Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization basicity/ CONF28 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:-2.3473,-1.264,-.549;-2.6353,-.3393,-.3292;-3.138,-1.7758,-.7368;2.132,1.179,.5772;.951,-2.0591,.0445;-1.2293,-1.7696,.5768;-2.7714,1.2627,.0035;-3.5599,1.7878,-.1463;1.3382,1.7863,.8255;.7856,1.3029,1.5495;-2.0234,1.7551,-.3647;.7464,1.9366,.01;1.6237,-1.9094,-.6526;1.9667,-2.7701,-.9069;3.1391,.1351,.2834;2.7476,-.6742,-.107;-.4491,-1.9472,1.1643;-.6652,-2.7239,1.6878;-.0407,.4707,2.4522;.1813,.4238,3.3849;-.2077,-.4363,2.1263;-.2073,-.3534,-2.2807;.5125,-.9147,-1.9549;-1.0207,-.7873,-1.982;-.2181,1.9721,-1.1848;-.0887,2.6806,-1.8222;-.1854,1.0964,-1.6856;3.9555,.3394,-.178; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228769/Gau-22000.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228769/" 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/ CONF28 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 2 4 4 5 5 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9931 0.9605 1.6652 1.6418 1.0299 1.4799 0.9802 1.7963 0.9927 0.9591 0.9683 1.0311 1.0188 1.4799 1.5359 0.9608 1.7568 0.9802 0.9598 0.9613 1.8073 0.9599 0.9781 0.9692 0.9691 1.5673 0.9618 1.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 8 4 4 10 5 5 14 4 4 16 13 5 5 5 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 6 6 8 11 11 10 12 12 14 16 16 16 28 28 15 6 18 21 18 21 21 20 21 21 24 27 27 26 27 27 107.4965 109.1407 121.5411 124.8022 110.8032 107.2866 107.8188 109.9796 108.6606 107.2458 108.9956 118.9285 112.9337 121.6126 108.9035 163.6929 104.7593 117.6727 106.2464 106.8657 105.6934 114.5588 119.4046 114.4303 108.534 105.0996 113.4369 107.9919 116.6231 110.2187 107.8129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 9 13 1 9 9 17 22 1 9 13 1 9 9 17 22 2 4 5 6 10 12 21 27 2 4 5 6 10 12 21 27 7 15 17 17 19 25 19 25 7 15 17 17 19 25 19 25 4 1 4 9 5 5 7 2 4 1 4 9 5 5 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.1477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.7104 170.9705 170.2826 172.8937 172.9496 172.5889 173.3968 177.0304 185.068 168.6024 185.0282 182.8637 176.7869 190.4024 175.539 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 D41 D42 3 3 6 6 2 2 2 3 3 3 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 16 16 16 5 14 4 28 5 5 6 6 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 17 17 17 17 17 17 22 22 22 22 7 7 7 7 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 25 25 25 25 8 11 8 11 5 18 21 5 18 21 16 28 16 28 20 21 20 21 26 27 26 27 6 18 21 6 18 21 15 15 13 13 10 20 10 20 10 20 12 26 12 26 -15.3828 -145.056 -151.5979 78.7289 -113.2023 120.6215 -3.8399 118.8335 -7.3427 -131.8041 64.0609 -163.1199 -51.7319 81.0873 81.8147 -48.4603 -161.3864 68.3386 -90.7692 32.8853 153.936 -82.4095 -102.977 15.7756 147.5097 122.46 -118.7873 12.9468 -42.574 -165.8382 -13.2476 -151.5358 24.6388 -111.5687 -84.4005 139.392 157.2049 20.9974 -11.9632 118.1538 102.2138 -127.6692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 628.4970235325 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= 2.26D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 81 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00176 0.00257 0.00358 0.00431 0.00473 0.00640 0.00657 0.00817 0.01130 0.01169 0.01454 0.01558 0.01710 0.01966 0.02121 0.02217 0.02445 0.02737 0.02907 0.03110 0.03171 0.03546 0.03670 0.03808 0.04099 0.04474 0.04570 0.05173 0.05267 0.05577 0.06067 0.06483 0.06915 0.07094 0.07757 0.08365 0.08717 0.09394 0.09630 0.10234 0.10669 0.10978 0.11692 0.12056 0.12819 0.13399 0.13613 0.14172 0.15348 0.16439 0.16695 0.17889 0.18784 0.33664 0.39400 0.42703 0.43096 0.43990 0.47179 0.48714 0.49457 0.50122 0.51792 0.52980 0.54234 0.54810 0.54905 0.55258 0.55362 0.55422 0.56100 0.56302 0.57462 0.62104 1.16160 2.77159 3.12469 -1.31689901e-07 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 A46 A47 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 D41 D42 1.85346 1.82182 3.39643 3.45945 1.93210 2.86063 1.85339 3.45467 1.85800 1.82241 1.85228 1.97725 1.89535 2.76494 3.11320 1.82203 3.38791 1.85167 1.81828 1.82282 3.53597 1.84223 1.84655 1.83816 1.83669 3.04850 1.82273 1.89789 1.87529 1.94236 2.16061 2.13949 1.91073 1.87344 1.90533 1.90568 1.84847 1.87214 2.01243 2.08760 2.03936 2.20462 1.91328 2.80943 1.90265 2.10109 1.79364 1.87203 1.74083 2.01886 1.89597 2.01148 1.85139 1.84743 2.10967 1.95945 2.08801 1.81215 1.88750 2.77317 2.99714 2.92752 2.79180 3.10879 2.91387 2.89193 2.95979 3.13299 3.12292 2.88552 3.18267 3.27767 2.94627 3.27763 3.00185 0.19463 -2.05486 -2.29438 1.73931 -1.95779 1.93424 -0.15821 2.01158 -0.37958 -2.47202 0.67710 -1.88572 -1.28933 2.43103 -2.42378 -0.38609 -0.40495 1.63274 -1.53078 0.59569 2.78140 -1.37532 -1.66144 0.53264 2.83066 2.11035 -1.97875 0.31926 -1.18530 2.82436 0.35733 3.01495 0.12039 2.11364 -1.81074 0.18250 2.49164 -1.79830 -0.24861 2.02342 1.87843 -2.13272 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00007 -0.00014 0.00003 -0.00004 0.00001 -0.00029 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00011 0.00018 -0.00000 0.00017 -0.00001 -0.00000 -0.00001 0.00024 0.00004 -0.00002 -0.00000 0.00001 -0.00046 -0.00000 0.00009 0.00003 0.00016 0.00003 -0.00010 0.00004 -0.00002 -0.00023 -0.00020 -0.00010 -0.00001 -0.00006 -0.00005 0.00010 -0.00033 -0.00002 -0.00045 0.00024 0.00010 -0.00028 0.00013 0.00022 -0.00035 -0.00025 0.00017 -0.00007 -0.00003 -0.00021 -0.00008 -0.00027 0.00015 0.00009 -0.00011 0.00028 0.00026 -0.00052 -0.00009 0.00001 0.00015 0.00006 -0.00008 0.00003 0.00014 0.00010 0.00019 0.00024 -0.00010 0.00030 0.00027 0.00037 -0.00008 0.00003 0.00024 -0.00036 -0.00006 -0.00013 -0.00073 -0.00043 -0.00056 -0.00009 -0.00033 0.00014 0.00030 0.00008 -0.00014 -0.00036 -0.00024 -0.00022 0.00010 0.00012 0.00018 0.00071 -0.00005 0.00042 0.00095 0.00019 -0.00169 -0.00154 0.00202 0.00148 -0.00002 -0.00024 -0.00029 -0.00051 -0.00050 -0.00073 -0.00013 -0.00028 -0.00036 -0.00051 -0.00000 -0.00001 0.00007 0.00007 -0.00001 0.00000 -0.00001 0.00007 -0.00001 -0.00000 -0.00001 -0.00005 0.00001 0.00002 -0.00008 -0.00000 -0.00019 0.00003 0.00001 -0.00000 0.00008 -0.00003 -0.00002 0.00000 -0.00000 0.00013 -0.00000 -0.00003 -0.00003 -0.00020 0.00007 -0.00004 -0.00006 -0.00004 0.00013 -0.00000 0.00002 -0.00003 -0.00001 0.00006 0.00005 -0.00008 -0.00008 -0.00032 0.00011 0.00008 0.00002 -0.00003 0.00006 -0.00024 0.00001 -0.00016 -0.00004 0.00003 -0.00006 0.00001 0.00002 0.00015 -0.00005 0.00015 0.00004 0.00015 -0.00006 0.00017 -0.00012 0.00003 0.00013 -0.00003 0.00002 -0.00014 0.00009 -0.00016 -0.00011 0.00011 -0.00019 -0.00002 0.00015 0.00016 0.00033 0.00008 -0.00010 0.00012 0.00031 0.00013 0.00035 -0.00012 0.00014 -0.00021 0.00005 0.00002 -0.00006 0.00014 0.00006 0.00004 0.00013 -0.00008 0.00001 0.00035 0.00045 0.00025 0.00021 0.00031 0.00010 0.00001 0.00000 -0.00007 -0.00029 0.00014 0.00006 0.00001 -0.00007 0.00005 -0.00002 0.00014 0.00017 0.00013 0.00016 0.00000 -0.00000 -0.00000 -0.00007 0.00002 -0.00004 0.00001 -0.00022 -0.00002 -0.00001 0.00001 -0.00004 -0.00000 0.00013 0.00010 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00031 0.00001 -0.00003 0.00000 0.00001 -0.00034 -0.00001 0.00006 -0.00000 -0.00005 0.00009 -0.00014 -0.00001 -0.00006 -0.00009 -0.00021 -0.00009 -0.00004 -0.00007 0.00001 0.00015 -0.00041 -0.00010 -0.00077 0.00035 0.00018 -0.00027 0.00011 0.00028 -0.00059 -0.00024 0.00001 -0.00012 -0.00000 -0.00027 -0.00008 -0.00025 0.00029 0.00004 0.00003 0.00032 0.00041 -0.00058 0.00008 -0.00011 0.00017 0.00019 -0.00012 0.00005 0.00001 0.00019 0.00003 0.00013 0.00001 0.00010 0.00025 0.00052 0.00008 0.00035 0.00033 -0.00045 0.00007 0.00018 -0.00060 -0.00008 -0.00068 0.00005 -0.00054 0.00019 0.00032 0.00002 0.00000 -0.00030 -0.00020 -0.00009 0.00002 0.00013 0.00053 0.00116 0.00020 0.00063 0.00126 0.00030 -0.00167 -0.00154 0.00195 0.00119 0.00012 -0.00018 -0.00028 -0.00058 -0.00045 -0.00075 0.00001 -0.00011 -0.00023 -0.00035 1.85347 1.82182 3.39643 3.45938 1.93211 2.86058 1.85339 3.45445 1.85798 1.82240 1.85229 1.97721 1.89535 2.76507 3.11329 1.82203 3.38788 1.85170 1.81829 1.82280 3.53629 1.84224 1.84651 1.83816 1.83670 3.04817 1.82272 1.89795 1.87529 1.94231 2.16070 2.13935 1.91072 1.87338 1.90524 1.90547 1.84838 1.87210 2.01236 2.08761 2.03951 2.20421 1.91318 2.80866 1.90300 2.10127 1.79337 1.87214 1.74111 2.01827 1.89573 2.01149 1.85127 1.84743 2.10940 1.95937 2.08775 1.81244 1.88754 2.77321 2.99746 2.92793 2.79122 3.10887 2.91375 2.89210 2.95998 3.13287 3.12297 2.88552 3.18286 3.27770 2.94641 3.27764 3.00196 0.19488 -2.05434 -2.29430 1.73967 -1.95747 1.93379 -0.15814 2.01176 -0.38017 -2.47210 0.67642 -1.88567 -1.28987 2.43122 -2.42346 -0.38608 -0.40494 1.63244 -1.53097 0.59560 2.78142 -1.37519 -1.66090 0.53380 2.83086 2.11098 -1.97750 0.31956 -1.18697 2.82282 0.35927 3.01614 0.12052 2.11346 -1.81103 0.18191 2.49119 -1.79905 -0.24860 2.02331 1.87820 -2.13308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.000819 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.523986e-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 2 4 4 5 5 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9808 0.9641 1.7973 1.8307 1.0224 1.5138 0.9808 1.8281 0.9832 0.9644 0.9802 1.0463 1.003 1.4631 1.6474 0.9642 1.7928 0.9799 0.9622 0.9646 1.8712 0.9749 0.9771 0.9727 0.9719 1.6132 0.9645 1.0043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 2 2 8 4 4 10 5 5 14 4 4 16 13 5 5 5 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 6 6 8 11 11 10 12 12 14 16 16 16 28 28 15 6 18 21 18 21 21 20 21 21 24 27 27 26 27 27 107.4464 111.2891 123.7936 122.5839 109.477 107.3403 109.1672 109.1873 105.9093 107.2657 115.3037 119.6105 116.8465 126.3153 109.6229 160.9685 109.014 120.3836 102.7678 107.2594 99.7421 115.6722 108.6308 115.2494 106.0766 105.8499 120.8754 112.2681 119.634 103.8286 108.146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 9 13 1 9 9 17 22 1 9 13 1 9 9 17 2 4 5 6 10 12 21 27 2 4 5 6 10 12 21 7 15 17 17 19 25 19 25 7 15 17 17 19 25 19 4 1 4 9 5 5 7 2 4 1 4 9 5 5 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 158.8912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.7235 167.7347 159.9582 178.1207 166.9522 165.6955 169.5834 179.5069 178.93 165.3279 182.3536 187.7968 168.8089 187.7944 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 D41 3 3 6 6 2 2 2 3 3 3 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 16 16 16 5 14 4 28 5 5 6 6 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 17 17 17 17 17 17 22 22 22 7 7 7 7 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 25 25 25 8 11 8 11 5 18 21 5 18 21 16 28 16 28 20 21 20 21 26 27 26 27 6 18 21 6 18 21 15 15 13 13 10 20 10 20 10 20 12 26 12 11.1514 -117.7351 -131.4582 99.6552 -112.1732 110.8237 -9.0646 115.255 -21.7481 -141.6364 38.7952 -108.0438 -73.8732 139.2878 -138.8722 -22.1215 -23.2018 93.5489 -87.707 34.1306 159.3626 -78.7998 -95.1932 30.5182 162.185 120.9143 -113.3743 18.2925 -67.9124 161.8238 20.4733 172.7442 6.8981 121.1025 -103.748 10.4564 142.7606 -103.035 -14.244 115.9335 107.6264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0260584763 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:-2.3473,-1.264,-.549;-2.6353,-.3393,-.3292;-3.138,-1.7758,-.7368;2.132,1.179,.5772;.951,-2.0591,.0445;-1.2293,-1.7697,.5768;-2.7714,1.2626,.0035;-3.5599,1.7878,-.1463;1.3382,1.7863,.8255;.7856,1.3029,1.5495;-2.0234,1.7551,-.3647;.7464,1.9366,.01;1.6237,-1.9094,-.6526;1.9667,-2.7701,-.9069;3.1391,.1351,.2834;2.7476,-.6742,-.107;-.4491,-1.9472,1.1643;-.6652,-2.7239,1.6878;-.0407,.4707,2.4522;.1813,.4238,3.3849;-.2077,-.4363,2.1263;-.2073,-.3534,-2.2807;.5126,-.9147,-1.9549;-1.0207,-.7873,-1.982;-.2181,1.9721,-1.1848;-.0887,2.6806,-1.8222;-.1854,1.0964,-1.6856;3.9555,.3394,-.178; 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0.8254168 0.6898540 0.5719536 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= 321 321 321 321 321 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= 2.16D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 5.49593914e-02 8.14959016e-01 2.57193373e-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 0.003174857 0.000678033 -0.001339551 -0.001602840 0.000054665 0.000041211 -0.002464557 -0.001864036 -0.000838359 -0.001652341 0.001397078 0.000541455 -0.001683050 -0.001505594 0.001996289 -0.001516715 -0.000960547 -0.000468705 0.001087523 -0.002221407 0.000841479 -0.003190683 0.002301862 0.000271371 -0.000460222 0.000391672 0.000684420 0.001279558 0.001199391 -0.001631705 0.003334274 0.002820818 -0.001666080 0.001019987 -0.000070175 0.001097285 -0.000272801 0.003990982 -0.001494420 0.001192812 -0.003075242 -0.000925972 -0.000104007 0.000907820 0.000705104 -0.000186568 -0.002134794 -0.001233322 0.002573428 0.002632112 -0.000507234 -0.000602736 -0.002580761 0.001920308 -0.000059310 0.001039896 -0.000697599 -0.000272388 -0.000015537 0.003504560 -0.000659917 -0.002705842 -0.000118917 0.000109412 0.001558638 -0.000309196 0.002682840 -0.002602505 0.000685244 -0.002929761 -0.002454113 0.001022549 -0.002314341 0.000308357 0.001577210 -0.000100668 0.002295512 -0.001881702 0.000233288 0.000490756 -0.001011946 0.003384928 0.000122962 -0.000763777 0.003990982 0.001697728 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.668127599802 -688.668128721872 -0.000001122070 -688.668128713522 0.000000008350 -688.668128744815 -0.000000031294 -688.668128745035 -0.000000000219 -688.668128745119 -0.000000000084 -688.668128745106 0.000000000012 -688.668128745 7 6.864471907290e+02 -2.883632576084e+03 8.742049709174e+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) PT34851.700S Tue Aug 1 13:05:58 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 -0.756990 0.417615 0.338411 0.478842 0.358809 0.417086 -0.627190 0.326280 -0.619560 0.457774 0.337279 0.471296 -0.681653 0.325593 -0.660648 0.386576 -0.717811 0.318973 -0.647137 0.327092 0.375959 -0.596776 0.342077 0.320335 -0.782795 0.326197 0.444938 0.319428 1.00000 -19.31603 -19.28959 -19.28914 -19.28683 -19.28397 -19.28376 -19.27643 -19.27169 -19.25601 -1.22412 -1.18614 -1.17975 -1.17339 -1.16946 -1.16917 -1.16031 -1.15666 -1.14172 -0.72842 -0.71608 -0.70881 -0.70549 -0.69958 -0.69589 -0.69306 -0.69085 -0.68222 -0.66840 -0.59569 -0.58463 -0.56862 -0.56516 -0.55737 -0.54551 -0.53756 -0.53123 -0.51719 -0.48903 -0.48643 -0.48581 -0.48079 -0.47842 -0.47226 -0.46839 -0.45449 -0.14261 -0.11135 -0.10322 -0.08250 -0.07915 -0.07367 -0.04387 -0.03383 -0.02634 -0.02457 -0.01284 -0.00856 -0.00514 0.00130 0.01756 0.02157 0.02844 0.03116 0.03587 0.04274 0.04901 0.05170 0.06387 0.07101 0.08527 0.08538 0.08806 0.09489 0.09754 0.10088 0.10836 0.10948 0.11378 0.11811 0.12335 0.12599 0.12937 0.13279 0.14626 0.15443 0.15869 0.16726 0.16901 0.17666 0.19261 0.21022 0.21652 0.24471 0.26550 0.28031 0.29293 0.30951 0.31874 0.32594 0.33649 0.37250 0.37439 0.38491 0.38673 0.40536 0.41352 0.41887 0.42718 0.43971 0.44084 0.45207 0.46146 0.47324 0.47718 0.49929 0.50474 0.51889 0.55053 0.55447 0.76666 0.77110 0.78045 0.78747 0.80572 0.81917 0.83693 0.84837 0.85152 0.85949 0.87011 0.87921 0.88896 0.89155 0.89983 0.90835 0.91304 0.92014 0.92756 0.93021 0.93342 0.94608 0.95348 0.97105 0.97614 0.99842 1.01730 1.04987 1.07082 1.11234 1.12208 1.13017 1.14115 1.14542 1.15687 1.16561 1.17743 1.20427 1.20752 1.21827 1.22803 1.24058 1.26773 1.26791 1.28872 1.30746 1.33349 1.34590 1.35765 1.36760 1.38393 1.40006 1.40876 1.41821 1.44019 1.44227 1.45674 1.47441 1.47834 1.49778 1.52254 1.53063 1.56132 1.57008 1.59362 1.61531 1.63570 1.64783 1.66041 1.66574 1.68511 1.73913 1.76671 1.87693 1.88227 1.88763 1.88920 1.89435 1.90272 2.03023 2.03891 2.04692 2.09442 2.11333 2.12228 2.13532 2.14327 2.14967 2.15706 2.19195 2.21516 2.22608 2.25732 2.33318 2.36824 2.37719 2.39011 2.41361 2.42267 2.45770 2.48177 2.49566 2.51605 2.52245 2.55485 2.59449 2.61839 2.64394 2.65124 2.68682 2.70730 2.75322 2.92163 2.93002 2.94318 2.94535 2.95732 2.97026 2.98378 2.98993 3.00108 3.00191 3.01024 3.03384 3.03656 3.05722 3.06946 3.07305 3.13014 3.13671 3.14959 3.15085 3.16053 3.18193 3.18462 3.19226 3.21066 3.23547 3.46159 3.53660 3.54451 3.54878 3.55804 3.57830 3.58378 3.59651 3.63178 3.68576 3.72411 3.74002 3.74319 3.75438 3.76148 3.76419 3.78755 3.79460 3.80928 4.80457 4.84122 4.84824 4.86934 4.87479 4.88060 4.89464 4.90028 4.97949 5.17257 5.20521 5.25016 5.26098 5.27686 5.29822 5.33770 5.35997 5.49126 5.50033 5.50216 5.51313 5.52867 5.53922 5.55902 5.57014 5.58589 5.66788 49.72024 49.75031 49.75276 49.76168 49.76653 49.77066 49.78506 49.79648 49.81051 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 -0.704817 0.369767 0.346244 0.495126 0.371120 0.373981 -0.695207 0.347459 -0.573929 0.459320 0.355374 0.406112 -0.693110 0.327264 -0.688812 0.389593 -0.707961 0.337528 -0.621649 0.332655 0.372536 -0.628296 0.344518 0.330711 -0.766672 0.347443 0.437255 0.336450 1.00000 5.56274083e-01 9.13479559e-01 -1.33542695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4139 2.3218 -0.3394 2.7396 -17.6789 -28.0846 -56.7817 -4.8855 -0.8626 6.9924 16.5029 6.0971 -22.6000 -4.8855 -0.8626 6.9924 -5.9643 34.4766 -2.6792 14.9333 8.9640 3.1613 5.0971 5.5530 -12.1930 3.7389 -522.3538 -632.8359 -599.1352 -20.1297 -34.7537 -54.4021 88.1222 -0.7292 67.4579 -200.3834 -266.2119 -152.4573 -57.4107 17.2206 -6.9585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6681287 1.966E-9 1.549E-5 11.5551969,5.3301724,-16.8853693,-4.3579112,-0.3902869,-4.9668406 C01 [X(H19O9)] -0.6383048 -0.8588555 -0.1290491 -0.000019831 -0.000014044 -0.000018586 0.000015099 -0.000015705 0.000010796 0.000001626 0.000008199 -0.000001888 -0.000008371 0.000007316 -0.000012347 0.000009397 0.000007775 0.000005029 -0.000001089 0.000006492 0.000022885 0.000007850 0.000009628 0.000003181 0.000005326 0.000002764 -0.000000799 -0.000003301 -0.000021867 0.000029914 0.000004802 0.000009415 -0.000021316 -0.000010137 -0.000004340 -0.000000201 -0.000002243 0.000004650 -0.000003572 -0.000001776 0.000022156 -0.000007886 -0.000007292 0.000000542 0.000000601 -0.000028309 0.000047645 -0.000015086 0.000037245 -0.000053741 0.000022374 0.000001207 -0.000026247 -0.000041168 -0.000005046 0.000019101 0.000013085 -0.000007127 0.000000064 0.000002192 0.000006414 -0.000008357 0.000002088 0.000000904 0.000017650 0.000010046 -0.000001011 -0.000025835 -0.000006699 0.000003927 0.000008150 0.000000263 -0.000002707 0.000004140 -0.000002360 0.000029403 -0.000013013 0.000007428 -0.000009070 -0.000005165 -0.000001283 -0.000013000 0.000024807 0.000006228 -0.000002890 -0.000012179 -0.000002919 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:-2.3989,-1.2755,-.462;-2.6353,-.3734,-.1582;-3.2107,-1.7025,-.7588;2.1803,1.2192,.4998;1.0514,-2.2469,.0774;-1.2109,-2.0464,.6447;-2.4068,1.3477,.4224;-3.1482,1.9278,.6322;1.401,1.8178,.782;.7504,1.2702,1.3916;-1.827,1.8296,-.204;.8692,2.0712,-.0298;1.6977,-2.0166,-.6234;2.0394,-2.8444,-.9808;3.1803,.1996,-.0022;2.8348,-.693,-.2121;-.3999,-2.1704,1.1865;-.5775,-2.8866,1.8077;-.2821,.5025,2.0882;-1.1561,.8014,1.7765;-.2567,-.4627,1.9377;-.1823,-.3598,-2.0211;.5645,-.9251,-1.7587;-.983,-.8206,-1.7193;-.2769,2.1113,-1.2125;-.2273,2.7838,-1.9021;-.2031,1.2097,-1.6489;4.106,.1361,.2526; Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization basicity/ CONF28 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:-2.3989,-1.2755,-.462;-2.6353,-.3734,-.1582;-3.2107,-1.7025,-.7588;2.1803,1.2192,.4998;1.0514,-2.2469,.0774;-1.2109,-2.0464,.6447;-2.4068,1.3477,.4224;-3.1482,1.9278,.6322;1.401,1.8178,.782;.7504,1.2702,1.3916;-1.827,1.8296,-.204;.8692,2.0712,-.0298;1.6977,-2.0166,-.6234;2.0394,-2.8444,-.9808;3.1803,.1996,-.0022;2.8348,-.693,-.2121;-.3999,-2.1704,1.1865;-.5775,-2.8866,1.8077;-.2821,.5025,2.0882;-1.1561,.8014,1.7765;-.2567,-.4627,1.9377;-.1822,-.3598,-2.0211;.5645,-.9251,-1.7587;-.983,-.8206,-1.7193;-.2769,2.1113,-1.2125;-.2273,2.7838,-1.9021;-.2031,1.2097,-1.6489;4.106,.1361,.2526; Optimization basicity/ CONF28 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/CONF28/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 2 4 4 5 5 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9808 0.9641 1.7973 1.8307 1.0224 1.5138 0.9808 1.8281 0.9832 0.9644 0.9802 1.0463 1.003 1.4631 1.6474 0.9642 1.7928 0.9799 0.9622 0.9646 1.8712 0.9749 0.9771 0.9727 0.9719 1.6132 0.9645 1.0043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 8 4 4 10 5 5 14 4 4 16 13 5 5 5 6 6 18 10 10 20 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 3 6 6 8 11 11 10 12 12 14 16 16 16 28 28 15 6 18 21 18 21 21 20 21 21 24 27 27 26 27 27 107.4464 111.2891 123.7936 122.5839 109.477 107.3403 109.1672 109.1873 105.9093 107.2657 115.3037 119.6105 116.8465 126.3153 109.6229 160.9685 109.014 120.3836 102.7678 107.2594 99.7421 115.6722 108.6308 115.2494 106.0766 105.8499 120.8754 112.2681 119.634 103.8286 108.146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 9 13 1 9 9 17 22 1 9 13 1 9 9 17 22 2 4 5 6 10 12 21 27 2 4 5 6 10 12 21 27 7 15 17 17 19 25 19 25 7 15 17 17 19 25 19 25 4 1 4 9 5 5 7 2 4 1 4 9 5 5 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 158.8912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7235 167.7347 159.9582 178.1207 166.9522 165.6955 169.5834 179.5069 178.93 165.3279 182.3536 187.7968 168.8089 187.7944 171.9935 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 D41 D42 3 3 6 6 2 2 2 3 3 3 10 10 12 12 4 4 12 12 4 4 10 10 14 14 14 16 16 16 5 14 4 28 5 5 6 6 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 17 17 17 17 17 17 22 22 22 22 7 7 7 7 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 25 25 25 25 8 11 8 11 5 18 21 5 18 21 16 28 16 28 20 21 20 21 26 27 26 27 6 18 21 6 18 21 15 15 13 13 10 20 10 20 10 20 12 26 12 26 11.1514 -117.7351 -131.4582 99.6552 -112.1732 110.8237 -9.0646 115.255 -21.7481 -141.6364 38.7952 -108.0438 -73.8732 139.2878 -138.8722 -22.1215 -23.2018 93.5489 -87.707 34.1306 159.3626 -78.7998 -95.1932 30.5182 162.185 120.9143 -113.3743 18.2925 -67.9124 161.8238 20.4733 172.7442 6.8981 121.1025 -103.748 10.4564 142.7606 -103.035 -14.244 115.9335 107.6264 -122.1961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00122 0.00166 0.00231 0.00276 0.00320 0.00377 0.00494 0.00573 0.00633 0.00663 0.00701 0.00863 0.00896 0.00970 0.01033 0.01061 0.01167 0.01237 0.01278 0.01306 0.01468 0.01593 0.01642 0.01737 0.01758 0.01843 0.01901 0.02182 0.02214 0.02295 0.02490 0.02568 0.02880 0.03091 0.03168 0.03464 0.03723 0.03973 0.04217 0.04598 0.04870 0.05661 0.06066 0.06508 0.06635 0.07221 0.08156 0.08514 0.08936 0.09544 0.09771 0.11327 0.13263 0.28277 0.32237 0.35909 0.40565 0.41098 0.42330 0.44667 0.45974 0.46687 0.47314 0.47875 0.48690 0.48735 0.50567 0.51584 0.53137 0.53269 0.53319 0.53374 0.53630 0.54057 1.20671 1.63102 2.19762 Angle between quadratic step and forces= 67.72 degrees. 1 2 3 0.00084582 0.00000536 0.00000000 0.00000578 0.00000079 0.00000079 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 A46 A47 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 D41 D42 1.85346 1.82182 3.39643 3.45945 1.93210 2.86063 1.85339 3.45467 1.85800 1.82241 1.85228 1.97725 1.89535 2.76494 3.11320 1.82203 3.38791 1.85167 1.81828 1.82282 3.53597 1.84223 1.84655 1.83816 1.83669 3.04850 1.82273 1.89789 1.87529 1.94236 2.16061 2.13949 1.91073 1.87344 1.90533 1.90568 1.84847 1.87214 2.01243 2.08760 2.03936 2.20462 1.91328 2.80943 1.90265 2.10109 1.79364 1.87203 1.74083 2.01886 1.89597 2.01148 1.85139 1.84743 2.10967 1.95945 2.08801 1.81215 1.88750 2.77317 2.99714 2.92752 2.79180 3.10879 2.91387 2.89193 2.95979 3.13299 3.12292 2.88552 3.18267 3.27767 2.94627 3.27763 3.00185 0.19463 -2.05486 -2.29438 1.73931 -1.95779 1.93424 -0.15821 2.01158 -0.37958 -2.47202 0.67710 -1.88572 -1.28933 2.43103 -2.42378 -0.38609 -0.40495 1.63274 -1.53078 0.59569 2.78140 -1.37532 -1.66144 0.53264 2.83066 2.11035 -1.97875 0.31926 -1.18530 2.82436 0.35733 3.01495 0.12039 2.11364 -1.81074 0.18250 2.49164 -1.79830 -0.24861 2.02342 1.87843 -2.13272 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00035 0.00105 0.00002 -0.00013 -0.00000 -0.00023 -0.00004 -0.00000 -0.00002 -0.00014 0.00004 0.00022 -0.00041 0.00001 0.00028 0.00004 0.00001 -0.00001 0.00083 0.00000 -0.00006 0.00002 -0.00001 0.00028 -0.00000 -0.00004 -0.00003 -0.00121 0.00078 0.00003 -0.00026 -0.00006 0.00029 -0.00009 0.00002 -0.00019 0.00041 -0.00012 0.00013 -0.00061 -0.00018 -0.00245 0.00071 0.00118 -0.00084 -0.00001 0.00054 -0.00158 -0.00012 -0.00033 -0.00018 0.00005 -0.00109 0.00006 0.00038 0.00050 -0.00007 0.00029 0.00059 0.00070 -0.00017 0.00023 -0.00021 -0.00025 0.00043 -0.00036 -0.00002 -0.00029 0.00058 -0.00010 0.00010 -0.00003 -0.00020 -0.00002 0.00054 0.00008 0.00063 0.00052 -0.00157 -0.00017 0.00114 -0.00096 0.00044 -0.00182 -0.00058 -0.00211 -0.00087 0.00037 -0.00007 0.00045 0.00001 -0.00027 0.00032 -0.00055 0.00004 0.00151 0.00309 0.00099 0.00114 0.00272 0.00062 -0.00473 -0.00475 0.00516 0.00381 0.00069 0.00024 -0.00004 -0.00048 0.00020 -0.00025 0.00083 0.00148 0.00014 0.00079 -0.00006 -0.00001 0.00035 0.00105 0.00002 -0.00013 -0.00000 -0.00023 -0.00004 -0.00000 -0.00002 -0.00014 0.00004 0.00022 -0.00041 0.00001 0.00028 0.00004 0.00001 -0.00001 0.00084 0.00000 -0.00006 0.00002 -0.00001 0.00028 -0.00000 -0.00004 -0.00003 -0.00121 0.00078 0.00003 -0.00026 -0.00006 0.00029 -0.00009 0.00002 -0.00019 0.00041 -0.00012 0.00013 -0.00061 -0.00018 -0.00245 0.00071 0.00117 -0.00084 -0.00001 0.00054 -0.00158 -0.00012 -0.00033 -0.00018 0.00005 -0.00109 0.00006 0.00038 0.00050 -0.00007 0.00029 0.00059 0.00070 -0.00017 0.00023 -0.00021 -0.00025 0.00043 -0.00036 -0.00002 -0.00029 0.00058 -0.00010 0.00010 -0.00003 -0.00020 -0.00002 0.00054 0.00008 0.00063 0.00052 -0.00157 -0.00017 0.00114 -0.00095 0.00044 -0.00182 -0.00058 -0.00211 -0.00087 0.00037 -0.00007 0.00045 0.00001 -0.00027 0.00032 -0.00055 0.00004 0.00151 0.00309 0.00099 0.00115 0.00273 0.00062 -0.00473 -0.00475 0.00516 0.00381 0.00069 0.00024 -0.00004 -0.00048 0.00020 -0.00025 0.00083 0.00148 0.00014 0.00079 1.85340 1.82181 3.39677 3.46049 1.93212 2.86050 1.85338 3.45443 1.85796 1.82241 1.85226 1.97712 1.89539 2.76516 3.11279 1.82204 3.38819 1.85171 1.81830 1.82281 3.53681 1.84223 1.84649 1.83818 1.83668 3.04878 1.82273 1.89785 1.87526 1.94115 2.16138 2.13952 1.91047 1.87338 1.90562 1.90558 1.84848 1.87195 2.01284 2.08748 2.03948 2.20401 1.91310 2.80698 1.90337 2.10226 1.79280 1.87202 1.74136 2.01728 1.89585 2.01116 1.85120 1.84748 2.10859 1.95951 2.08839 1.81265 1.88744 2.77347 2.99773 2.92822 2.79163 3.10902 2.91366 2.89168 2.96022 3.13263 3.12290 2.88523 3.18325 3.27758 2.94637 3.27760 3.00166 0.19461 -2.05433 -2.29430 1.73995 -1.95727 1.93267 -0.15838 2.01272 -0.38053 -2.47158 0.67528 -1.88630 -1.29144 2.43016 -2.42341 -0.38616 -0.40450 1.63275 -1.53105 0.59601 2.78085 -1.37528 -1.65993 0.53573 2.83165 2.11150 -1.97603 0.31989 -1.19002 2.81961 0.36249 3.01877 0.12108 2.11388 -1.81078 0.18202 2.49184 -1.79855 -0.24777 2.02490 1.87858 -2.13193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.003128 0.000846 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.254585e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 634.3395486338 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) -0.0272629412 0.000000 0.980809 0.000000 0.964067 1.567928 0.000000 5.302613 5.114598 6.259650 0.000000 3.624844 4.142163 4.377378 3.669685 0.000000 1.797311 2.339312 2.467235 4.710085 2.340933 0.000000 2.768262 1.830660 3.368234 4.589598 4.999982 3.605473 0.000000 3.466883 2.486532 3.888103 5.376993 5.947429 4.421158 0.964377 0.000000 5.055244 4.687953 6.002875 1.022422 4.140141 4.666128 3.853565 4.552940 0.000000 4.453634 4.070171 5.399245 1.686002 3.766704 3.924848 3.303588 4.025889 1.046318 0.000000 3.167883 2.347056 3.833840 4.114201 4.998296 4.015377 0.980184 1.566605 3.375266 3.082548 0.000000 4.697661 4.274821 5.605189 1.650868 4.323309 4.662204 3.385324 4.074071 1.002977 1.635872 2.712640 0.000000 4.166307 4.657464 4.920376 3.458999 0.980771 3.173160 5.409242 6.373165 4.094638 3.970017 5.233894 4.212984 0.000000 4.736006 5.351238 5.377500 4.327137 1.566169 3.720677 6.269904 7.230898 5.025023 4.921345 6.115501 5.141668 0.964177 0.000000 5.789265 5.845876 6.710893 1.513779 3.244097 4.974498 5.719696 6.590803 2.529739 2.998906 5.269862 2.974052 2.737815 3.394849 0.000000 5.271986 5.479702 6.153574 2.142750 2.383092 4.351251 5.660543 6.586104 3.057457 3.281879 5.300594 3.396687 1.792802 2.419084 0.979864 0.000000 2.741259 3.167734 3.450199 4.314873 1.828130 0.983209 4.121763 4.965385 4.394627 3.633624 4.468845 4.591431 2.774745 3.331868 4.455081 3.821257 0.000000 3.326389 3.796808 3.863029 5.116027 2.460957 1.568411 4.816163 5.582864 5.205617 4.383605 5.277459 5.481749 3.441458 3.824319 5.188611 4.531605 0.964593 0.000000 3.761090 3.369131 4.641585 3.016673 3.657987 3.072983 2.829152 3.516476 2.503846 1.463143 3.066349 2.876189 4.197447 5.099970 4.055864 4.054103 2.823371 3.413527 0.000000 3.296815 2.703917 4.113245 3.596639 4.129419 3.064950 1.922637 2.558585 2.925854 2.000628 2.330174 2.996110 4.673850 5.577216 4.725474 4.702619 3.122773 3.733305 0.974866 0.000000 3.317874 3.171496 4.187419 3.291664 2.890544 2.256223 3.193246 3.972259 3.046990 2.077336 3.508192 3.399865 3.576814 4.411570 4.001841 3.772517 1.871155 2.448572 0.977150 1.559734 0.000000 2.860636 3.080315 3.545153 3.798629 3.080107 3.317992 3.719547 4.590175 3.886643 3.895329 3.286474 3.313721 2.869341 3.491621 3.961812 3.533571 3.689771 4.604455 4.200046 4.088832 3.960843 0.000000 3.253647 3.620069 3.982023 3.508463 2.314160 3.191416 4.330323 5.257302 3.831240 3.844275 3.965520 3.472753 1.940197 2.542433 3.345559 2.756799 3.339839 4.227342 4.189693 4.294023 3.814601 0.972712 0.000000 1.947467 2.316713 2.581300 4.369323 3.066135 2.672551 3.363834 4.215532 4.347491 4.129604 3.167355 3.827194 3.133320 3.711622 4.617608 4.106491 3.256571 4.107589 4.091301 3.857590 3.745499 0.971933 1.551529 0.000000 4.066501 3.584279 4.832996 3.125003 4.735211 4.648365 2.791484 3.417703 2.622873 2.923046 1.870629 1.647434 4.613662 5.475185 4.131824 4.306667 4.909482 5.847311 3.671940 3.379736 4.068072 2.601725 3.197836 3.057960 0.000000 4.823689 4.336778 5.507713 3.743496 5.555360 5.548347 3.495139 3.960698 3.284648 3.754410 2.520557 2.283813 5.327776 6.137065 4.679740 4.931602 5.840680 6.785233 4.596791 4.280722 5.028376 3.146175 3.795256 3.687301 0.964546 0.000000 3.522329 3.262522 4.280077 3.208997 4.062345 4.108321 3.027468 3.793716 2.975268 3.187119 2.260337 2.124530 3.882587 4.680966 3.896147 3.861837 4.416285 5.372952 3.804313 3.578845 3.957712 1.613197 2.271363 2.176087 1.004318 1.594489 0.000000 6.694586 6.773005 7.611693 2.223187 3.878143 5.760751 6.626777 7.481787 3.228879 3.720726 6.186891 3.781717 3.346816 3.830775 0.962193 1.587198 5.147336 5.787081 4.770688 5.518548 4.714995 4.879004 4.208731 5.540861 5.025729 5.516422 4.830853 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:2.2838,1.4847,-.5059;2.6058,.6054,-.2142;3.0483,1.9848,-.814;-2.0344,-1.4169,.5193;-1.2286,2.1392,.1056;1.0531,2.1384,.6291;2.5435,-1.1332,.3558;3.3376,-1.6458,.5469;-1.1994,-1.9452,.7819;-.5888,-1.3457,1.384;1.9972,-1.6609,-.2638;-.6628,-2.1444,-.0417;-1.8651,1.8567,-.585;-2.2863,2.6529,-.9289;-3.1312,-.4877,.0447;-2.871,.4337,-.164;.2448,2.1856,1.1869;.3695,2.9106,1.8108;.384,-.4932,2.0679;1.2751,-.7105,1.7375;.2694,.4668,1.9261;.1284,.3846,-2.0314;-.6608,.879,-1.7503;.8904,.9133,-1.7405;.4594,-2.0734,-1.2457;.4569,-2.743,-1.94;.2969,-1.1792,-1.673;-4.0537,-.5091,.3171; 0.8254168 0.6898540 0.5719536 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= 2.16D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668128745112 -688.668128745 1 6.864471923940e+02 -2.883632575046e+03 8.742049682148e+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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 3.67D+01 1.10D+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= 1.31D+00 2.05D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.09D-02 1.58D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.78D-05 9.56D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.37D-08 2.02D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.18D-11 3.29D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.27D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.742 -0.819 77.823 0.471 1.271 69.280 93.073 -0.900 91.997 0.553 1.637 83.052 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4115S Tue Aug 1 13:14:34 2023 -19.31603 -19.28959 -19.28914 -19.28683 -19.28397 -19.28376 -19.27643 -19.27169 -19.25601 -1.22412 -1.18614 -1.17975 -1.17339 -1.16946 -1.16917 -1.16031 -1.15666 -1.14172 -0.72842 -0.71608 -0.70881 -0.70549 -0.69958 -0.69589 -0.69306 -0.69085 -0.68222 -0.66840 -0.59569 -0.58463 -0.56862 -0.56516 -0.55737 -0.54551 -0.53756 -0.53123 -0.51719 -0.48903 -0.48643 -0.48581 -0.48079 -0.47842 -0.47226 -0.46839 -0.45449 -0.14261 -0.11135 -0.10322 -0.08250 -0.07915 -0.07367 -0.04387 -0.03383 -0.02634 -0.02457 -0.01284 -0.00856 -0.00514 0.00130 0.01756 0.02157 0.02844 0.03116 0.03587 0.04274 0.04901 0.05170 0.06387 0.07101 0.08527 0.08538 0.08806 0.09489 0.09754 0.10088 0.10836 0.10948 0.11378 0.11811 0.12335 0.12599 0.12937 0.13279 0.14626 0.15443 0.15869 0.16726 0.16901 0.17666 0.19261 0.21022 0.21652 0.24471 0.26550 0.28031 0.29293 0.30951 0.31874 0.32594 0.33649 0.37250 0.37439 0.38491 0.38673 0.40536 0.41352 0.41887 0.42718 0.43971 0.44084 0.45207 0.46146 0.47324 0.47718 0.49929 0.50474 0.51889 0.55053 0.55447 0.76666 0.77110 0.78045 0.78747 0.80572 0.81917 0.83693 0.84837 0.85152 0.85949 0.87011 0.87921 0.88896 0.89155 0.89983 0.90835 0.91304 0.92014 0.92756 0.93021 0.93342 0.94608 0.95348 0.97105 0.97614 0.99842 1.01730 1.04987 1.07082 1.11234 1.12208 1.13017 1.14115 1.14542 1.15687 1.16561 1.17743 1.20427 1.20752 1.21827 1.22803 1.24058 1.26773 1.26791 1.28872 1.30746 1.33349 1.34590 1.35765 1.36760 1.38393 1.40006 1.40876 1.41821 1.44019 1.44227 1.45674 1.47441 1.47834 1.49778 1.52254 1.53063 1.56132 1.57008 1.59362 1.61531 1.63570 1.64783 1.66041 1.66574 1.68511 1.73913 1.76671 1.87693 1.88227 1.88763 1.88920 1.89435 1.90272 2.03023 2.03891 2.04692 2.09442 2.11333 2.12228 2.13532 2.14327 2.14967 2.15706 2.19195 2.21516 2.22608 2.25732 2.33318 2.36824 2.37719 2.39011 2.41361 2.42267 2.45770 2.48177 2.49566 2.51605 2.52245 2.55485 2.59449 2.61839 2.64394 2.65124 2.68682 2.70730 2.75322 2.92163 2.93002 2.94318 2.94535 2.95732 2.97026 2.98378 2.98993 3.00108 3.00191 3.01024 3.03384 3.03656 3.05722 3.06946 3.07305 3.13014 3.13671 3.14959 3.15085 3.16053 3.18193 3.18462 3.19226 3.21066 3.23547 3.46159 3.53660 3.54451 3.54878 3.55804 3.57830 3.58378 3.59651 3.63178 3.68576 3.72411 3.74002 3.74319 3.75438 3.76148 3.76419 3.78755 3.79460 3.80928 4.80457 4.84122 4.84824 4.86934 4.87479 4.88060 4.89464 4.90028 4.97949 5.17257 5.20521 5.25016 5.26098 5.27686 5.29822 5.33770 5.35997 5.49126 5.50033 5.50216 5.51313 5.52867 5.53922 5.55902 5.57014 5.58589 5.66788 49.72024 49.75031 49.75276 49.76168 49.76653 49.77066 49.78506 49.79648 49.81051 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 -0.704817 0.369767 0.346244 0.495126 0.371120 0.373981 -0.695207 0.347459 -0.573929 0.459320 0.355374 0.406112 -0.693110 0.327264 -0.688812 0.389593 -0.707961 0.337528 -0.621649 0.332655 0.372536 -0.628296 0.344518 0.330711 -0.766673 0.347443 0.437255 0.336449 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 0.011193 0.007626 0.786629 0.005274 0.037231 0.003548 0.083541 0.046933 0.018026 1.00000 5.56274133e-01 9.13479530e-01 -1.33542948e-01 8.07418540e+01 -8.19182114e-01 7.78234431e+01 4.70949627e-01 1.27141413e+00 6.92795994e+01 -4.7606 -2.0903 -0.0008 -0.0006 -0.0003 4.0340 56.5859 67.4114 72.6586 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 56.5858 67.4110 72.6572 79.5534 84.5703 92.2168 102.0563 125.6177 168.8751 174.1366 175.1899 182.9369 188.1618 209.0622 216.5758 233.1119 247.9093 259.0712 271.9462 326.6725 337.7667 348.9778 355.6470 360.8078 384.7977 411.0437 412.7205 468.7500 499.5560 502.6057 515.5064 536.9055 554.7911 573.5533 597.7046 624.7669 671.7231 673.6367 731.0837 744.3721 787.0149 807.8565 832.6488 859.2728 883.8012 920.9409 1042.4714 1127.3339 1370.8056 1618.8808 1631.0118 1637.2030 1645.1762 1655.6377 1666.9586 1695.1188 1700.3913 1745.0342 1825.5273 2383.1058 2787.8647 3046.6919 3167.8141 3441.7065 3495.3800 3511.3487 3541.1668 3550.3869 3593.8346 3655.3602 3656.6814 3712.4142 3845.2319 3847.3316 3852.2710 3854.1699 3856.8879 3881.6133 6.0247 5.6784 6.2725 5.4813 5.9017 5.9087 5.9026 6.9932 4.6787 4.5093 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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:-2.3989,-1.2755,-.462;-2.6353,-.3734,-.1582;-3.2107,-1.7025,-.7588;2.1803,1.2192,.4998;1.0514,-2.2469,.0774;-1.2109,-2.0464,.6447;-2.4068,1.3477,.4224;-3.1482,1.9278,.6322;1.401,1.8178,.782;.7504,1.2702,1.3916;-1.827,1.8296,-.204;.8692,2.0712,-.0298;1.6977,-2.0166,-.6234;2.0394,-2.8444,-.9808;3.1803,.1996,-.0022;2.8348,-.693,-.2121;-.3999,-2.1704,1.1865;-.5775,-2.8866,1.8077;-.2821,.5025,2.0882;-1.1561,.8014,1.7765;-.2567,-.4627,1.9377;-.1822,-.3598,-2.0211;.5645,-.9251,-1.7587;-.983,-.8206,-1.7193;-.2769,2.1113,-1.2125;-.2273,2.7838,-1.9021;-.2031,1.2097,-1.6489;4.106,.1361,.2526; 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/ CONF28 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 45 634.3395486338 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) -0.0272629412 0.000000 0.980809 0.000000 0.964067 1.567928 0.000000 5.302613 5.114598 6.259650 0.000000 3.624844 4.142163 4.377378 3.669685 0.000000 1.797311 2.339312 2.467235 4.710085 2.340933 0.000000 2.768262 1.830660 3.368234 4.589598 4.999982 3.605473 0.000000 3.466883 2.486532 3.888103 5.376993 5.947429 4.421158 0.964377 0.000000 5.055244 4.687953 6.002875 1.022422 4.140141 4.666128 3.853565 4.552940 0.000000 4.453634 4.070171 5.399245 1.686002 3.766704 3.924848 3.303588 4.025889 1.046318 0.000000 3.167883 2.347056 3.833840 4.114201 4.998296 4.015377 0.980184 1.566605 3.375266 3.082548 0.000000 4.697661 4.274821 5.605189 1.650868 4.323309 4.662204 3.385324 4.074071 1.002977 1.635872 2.712640 0.000000 4.166307 4.657464 4.920376 3.458999 0.980771 3.173160 5.409242 6.373165 4.094638 3.970017 5.233894 4.212984 0.000000 4.736006 5.351238 5.377500 4.327137 1.566169 3.720677 6.269904 7.230898 5.025023 4.921345 6.115501 5.141668 0.964177 0.000000 5.789265 5.845876 6.710893 1.513779 3.244097 4.974498 5.719696 6.590803 2.529739 2.998906 5.269862 2.974052 2.737815 3.394849 0.000000 5.271986 5.479702 6.153574 2.142750 2.383092 4.351251 5.660543 6.586104 3.057457 3.281879 5.300594 3.396687 1.792802 2.419084 0.979864 0.000000 2.741259 3.167734 3.450199 4.314873 1.828130 0.983209 4.121763 4.965385 4.394627 3.633624 4.468845 4.591431 2.774745 3.331868 4.455081 3.821257 0.000000 3.326389 3.796808 3.863029 5.116027 2.460957 1.568411 4.816163 5.582864 5.205617 4.383605 5.277459 5.481749 3.441458 3.824319 5.188611 4.531605 0.964593 0.000000 3.761090 3.369131 4.641585 3.016673 3.657987 3.072983 2.829152 3.516476 2.503846 1.463143 3.066349 2.876189 4.197447 5.099970 4.055864 4.054103 2.823371 3.413527 0.000000 3.296815 2.703917 4.113245 3.596639 4.129419 3.064950 1.922637 2.558585 2.925854 2.000628 2.330174 2.996110 4.673850 5.577216 4.725474 4.702619 3.122773 3.733305 0.974866 0.000000 3.317874 3.171496 4.187419 3.291664 2.890544 2.256223 3.193246 3.972259 3.046990 2.077336 3.508192 3.399865 3.576814 4.411570 4.001841 3.772517 1.871155 2.448572 0.977150 1.559734 0.000000 2.860636 3.080315 3.545153 3.798629 3.080107 3.317992 3.719547 4.590175 3.886643 3.895329 3.286474 3.313721 2.869341 3.491621 3.961812 3.533571 3.689771 4.604455 4.200046 4.088832 3.960843 0.000000 3.253647 3.620069 3.982023 3.508463 2.314160 3.191416 4.330323 5.257302 3.831240 3.844275 3.965520 3.472753 1.940197 2.542433 3.345559 2.756799 3.339839 4.227342 4.189693 4.294023 3.814601 0.972712 0.000000 1.947467 2.316713 2.581300 4.369323 3.066135 2.672551 3.363834 4.215532 4.347491 4.129604 3.167355 3.827194 3.133320 3.711622 4.617608 4.106491 3.256571 4.107589 4.091301 3.857590 3.745499 0.971933 1.551529 0.000000 4.066501 3.584279 4.832996 3.125003 4.735211 4.648365 2.791484 3.417703 2.622873 2.923046 1.870629 1.647434 4.613662 5.475185 4.131824 4.306667 4.909482 5.847311 3.671940 3.379736 4.068072 2.601725 3.197836 3.057960 0.000000 4.823689 4.336778 5.507713 3.743496 5.555360 5.548347 3.495139 3.960698 3.284648 3.754410 2.520557 2.283813 5.327776 6.137065 4.679740 4.931602 5.840680 6.785233 4.596791 4.280722 5.028376 3.146175 3.795256 3.687301 0.964546 0.000000 3.522329 3.262522 4.280077 3.208997 4.062345 4.108321 3.027468 3.793716 2.975268 3.187119 2.260337 2.124530 3.882587 4.680966 3.896147 3.861837 4.416285 5.372952 3.804313 3.578845 3.957712 1.613197 2.271363 2.176087 1.004318 1.594489 0.000000 6.694586 6.773005 7.611693 2.223187 3.878143 5.760751 6.626777 7.481787 3.228879 3.720726 6.186891 3.781717 3.346816 3.830775 0.962193 1.587198 5.147336 5.787081 4.770688 5.518548 4.714995 4.879004 4.208731 5.540861 5.025729 5.516422 4.830853 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:2.2838,1.4847,-.5059;2.6058,.6054,-.2142;3.0483,1.9848,-.814;-2.0344,-1.4169,.5193;-1.2286,2.1392,.1056;1.0531,2.1384,.6291;2.5435,-1.1332,.3558;3.3376,-1.6458,.5469;-1.1994,-1.9452,.7819;-.5888,-1.3457,1.384;1.9972,-1.6609,-.2638;-.6628,-2.1444,-.0417;-1.8651,1.8567,-.585;-2.2863,2.6529,-.9289;-3.1312,-.4877,.0447;-2.871,.4337,-.164;.2448,2.1856,1.1869;.3695,2.9106,1.8108;.384,-.4932,2.0679;1.2751,-.7105,1.7375;.2694,.4668,1.9261;.1284,.3846,-2.0314;-.6608,.879,-1.7503;.8904,.9133,-1.7405;.4594,-2.0734,-1.2457;.4569,-2.743,-1.94;.2969,-1.1792,-1.673;-4.0537,-.5091,.3171; 0.8254168 0.6898540 0.5719536 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= 2.16D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668128745116 -688.668128745 1 6.864471901110e+02 -2.883632574129e+03 8.742049695803e+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. PT53.700S Tue Aug 1 13:14:41 2023 -19.31603 -19.28959 -19.28914 -19.28683 -19.28397 -19.28376 -19.27643 -19.27169 -19.25601 -1.22412 -1.18614 -1.17975 -1.17339 -1.16946 -1.16917 -1.16031 -1.15666 -1.14172 -0.72842 -0.71608 -0.70881 -0.70549 -0.69958 -0.69589 -0.69306 -0.69085 -0.68222 -0.66840 -0.59569 -0.58463 -0.56862 -0.56516 -0.55737 -0.54551 -0.53756 -0.53123 -0.51719 -0.48903 -0.48643 -0.48581 -0.48079 -0.47842 -0.47226 -0.46839 -0.45449 -0.14261 -0.11135 -0.10322 -0.08250 -0.07915 -0.07367 -0.04387 -0.03383 -0.02634 -0.02457 -0.01284 -0.00856 -0.00514 0.00130 0.01756 0.02157 0.02844 0.03116 0.03587 0.04274 0.04901 0.05170 0.06387 0.07101 0.08527 0.08538 0.08806 0.09489 0.09754 0.10088 0.10836 0.10948 0.11378 0.11811 0.12335 0.12599 0.12937 0.13279 0.14626 0.15443 0.15869 0.16726 0.16901 0.17666 0.19261 0.21022 0.21652 0.24471 0.26550 0.28031 0.29293 0.30951 0.31874 0.32594 0.33649 0.37250 0.37439 0.38491 0.38673 0.40536 0.41352 0.41887 0.42718 0.43971 0.44084 0.45207 0.46146 0.47324 0.47718 0.49929 0.50474 0.51889 0.55053 0.55447 0.76666 0.77110 0.78045 0.78747 0.80572 0.81917 0.83693 0.84837 0.85152 0.85949 0.87011 0.87921 0.88896 0.89155 0.89983 0.90835 0.91304 0.92014 0.92756 0.93021 0.93342 0.94608 0.95348 0.97105 0.97614 0.99842 1.01730 1.04987 1.07082 1.11234 1.12208 1.13017 1.14115 1.14542 1.15687 1.16561 1.17743 1.20427 1.20752 1.21827 1.22803 1.24058 1.26773 1.26791 1.28872 1.30746 1.33349 1.34590 1.35765 1.36760 1.38393 1.40006 1.40876 1.41821 1.44019 1.44227 1.45674 1.47441 1.47834 1.49778 1.52254 1.53063 1.56132 1.57008 1.59362 1.61531 1.63570 1.64783 1.66041 1.66574 1.68511 1.73913 1.76671 1.87693 1.88227 1.88763 1.88920 1.89435 1.90272 2.03023 2.03891 2.04692 2.09442 2.11333 2.12228 2.13532 2.14327 2.14967 2.15706 2.19195 2.21516 2.22608 2.25732 2.33318 2.36824 2.37719 2.39011 2.41361 2.42267 2.45770 2.48177 2.49566 2.51605 2.52245 2.55485 2.59449 2.61839 2.64394 2.65124 2.68682 2.70730 2.75322 2.92163 2.93002 2.94318 2.94535 2.95732 2.97026 2.98378 2.98993 3.00108 3.00191 3.01024 3.03384 3.03656 3.05722 3.06946 3.07305 3.13014 3.13671 3.14959 3.15085 3.16053 3.18193 3.18462 3.19226 3.21066 3.23547 3.46159 3.53660 3.54451 3.54878 3.55804 3.57830 3.58378 3.59651 3.63178 3.68576 3.72411 3.74002 3.74319 3.75438 3.76148 3.76419 3.78755 3.79460 3.80928 4.80457 4.84122 4.84824 4.86934 4.87479 4.88060 4.89464 4.90028 4.97949 5.17257 5.20521 5.25016 5.26098 5.27686 5.29822 5.33770 5.35997 5.49126 5.50033 5.50216 5.51313 5.52867 5.53922 5.55902 5.57014 5.58589 5.66788 49.72024 49.75031 49.75276 49.76168 49.76653 49.77066 49.78506 49.79648 49.81051 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 -0.704817 0.369767 0.346244 0.495126 0.371120 0.373981 -0.695207 0.347459 -0.573930 0.459320 0.355374 0.406112 -0.693110 0.327264 -0.688812 0.389593 -0.707961 0.337528 -0.621649 0.332655 0.372536 -0.628297 0.344518 0.330712 -0.766672 0.347443 0.437255 0.336450 1.00000 1.4139 2.3218 -0.3394 2.7396 -17.6789 -28.0846 -56.7817 -4.8855 -0.8626 6.9924 16.5029 6.0971 -22.6000 -4.8855 -0.8626 6.9924 -5.9644 34.4766 -2.6792 14.9333 8.9640 3.1613 5.0971 5.5530 -12.1930 3.7389 -522.3538 -632.8359 -599.1352 -20.1297 -34.7537 -54.4021 88.1222 -0.7292 67.4579 -200.3834 -266.2119 -152.4573 -57.4107 17.2206 -6.9585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-169 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF28 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6681287 RMSD=1.792e-09 Dipole=-0.6383048,-0.8588555,-0.1290488 Quadrupole=11.5551966,5.3301726,-16.8853692,-4.3579115,-0.3902868,-4.9668401 PG=C01 [X(H19O9)] 0 -2.3989493655 -1.2754822594 -0.4619697978 0 -2.6353111643 -0.3733616755 -0.158163554 0 -3.210742341 -1.7024731166 -0.7587790916 0 2.1802999671 1.2191670279 0.4997528086 0 1.0513927724 -2.2469234819 0.0774137188 0 -1.2109015815 -2.0463585122 0.6446553322 0 -2.4068442926 1.3477158191 0.4223618343 0 -3.1481533055 1.9277500582 0.6322292136 0 1.4009959464 1.8178210207 0.7819688621 0 0.7504095935 1.2702282909 1.3916091197 0 -1.8270319229 1.8296486871 -0.2039922226 0 0.8692088002 2.0712146564 -0.0297929149 0 1.6977274846 -2.0166248292 -0.6233897461 0 2.0394283718 -2.8443729552 -0.980757286 0 3.1803281398 0.1995976409 -0.0021922422 0 2.8347959634 -0.6929682613 -0.2121125184 0 -0.3998836836 -2.1704062759 1.1864683255 0 -0.577488071 -2.8866411123 1.8076795674 0 -0.2820978456 0.5024878401 2.0882375896 0 -1.1560569352 0.8014280865 1.7764788738 0 -0.2566841103 -0.4626584064 1.9376766222 0 -0.1822501372 -0.359783871 -2.0211304759 0 0.5645063003 -0.9251459038 -1.7586640148 0 -0.9829930709 -0.8205818547 -1.719252314 0 -0.2769236509 2.1112764667 -1.2125071324 0 -0.2273125786 2.7838169961 -1.9021283775 0 -0.2031386658 1.2097473124 -1.6489197191 0 4.1060077686 0.1360674098 0.2525566041 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:-2.3989,-1.2755,-.462;-2.6353,-.3734,-.1582;-3.2107,-1.7025,-.7588;2.1803,1.2192,.4998;1.0514,-2.2469,.0774;-1.2109,-2.0464,.6447;-2.4068,1.3477,.4224;-3.1482,1.9278,.6322;1.401,1.8178,.782;.7504,1.2702,1.3916;-1.827,1.8296,-.204;.8692,2.0712,-.0298;1.6977,-2.0166,-.6234;2.0394,-2.8444,-.9808;3.1803,.1996,-.0022;2.8348,-.693,-.2121;-.3999,-2.1704,1.1865;-.5775,-2.8866,1.8077;-.2821,.5025,2.0882;-1.1561,.8014,1.7765;-.2567,-.4627,1.9377;-.1822,-.3598,-2.0211;.5645,-.9251,-1.7587;-.983,-.8206,-1.7193;-.2769,2.1113,-1.2125;-.2273,2.7838,-1.9021;-.2031,1.2097,-1.6489;4.106,.1361,.2526; 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/ CONF28 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 45 634.3395486338 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) -0.0272629412 0.000000 0.980809 0.000000 0.964067 1.567928 0.000000 5.302613 5.114598 6.259650 0.000000 3.624844 4.142163 4.377378 3.669685 0.000000 1.797311 2.339312 2.467235 4.710085 2.340933 0.000000 2.768262 1.830660 3.368234 4.589598 4.999982 3.605473 0.000000 3.466883 2.486532 3.888103 5.376993 5.947429 4.421158 0.964377 0.000000 5.055244 4.687953 6.002875 1.022422 4.140141 4.666128 3.853565 4.552940 0.000000 4.453634 4.070171 5.399245 1.686002 3.766704 3.924848 3.303588 4.025889 1.046318 0.000000 3.167883 2.347056 3.833840 4.114201 4.998296 4.015377 0.980184 1.566605 3.375266 3.082548 0.000000 4.697661 4.274821 5.605189 1.650868 4.323309 4.662204 3.385324 4.074071 1.002977 1.635872 2.712640 0.000000 4.166307 4.657464 4.920376 3.458999 0.980771 3.173160 5.409242 6.373165 4.094638 3.970017 5.233894 4.212984 0.000000 4.736006 5.351238 5.377500 4.327137 1.566169 3.720677 6.269904 7.230898 5.025023 4.921345 6.115501 5.141668 0.964177 0.000000 5.789265 5.845876 6.710893 1.513779 3.244097 4.974498 5.719696 6.590803 2.529739 2.998906 5.269862 2.974052 2.737815 3.394849 0.000000 5.271986 5.479702 6.153574 2.142750 2.383092 4.351251 5.660543 6.586104 3.057457 3.281879 5.300594 3.396687 1.792802 2.419084 0.979864 0.000000 2.741259 3.167734 3.450199 4.314873 1.828130 0.983209 4.121763 4.965385 4.394627 3.633624 4.468845 4.591431 2.774745 3.331868 4.455081 3.821257 0.000000 3.326389 3.796808 3.863029 5.116027 2.460957 1.568411 4.816163 5.582864 5.205617 4.383605 5.277459 5.481749 3.441458 3.824319 5.188611 4.531605 0.964593 0.000000 3.761090 3.369131 4.641585 3.016673 3.657987 3.072983 2.829152 3.516476 2.503846 1.463143 3.066349 2.876189 4.197447 5.099970 4.055864 4.054103 2.823371 3.413527 0.000000 3.296815 2.703917 4.113245 3.596639 4.129419 3.064950 1.922637 2.558585 2.925854 2.000628 2.330174 2.996110 4.673850 5.577216 4.725474 4.702619 3.122773 3.733305 0.974866 0.000000 3.317874 3.171496 4.187419 3.291664 2.890544 2.256223 3.193246 3.972259 3.046990 2.077336 3.508192 3.399865 3.576814 4.411570 4.001841 3.772517 1.871155 2.448572 0.977150 1.559734 0.000000 2.860636 3.080315 3.545153 3.798629 3.080107 3.317992 3.719547 4.590175 3.886643 3.895329 3.286474 3.313721 2.869341 3.491621 3.961812 3.533571 3.689771 4.604455 4.200046 4.088832 3.960843 0.000000 3.253647 3.620069 3.982023 3.508463 2.314160 3.191416 4.330323 5.257302 3.831240 3.844275 3.965520 3.472753 1.940197 2.542433 3.345559 2.756799 3.339839 4.227342 4.189693 4.294023 3.814601 0.972712 0.000000 1.947467 2.316713 2.581300 4.369323 3.066135 2.672551 3.363834 4.215532 4.347491 4.129604 3.167355 3.827194 3.133320 3.711622 4.617608 4.106491 3.256571 4.107589 4.091301 3.857590 3.745499 0.971933 1.551529 0.000000 4.066501 3.584279 4.832996 3.125003 4.735211 4.648365 2.791484 3.417703 2.622873 2.923046 1.870629 1.647434 4.613662 5.475185 4.131824 4.306667 4.909482 5.847311 3.671940 3.379736 4.068072 2.601725 3.197836 3.057960 0.000000 4.823689 4.336778 5.507713 3.743496 5.555360 5.548347 3.495139 3.960698 3.284648 3.754410 2.520557 2.283813 5.327776 6.137065 4.679740 4.931602 5.840680 6.785233 4.596791 4.280722 5.028376 3.146175 3.795256 3.687301 0.964546 0.000000 3.522329 3.262522 4.280077 3.208997 4.062345 4.108321 3.027468 3.793716 2.975268 3.187119 2.260337 2.124530 3.882587 4.680966 3.896147 3.861837 4.416285 5.372952 3.804313 3.578845 3.957712 1.613197 2.271363 2.176087 1.004318 1.594489 0.000000 6.694586 6.773005 7.611693 2.223187 3.878143 5.760751 6.626777 7.481787 3.228879 3.720726 6.186891 3.781717 3.346816 3.830775 0.962193 1.587198 5.147336 5.787081 4.770688 5.518548 4.714995 4.879004 4.208731 5.540861 5.025729 5.516422 4.830853 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:2.2838,1.4847,-.5059;2.6058,.6054,-.2142;3.0483,1.9848,-.814;-2.0344,-1.4169,.5193;-1.2286,2.1392,.1056;1.0531,2.1384,.6291;2.5435,-1.1332,.3558;3.3376,-1.6458,.5469;-1.1994,-1.9452,.7819;-.5888,-1.3457,1.384;1.9972,-1.6609,-.2638;-.6628,-2.1444,-.0417;-1.8651,1.8567,-.585;-2.2863,2.6529,-.9289;-3.1312,-.4877,.0447;-2.871,.4337,-.164;.2448,2.1856,1.1869;.3695,2.9106,1.8108;.384,-.4932,2.0679;1.2751,-.7105,1.7375;.2694,.4668,1.9261;.1284,.3846,-2.0314;-.6608,.879,-1.7503;.8904,.9133,-1.7405;.4594,-2.0734,-1.2457;.4569,-2.743,-1.94;.2969,-1.1792,-1.673;-4.0537,-.5091,.3171; 0.8254168 0.6898540 0.5719536 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= 2.16D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668128745117 -688.668128745 1 6.864471901110e+02 -2.883632574129e+03 8.742049695803e+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. PT1451.100S Tue Aug 1 13:18:07 2023 -19.31603 -19.28959 -19.28914 -19.28683 -19.28397 -19.28376 -19.27643 -19.27169 -19.25601 -1.22412 -1.18614 -1.17975 -1.17339 -1.16946 -1.16917 -1.16031 -1.15666 -1.14172 -0.72842 -0.71608 -0.70881 -0.70549 -0.69958 -0.69589 -0.69306 -0.69085 -0.68222 -0.66840 -0.59569 -0.58463 -0.56862 -0.56516 -0.55737 -0.54551 -0.53756 -0.53123 -0.51719 -0.48903 -0.48643 -0.48581 -0.48079 -0.47842 -0.47226 -0.46839 -0.45449 -0.14261 -0.11135 -0.10322 -0.08250 -0.07915 -0.07367 -0.04387 -0.03383 -0.02634 -0.02457 -0.01284 -0.00856 -0.00514 0.00130 0.01756 0.02157 0.02844 0.03116 0.03587 0.04274 0.04901 0.05170 0.06387 0.07101 0.08527 0.08538 0.08806 0.09489 0.09754 0.10088 0.10836 0.10948 0.11378 0.11811 0.12335 0.12599 0.12937 0.13279 0.14626 0.15443 0.15869 0.16726 0.16901 0.17666 0.19261 0.21022 0.21652 0.24471 0.26550 0.28031 0.29293 0.30951 0.31874 0.32594 0.33649 0.37250 0.37439 0.38491 0.38673 0.40536 0.41352 0.41887 0.42718 0.43971 0.44084 0.45207 0.46146 0.47324 0.47718 0.49929 0.50474 0.51889 0.55053 0.55447 0.76666 0.77110 0.78045 0.78747 0.80572 0.81917 0.83693 0.84837 0.85152 0.85949 0.87011 0.87921 0.88896 0.89155 0.89983 0.90835 0.91304 0.92014 0.92756 0.93021 0.93342 0.94608 0.95348 0.97105 0.97614 0.99842 1.01730 1.04987 1.07082 1.11234 1.12208 1.13017 1.14115 1.14542 1.15687 1.16561 1.17743 1.20427 1.20752 1.21827 1.22803 1.24058 1.26773 1.26791 1.28872 1.30746 1.33349 1.34590 1.35765 1.36760 1.38393 1.40006 1.40876 1.41821 1.44019 1.44227 1.45674 1.47441 1.47834 1.49778 1.52254 1.53063 1.56132 1.57008 1.59362 1.61531 1.63570 1.64783 1.66041 1.66574 1.68511 1.73913 1.76671 1.87693 1.88227 1.88763 1.88920 1.89435 1.90272 2.03023 2.03891 2.04692 2.09442 2.11333 2.12228 2.13532 2.14327 2.14967 2.15706 2.19195 2.21516 2.22608 2.25732 2.33318 2.36824 2.37719 2.39011 2.41361 2.42267 2.45770 2.48177 2.49566 2.51605 2.52245 2.55485 2.59449 2.61839 2.64394 2.65124 2.68682 2.70730 2.75322 2.92163 2.93002 2.94318 2.94535 2.95732 2.97026 2.98378 2.98993 3.00108 3.00191 3.01024 3.03384 3.03656 3.05722 3.06946 3.07305 3.13014 3.13671 3.14959 3.15085 3.16053 3.18193 3.18462 3.19226 3.21066 3.23547 3.46159 3.53660 3.54451 3.54878 3.55804 3.57830 3.58378 3.59651 3.63178 3.68576 3.72411 3.74002 3.74319 3.75438 3.76148 3.76419 3.78755 3.79460 3.80928 4.80457 4.84122 4.84824 4.86934 4.87479 4.88060 4.89464 4.90028 4.97949 5.17257 5.20521 5.25016 5.26098 5.27686 5.29822 5.33770 5.35997 5.49126 5.50033 5.50216 5.51313 5.52867 5.53922 5.55902 5.57014 5.58589 5.66788 49.72024 49.75031 49.75276 49.76168 49.76653 49.77066 49.78506 49.79648 49.81051 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 -0.704817 0.369767 0.346244 0.495126 0.371120 0.373981 -0.695207 0.347459 -0.573930 0.459320 0.355374 0.406112 -0.693110 0.327264 -0.688812 0.389593 -0.707961 0.337528 -0.621649 0.332655 0.372536 -0.628297 0.344518 0.330712 -0.766672 0.347443 0.437255 0.336450 1.00000 1.4139 2.3218 -0.3394 2.7396 -17.6789 -28.0846 -56.7817 -4.8855 -0.8626 6.9924 16.5029 6.0971 -22.6000 -4.8855 -0.8626 6.9924 -5.9644 34.4766 -2.6792 14.9333 8.9640 3.1613 5.0971 5.5530 -12.1930 3.7389 -522.3538 -632.8359 -599.1352 -20.1297 -34.7537 -54.4021 88.1222 -0.7292 67.4579 -200.3834 -266.2119 -152.4573 -57.4107 17.2206 -6.9585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-169 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF28 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6681287 RMSD=1.792e-09 Dipole=-0.6383048,-0.8588555,-0.1290488 Quadrupole=11.5551966,5.3301726,-16.8853692,-4.3579115,-0.3902868,-4.9668401 PG=C01 [X(H19O9)] 0 -2.3989493655 -1.2754822594 -0.4619697978 0 -2.6353111643 -0.3733616755 -0.158163554 0 -3.210742341 -1.7024731166 -0.7587790916 0 2.1802999671 1.2191670279 0.4997528086 0 1.0513927724 -2.2469234819 0.0774137188 0 -1.2109015815 -2.0463585122 0.6446553322 0 -2.4068442926 1.3477158191 0.4223618343 0 -3.1481533055 1.9277500582 0.6322292136 0 1.4009959464 1.8178210207 0.7819688621 0 0.7504095935 1.2702282909 1.3916091197 0 -1.8270319229 1.8296486871 -0.2039922226 0 0.8692088002 2.0712146564 -0.0297929149 0 1.6977274846 -2.0166248292 -0.6233897461 0 2.0394283718 -2.8443729552 -0.980757286 0 3.1803281398 0.1995976409 -0.0021922422 0 2.8347959634 -0.6929682613 -0.2121125184 0 -0.3998836836 -2.1704062759 1.1864683255 0 -0.577488071 -2.8866411123 1.8076795674 0 -0.2820978456 0.5024878401 2.0882375896 0 -1.1560569352 0.8014280865 1.7764788738 0 -0.2566841103 -0.4626584064 1.9376766222 0 -0.1822501372 -0.359783871 -2.0211304759 0 0.5645063003 -0.9251459038 -1.7586640148 0 -0.9829930709 -0.8205818547 -1.719252314 0 -0.2769236509 2.1112764667 -1.2125071324 0 -0.2273125786 2.7838169961 -1.9021283775 0 -0.2031386658 1.2097473124 -1.6489197191 0 4.1060077686 0.1360674098 0.2525566041 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:-2.3989,-1.2755,-.462;-2.6353,-.3734,-.1582;-3.2107,-1.7025,-.7588;2.1803,1.2192,.4998;1.0514,-2.2469,.0774;-1.2109,-2.0464,.6447;-2.4068,1.3477,.4224;-3.1482,1.9278,.6322;1.401,1.8178,.782;.7504,1.2702,1.3916;-1.827,1.8296,-.204;.8692,2.0712,-.0298;1.6977,-2.0166,-.6234;2.0394,-2.8444,-.9808;3.1803,.1996,-.0022;2.8348,-.693,-.2121;-.3999,-2.1704,1.1865;-.5775,-2.8866,1.8077;-.2821,.5025,2.0882;-1.1561,.8014,1.7765;-.2567,-.4627,1.9377;-.1822,-.3598,-2.0211;.5645,-.9251,-1.7587;-.983,-.8206,-1.7193;-.2769,2.1113,-1.2125;-.2273,2.7838,-1.9021;-.2031,1.2097,-1.6489;4.106,.1361,.2526; 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/ CONF28 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 45 634.3395486338 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) -0.0272629412 0.000000 0.980809 0.000000 0.964067 1.567928 0.000000 5.302613 5.114598 6.259650 0.000000 3.624844 4.142163 4.377378 3.669685 0.000000 1.797311 2.339312 2.467235 4.710085 2.340933 0.000000 2.768262 1.830660 3.368234 4.589598 4.999982 3.605473 0.000000 3.466883 2.486532 3.888103 5.376993 5.947429 4.421158 0.964377 0.000000 5.055244 4.687953 6.002875 1.022422 4.140141 4.666128 3.853565 4.552940 0.000000 4.453634 4.070171 5.399245 1.686002 3.766704 3.924848 3.303588 4.025889 1.046318 0.000000 3.167883 2.347056 3.833840 4.114201 4.998296 4.015377 0.980184 1.566605 3.375266 3.082548 0.000000 4.697661 4.274821 5.605189 1.650868 4.323309 4.662204 3.385324 4.074071 1.002977 1.635872 2.712640 0.000000 4.166307 4.657464 4.920376 3.458999 0.980771 3.173160 5.409242 6.373165 4.094638 3.970017 5.233894 4.212984 0.000000 4.736006 5.351238 5.377500 4.327137 1.566169 3.720677 6.269904 7.230898 5.025023 4.921345 6.115501 5.141668 0.964177 0.000000 5.789265 5.845876 6.710893 1.513779 3.244097 4.974498 5.719696 6.590803 2.529739 2.998906 5.269862 2.974052 2.737815 3.394849 0.000000 5.271986 5.479702 6.153574 2.142750 2.383092 4.351251 5.660543 6.586104 3.057457 3.281879 5.300594 3.396687 1.792802 2.419084 0.979864 0.000000 2.741259 3.167734 3.450199 4.314873 1.828130 0.983209 4.121763 4.965385 4.394627 3.633624 4.468845 4.591431 2.774745 3.331868 4.455081 3.821257 0.000000 3.326389 3.796808 3.863029 5.116027 2.460957 1.568411 4.816163 5.582864 5.205617 4.383605 5.277459 5.481749 3.441458 3.824319 5.188611 4.531605 0.964593 0.000000 3.761090 3.369131 4.641585 3.016673 3.657987 3.072983 2.829152 3.516476 2.503846 1.463143 3.066349 2.876189 4.197447 5.099970 4.055864 4.054103 2.823371 3.413527 0.000000 3.296815 2.703917 4.113245 3.596639 4.129419 3.064950 1.922637 2.558585 2.925854 2.000628 2.330174 2.996110 4.673850 5.577216 4.725474 4.702619 3.122773 3.733305 0.974866 0.000000 3.317874 3.171496 4.187419 3.291664 2.890544 2.256223 3.193246 3.972259 3.046990 2.077336 3.508192 3.399865 3.576814 4.411570 4.001841 3.772517 1.871155 2.448572 0.977150 1.559734 0.000000 2.860636 3.080315 3.545153 3.798629 3.080107 3.317992 3.719547 4.590175 3.886643 3.895329 3.286474 3.313721 2.869341 3.491621 3.961812 3.533571 3.689771 4.604455 4.200046 4.088832 3.960843 0.000000 3.253647 3.620069 3.982023 3.508463 2.314160 3.191416 4.330323 5.257302 3.831240 3.844275 3.965520 3.472753 1.940197 2.542433 3.345559 2.756799 3.339839 4.227342 4.189693 4.294023 3.814601 0.972712 0.000000 1.947467 2.316713 2.581300 4.369323 3.066135 2.672551 3.363834 4.215532 4.347491 4.129604 3.167355 3.827194 3.133320 3.711622 4.617608 4.106491 3.256571 4.107589 4.091301 3.857590 3.745499 0.971933 1.551529 0.000000 4.066501 3.584279 4.832996 3.125003 4.735211 4.648365 2.791484 3.417703 2.622873 2.923046 1.870629 1.647434 4.613662 5.475185 4.131824 4.306667 4.909482 5.847311 3.671940 3.379736 4.068072 2.601725 3.197836 3.057960 0.000000 4.823689 4.336778 5.507713 3.743496 5.555360 5.548347 3.495139 3.960698 3.284648 3.754410 2.520557 2.283813 5.327776 6.137065 4.679740 4.931602 5.840680 6.785233 4.596791 4.280722 5.028376 3.146175 3.795256 3.687301 0.964546 0.000000 3.522329 3.262522 4.280077 3.208997 4.062345 4.108321 3.027468 3.793716 2.975268 3.187119 2.260337 2.124530 3.882587 4.680966 3.896147 3.861837 4.416285 5.372952 3.804313 3.578845 3.957712 1.613197 2.271363 2.176087 1.004318 1.594489 0.000000 6.694586 6.773005 7.611693 2.223187 3.878143 5.760751 6.626777 7.481787 3.228879 3.720726 6.186891 3.781717 3.346816 3.830775 0.962193 1.587198 5.147336 5.787081 4.770688 5.518548 4.714995 4.879004 4.208731 5.540861 5.025729 5.516422 4.830853 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:2.2838,1.4847,-.5059;2.6058,.6054,-.2142;3.0483,1.9848,-.814;-2.0344,-1.4169,.5193;-1.2286,2.1392,.1056;1.0531,2.1384,.6291;2.5435,-1.1332,.3558;3.3376,-1.6458,.5469;-1.1994,-1.9452,.7819;-.5888,-1.3457,1.384;1.9972,-1.6609,-.2638;-.6628,-2.1444,-.0417;-1.8651,1.8567,-.585;-2.2863,2.6529,-.9289;-3.1312,-.4877,.0447;-2.871,.4337,-.164;.2448,2.1856,1.1869;.3695,2.9106,1.8108;.384,-.4932,2.0679;1.2751,-.7105,1.7375;.2694,.4668,1.9261;.1284,.3846,-2.0314;-.6608,.879,-1.7503;.8904,.9133,-1.7405;.4594,-2.0734,-1.2457;.4569,-2.743,-1.94;.2969,-1.1792,-1.673;-4.0537,-.5091,.3171; 0.8254168 0.6898540 0.5719536 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= 1.26D-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= 576 570 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.675936351282 -688.694286345044 -0.018349993762 -688.694381524581 -0.000095179538 -688.694427223647 -0.000045699065 -688.694435839721 -0.000008616074 -688.694436046753 -0.000000207032 -688.694436084684 -0.000000037931 -688.694436087890 -0.000000003206 -688.694436087922 -0.000000000032 -688.694436088 9 6.863763593436e+02 -2.883699841937e+03 8.743167608130e+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. PT1313.100S Tue Aug 1 13:20:52 2023 -19.31608 -19.28803 -19.28779 -19.28519 -19.28301 -19.28253 -19.27633 -19.27190 -19.25581 -1.22308 -1.18397 -1.17775 -1.17165 -1.16753 -1.16740 -1.15876 -1.15531 -1.14025 -0.72732 -0.71505 -0.70667 -0.70333 -0.69784 -0.69408 -0.69124 -0.68886 -0.68098 -0.66704 -0.59526 -0.58385 -0.56819 -0.56435 -0.55650 -0.54496 -0.53746 -0.53160 -0.51725 -0.48833 -0.48560 -0.48508 -0.47994 -0.47784 -0.47269 -0.46920 -0.45494 -0.14267 -0.11186 -0.10392 -0.08284 -0.08002 -0.07433 -0.04489 -0.03443 -0.02634 -0.02431 -0.01345 -0.00879 -0.00571 0.00083 0.01629 0.02011 0.02661 0.02948 0.03444 0.04119 0.04776 0.05069 0.06240 0.06745 0.08097 0.08199 0.08426 0.09132 0.09353 0.09804 0.10556 0.10696 0.10947 0.11555 0.12183 0.12465 0.12707 0.12979 0.14075 0.14970 0.15063 0.15829 0.16491 0.17334 0.18571 0.20468 0.20919 0.23560 0.24415 0.26203 0.28116 0.28985 0.29913 0.31442 0.31948 0.33452 0.33576 0.34862 0.35224 0.36743 0.36975 0.37819 0.38550 0.39569 0.40069 0.41018 0.42055 0.42270 0.42718 0.43548 0.43918 0.45313 0.46545 0.47825 0.48489 0.49195 0.50389 0.50933 0.52100 0.52705 0.54543 0.54967 0.55695 0.58378 0.58547 0.60174 0.62025 0.63071 0.63600 0.64863 0.67859 0.68490 0.69630 0.70148 0.70599 0.71109 0.71675 0.72014 0.72715 0.74125 0.74801 0.75054 0.75607 0.76271 0.77175 0.78962 0.79364 0.79681 0.80056 0.80577 0.80888 0.81412 0.82465 0.83735 0.83797 0.84653 0.86169 0.86452 0.87148 0.87923 0.88110 0.88606 0.89583 0.90539 0.92046 0.92628 0.93878 0.94921 0.95587 0.95873 0.97065 0.98001 0.98583 0.99284 0.99724 1.01555 1.01905 1.03868 1.04562 1.05031 1.05920 1.06238 1.07291 1.07968 1.09568 1.10720 1.11352 1.12709 1.13832 1.14576 1.15079 1.16240 1.16741 1.17575 1.18920 1.20393 1.21677 1.22776 1.23654 1.26041 1.26660 1.26947 1.27898 1.28858 1.30110 1.30633 1.32628 1.35615 1.36693 1.36901 1.39004 1.39690 1.40172 1.40589 1.41587 1.43343 1.44160 1.44939 1.47221 1.48777 1.50145 1.52011 1.53786 1.53989 1.56689 1.58068 1.58540 1.60028 1.61029 1.64532 1.67107 1.67910 1.72073 1.72614 1.77182 1.80093 1.81793 1.84921 1.85511 1.89375 1.91107 1.92272 1.98991 2.02596 2.03923 2.04997 2.05845 2.06952 2.10034 2.10754 2.12054 2.21366 2.56268 2.56421 2.59550 2.60607 2.60699 2.62287 2.63572 2.63896 2.65331 2.67344 2.69261 2.71713 2.74386 2.76739 2.80360 2.83527 2.85710 2.88624 2.89824 2.93844 2.96015 3.01030 3.01361 3.03341 3.04938 3.06409 3.07258 3.09229 3.11840 3.12870 3.14403 3.15144 3.15525 3.16871 3.18178 3.19747 3.20596 3.20815 3.22508 3.23282 3.23856 3.24081 3.25145 3.26607 3.27523 3.29203 3.29370 3.30408 3.31582 3.31798 3.32143 3.33595 3.34000 3.35333 3.35900 3.37478 3.37609 3.39366 3.39853 3.41106 3.41710 3.43602 3.45123 3.47725 3.62619 3.64850 3.66725 3.68161 3.69732 3.71686 3.73850 3.77570 3.79869 3.83628 3.85814 3.86547 3.88097 3.89723 3.91479 3.93861 3.95516 3.96274 3.97172 3.98942 3.99626 4.01704 4.03726 4.04446 4.04758 4.06799 4.11743 4.12649 4.17084 4.20248 4.21027 4.21347 4.23300 4.24850 4.25296 4.26611 4.28478 4.29951 4.46571 4.47920 4.48275 4.49405 4.50112 4.50224 4.53461 4.57537 4.59255 4.64464 4.65528 4.67820 4.68534 4.69090 4.70966 4.73223 4.74758 4.75861 4.78415 4.90633 4.93993 4.96393 4.99049 5.00444 5.01814 5.02106 5.02939 5.04747 5.05217 5.06348 5.06873 5.08030 5.08730 5.09399 5.10074 5.11043 5.11510 5.13330 5.14047 5.15419 5.15839 5.17257 5.18122 5.18407 5.18762 5.19743 5.21866 5.23208 5.24427 5.25066 5.25750 5.26521 5.27090 5.28737 5.30383 5.31606 5.32856 5.33464 5.33754 5.37649 5.38082 5.38766 5.41132 5.42084 5.42568 5.42748 5.43729 5.44294 5.45061 5.45871 5.47950 5.48408 5.51086 5.52506 5.53762 5.54967 5.57056 5.58348 5.59730 5.59945 5.61769 5.62873 5.63707 5.63886 5.65909 5.67902 5.68375 5.69876 5.73403 5.76457 6.55377 6.63637 6.75641 6.81673 6.82087 6.82977 6.83906 6.84414 6.85979 6.86658 6.88072 6.88791 6.89452 6.91459 6.92316 6.93333 6.96126 6.98600 7.03194 14.20703 14.21387 14.21562 14.22034 14.22553 14.22844 14.24275 14.25017 14.25749 14.26085 14.26919 14.27643 14.27690 14.28127 14.28737 14.29025 14.31168 14.31437 14.32721 14.33471 14.33646 14.34228 14.34560 14.35659 14.35889 14.38221 14.38480 14.52536 14.53173 14.53557 14.53778 14.54427 14.54873 14.55791 14.56383 14.69386 14.76315 14.87104 14.89565 14.90143 14.90546 14.90774 14.91822 14.92085 14.95523 49.84383 49.85281 49.85704 49.88721 49.89322 49.91369 49.92123 49.93689 49.95581 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 -0.653110 0.375661 0.295760 0.534201 0.394512 0.392772 -0.643028 0.300870 -0.697925 0.575433 0.360861 0.443679 -0.659779 0.279272 -0.635959 0.389779 -0.681146 0.292501 -0.656089 0.315833 0.370136 -0.623468 0.326847 0.308750 -0.773572 0.301162 0.503551 0.262495 1.00000 1.2775 2.0991 -0.2869 2.4740 -18.0242 -28.0318 -55.8189 -4.5483 -0.7802 6.6229 15.9341 5.9265 -21.8606 -4.5483 -0.7802 6.6229 -6.4714 32.3432 -2.1563 14.1409 8.0750 2.9456 4.7383 5.0460 -11.6159 3.6785 -528.6912 -631.9106 -589.4959 -17.4988 -32.4711 -51.6733 86.0236 -0.9018 65.1493 -200.6960 -265.4055 -151.7405 -57.7975 16.0137 -6.8744 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-169 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF28 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6944361 RMSD=5.287e-09 Dipole=-0.5766381,-0.7765404,-0.1088203 Quadrupole=11.1784753,5.1515834,-16.3300587,-4.0795104,-0.4071239,-4.6990703 PG=C01 [X(H19O9)] 0 -2.3989493655 -1.2754822594 -0.4619697978 0 -2.6353111643 -0.3733616755 -0.158163554 0 -3.210742341 -1.7024731166 -0.7587790916 0 2.1802999671 1.2191670279 0.4997528086 0 1.0513927724 -2.2469234819 0.0774137188 0 -1.2109015815 -2.0463585122 0.6446553322 0 -2.4068442926 1.3477158191 0.4223618343 0 -3.1481533055 1.9277500582 0.6322292136 0 1.4009959464 1.8178210207 0.7819688621 0 0.7504095935 1.2702282909 1.3916091197 0 -1.8270319229 1.8296486871 -0.2039922226 0 0.8692088002 2.0712146564 -0.0297929149 0 1.6977274846 -2.0166248292 -0.6233897461 0 2.0394283718 -2.8443729552 -0.980757286 0 3.1803281398 0.1995976409 -0.0021922422 0 2.8347959634 -0.6929682613 -0.2121125184 0 -0.3998836836 -2.1704062759 1.1864683255 0 -0.577488071 -2.8866411123 1.8076795674 0 -0.2820978456 0.5024878401 2.0882375896 0 -1.1560569352 0.8014280865 1.7764788738 0 -0.2566841103 -0.4626584064 1.9376766222 0 -0.1822501372 -0.359783871 -2.0211304759 0 0.5645063003 -0.9251459038 -1.7586640148 0 -0.9829930709 -0.8205818547 -1.719252314 0 -0.2769236509 2.1112764667 -1.2125071324 0 -0.2273125786 2.7838169961 -1.9021283775 0 -0.2031386658 1.2097473124 -1.6489197191 0 4.1060077686 0.1360674098 0.2525566041