376 2.06364 2.08120 2.10924 2.12892 2.16169 2.18515 2.20832 2.21659 2.23417 2.24418 2.24878 2.25997 2.28391 2.34956 2.35438 2.40467 2.40712 2.42746 2.43651 2.52179 2.53701 2.54593 2.57298 2.60629 2.61901 2.63401 2.66011 2.67783 2.69474 2.76300 2.92684 2.94276 2.95563 2.96008 2.97841 2.98828 2.99371 2.99472 3.00287 3.01076 3.01890 3.02998 3.04070 3.04808 3.06500 3.09880 3.14502 3.15341 3.16331 3.16832 3.17152 3.18723 3.19936 3.20934 3.21626 3.24216 3.41925 3.53976 3.54760 3.55660 3.56442 3.57993 3.59932 3.61069 3.63332 3.69714 3.72189 3.72816 3.75569 3.76303 3.77871 3.78342 3.79592 3.81302 3.82269 4.79107 4.80718 4.82478 4.83120 4.84871 4.89077 4.89905 4.93096 5.01102 5.19038 5.22186 5.24651 5.25294 5.27966 5.29973 5.32692 5.36582 5.47965 5.48424 5.51674 5.52663 5.52967 5.53995 5.55989 5.57746 5.60286 5.68515 49.71378 49.72888 49.73572 49.75566 49.76851 49.77832 49.78885 49.79727 49.83534 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.692581 0.323709 0.380400 0.454885 0.328657 0.312640 -0.781164 0.299752 -0.588707 0.347858 0.507659 0.367013 -0.661843 0.377076 -0.599012 0.456031 -0.626698 0.310633 -0.736771 0.415118 0.334555 -0.617576 0.305820 0.302275 -0.853762 0.526525 0.365571 0.441935 1.00000 3.3660 0.5534 -1.8136 3.8633 5.7633 -13.5326 -54.1535 -0.8006 1.1503 -0.0297 26.4042 7.1083 -33.5126 -0.8006 1.1503 -0.0297 48.5540 30.4400 -24.2177 87.4316 -25.5541 13.5998 11.6190 21.1914 -3.8316 12.2256 -728.9770 -749.5000 -318.0810 -122.7459 7.8517 130.5326 -21.6045 23.6130 -11.9742 62.0128 -350.9500 -209.3793 19.8692 75.4368 3.5996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF190 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6560248 RMSD=2.635e-09 Dipole=-0.7985196,-0.7602704,-1.0462255 Quadrupole=-15.0422076,0.7777405,14.2644671,-12.1401704,7.3439634,10.0818703 PG=C01 [X(H19O9)] 0 -2.1763558771 1.211839884 1.181092564 0 -3.1280197496 1.3399680319 1.2282498224 0 -1.9389694291 1.0274019218 0.250335589 0 1.6155001816 0.2615384992 0.5374135976 0 1.4558593974 -0.4865611956 4.1395192542 0 0.8237379447 -3.8508030618 -3.3016811143 0 -0.0196963033 -2.0554741553 -0.5690780674 0 -0.6853881531 -2.5846311327 -0.1131935574 0 1.2464611337 1.5285569452 0.1433475121 0 0.8988951329 1.9851367178 0.9366912776 0 0.3804094251 -2.6457955414 -1.2519650798 0 0.4830857849 1.4080794097 -0.4641459135 0 1.0062060556 -0.3514360525 3.2995471957 0 0.6182710061 0.5493358178 3.2901970612 0 1.7797979125 -0.7473154156 0.9037531955 0 1.5517916824 -0.7166770312 1.8941938602 0 1.124188237 -3.6617131798 -2.4063533877 0 1.9454998498 -4.1493823994 -2.2809460675 0 -0.0592557894 2.0670936246 2.550536949 0 -0.9498907698 1.8526455361 2.1772455704 0 -0.1415548417 2.8910862871 3.0429678492 0 -1.6483213002 1.3270967475 -3.7647504898 0 -2.5419464047 1.4200154324 -4.1119906082 0 -1.0796962276 1.8541282052 -4.3365940506 0 -0.9450810482 0.6006990138 -1.2165880278 0 -1.2162486421 0.8553363111 -2.1241739693 0 -0.7476534718 -0.3522960111 -1.2219920305 0 1.1384986991 -1.3414731912 0.4263383875 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1764,1.2118,1.1811;-3.128,1.34,1.2283;-1.939,1.0274,.2503;1.6155,.2615,.5374;1.4559,-.4866,4.1395;.8237,-3.8508,-3.3017;-.0197,-2.0555,-.5691;-.6854,-2.5846,-.1132;1.2465,1.5286,.1433;.8989,1.9851,.9367;.3804,-2.6458,-1.252;.4831,1.4081,-.4641;1.0062,-.3514,3.2995;.6183,.5493,3.2902;1.7798,-.7473,.9038;1.5518,-.7167,1.8942;1.1242,-3.6617,-2.4064;1.9455,-4.1494,-2.2809;-.0593,2.0671,2.5505;-.9499,1.8526,2.1772;-.1416,2.8911,3.043;-1.6483,1.3271,-3.7647;-2.5419,1.42,-4.112;-1.0797,1.8541,-4.3366;-.9451,.6007,-1.2166;-1.2162,.8553,-2.1242;-.7477,-.3523,-1.222;1.1385,-1.3415,.4263; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF190 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 321 A 312 A 312 476 321 45 45 583.0656403298 28 28 28 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) -0.0230218632 0.000000 0.961408 0.000000 0.978099 1.570941 0.000000 3.961763 4.913374 3.647357 0.000000 4.982955 5.729193 5.379842 3.682432 0.000000 7.397714 7.942340 6.636736 5.681275 8.190798 0.000000 4.288312 4.941770 3.722791 3.044132 5.177803 3.376641 0.000000 4.279177 4.813356 3.840625 3.717265 5.203115 3.747947 0.964875 0.000000 3.590669 4.510949 3.226387 1.377249 4.480395 6.401908 3.867297 4.551502 0.000000 3.180391 4.088679 3.072754 1.908857 4.083823 7.213019 4.408819 4.949241 0.979113 0.000000 5.228592 5.860619 4.596608 3.630415 5.906521 2.418661 0.987370 1.560918 4.485773 5.148260 0.000000 3.133361 3.988599 2.553772 1.897377 5.072444 5.985273 3.501429 4.174953 0.983008 1.571063 4.130993 0.000000 4.130422 4.923712 4.457908 2.894194 0.962289 7.473626 4.349998 4.415365 3.681534 3.324782 5.135365 4.187474 0.000000 3.563309 4.348726 4.001098 2.941957 1.579869 7.928196 4.699579 4.806698 3.355020 2.771148 5.558478 3.853674 0.980801 0.000000 4.423388 5.343101 4.172027 1.085811 3.262378 5.313319 2.668087 3.238372 2.458101 2.871127 3.195252 2.863274 2.548528 2.953906 0.000000 4.257555 5.154988 4.234323 1.673863 2.259124 6.111458 3.213979 3.538902 2.863523 2.939878 3.871944 3.349401 1.551155 2.103111 1.016808 0.000000 6.893104 7.503894 6.199091 4.929407 7.282860 0.963139 2.695191 3.113399 5.784015 6.566096 1.708188 5.466807 6.597663 7.102082 4.458738 5.229798 0.000000 7.597244 8.257604 6.949502 5.244833 7.407994 1.545768 3.343193 3.750889 6.213280 7.005776 2.401892 6.027006 6.815319 7.407910 4.663028 5.419434 0.963380 0.000000 2.662508 3.419717 3.147254 3.180802 3.367728 8.369566 5.170022 5.396855 2.790964 1.878635 6.071544 3.133169 2.746909 1.819266 3.743650 3.282627 7.667498 8.124460 0.000000 1.705042 2.430571 2.317819 3.435390 3.887163 8.105166 4.866308 5.000550 3.010936 2.230367 5.810779 3.037764 3.153387 2.323017 3.979043 3.597214 7.464539 8.017674 0.989224 0.000000 3.229065 3.823368 3.808256 4.034794 3.893926 9.308031 6.126188 6.343547 3.491543 2.517872 7.026803 3.858670 3.449223 2.474319 4.637435 4.147657 8.616054 9.070174 0.963444 1.575196 0.000000 4.975286 5.207660 4.036733 5.504231 8.683477 5.756401 4.930165 5.437161 4.867605 5.387475 5.119933 3.929815 7.730995 7.450815 6.152245 6.814792 5.866880 6.716327 6.554051 6.005941 7.145729 0.000000 5.309776 5.372900 4.421269 6.343768 9.365089 6.306026 5.567136 5.956037 5.698396 6.135792 5.766344 4.738959 8.405850 8.095520 6.966526 7.576173 6.494129 7.382959 7.139449 6.502023 7.688911 0.963211 0.000000 5.662161 5.952099 4.739383 5.792787 9.151632 6.102487 5.531977 6.139640 5.058348 5.633784 5.647668 4.199655 8.217430 7.921712 6.511947 7.235778 6.245594 7.029910 6.965574 6.515133 7.510880 0.963380 1.541777 0.000000 2.763766 3.359907 1.822568 3.122199 5.969467 5.224194 2.886323 3.381013 2.741022 3.154921 3.506837 1.804908 5.010944 4.770516 3.706475 4.200811 4.885240 5.661412 4.138385 3.617389 4.902585 2.741411 3.406555 3.365062 0.000000 3.460302 3.889535 2.488017 3.931341 6.940800 5.262681 3.510396 4.019855 3.414648 3.888339 3.945629 2.439048 5.984343 5.724903 4.551168 5.126456 5.095194 5.921861 4.965875 4.423549 5.656730 1.760891 2.455148 2.431262 0.980859 0.000000 3.203518 3.812294 2.343192 3.009451 5.798215 4.362789 1.963933 2.493317 3.062393 3.582545 2.556084 2.277712 4.849777 4.799848 3.326085 3.889838 3.982304 4.774131 4.534238 4.056782 5.392288 3.177607 3.835709 3.831358 0.973245 1.578572 0.000000 4.251743 5.102585 3.887590 1.676161 3.823520 4.504880 1.685843 2.272246 2.885968 3.374049 2.256692 2.963540 3.041875 3.470948 0.996099 1.647963 3.661675 3.983089 4.191081 4.198743 5.138078 5.696741 6.462811 6.149616 3.288243 4.108031 2.693146 0.000000 H19O9(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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4483,1.7896,-1.5456;-1.4817,2.413,-2.2767;-.5484,1.8156,-1.1631;-.7148,-.8797,1.2885;-3.6133,-2.5178,-.2849;4.5743,-2.2981,-.2248;1.3973,-1.3431,-.8542;1.2632,-1.5114,-1.7947;-.8867,.4156,1.7239;-1.774,.7024,1.4254;2.24,-1.7967,-.6111;-.2369,.9553,1.2211;-2.8872,-1.8883,-.3362;-3.2441,-.9834,-.2105;-.6163,-1.8543,.82;-1.5035,-2.0212,.3522;3.6677,-2.6154,-.1537;3.7113,-3.4921,.2431;-3.1937,.7886,.1981;-2.7048,1.2541,-.5249;-3.9886,1.2994,.3867;2.907,3.1734,.4217;3.2391,3.8646,-.1612;3.1527,3.4329,1.3164;.8868,1.4009,-.1192;1.6095,2.041,.0545;1.2926,.5698,-.4221;.1143,-1.7842,.1466; 0.6990756 0.5067492 0.3471644 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= 312 RedAO= T EigKep= 2.36D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 318 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.656024820506 -688.656024821 1 6.864500424819e+02 -2.782516266779e+03 8.243675810102e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1786S Tue Aug 1 13:06:20 2023 -19.30051 -19.28138 -19.27736 -19.26781 -19.26196 -19.26114 -19.26052 -19.25482 -19.24688 -1.20877 -1.17324 -1.16063 -1.15989 -1.15608 -1.15322 -1.14200 -1.14017 -1.12818 -0.71566 -0.69565 -0.69207 -0.68697 -0.68324 -0.67766 -0.67678 -0.67365 -0.66816 -0.66131 -0.58681 -0.56474 -0.55975 -0.54753 -0.53594 -0.52783 -0.51741 -0.51374 -0.49912 -0.48021 -0.46877 -0.46359 -0.45948 -0.45920 -0.45671 -0.45422 -0.44173 -0.12717 -0.10441 -0.09705 -0.07802 -0.07260 -0.05261 -0.04500 -0.03272 -0.01625 -0.01421 -0.01262 -0.00312 -0.00236 0.00169 0.01517 0.01891 0.03186 0.03404 0.03811 0.04347 0.05596 0.05670 0.06555 0.07039 0.07471 0.07795 0.08210 0.09333 0.09679 0.09990 0.11206 0.11365 0.11794 0.12385 0.12962 0.13453 0.13774 0.14609 0.14764 0.15086 0.15874 0.16551 0.16992 0.17715 0.18783 0.19702 0.20770 0.21341 0.22787 0.26103 0.27956 0.30840 0.32333 0.33465 0.36492 0.36650 0.36977 0.37743 0.38028 0.38903 0.39616 0.40288 0.41275 0.41910 0.42996 0.45142 0.46410 0.47559 0.49356 0.51363 0.52363 0.53165 0.54553 0.56262 0.77601 0.78358 0.79499 0.79882 0.81218 0.82502 0.83481 0.83800 0.84672 0.85535 0.86571 0.87116 0.88070 0.89128 0.90296 0.91147 0.91728 0.92360 0.93672 0.94320 0.95138 0.95478 0.96665 0.98248 0.99092 1.01351 1.02915 1.05240 1.09264 1.10724 1.11618 1.12713 1.13471 1.14962 1.16338 1.17407 1.18091 1.20440 1.20603 1.22218 1.24315 1.24881 1.26113 1.27579 1.28365 1.29772 1.32807 1.33468 1.35006 1.36297 1.37205 1.38844 1.39573 1.41107 1.42737 1.43470 1.45363 1.46458 1.47018 1.50187 1.51143 1.51509 1.55274 1.55772 1.56280 1.59068 1.61524 1.62024 1.65958 1.67745 1.71258 1.75733 1.76823 1.84118 1.84637 1.88011 1.90123 1.90805 1.92568 1.94109 1.95805 2.02376 2.06364 2.08120 2.10924 2.12892 2.16169 2.18515 2.20832 2.21659 2.23417 2.24418 2.24878 2.25997 2.28391 2.34956 2.35438 2.40467 2.40712 2.42746 2.43651 2.52179 2.53701 2.54593 2.57298 2.60629 2.61901 2.63401 2.66011 2.67783 2.69474 2.76300 2.92684 2.94276 2.95563 2.96008 2.97841 2.98828 2.99371 2.99472 3.00287 3.01076 3.01890 3.02998 3.04070 3.04808 3.06500 3.09880 3.14502 3.15341 3.16331 3.16832 3.17152 3.18723 3.19936 3.20934 3.21626 3.24216 3.41925 3.53976 3.54760 3.55660 3.56442 3.57993 3.59932 3.61069 3.63332 3.69714 3.72189 3.72816 3.75569 3.76303 3.77871 3.78342 3.79592 3.81302 3.82269 4.79107 4.80718 4.82478 4.83120 4.84871 4.89077 4.89905 4.93096 5.01102 5.19038 5.22186 5.24651 5.25294 5.27966 5.29973 5.32692 5.36582 5.47965 5.48424 5.51674 5.52663 5.52967 5.53995 5.55989 5.57746 5.60286 5.68515 49.71378 49.72888 49.73572 49.75566 49.76851 49.77832 49.78885 49.79727 49.83534 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.692581 0.323709 0.380400 0.454885 0.328657 0.312640 -0.781164 0.299752 -0.588707 0.347858 0.507659 0.367013 -0.661843 0.377076 -0.599012 0.456031 -0.626698 0.310633 -0.736771 0.415118 0.334555 -0.617576 0.305820 0.302275 -0.853762 0.526525 0.365571 0.441935 1.00000 3.3660 0.5534 -1.8136 3.8633 5.7633 -13.5326 -54.1535 -0.8006 1.1503 -0.0297 26.4042 7.1083 -33.5126 -0.8006 1.1503 -0.0297 48.5540 30.4400 -24.2177 87.4316 -25.5541 13.5998 11.6190 21.1914 -3.8316 12.2256 -728.9770 -749.5000 -318.0810 -122.7459 7.8517 130.5326 -21.6045 23.6130 -11.9742 62.0128 -350.9500 -209.3793 19.8692 75.4368 3.5996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF190 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6560248 RMSD=2.635e-09 Dipole=-0.7985196,-0.7602704,-1.0462255 Quadrupole=-15.0422076,0.7777405,14.2644671,-12.1401704,7.3439634,10.0818703 PG=C01 [X(H19O9)] 0 -2.1763558771 1.211839884 1.181092564 0 -3.1280197496 1.3399680319 1.2282498224 0 -1.9389694291 1.0274019218 0.250335589 0 1.6155001816 0.2615384992 0.5374135976 0 1.4558593974 -0.4865611956 4.1395192542 0 0.8237379447 -3.8508030618 -3.3016811143 0 -0.0196963033 -2.0554741553 -0.5690780674 0 -0.6853881531 -2.5846311327 -0.1131935574 0 1.2464611337 1.5285569452 0.1433475121 0 0.8988951329 1.9851367178 0.9366912776 0 0.3804094251 -2.6457955414 -1.2519650798 0 0.4830857849 1.4080794097 -0.4641459135 0 1.0062060556 -0.3514360525 3.2995471957 0 0.6182710061 0.5493358178 3.2901970612 0 1.7797979125 -0.7473154156 0.9037531955 0 1.5517916824 -0.7166770312 1.8941938602 0 1.124188237 -3.6617131798 -2.4063533877 0 1.9454998498 -4.1493823994 -2.2809460675 0 -0.0592557894 2.0670936246 2.550536949 0 -0.9498907698 1.8526455361 2.1772455704 0 -0.1415548417 2.8910862871 3.0429678492 0 -1.6483213002 1.3270967475 -3.7647504898 0 -2.5419464047 1.4200154324 -4.1119906082 0 -1.0796962276 1.8541282052 -4.3365940506 0 -0.9450810482 0.6006990138 -1.2165880278 0 -1.2162486421 0.8553363111 -2.1241739693 0 -0.7476534718 -0.3522960111 -1.2219920305 0 1.1384986991 -1.3414731912 0.4263383875 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1764,1.2118,1.1811;-3.128,1.34,1.2283;-1.939,1.0274,.2503;1.6155,.2615,.5374;1.4559,-.4866,4.1395;.8237,-3.8508,-3.3017;-.0197,-2.0555,-.5691;-.6854,-2.5846,-.1132;1.2465,1.5286,.1433;.8989,1.9851,.9367;.3804,-2.6458,-1.252;.4831,1.4081,-.4641;1.0062,-.3514,3.2995;.6183,.5493,3.2902;1.7798,-.7473,.9038;1.5518,-.7167,1.8942;1.1242,-3.6617,-2.4064;1.9455,-4.1494,-2.2809;-.0593,2.0671,2.5505;-.9499,1.8526,2.1772;-.1416,2.8911,3.043;-1.6483,1.3271,-3.7647;-2.5419,1.42,-4.112;-1.0797,1.8541,-4.3366;-.9451,.6007,-1.2166;-1.2162,.8553,-2.1242;-.7477,-.3523,-1.222;1.1385,-1.3415,.4263; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF190 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 576 A 522 A 522 731 576 45 45 583.0656403298 28 28 28 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) -0.0230218632 0.000000 0.961408 0.000000 0.978099 1.570941 0.000000 3.961763 4.913374 3.647357 0.000000 4.982955 5.729193 5.379842 3.682432 0.000000 7.397714 7.942340 6.636736 5.681275 8.190798 0.000000 4.288312 4.941770 3.722791 3.044132 5.177803 3.376641 0.000000 4.279177 4.813356 3.840625 3.717265 5.203115 3.747947 0.964875 0.000000 3.590669 4.510949 3.226387 1.377249 4.480395 6.401908 3.867297 4.551502 0.000000 3.180391 4.088679 3.072754 1.908857 4.083823 7.213019 4.408819 4.949241 0.979113 0.000000 5.228592 5.860619 4.596608 3.630415 5.906521 2.418661 0.987370 1.560918 4.485773 5.148260 0.000000 3.133361 3.988599 2.553772 1.897377 5.072444 5.985273 3.501429 4.174953 0.983008 1.571063 4.130993 0.000000 4.130422 4.923712 4.457908 2.894194 0.962289 7.473626 4.349998 4.415365 3.681534 3.324782 5.135365 4.187474 0.000000 3.563309 4.348726 4.001098 2.941957 1.579869 7.928196 4.699579 4.806698 3.355020 2.771148 5.558478 3.853674 0.980801 0.000000 4.423388 5.343101 4.172027 1.085811 3.262378 5.313319 2.668087 3.238372 2.458101 2.871127 3.195252 2.863274 2.548528 2.953906 0.000000 4.257555 5.154988 4.234323 1.673863 2.259124 6.111458 3.213979 3.538902 2.863523 2.939878 3.871944 3.349401 1.551155 2.103111 1.016808 0.000000 6.893104 7.503894 6.199091 4.929407 7.282860 0.963139 2.695191 3.113399 5.784015 6.566096 1.708188 5.466807 6.597663 7.102082 4.458738 5.229798 0.000000 7.597244 8.257604 6.949502 5.244833 7.407994 1.545768 3.343193 3.750889 6.213280 7.005776 2.401892 6.027006 6.815319 7.407910 4.663028 5.419434 0.963380 0.000000 2.662508 3.419717 3.147254 3.180802 3.367728 8.369566 5.170022 5.396855 2.790964 1.878635 6.071544 3.133169 2.746909 1.819266 3.743650 3.282627 7.667498 8.124460 0.000000 1.705042 2.430571 2.317819 3.435390 3.887163 8.105166 4.866308 5.000550 3.010936 2.230367 5.810779 3.037764 3.153387 2.323017 3.979043 3.597214 7.464539 8.017674 0.989224 0.000000 3.229065 3.823368 3.808256 4.034794 3.893926 9.308031 6.126188 6.343547 3.491543 2.517872 7.026803 3.858670 3.449223 2.474319 4.637435 4.147657 8.616054 9.070174 0.963444 1.575196 0.000000 4.975286 5.207660 4.036733 5.504231 8.683477 5.756401 4.930165 5.437161 4.867605 5.387475 5.119933 3.929815 7.730995 7.450815 6.152245 6.814792 5.866880 6.716327 6.554051 6.005941 7.145729 0.000000 5.309776 5.372900 4.421269 6.343768 9.365089 6.306026 5.567136 5.956037 5.698396 6.135792 5.766344 4.738959 8.405850 8.095520 6.966526 7.576173 6.494129 7.382959 7.139449 6.502023 7.688911 0.963211 0.000000 5.662161 5.952099 4.739383 5.792787 9.151632 6.102487 5.531977 6.139640 5.058348 5.633784 5.647668 4.199655 8.217430 7.921712 6.511947 7.235778 6.245594 7.029910 6.965574 6.515133 7.510880 0.963380 1.541777 0.000000 2.763766 3.359907 1.822568 3.122199 5.969467 5.224194 2.886323 3.381013 2.741022 3.154921 3.506837 1.804908 5.010944 4.770516 3.706475 4.200811 4.885240 5.661412 4.138385 3.617389 4.902585 2.741411 3.406555 3.365062 0.000000 3.460302 3.889535 2.488017 3.931341 6.940800 5.262681 3.510396 4.019855 3.414648 3.888339 3.945629 2.439048 5.984343 5.724903 4.551168 5.126456 5.095194 5.921861 4.965875 4.423549 5.656730 1.760891 2.455148 2.431262 0.980859 0.000000 3.203518 3.812294 2.343192 3.009451 5.798215 4.362789 1.963933 2.493317 3.062393 3.582545 2.556084 2.277712 4.849777 4.799848 3.326085 3.889838 3.982304 4.774131 4.534238 4.056782 5.392288 3.177607 3.835709 3.831358 0.973245 1.578572 0.000000 4.251743 5.102585 3.887590 1.676161 3.823520 4.504880 1.685843 2.272246 2.885968 3.374049 2.256692 2.963540 3.041875 3.470948 0.996099 1.647963 3.661675 3.983089 4.191081 4.198743 5.138078 5.696741 6.462811 6.149616 3.288243 4.108031 2.693146 0.000000 H19O9(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 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4483,1.7896,-1.5456;-1.4817,2.413,-2.2767;-.5484,1.8156,-1.1631;-.7148,-.8797,1.2885;-3.6133,-2.5178,-.2849;4.5743,-2.2981,-.2248;1.3973,-1.3431,-.8542;1.2632,-1.5114,-1.7947;-.8867,.4156,1.7239;-1.774,.7024,1.4254;2.24,-1.7967,-.6111;-.2369,.9553,1.2211;-2.8872,-1.8883,-.3362;-3.2441,-.9834,-.2105;-.6163,-1.8543,.82;-1.5035,-2.0212,.3522;3.6677,-2.6154,-.1537;3.7113,-3.4921,.2431;-3.1937,.7886,.1981;-2.7048,1.2541,-.5249;-3.9886,1.2994,.3867;2.907,3.1734,.4217;3.2391,3.8646,-.1612;3.1527,3.4329,1.3164;.8868,1.4009,-.1192;1.6095,2.041,.0545;1.2926,.5698,-.4221;.1143,-1.7842,.1466; 0.6990756 0.5067492 0.3471644 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= 522 RedAO= T EigKep= 1.54D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 562 561 561 561 562 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.663811794468 -688.682809003056 -0.018997208587 -688.682900448560 -0.000091445505 -688.682952096678 -0.000051648117 -688.682964976446 -0.000012879769 -688.682965155873 -0.000000179426 -688.682965228679 -0.000000072806 -688.682965230307 -0.000000001628 -688.682965230387 -0.000000000080 -688.682965230 9 6.863801610551e+02 -2.782525435370e+03 8.244196906178e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1990.500S Tue Aug 1 13:10:30 2023 -19.30106 -19.28127 -19.27700 -19.26707 -19.26227 -19.26200 -19.25981 -19.25468 -19.24642 -1.20810 -1.17239 -1.15948 -1.15874 -1.15467 -1.15242 -1.14096 -1.13914 -1.12686 -0.71490 -0.69512 -0.69140 -0.68558 -0.68214 -0.67678 -0.67506 -0.67254 -0.66741 -0.65992 -0.58699 -0.56484 -0.56006 -0.54745 -0.53667 -0.52782 -0.51800 -0.51392 -0.49947 -0.48061 -0.46960 -0.46400 -0.46029 -0.45987 -0.45728 -0.45498 -0.44207 -0.12818 -0.10505 -0.09762 -0.07861 -0.07389 -0.05378 -0.04635 -0.03437 -0.01727 -0.01536 -0.01362 -0.00401 -0.00305 0.00102 0.01408 0.01820 0.03071 0.03237 0.03662 0.04208 0.05342 0.05501 0.06336 0.06863 0.07316 0.07536 0.08095 0.08965 0.09474 0.09699 0.10790 0.11106 0.11413 0.12022 0.12638 0.13046 0.13425 0.14137 0.14302 0.14694 0.15522 0.16115 0.16655 0.17402 0.18209 0.19058 0.19832 0.20104 0.21876 0.24958 0.26254 0.28742 0.30372 0.31184 0.32894 0.34236 0.35027 0.35434 0.35968 0.36816 0.37249 0.37926 0.38103 0.38918 0.39662 0.39948 0.40747 0.41912 0.44680 0.44877 0.45494 0.46352 0.48365 0.48946 0.49093 0.49725 0.51194 0.52142 0.53679 0.54363 0.55335 0.56098 0.57033 0.58090 0.59478 0.60291 0.61452 0.61615 0.62300 0.62935 0.64088 0.65489 0.66583 0.66961 0.67712 0.68662 0.69726 0.70837 0.71790 0.73516 0.74034 0.74493 0.74993 0.75645 0.76055 0.77086 0.77879 0.79196 0.80442 0.80823 0.82058 0.82342 0.83194 0.83448 0.84124 0.84839 0.85320 0.86154 0.87248 0.88297 0.89100 0.89459 0.90348 0.90732 0.92153 0.93201 0.94118 0.95037 0.96402 0.96743 0.97693 0.98714 0.98871 0.99295 0.99655 1.00076 1.01447 1.01464 1.03134 1.03536 1.03957 1.04220 1.04546 1.05235 1.05974 1.06870 1.07507 1.08831 1.10110 1.11851 1.13210 1.14282 1.14866 1.15033 1.17292 1.18280 1.19568 1.20060 1.21660 1.22522 1.24050 1.24504 1.25729 1.26588 1.27965 1.28868 1.30632 1.32510 1.33005 1.34331 1.35557 1.36434 1.38156 1.39492 1.39652 1.40651 1.41668 1.42723 1.43168 1.44013 1.44697 1.45749 1.46512 1.48431 1.50285 1.53250 1.55852 1.57172 1.58606 1.59780 1.62031 1.63757 1.65618 1.68044 1.68884 1.74423 1.75467 1.78160 1.81088 1.83348 1.91513 1.93473 1.96695 1.98482 2.02311 2.03390 2.05165 2.07892 2.10014 2.13573 2.17061 2.19813 2.55216 2.55692 2.58486 2.59079 2.59361 2.59967 2.61848 2.63097 2.64601 2.66261 2.68393 2.71813 2.72886 2.76020 2.77824 2.81953 2.83672 2.88566 2.89680 2.91110 2.91828 2.94516 2.97007 3.02262 3.04394 3.07552 3.08203 3.09438 3.09997 3.11041 3.12569 3.13567 3.14320 3.15863 3.16614 3.19178 3.19447 3.20129 3.20463 3.20838 3.21924 3.23382 3.24574 3.25398 3.27783 3.28127 3.29322 3.30564 3.31422 3.31985 3.32233 3.32903 3.34589 3.34999 3.36691 3.37280 3.38014 3.39126 3.40821 3.41857 3.42511 3.44183 3.45305 3.47443 3.55663 3.56084 3.64951 3.65958 3.69057 3.72131 3.75719 3.77065 3.78027 3.81029 3.84008 3.85611 3.86069 3.86773 3.87844 3.88114 3.91399 3.92498 3.95347 3.97281 3.98577 4.01201 4.01924 4.02580 4.05818 4.08035 4.09305 4.09536 4.12662 4.14287 4.16320 4.21156 4.21827 4.23847 4.25115 4.27332 4.27569 4.32240 4.43643 4.44251 4.44593 4.50215 4.50551 4.52990 4.53607 4.58439 4.60290 4.65025 4.65963 4.68343 4.70284 4.71199 4.72759 4.74259 4.74853 4.75921 4.78019 4.84134 4.88739 4.89245 4.93783 4.94284 4.95404 4.96416 5.01636 5.02347 5.03190 5.03806 5.06236 5.07042 5.07424 5.08241 5.08516 5.09608 5.10473 5.10922 5.11494 5.12552 5.14492 5.15483 5.16004 5.19732 5.20714 5.21374 5.23047 5.23695 5.25557 5.25953 5.26835 5.28906 5.31453 5.31884 5.32118 5.32436 5.32839 5.34046 5.35987 5.36903 5.37317 5.39196 5.39695 5.41783 5.42445 5.43116 5.44062 5.44873 5.45157 5.45687 5.46601 5.47624 5.49736 5.51228 5.52186 5.53031 5.56443 5.56798 5.61092 5.63160 5.63699 5.64948 5.65452 5.66120 5.67410 5.68150 5.70384 5.72618 5.74060 5.76901 6.55709 6.66216 6.79955 6.81337 6.82190 6.83772 6.85018 6.85718 6.87122 6.87747 6.88317 6.88669 6.89144 6.91275 6.91881 6.93253 6.94150 6.98329 7.03387 14.18780 14.20114 14.20477 14.22099 14.22577 14.22830 14.23257 14.23833 14.24659 14.25271 14.26214 14.26440 14.28403 14.29079 14.29873 14.30622 14.31151 14.32061 14.33651 14.33969 14.34261 14.35451 14.35918 14.36673 14.37532 14.39040 14.40360 14.52401 14.52764 14.53329 14.54259 14.55358 14.56059 14.57736 14.58130 14.70294 14.77728 14.90257 14.90793 14.91936 14.92425 14.93023 14.95319 14.95754 14.95960 49.83346 49.84339 49.86461 49.87205 49.89182 49.89701 49.90349 49.93809 49.96337 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.642708 0.255650 0.392004 0.597514 0.262945 0.252784 -0.765804 0.268091 -0.647215 0.333137 0.502920 0.377492 -0.633348 0.382426 -0.765126 0.521064 -0.503934 0.251136 -0.691131 0.438925 0.279588 -0.507297 0.252132 0.248316 -0.824157 0.492500 0.369437 0.502661 1.00000 3.2480 0.3565 -1.6803 3.6742 4.7494 -14.2336 -53.4542 -0.6622 1.0612 -0.0248 25.7288 6.7459 -32.4747 -0.6622 1.0612 -0.0248 46.4706 27.1640 -22.6765 84.2109 -25.0173 12.9625 10.6990 20.4163 -3.7707 11.6234 -754.4980 -762.6735 -313.1581 -118.4946 5.1606 127.4174 -23.2951 22.8258 -11.1660 46.5439 -349.5776 -209.0226 19.8902 73.1779 3.6578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF190 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6829652 RMSD=8.194e-09 Dipole=-0.7082864,-0.7729923,-0.9951783 Quadrupole=-14.6019248,0.6767404,13.9251844,-11.6824829,7.1767143,9.8024921 PG=C01 [X(H19O9)] 0 -2.1763558771 1.211839884 1.181092564 0 -3.1280197496 1.3399680319 1.2282498224 0 -1.9389694291 1.0274019218 0.250335589 0 1.6155001816 0.2615384992 0.5374135976 0 1.4558593974 -0.4865611956 4.1395192542 0 0.8237379447 -3.8508030618 -3.3016811143 0 -0.0196963033 -2.0554741553 -0.5690780674 0 -0.6853881531 -2.5846311327 -0.1131935574 0 1.2464611337 1.5285569452 0.1433475121 0 0.8988951329 1.9851367178 0.9366912776 0 0.3804094251 -2.6457955414 -1.2519650798 0 0.4830857849 1.4080794097 -0.4641459135 0 1.0062060556 -0.3514360525 3.2995471957 0 0.6182710061 0.5493358178 3.2901970612 0 1.7797979125 -0.7473154156 0.9037531955 0 1.5517916824 -0.7166770312 1.8941938602 0 1.124188237 -3.6617131798 -2.4063533877 0 1.9454998498 -4.1493823994 -2.2809460675 0 -0.0592557894 2.0670936246 2.550536949 0 -0.9498907698 1.8526455361 2.1772455704 0 -0.1415548417 2.8910862871 3.0429678492 0 -1.6483213002 1.3270967475 -3.7647504898 0 -2.5419464047 1.4200154324 -4.1119906082 0 -1.0796962276 1.8541282052 -4.3365940506 0 -0.9450810482 0.6006990138 -1.2165880278 0 -1.2162486421 0.8553363111 -2.1241739693 0 -0.7476534718 -0.3522960111 -1.2219920305 0 1.1384986991 -1.3414731912 0.4263383875