Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization 6Agua-solo CONF43 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.7809,-1.6788,1.1354;-.2009,-.9366,1.4144;-.2079,-2.451,1.1837;-1.3192,.4779,-1.5152;-1.1518,-1.7278,-2.0151;.601,1.1854,1.1863;-.0234,2.5206,.3724;-.6429,2.1322,-.2893;2.343,-1.2362,-.3478;1.5773,-1.3547,-.9195;.7129,2.8537,-.1521;2.0022,-.6791,.3674;-.613,-1.1049,-1.5175;-.73,-1.3589,-.5731;-1.6916,1.3848,-1.4344;-2.5213,1.2622,-.9618;.9551,.3668,1.6147;1.1629,.6079,2.5224; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212923/Gau-13853.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212923/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 6Agua-solo CONF43 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 6 6 7 7 8 9 9 12 13 15 17 2 3 14 17 13 15 13 7 17 8 11 15 10 12 17 14 16 18 0.9824 0.9627 1.739 1.7537 1.7332 0.9838 0.9622 1.6838 0.9895 0.9861 0.9634 1.7233 0.9629 0.9685 1.9355 0.9849 0.9627 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 8 10 4 4 5 4 4 8 2 2 2 6 6 12 1 1 1 7 7 7 9 13 13 13 15 15 15 17 17 17 17 17 17 3 14 14 8 11 11 12 5 14 14 8 16 16 6 12 18 12 18 18 103.9122 97.0547 100.336 104.1772 104.7094 104.5329 103.2631 111.3253 100.7122 105.2153 102.9496 104.4242 104.681 109.2386 83.1915 115.8748 111.2063 106.1711 128.8077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 13 7 7 9 1 1 13 7 7 9 1 2 4 6 8 12 14 2 4 6 8 12 14 17 15 17 15 17 13 17 15 17 15 17 13 4 6 5 1 3 6 4 6 5 1 3 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.2662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.2602 176.5075 177.7398 172.0092 173.7521 188.1342 181.4226 179.2353 181.2403 189.522 177.1967 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 3 3 3 14 14 14 6 6 11 11 8 8 8 11 11 11 10 10 10 5 5 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 4 5 4 5 6 12 18 6 12 18 4 16 4 16 2 12 18 2 12 18 2 6 18 8 16 8 16 -61.8744 -178.6698 -166.9647 76.2399 153.6835 44.5258 -84.5936 52.8927 -56.265 174.6156 -23.2129 85.4538 85.8894 -165.4439 -23.3964 65.532 -149.5059 -132.4257 -43.4973 101.4648 47.0878 -59.9131 163.1931 171.1889 63.1498 60.3102 -47.7288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 292.1792801618 18 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= 204 RedAO= T EigKep= 2.94D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 25 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00181 0.00269 0.00324 0.00447 0.00809 0.00937 0.01218 0.01392 0.01466 0.01516 0.01628 0.02172 0.02738 0.03073 0.03848 0.03944 0.04387 0.04685 0.05448 0.05708 0.05934 0.06406 0.06755 0.07120 0.07648 0.08303 0.08417 0.08669 0.09205 0.10436 0.10934 0.12528 0.14721 0.19283 0.34360 0.47541 0.48330 0.49266 0.50513 0.51949 0.53181 0.54560 0.54863 0.54958 0.55056 0.55179 0.59678 -2.06298431e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 1.85857 1.82411 3.34830 3.37309 3.34020 1.85930 1.82374 3.29497 1.86694 1.86371 1.82397 3.32729 1.84088 1.84357 3.54515 1.86373 1.82389 1.82340 1.83419 1.71881 1.90788 1.82944 1.91346 1.83597 1.79979 2.07686 1.85574 1.85725 1.87059 1.83603 1.92354 1.87824 1.56317 2.09559 1.81336 1.85840 2.21638 2.97158 3.04447 2.99623 3.08649 3.02165 2.92276 3.18170 3.09444 3.14189 3.15057 3.33319 3.10911 -1.12113 2.89809 -3.00502 1.01420 3.12756 1.31828 -1.01588 1.18535 -0.62393 -2.95810 0.08461 2.06498 2.09752 -2.20530 -0.80865 0.79948 -3.08971 -2.75537 -1.14724 1.24676 0.61190 -1.26071 2.84435 2.90054 0.85638 0.79154 -1.25262 -0.00014 -0.00008 0.00000 0.00005 0.00004 -0.00009 -0.00003 -0.00005 -0.00001 -0.00005 -0.00002 0.00002 -0.00002 -0.00005 -0.00001 -0.00005 -0.00004 -0.00004 0.00003 -0.00004 -0.00002 -0.00008 0.00004 -0.00001 -0.00008 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00004 0.00003 -0.00002 -0.00002 -0.00000 0.00001 0.00004 0.00005 -0.00006 0.00001 0.00002 -0.00000 -0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00005 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00005 0.00003 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 1.85857 1.82411 3.34830 3.37310 3.34021 1.85930 1.82374 3.29497 1.86694 1.86371 1.82397 3.32730 1.84088 1.84357 3.54515 1.86373 1.82389 1.82340 1.83419 1.71881 1.90788 1.82943 1.91346 1.83597 1.79979 2.07685 1.85573 1.85725 1.87059 1.83603 1.92354 1.87824 1.56318 2.09559 1.81336 1.85840 2.21637 2.97158 3.04447 2.99623 3.08649 3.02165 2.92277 3.18169 3.09445 3.14188 3.15057 3.33319 3.10910 -1.12113 2.89809 -3.00503 1.01420 3.12757 1.31828 -1.01588 1.18536 -0.62393 -2.95809 0.08461 2.06497 2.09751 -2.20531 -0.80865 0.79949 -3.08971 -2.75537 -1.14723 1.24676 0.61189 -1.26072 2.84435 2.90054 0.85639 0.79154 -1.25261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000036 0.000021 0.000005 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.107399e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 6 6 7 7 8 9 9 12 13 15 17 2 3 14 17 13 15 13 7 17 8 11 15 10 12 17 14 16 18 0.9835 0.9653 1.7718 1.785 1.7676 0.9839 0.9651 1.7436 0.9879 0.9862 0.9652 1.7607 0.9742 0.9756 1.876 0.9862 0.9652 0.9649 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 8 10 4 4 5 4 4 8 2 2 2 6 6 12 1 1 1 7 7 7 9 13 13 13 15 15 15 17 17 17 17 17 17 3 14 14 8 11 11 12 5 14 14 8 16 16 6 12 18 12 18 18 105.0911 98.4806 109.3135 104.819 109.633 105.1936 103.1202 118.9951 106.3259 106.4126 107.177 105.1966 110.2105 107.6155 89.5633 120.0684 103.8978 106.4784 126.989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 13 7 7 9 1 1 13 7 7 9 2 4 6 8 12 14 2 4 6 8 12 17 15 17 15 17 13 17 15 17 15 17 4 6 5 1 3 6 4 6 5 1 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.2592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4354 171.6715 176.8426 173.128 167.462 182.2978 177.2985 180.0169 180.5145 190.9777 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 2 2 3 3 3 3 3 14 14 14 6 6 11 11 8 8 8 11 11 11 10 10 10 5 5 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 4 5 4 5 6 12 18 6 12 18 4 16 4 16 2 12 18 2 12 18 2 6 18 8 16 8 -64.2359 166.0485 -172.1749 58.1094 179.1963 75.5319 -58.2058 67.9157 -35.7487 -169.4864 4.848 118.3145 120.1789 -126.3546 -46.3322 45.8069 -177.0271 -157.8711 -65.732 71.434 35.0591 -72.2333 162.9695 166.1888 49.0672 45.3518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0141769418 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.7809,-1.6788,1.1354;-.2009,-.9366,1.4144;-.2079,-2.451,1.1837;-1.3192,.4779,-1.5152;-1.1518,-1.7278,-2.0151;.601,1.1854,1.1863;-.0234,2.5207,.3724;-.6429,2.1322,-.2893;2.343,-1.2362,-.3478;1.5773,-1.3547,-.9195;.7129,2.8537,-.1521;2.0022,-.6791,.3674;-.613,-1.1049,-1.5175;-.73,-1.3589,-.5731;-1.6916,1.3848,-1.4344;-2.5212,1.2622,-.9618;.9551,.3668,1.6147;1.1629,.6079,2.5224; 0.000000 0.982416 0.000000 0.962709 1.531909 0.000000 3.459312 3.440092 4.134862 0.000000 3.172622 3.645822 3.412615 2.267786 0.000000 3.180544 2.279881 3.725264 3.389141 4.669916 0.000000 4.334896 3.615195 5.040750 3.068450 5.002282 1.683799 0.000000 4.070939 3.537695 4.833656 2.167346 4.258789 2.149639 0.986116 0.000000 3.486267 3.109142 3.213728 4.208679 3.903203 3.354467 4.498088 4.501703 0.000000 3.144614 2.963840 2.968555 3.478903 2.964323 3.440903 4.387421 4.181471 0.962942 0.000000 4.942933 4.201815 5.547229 3.410596 5.285626 2.141763 0.963412 1.541877 4.407187 4.364238 0.000000 3.055305 2.452867 2.948001 3.989346 4.089476 2.471939 3.787023 3.915501 0.968503 1.514325 3.796438 0.000000 2.719395 2.965509 3.045002 1.733185 0.962249 3.745634 4.130854 3.462424 3.181710 2.284118 4.392350 3.251676 0.000000 1.738956 2.099701 2.133428 2.146724 1.547026 3.367580 4.055136 3.503710 3.083654 2.333113 4.472695 2.968442 0.984855 0.000000 4.101133 3.965732 4.875354 0.983768 3.212034 3.487685 2.708786 1.723301 4.932412 4.295984 3.095679 4.598973 2.714613 3.032258 0.000000 4.009580 3.983089 4.872597 1.538311 3.453297 3.790589 3.098852 2.176568 5.502743 4.862906 3.694297 5.098747 3.090884 3.198434 0.962692 0.000000 2.725426 1.753660 3.078684 3.870586 4.690599 0.989464 2.672050 3.048818 2.889127 3.126137 3.060222 1.935455 3.799375 3.256394 4.163959 4.418730 0.000000 3.306221 2.339434 3.609429 4.741380 5.603778 1.560287 3.112661 3.672883 3.609889 3.983757 3.521292 2.646666 4.733726 4.127186 4.940500 5.112825 0.961923 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.2848,-.6449,1.6825;1.0623,.256,1.36;2.2214,-.7384,1.4802;-1.4596,-1.4151,-.2775;.2767,-2.8726,-.339;-.2983,1.7222,.2659;-1.9249,1.6154,-.156;-2.113,.6474,-.1497;2.1532,.3283,-1.5505;1.6948,-.5102,-1.4323;-1.9528,1.8611,-1.0871;1.7187,.9113,-.9107;.1886,-1.9213,-.4539;.5892,-1.5252,.354;-2.3657,-1.0572,-.1404;-2.5709,-1.2685,.7761;.6648,1.7274,.4926;.8243,2.5497,.9656; 1.6519440 1.2990044 1.0280757 -19.12531 -19.12499 -19.12394 -19.12347 -19.12293 -19.11470 -1.02910 -1.01870 -1.01753 -1.00595 -1.00051 -0.99909 -0.54031 -0.53545 -0.53138 -0.53031 -0.52991 -0.52047 -0.43680 -0.42483 -0.40117 -0.39877 -0.39433 -0.37363 -0.32784 -0.32610 -0.32478 -0.32217 -0.32158 -0.31591 0.00769 0.04848 0.05100 0.07106 0.08740 0.09126 0.11861 0.12317 0.12508 0.14055 0.14579 0.15769 0.16435 0.17480 0.17870 0.18432 0.19088 0.20395 0.21290 0.21415 0.21787 0.23131 0.24463 0.25195 0.25705 0.26594 0.27599 0.27862 0.29603 0.29824 0.33851 0.35501 0.38851 0.41577 0.42583 0.44580 0.49344 0.51168 0.52269 0.54267 0.55207 0.56257 0.57717 0.59138 0.61390 0.62884 0.64196 0.66629 0.92184 0.92482 0.95108 0.96268 0.98323 0.99798 1.00432 1.01657 1.02696 1.03551 1.04396 1.05416 1.07344 1.08099 1.08563 1.09617 1.10856 1.12484 1.19317 1.24111 1.25330 1.26139 1.27883 1.29236 1.31574 1.32526 1.33529 1.33653 1.37439 1.39428 1.41306 1.44094 1.45003 1.46736 1.48259 1.53307 1.56517 1.58642 1.60256 1.61060 1.63501 1.68982 1.70049 1.71533 1.73074 1.78432 1.79356 1.82903 2.01136 2.01942 2.03652 2.05092 2.06358 2.11223 2.24448 2.30141 2.33301 2.35047 2.39549 2.40736 2.53472 2.57469 2.58677 2.62794 2.65473 2.66646 2.70194 2.72788 2.74107 2.78324 2.80628 2.82254 3.07093 3.07763 3.08219 3.09560 3.10842 3.11251 3.12049 3.14351 3.14769 3.16290 3.17955 3.18725 3.29170 3.30683 3.32510 3.33316 3.35038 3.36432 3.65735 3.68765 3.71005 3.71783 3.73598 3.75365 3.89280 3.90664 3.91546 3.92157 3.92879 3.95156 4.95690 4.99355 5.00434 5.01093 5.02824 5.04392 5.34071 5.38899 5.40410 5.41261 5.44260 5.47946 5.65004 5.66674 5.67052 5.68264 5.68826 5.71196 49.86729 49.88040 49.88801 49.92469 49.92576 49.95425 1-A. -0.4136 -1.0234 3.0476 3.2414 -50.1922 -27.2575 -48.3837 -1.2780 7.0946 -0.1925 -8.2477 14.6870 -6.4392 -1.2780 7.0946 -0.1925 3.5725 -11.7542 1.1862 13.9993 -10.7224 33.7961 -23.4507 7.4957 5.2186 20.9427 -795.1779 -340.6082 -332.6978 -17.2953 51.8255 13.0317 14.6505 24.6214 16.4544 -207.1728 -177.6266 -115.0540 -24.9468 15.4412 -8.8895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8714,-1.6573,1.324;-.1685,-1.0031,1.5371;-.5153,-2.5093,1.6052;-1.1294,.368,-1.5829;-1.0705,-1.9974,-1.9157;.672,1.1118,1.3132;-.1563,2.4599,.5806;-.577,2.0872,-.2298;2.1112,-.8141,-.7862;1.2412,-1.0539,-1.1531;.4893,3.101,.2585;1.8877,-.4376,.0857;-.6347,-1.3176,-1.3872;-.8029,-1.5481,-.4431;-1.3171,1.3323,-1.6379;-2.2782,1.4062,-1.5893;1.0811,.2684,1.6252;1.5102,.4671,2.4663; 0.000000 0.983513 0.000000 0.965280 1.547064 0.000000 3.552232 3.540838 4.338209 0.000000 3.263592 3.704577 3.601019 2.389433 0.000000 3.170127 2.286801 3.821936 3.490771 4.809290 0.000000 4.244415 3.592730 5.086414 3.162800 5.189849 1.743626 0.000000 4.064780 3.583206 4.949681 2.256426 4.446316 2.211905 0.986231 0.000000 3.749601 3.260420 3.935908 3.540260 3.577622 3.191854 4.210539 3.994193 0.000000 3.311050 3.037580 3.579401 2.797553 2.610741 3.331203 4.159972 3.744984 0.974153 0.000000 5.062400 4.348736 5.856478 3.671491 5.757911 2.258933 0.965206 1.550236 4.364576 4.452050 0.000000 3.260905 2.579625 3.517886 3.540625 3.897361 2.320730 3.580346 3.542525 0.975575 1.527146 3.808852 0.000000 2.742642 2.977870 3.223228 1.767557 0.965081 3.860262 4.286067 3.596602 2.855642 1.908779 4.847209 3.050609 0.000000 1.771842 2.149584 2.280903 2.253218 1.562668 3.512118 4.186869 3.648553 3.024632 2.219615 4.876049 2.958397 0.986246 0.000000 4.231897 4.105348 5.091008 0.983902 3.350329 3.565660 2.745974 1.760728 4.133431 3.531807 3.160295 4.046470 2.747777 3.160420 0.000000 4.455449 4.475450 5.351943 1.548370 3.626155 4.149044 3.212617 2.281638 4.984065 4.316031 3.734391 4.853831 3.187561 3.495355 0.965160 0.000000 2.758813 1.784964 3.203838 3.897181 4.722437 0.987943 2.724910 3.082003 2.836857 3.081080 3.200272 1.876011 3.812354 3.335741 4.186988 4.786670 0.000000 3.389614 2.417231 3.701750 4.834570 5.651173 1.564564 3.210071 3.774992 3.547030 3.935197 3.585276 2.574619 4.757649 4.228022 5.058295 5.628621 0.964901 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.6283,.1418,1.6797;1.2184,.8671,1.157;2.5779,.311,1.6427;-.8742,-1.7504,.0137;1.3347,-2.6613,.0343;-.6247,1.73,.114;-2.2439,1.0926,.2247;-2.1362,.1154,.1466;1.201,.2477,-2.044;1.1477,-.5705,-1.5179;-2.7495,1.3545,-.5547;.9395,.9383,-1.4065;.8889,-1.8151,-.0941;1.2317,-1.2105,.6057;-1.849,-1.6178,.0302;-2.1511,-2.0605,.8329;.3353,1.9541,.0503;.4008,2.9108,.158; 1.5305466 1.3665004 1.1115154 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 4.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -1.62703751e-01 -4.02648785e-01 1.19903294e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.002438740 0.000178167 0.000041220 0.001628179 0.001997357 0.000415541 0.000890469 -0.003347697 0.000758565 0.000820778 -0.002303889 -0.000501441 -0.001424733 -0.001901906 -0.002127626 -0.000145035 0.000980994 -0.000136291 0.000154457 0.001355376 0.001252760 -0.001276982 -0.000372479 -0.001358815 0.004746983 -0.001711874 -0.001080389 -0.004518125 -0.000725701 -0.003479119 0.001699132 0.001634458 -0.000755435 -0.002441387 0.003374204 0.004682630 0.003088594 0.001409629 -0.000818011 -0.000075330 -0.000757628 0.001720670 0.000268066 0.002505682 -0.000997171 -0.002954696 0.000157549 0.000848659 0.000984208 -0.002950978 -0.001268291 0.000994162 0.000478735 0.002802544 0.004746983 0.001961742 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877208009621 -458.877212851433 -0.000004841812 -458.877212866832 -0.000000015400 -458.877212904718 -0.000000037886 -458.877212908782 -0.000000004065 -458.877212908788 -0.000000000006 -458.877212908811 -0.000000000023 -458.877212909 7 4.572890151858e+02 -1.670942745285e+03 4.619808971747e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT6490.400S Fri Sep 30 02:52:47 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.719782 0.417709 0.309884 0.437475 0.331841 0.451235 -0.742543 0.430788 -0.709227 0.330223 0.312377 0.383283 -0.766714 0.426992 -0.741804 0.311867 -0.803871 0.340267 -0.00000 -19.12954 -19.12816 -19.12484 -19.12389 -19.12360 -19.10613 -1.02741 -1.01849 -1.01566 -1.00455 -1.00068 -0.99155 -0.54513 -0.53912 -0.53229 -0.52996 -0.52816 -0.51401 -0.43497 -0.42600 -0.40001 -0.39603 -0.39109 -0.36903 -0.33029 -0.32772 -0.32409 -0.32314 -0.32245 -0.30955 0.00871 0.04908 0.05028 0.07202 0.08697 0.09250 0.12084 0.12243 0.12583 0.14121 0.14411 0.15509 0.16299 0.17006 0.17512 0.18495 0.19120 0.20267 0.21555 0.21767 0.23081 0.23733 0.24567 0.24948 0.25580 0.27483 0.27806 0.28180 0.28577 0.28945 0.33975 0.34921 0.36473 0.39554 0.44236 0.45882 0.49990 0.51379 0.51956 0.52598 0.55086 0.56565 0.58294 0.59287 0.61574 0.62229 0.63766 0.65696 0.92592 0.93994 0.95010 0.96686 0.98384 1.00322 1.01162 1.02911 1.03512 1.03934 1.04635 1.05962 1.07479 1.08415 1.09080 1.09640 1.11044 1.11429 1.20582 1.23480 1.24131 1.25803 1.28782 1.29927 1.31085 1.32369 1.32648 1.34920 1.36489 1.38395 1.39759 1.40979 1.43329 1.46592 1.50145 1.53509 1.55241 1.57651 1.60195 1.61084 1.62487 1.64333 1.69857 1.70948 1.74285 1.76013 1.83079 1.84630 2.01388 2.02301 2.03331 2.04722 2.05742 2.21597 2.27265 2.28819 2.31514 2.32951 2.37231 2.37366 2.52510 2.54889 2.55337 2.58116 2.60116 2.62317 2.69724 2.71091 2.71945 2.75031 2.77066 2.83628 3.07025 3.08110 3.09062 3.09892 3.11297 3.12006 3.12717 3.14183 3.14944 3.16167 3.16550 3.18333 3.28926 3.30752 3.31455 3.32186 3.33711 3.38067 3.67252 3.68903 3.70518 3.70809 3.72306 3.73266 3.89718 3.89769 3.90717 3.91672 3.93846 3.94244 4.95991 4.99391 4.99609 5.00718 5.01993 5.03726 5.34152 5.38303 5.39649 5.40548 5.45016 5.47570 5.64314 5.65332 5.65831 5.66904 5.67207 5.73060 49.86855 49.87282 49.89081 49.91003 49.92683 49.94571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.728678 0.413899 0.316906 0.428780 0.345464 0.429336 -0.741945 0.424824 -0.749672 0.358916 0.316611 0.376273 -0.743420 0.405776 -0.748853 0.319666 -0.771247 0.347366 0.00000 2.57021573e-01 -6.01902274e-02 1.55750727e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6533 -0.1530 3.9588 4.0152 -34.5057 -22.6533 -56.2909 -2.9280 8.5555 -4.5431 3.3110 15.1633 -18.4742 -2.9280 8.5555 -4.5431 13.0794 6.0001 21.9326 12.7074 -2.8384 15.4187 -18.8371 -6.0225 9.6558 19.1376 -515.1071 -310.2999 -437.0061 -11.9342 79.0372 -22.7901 -20.7635 31.7114 3.3582 -150.0583 -161.3610 -133.2100 -32.9972 -3.2490 0.9246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8772129 1.966E-9 5.538E-5 -6.1597411,5.6986132,0.4611279,6.5435076,11.7816013,0.7566246 C01 [X(H12O6)] -1.2362633 -0.4317874 0.8835862 0.000124536 0.000030397 0.000094753 -0.000153939 -0.000123036 -0.000085702 -0.000050610 0.000040948 -0.000071114 -0.000027080 0.000129461 -0.000003654 0.000032616 0.000045970 -0.000022472 -0.000078308 -0.000007601 -0.000012811 0.000022671 0.000024598 0.000028286 0.000079511 -0.000035191 0.000072982 -0.000003489 0.000007956 0.000001380 0.000009039 0.000015476 0.000048737 -0.000031252 -0.000007788 0.000006782 0.000014021 -0.000015515 -0.000020129 0.000008222 -0.000102457 0.000036740 0.000030726 0.000029724 -0.000052135 -0.000040470 -0.000055593 -0.000006671 0.000042045 -0.000008463 -0.000017178 -0.000027012 0.000046312 0.000067601 0.000048771 -0.000015196 -0.000065395 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8714,-1.6573,1.324;-.1685,-1.0031,1.5371;-.5153,-2.5093,1.6052;-1.1294,.368,-1.5829;-1.0705,-1.9974,-1.9157;.672,1.1118,1.3132;-.1563,2.4599,.5806;-.577,2.0872,-.2298;2.1112,-.8141,-.7862;1.2412,-1.0539,-1.1531;.4893,3.101,.2585;1.8877,-.4376,.0857;-.6347,-1.3176,-1.3872;-.8029,-1.5481,-.4431;-1.3171,1.3323,-1.6379;-2.2782,1.4062,-1.5893;1.0811,.2684,1.6252;1.5102,.4671,2.4663; Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization 6Agua-solo CONF43 water EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8714,-1.6573,1.324;-.1685,-1.0031,1.5371;-.5153,-2.5093,1.6052;-1.1294,.368,-1.5829;-1.0705,-1.9974,-1.9157;.672,1.1118,1.3132;-.1563,2.4599,.5806;-.577,2.0872,-.2298;2.1112,-.8141,-.7862;1.2412,-1.0539,-1.1531;.4893,3.101,.2585;1.8877,-.4376,.0857;-.6347,-1.3176,-1.3872;-.8029,-1.5481,-.4431;-1.3171,1.3323,-1.6379;-2.2782,1.4062,-1.5893;1.0811,.2684,1.6252;1.5102,.4671,2.4663; Optimization 6Agua-solo CONF43 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF43/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 6 6 7 7 8 9 9 12 13 15 17 2 3 14 17 13 15 13 7 17 8 11 15 10 12 17 14 16 18 0.9835 0.9653 1.7718 1.785 1.7676 0.9839 0.9651 1.7436 0.9879 0.9862 0.9652 1.7607 0.9742 0.9756 1.876 0.9862 0.9652 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 8 10 4 4 5 4 4 8 2 2 2 6 6 12 1 1 1 7 7 7 9 13 13 13 15 15 15 17 17 17 17 17 17 3 14 14 8 11 11 12 5 14 14 8 16 16 6 12 18 12 18 18 105.0911 98.4806 109.3135 104.819 109.633 105.1936 103.1202 118.9951 106.3259 106.4126 107.177 105.1966 110.2105 107.6155 89.5633 120.0684 103.8978 106.4784 126.989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 13 7 7 9 1 1 13 7 7 9 1 2 4 6 8 12 14 2 4 6 8 12 14 17 15 17 15 17 13 17 15 17 15 17 13 4 6 5 1 3 6 4 6 5 1 3 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.2592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4354 171.6715 176.8426 173.128 167.462 182.2978 177.2985 180.0169 180.5145 190.9777 178.1387 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 3 3 3 14 14 14 6 6 11 11 8 8 8 11 11 11 10 10 10 5 5 14 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 4 5 4 5 6 12 18 6 12 18 4 16 4 16 2 12 18 2 12 18 2 6 18 8 16 8 16 -64.2359 166.0485 -172.1749 58.1094 179.1963 75.5319 -58.2058 67.9157 -35.7487 -169.4864 4.848 118.3145 120.1789 -126.3546 -46.3322 45.8069 -177.0271 -157.8711 -65.732 71.434 35.0591 -72.2333 162.9695 166.1888 49.0672 45.3518 -71.7698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00094 0.00119 0.00143 0.00212 0.00267 0.00363 0.00410 0.00473 0.00657 0.00726 0.00870 0.00956 0.01077 0.01191 0.01277 0.01326 0.01379 0.01517 0.01586 0.01605 0.01730 0.01835 0.01869 0.01887 0.02043 0.02095 0.03875 0.04253 0.05546 0.05685 0.06545 0.06861 0.07062 0.18388 0.33096 0.43227 0.43924 0.44768 0.45878 0.46599 0.48745 0.49776 0.52600 0.52639 0.52655 0.52748 0.52810 Angle between quadratic step and forces= 71.36 degrees. 1 2 3 0.00709228 0.00007644 0.00000001 0.00007919 0.00002401 0.00002401 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 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 1.85857 1.82411 3.34830 3.37309 3.34020 1.85930 1.82374 3.29497 1.86694 1.86371 1.82397 3.32729 1.84088 1.84357 3.54515 1.86373 1.82389 1.82340 1.83419 1.71881 1.90788 1.82944 1.91346 1.83597 1.79979 2.07686 1.85574 1.85725 1.87059 1.83603 1.92354 1.87824 1.56317 2.09559 1.81336 1.85840 2.21638 2.97158 3.04447 2.99623 3.08649 3.02165 2.92276 3.18170 3.09444 3.14189 3.15057 3.33319 3.10911 -1.12113 2.89809 -3.00502 1.01420 3.12756 1.31828 -1.01588 1.18535 -0.62393 -2.95810 0.08461 2.06498 2.09752 -2.20530 -0.80865 0.79948 -3.08971 -2.75537 -1.14724 1.24676 0.61190 -1.26071 2.84435 2.90054 0.85638 0.79154 -1.25262 -0.00014 -0.00008 0.00000 0.00005 0.00004 -0.00009 -0.00003 -0.00005 -0.00001 -0.00005 -0.00002 0.00002 -0.00002 -0.00005 -0.00001 -0.00005 -0.00004 -0.00004 0.00003 -0.00004 -0.00002 -0.00008 0.00004 -0.00001 -0.00008 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00004 0.00003 -0.00002 -0.00002 -0.00000 0.00001 0.00004 0.00005 -0.00006 0.00001 0.00002 -0.00000 -0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00005 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00005 0.00003 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00084 -0.00015 0.00198 0.00540 0.00408 -0.00043 -0.00008 -0.00156 0.00006 -0.00023 -0.00002 0.00236 -0.00002 0.00034 -0.00472 -0.00026 -0.00007 -0.00008 0.00033 -0.00091 -0.00377 -0.00609 0.00190 -0.00027 -0.00081 -0.00051 -0.00315 0.00035 0.00204 -0.00014 0.00166 0.00164 0.00310 0.01667 0.00377 0.00029 -0.02402 -0.00345 0.00037 -0.00064 0.00187 -0.00186 -0.00038 -0.00091 0.00087 0.00089 -0.00075 -0.00353 -0.00031 -0.00216 0.00052 -0.00134 0.00134 0.00277 -0.00194 0.01740 0.00744 0.00273 0.02207 0.00336 0.00533 0.00306 0.00503 -0.00648 -0.00199 -0.02906 -0.00392 0.00057 -0.02650 -0.00114 -0.00338 0.01121 -0.00283 -0.00564 -0.00000 -0.00280 -0.00084 -0.00015 0.00198 0.00541 0.00407 -0.00043 -0.00008 -0.00155 0.00006 -0.00023 -0.00002 0.00235 -0.00002 0.00034 -0.00472 -0.00026 -0.00007 -0.00008 0.00032 -0.00090 -0.00378 -0.00608 0.00189 -0.00027 -0.00081 -0.00052 -0.00314 0.00035 0.00203 -0.00014 0.00166 0.00160 0.00312 0.01668 0.00373 0.00014 -0.02399 -0.00345 0.00037 -0.00062 0.00186 -0.00184 -0.00037 -0.00093 0.00088 0.00089 -0.00077 -0.00352 -0.00033 -0.00216 0.00052 -0.00135 0.00134 0.00274 -0.00194 0.01744 0.00741 0.00273 0.02212 0.00336 0.00533 0.00306 0.00504 -0.00648 -0.00197 -0.02906 -0.00392 0.00059 -0.02650 -0.00111 -0.00334 0.01115 -0.00284 -0.00564 -0.00001 -0.00280 1.85773 1.82396 3.35028 3.37850 3.34427 1.85887 1.82366 3.29342 1.86700 1.86347 1.82395 3.32965 1.84086 1.84391 3.54043 1.86348 1.82382 1.82331 1.83451 1.71791 1.90410 1.82335 1.91534 1.83571 1.79898 2.07634 1.85259 1.85760 1.87263 1.83589 1.92520 1.87984 1.56630 2.11226 1.81709 1.85854 2.19238 2.96813 3.04484 2.99561 3.08834 3.01981 2.92239 3.18077 3.09532 3.14278 3.14980 3.32967 3.10878 -1.12329 2.89861 -3.00637 1.01554 3.13030 1.31634 -0.99844 1.19277 -0.62120 -2.93598 0.08798 2.07031 2.10058 -2.20027 -0.81513 0.79751 -3.11877 -2.75929 -1.14665 1.22026 0.61079 -1.26405 2.85550 2.89770 0.85075 0.79153 -1.25542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000036 0.035303 0.007100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.084475e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 292.8015438707 18 18 18 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) -0.0139647521 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983513 0.000000 0.965280 1.547064 0.000000 3.552232 3.540838 4.338209 0.000000 3.263592 3.704577 3.601019 2.389433 0.000000 3.170127 2.286801 3.821936 3.490771 4.809290 0.000000 4.244415 3.592730 5.086414 3.162800 5.189849 1.743626 0.000000 4.064780 3.583206 4.949681 2.256426 4.446316 2.211905 0.986231 0.000000 3.749601 3.260420 3.935908 3.540260 3.577622 3.191854 4.210539 3.994193 0.000000 3.311050 3.037580 3.579401 2.797553 2.610741 3.331203 4.159972 3.744984 0.974153 0.000000 5.062400 4.348736 5.856478 3.671491 5.757911 2.258933 0.965206 1.550236 4.364576 4.452050 0.000000 3.260905 2.579625 3.517886 3.540625 3.897361 2.320730 3.580346 3.542525 0.975575 1.527146 3.808852 0.000000 2.742642 2.977870 3.223228 1.767557 0.965081 3.860262 4.286067 3.596602 2.855642 1.908779 4.847209 3.050609 0.000000 1.771842 2.149584 2.280903 2.253218 1.562668 3.512118 4.186869 3.648553 3.024632 2.219615 4.876049 2.958397 0.986246 0.000000 4.231897 4.105348 5.091008 0.983902 3.350329 3.565660 2.745974 1.760728 4.133431 3.531807 3.160295 4.046470 2.747777 3.160420 0.000000 4.455449 4.475450 5.351943 1.548370 3.626155 4.149044 3.212617 2.281638 4.984065 4.316031 3.734391 4.853831 3.187561 3.495355 0.965160 0.000000 2.758813 1.784964 3.203838 3.897181 4.722437 0.987943 2.724910 3.082003 2.836857 3.081080 3.200272 1.876011 3.812354 3.335741 4.186988 4.786670 0.000000 3.389614 2.417231 3.701750 4.834570 5.651173 1.564564 3.210071 3.774992 3.547030 3.935197 3.585276 2.574619 4.757649 4.228022 5.058295 5.628621 0.964901 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.6283,.1418,1.6797;1.2184,.8671,1.157;2.5779,.311,1.6427;-.8742,-1.7504,.0137;1.3347,-2.6613,.0343;-.6247,1.73,.114;-2.2439,1.0926,.2247;-2.1362,.1154,.1466;1.201,.2477,-2.044;1.1477,-.5705,-1.5179;-2.7495,1.3545,-.5547;.9395,.9383,-1.4065;.8889,-1.8151,-.0941;1.2317,-1.2105,.6057;-1.849,-1.6178,.0302;-2.1511,-2.0605,.8329;.3353,1.9541,.0503;.4008,2.9108,.158; 1.5305466 1.3665004 1.1115154 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= 204 RedAO= T EigKep= 4.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877212908812 -458.877212909 1 4.572890192815e+02 -1.670942746536e+03 4.619808943301e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 5470 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929633. 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= 20910 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.55D+01 1.76D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.24D+00 1.94D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.40D-02 1.88D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.88D-05 6.98D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 6.90D-08 3.06D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 8.37D-11 7.81D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 6.51D-14 3.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.155 -0.497 67.162 0.531 0.091 60.638 60.081 -0.810 63.155 0.648 -0.432 56.066 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1569.200S Fri Sep 30 02:56:47 2022 -19.12954 -19.12816 -19.12484 -19.12389 -19.12360 -19.10613 -1.02741 -1.01849 -1.01566 -1.00455 -1.00068 -0.99155 -0.54513 -0.53912 -0.53229 -0.52996 -0.52816 -0.51401 -0.43497 -0.42600 -0.40001 -0.39603 -0.39109 -0.36903 -0.33029 -0.32772 -0.32409 -0.32314 -0.32245 -0.30955 0.00871 0.04908 0.05028 0.07202 0.08697 0.09250 0.12084 0.12243 0.12583 0.14121 0.14411 0.15509 0.16299 0.17006 0.17512 0.18495 0.19120 0.20267 0.21555 0.21767 0.23081 0.23733 0.24567 0.24948 0.25580 0.27483 0.27806 0.28180 0.28577 0.28945 0.33975 0.34921 0.36473 0.39554 0.44236 0.45882 0.49990 0.51379 0.51956 0.52598 0.55086 0.56565 0.58294 0.59287 0.61574 0.62229 0.63766 0.65696 0.92592 0.93994 0.95010 0.96686 0.98384 1.00322 1.01162 1.02911 1.03512 1.03934 1.04635 1.05962 1.07479 1.08415 1.09080 1.09640 1.11044 1.11429 1.20582 1.23480 1.24131 1.25803 1.28782 1.29927 1.31085 1.32369 1.32648 1.34920 1.36489 1.38395 1.39759 1.40979 1.43329 1.46592 1.50145 1.53509 1.55241 1.57651 1.60195 1.61084 1.62487 1.64333 1.69857 1.70948 1.74285 1.76013 1.83079 1.84630 2.01388 2.02301 2.03331 2.04722 2.05742 2.21597 2.27265 2.28819 2.31514 2.32951 2.37231 2.37366 2.52510 2.54889 2.55337 2.58116 2.60116 2.62317 2.69724 2.71091 2.71945 2.75031 2.77065 2.83628 3.07025 3.08110 3.09062 3.09892 3.11297 3.12006 3.12717 3.14183 3.14944 3.16167 3.16550 3.18333 3.28926 3.30752 3.31455 3.32186 3.33711 3.38067 3.67252 3.68903 3.70518 3.70809 3.72306 3.73266 3.89718 3.89769 3.90717 3.91672 3.93846 3.94244 4.95991 4.99391 4.99609 5.00718 5.01993 5.03726 5.34152 5.38303 5.39649 5.40548 5.45016 5.47570 5.64314 5.65332 5.65831 5.66904 5.67207 5.73060 49.86855 49.87282 49.89081 49.91002 49.92683 49.94571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.728678 0.413899 0.316906 0.428780 0.345464 0.429336 -0.741945 0.424824 -0.749673 0.358916 0.316611 0.376273 -0.743420 0.405776 -0.748853 0.319666 -0.771247 0.347366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.002127 -0.000510 -0.014483 0.007819 -0.000408 0.005455 0.00000 2.57021558e-01 -6.01902550e-02 1.55750734e+00 6.51554624e+01 -4.96522542e-01 6.71617226e+01 5.30677375e-01 9.07973566e-02 6.06377808e+01 -0.0014 -0.0011 0.0008 3.5548 7.3455 23.4541 26.0687 38.6164 49.1108 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0931 37.9105 49.0200 62.0648 86.5831 165.1357 178.1970 192.6150 204.7774 221.8271 227.9298 243.5924 249.5736 261.2672 264.8934 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0.038278 0.088138 24 0.108145e+01 0.034005 0.078300 25 0.106048e+01 0.025501 0.058718 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.569223e+06 5.755282 13.252027 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6533 -0.1530 3.9588 4.0152 -34.5057 -22.6533 -56.2909 -2.9280 8.5555 -4.5431 3.3110 15.1633 -18.4742 -2.9280 8.5555 -4.5431 13.0794 6.0001 21.9326 12.7074 -2.8384 15.4187 -18.8371 -6.0225 9.6558 19.1376 -515.1071 -310.2999 -437.0061 -11.9342 79.0372 -22.7901 -20.7635 31.7114 3.3582 -150.0583 -161.3610 -133.2100 -32.9972 -3.2490 0.9246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8772129 8.799E-10 5.538E-5 0.1451837 0.1607668 -458.7164461 -458.7155019 -458.7742468 -6.1597416,5.6986137,0.4611279,6.5435082,11.781602,0.7566244 C01 [X(H12O6)] -1.2362634 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0.000024594 0.000028303 0.000079504 -0.000035202 0.000072969 -0.000003471 0.000007955 0.000001378 0.000009018 0.000015471 0.000048727 -0.000031241 -0.000007781 0.000006779 0.000014020 -0.000015507 -0.000020114 0.000008225 -0.000102453 0.000036736 0.000030727 0.000029724 -0.000052128 -0.000040466 -0.000055589 -0.000006670 0.000042042 -0.000008462 -0.000017177 -0.000027013 0.000046298 0.000067592 0.000048778 -0.000015195 -0.000065382 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8714,-1.6573,1.324;-.1685,-1.0031,1.5371;-.5153,-2.5093,1.6052;-1.1294,.368,-1.5829;-1.0705,-1.9974,-1.9157;.672,1.1118,1.3132;-.1563,2.4599,.5806;-.577,2.0872,-.2298;2.1112,-.8141,-.7862;1.2412,-1.0539,-1.1531;.4893,3.101,.2585;1.8877,-.4376,.0857;-.6347,-1.3176,-1.3872;-.8029,-1.5481,-.4431;-1.3171,1.3323,-1.6379;-2.2782,1.4062,-1.5893;1.0811,.2684,1.6252;1.5102,.4671,2.4663; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8714,-1.6573,1.324;-.1685,-1.0031,1.5371;-.5153,-2.5093,1.6052;-1.1294,.368,-1.5829;-1.0705,-1.9974,-1.9157;.672,1.1118,1.3132;-.1563,2.4599,.5806;-.577,2.0872,-.2298;2.1112,-.8141,-.7862;1.2412,-1.0539,-1.1531;.4893,3.101,.2585;1.8877,-.4376,.0857;-.6347,-1.3176,-1.3872;-.8029,-1.5481,-.4431;-1.3171,1.3323,-1.6379;-2.2782,1.4062,-1.5893;1.0811,.2684,1.6252;1.5102,.4671,2.4663; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF43 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 292.8015438707 18 18 18 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) -0.0139647521 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983513 0.000000 0.965280 1.547064 0.000000 3.552232 3.540838 4.338209 0.000000 3.263592 3.704577 3.601019 2.389433 0.000000 3.170127 2.286801 3.821936 3.490771 4.809290 0.000000 4.244415 3.592730 5.086414 3.162800 5.189849 1.743626 0.000000 4.064780 3.583206 4.949681 2.256426 4.446316 2.211905 0.986231 0.000000 3.749601 3.260420 3.935908 3.540260 3.577622 3.191854 4.210539 3.994193 0.000000 3.311050 3.037580 3.579401 2.797553 2.610741 3.331203 4.159972 3.744984 0.974153 0.000000 5.062400 4.348736 5.856478 3.671491 5.757911 2.258933 0.965206 1.550236 4.364576 4.452050 0.000000 3.260905 2.579625 3.517886 3.540625 3.897361 2.320730 3.580346 3.542525 0.975575 1.527146 3.808852 0.000000 2.742642 2.977870 3.223228 1.767557 0.965081 3.860262 4.286067 3.596602 2.855642 1.908779 4.847209 3.050609 0.000000 1.771842 2.149584 2.280903 2.253218 1.562668 3.512118 4.186869 3.648553 3.024632 2.219615 4.876049 2.958397 0.986246 0.000000 4.231897 4.105348 5.091008 0.983902 3.350329 3.565660 2.745974 1.760728 4.133431 3.531807 3.160295 4.046470 2.747777 3.160420 0.000000 4.455449 4.475450 5.351943 1.548370 3.626155 4.149044 3.212617 2.281638 4.984065 4.316031 3.734391 4.853831 3.187561 3.495355 0.965160 0.000000 2.758813 1.784964 3.203838 3.897181 4.722437 0.987943 2.724910 3.082003 2.836857 3.081080 3.200272 1.876011 3.812354 3.335741 4.186988 4.786670 0.000000 3.389614 2.417231 3.701750 4.834570 5.651173 1.564564 3.210071 3.774992 3.547030 3.935197 3.585276 2.574619 4.757649 4.228022 5.058295 5.628621 0.964901 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.6283,.1418,1.6797;1.2184,.8671,1.157;2.5779,.311,1.6427;-.8742,-1.7504,.0137;1.3347,-2.6613,.0343;-.6247,1.73,.114;-2.2439,1.0926,.2247;-2.1362,.1154,.1466;1.201,.2477,-2.044;1.1477,-.5705,-1.5179;-2.7495,1.3545,-.5547;.9395,.9383,-1.4065;.8889,-1.8151,-.0941;1.2317,-1.2105,.6057;-1.849,-1.6178,.0302;-2.1511,-2.0605,.8329;.3353,1.9541,.0503;.4008,2.9108,.158; 1.5305466 1.3665004 1.1115154 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= 204 RedAO= T EigKep= 4.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877212908810 -458.877212909 1 4.572890131549e+02 -1.670942744722e+03 4.619808986426e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT71.900S Fri Sep 30 02:56:57 2022 -19.12954 -19.12816 -19.12484 -19.12389 -19.12360 -19.10613 -1.02741 -1.01849 -1.01566 -1.00455 -1.00068 -0.99155 -0.54513 -0.53912 -0.53229 -0.52996 -0.52816 -0.51401 -0.43497 -0.42600 -0.40001 -0.39603 -0.39109 -0.36903 -0.33029 -0.32772 -0.32409 -0.32314 -0.32245 -0.30955 0.00871 0.04908 0.05028 0.07202 0.08697 0.09250 0.12084 0.12243 0.12583 0.14121 0.14411 0.15509 0.16299 0.17006 0.17512 0.18495 0.19120 0.20267 0.21555 0.21767 0.23081 0.23733 0.24567 0.24948 0.25580 0.27483 0.27806 0.28180 0.28577 0.28945 0.33975 0.34921 0.36473 0.39554 0.44236 0.45882 0.49990 0.51379 0.51956 0.52598 0.55086 0.56565 0.58294 0.59287 0.61574 0.62229 0.63766 0.65696 0.92592 0.93994 0.95010 0.96686 0.98384 1.00322 1.01162 1.02911 1.03512 1.03934 1.04635 1.05962 1.07479 1.08415 1.09080 1.09640 1.11044 1.11429 1.20582 1.23480 1.24131 1.25803 1.28782 1.29927 1.31085 1.32369 1.32648 1.34920 1.36489 1.38395 1.39759 1.40979 1.43329 1.46592 1.50145 1.53509 1.55241 1.57651 1.60195 1.61084 1.62487 1.64333 1.69857 1.70948 1.74285 1.76013 1.83079 1.84630 2.01388 2.02301 2.03331 2.04722 2.05742 2.21597 2.27265 2.28819 2.31514 2.32951 2.37231 2.37366 2.52510 2.54889 2.55337 2.58116 2.60116 2.62317 2.69724 2.71091 2.71945 2.75031 2.77066 2.83628 3.07025 3.08110 3.09062 3.09892 3.11297 3.12006 3.12717 3.14183 3.14944 3.16167 3.16550 3.18333 3.28926 3.30752 3.31455 3.32186 3.33711 3.38067 3.67252 3.68903 3.70518 3.70809 3.72306 3.73266 3.89718 3.89769 3.90717 3.91672 3.93846 3.94244 4.95991 4.99391 4.99609 5.00718 5.01993 5.03726 5.34152 5.38303 5.39649 5.40548 5.45016 5.47570 5.64314 5.65332 5.65831 5.66904 5.67207 5.73060 49.86855 49.87282 49.89081 49.91003 49.92683 49.94571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.728678 0.413899 0.316906 0.428780 0.345464 0.429336 -0.741945 0.424824 -0.749672 0.358916 0.316611 0.376273 -0.743420 0.405776 -0.748853 0.319666 -0.771247 0.347366 -0.00000 0.6533 -0.1530 3.9588 4.0152 -34.5057 -22.6533 -56.2909 -2.9280 8.5555 -4.5431 3.3110 15.1633 -18.4742 -2.9280 8.5555 -4.5431 13.0794 6.0001 21.9326 12.7074 -2.8384 15.4187 -18.8371 -6.0225 9.6558 19.1376 -515.1072 -310.2999 -437.0061 -11.9342 79.0372 -22.7901 -20.7635 31.7114 3.3582 -150.0583 -161.3610 -133.2101 -32.9972 -3.2490 0.9246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8772129 RMSD=1.211e-09 Dipole=-1.2362632,-0.4317874,0.8835862 Quadrupole=-6.1597407,5.698613,0.4611277,6.5435075,11.7816011,0.7566246 PG=C01 [X(H12O6)] 0 -0.8713551355 -1.6572685089 1.3240098232 0 -0.168494724 -1.0031414933 1.5370909604 0 -0.5153422315 -2.5092815645 1.6052450721 0 -1.1293803643 0.3680461797 -1.5828574893 0 -1.0705313572 -1.9973597124 -1.9156973856 0 0.6719765653 1.1117961942 1.3132481943 0 -0.1563136463 2.4599055202 0.5806043701 0 -0.5769992117 2.0872448938 -0.2298270601 0 2.1111978545 -0.8140721458 -0.7861813846 0 1.2412222355 -1.0538668627 -1.1530800935 0 0.4893410121 3.1009958398 0.2584942594 0 1.8877246995 -0.4376483517 0.0856627069 0 -0.6347009619 -1.3175602569 -1.387204072 0 -0.8029035307 -1.5480548958 -0.4431376719 0 -1.317054023 1.3323157239 -1.6378629878 0 -2.2781556385 1.4061812323 -1.5892718505 0 1.0811055279 0.2684034813 1.6252323796 0 1.5101843971 0.4670783655 2.4663345532 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8714,-1.6573,1.324;-.1685,-1.0031,1.5371;-.5153,-2.5093,1.6052;-1.1294,.368,-1.5829;-1.0705,-1.9974,-1.9157;.672,1.1118,1.3132;-.1563,2.4599,.5806;-.577,2.0872,-.2298;2.1112,-.8141,-.7862;1.2412,-1.0539,-1.1531;.4893,3.101,.2585;1.8877,-.4376,.0857;-.6347,-1.3176,-1.3872;-.8029,-1.5481,-.4431;-1.3171,1.3323,-1.6379;-2.2782,1.4062,-1.5893;1.0811,.2684,1.6252;1.5102,.4671,2.4663; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF43 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 292.8015438707 18 18 18 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) -0.0139647521 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983513 0.000000 0.965280 1.547064 0.000000 3.552232 3.540838 4.338209 0.000000 3.263592 3.704577 3.601019 2.389433 0.000000 3.170127 2.286801 3.821936 3.490771 4.809290 0.000000 4.244415 3.592730 5.086414 3.162800 5.189849 1.743626 0.000000 4.064780 3.583206 4.949681 2.256426 4.446316 2.211905 0.986231 0.000000 3.749601 3.260420 3.935908 3.540260 3.577622 3.191854 4.210539 3.994193 0.000000 3.311050 3.037580 3.579401 2.797553 2.610741 3.331203 4.159972 3.744984 0.974153 0.000000 5.062400 4.348736 5.856478 3.671491 5.757911 2.258933 0.965206 1.550236 4.364576 4.452050 0.000000 3.260905 2.579625 3.517886 3.540625 3.897361 2.320730 3.580346 3.542525 0.975575 1.527146 3.808852 0.000000 2.742642 2.977870 3.223228 1.767557 0.965081 3.860262 4.286067 3.596602 2.855642 1.908779 4.847209 3.050609 0.000000 1.771842 2.149584 2.280903 2.253218 1.562668 3.512118 4.186869 3.648553 3.024632 2.219615 4.876049 2.958397 0.986246 0.000000 4.231897 4.105348 5.091008 0.983902 3.350329 3.565660 2.745974 1.760728 4.133431 3.531807 3.160295 4.046470 2.747777 3.160420 0.000000 4.455449 4.475450 5.351943 1.548370 3.626155 4.149044 3.212617 2.281638 4.984065 4.316031 3.734391 4.853831 3.187561 3.495355 0.965160 0.000000 2.758813 1.784964 3.203838 3.897181 4.722437 0.987943 2.724910 3.082003 2.836857 3.081080 3.200272 1.876011 3.812354 3.335741 4.186988 4.786670 0.000000 3.389614 2.417231 3.701750 4.834570 5.651173 1.564564 3.210071 3.774992 3.547030 3.935197 3.585276 2.574619 4.757649 4.228022 5.058295 5.628621 0.964901 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.6283,.1418,1.6797;1.2184,.8671,1.157;2.5779,.311,1.6427;-.8742,-1.7504,.0137;1.3347,-2.6613,.0343;-.6247,1.73,.114;-2.2439,1.0926,.2247;-2.1362,.1154,.1466;1.201,.2477,-2.044;1.1477,-.5705,-1.5179;-2.7495,1.3545,-.5547;.9395,.9383,-1.4065;.8889,-1.8151,-.0941;1.2317,-1.2105,.6057;-1.849,-1.6178,.0302;-2.1511,-2.0605,.8329;.3353,1.9541,.0503;.4008,2.9108,.158; 1.5305466 1.3665004 1.1115154 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= 204 RedAO= T EigKep= 4.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877212908810 -458.877212909 1 4.572890131549e+02 -1.670942744722e+03 4.619808986426e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7506 159.97 0.0191 0.000 30 31 0.69313 -458.592381962 2 Singlet-A 8.0156 154.68 0.0134 0.000 28 31 0.11990 28 32 0.10411 29 31 0.66793 3 Singlet-A 8.0648 153.73 0.0752 0.000 28 31 0.66791 29 31 -0.11717 29 32 0.11518 4 Singlet-A 8.0910 153.24 0.1049 0.000 27 31 0.67459 27 33 0.16148 5 Singlet-A 8.1587 151.97 0.0122 0.000 25 32 0.10520 26 31 0.67885 6 Singlet-A 8.2797 149.74 0.2170 0.000 25 31 0.67935 26 32 0.11127 7 Singlet-A 8.9569 138.42 0.0014 0.000 30 32 0.63589 30 33 0.27480 8 Singlet-A 9.0826 136.51 0.0040 0.000 30 32 -0.26241 30 33 0.61182 9 Singlet-A 9.1487 135.52 0.0217 0.000 24 31 -0.24935 27 33 -0.18078 28 32 0.40946 28 33 -0.20475 28 35 -0.11876 29 31 -0.10255 29 32 -0.32531 10 Singlet-A 9.1838 135.00 0.0205 0.000 25 33 -0.13906 28 31 -0.11941 28 32 0.16003 28 33 -0.24188 29 32 0.43370 29 33 -0.31486 29 34 0.10991 11 Singlet-A 9.2017 134.74 0.0215 0.000 24 31 0.13883 27 31 -0.15200 27 32 0.11116 27 33 0.53255 27 34 0.10550 27 35 -0.15687 28 32 0.13921 28 33 -0.21263 29 33 0.15294 12 Singlet-A 9.2345 134.26 0.0078 0.000 25 32 -0.20570 26 31 0.14436 26 32 -0.21784 27 32 0.24339 27 33 -0.10184 28 32 0.24910 28 33 0.21352 29 32 0.22792 29 33 0.31833 13 Singlet-A 9.2402 134.18 0.0108 0.000 24 31 -0.22497 25 31 -0.11537 25 32 -0.19515 25 33 -0.13336 26 32 0.24255 26 33 0.16620 27 32 -0.11342 28 32 -0.13382 28 33 -0.29214 29 32 0.15877 29 33 0.31365 14 Singlet-A 9.3014 133.30 0.0291 0.000 24 31 0.31815 26 32 0.50930 27 32 0.14223 28 32 0.18224 28 33 0.12720 15 Singlet-A 9.3410 132.73 0.0219 0.000 27 32 0.56879 27 33 -0.10824 28 32 -0.31098 28 33 -0.17463 29 32 -0.11375 16 Singlet-A 9.3752 132.25 0.0322 0.000 26 33 -0.15668 30 34 0.63171 30 36 -0.18245 17 Singlet-A 9.4054 131.82 0.0253 0.000 24 31 0.33883 25 32 0.26894 26 32 -0.10280 26 33 -0.22952 27 33 -0.22247 28 33 -0.30549 29 33 0.26391 18 Singlet-A 9.4358 131.40 0.0039 0.000 24 31 -0.31863 25 32 0.38517 25 33 0.26384 26 32 0.17546 27 32 0.16498 28 33 0.11731 29 32 0.21334 29 33 0.15560 19 Singlet-A 9.4762 130.84 0.0186 0.000 25 32 0.35887 25 33 -0.29328 26 32 -0.11610 26 33 0.45174 28 32 0.10474 30 34 0.11534 20 Singlet-A 9.4992 130.52 0.0123 0.000 24 31 0.13961 25 33 0.47994 26 33 0.37432 27 33 -0.13005 28 33 -0.14507 29 32 0.10931 29 33 -0.13119 PT1287.200S Fri Sep 30 02:59:52 2022 -19.12954 -19.12816 -19.12484 -19.12389 -19.12360 -19.10613 -1.02741 -1.01849 -1.01566 -1.00455 -1.00068 -0.99155 -0.54513 -0.53912 -0.53229 -0.52996 -0.52816 -0.51401 -0.43497 -0.42600 -0.40001 -0.39603 -0.39109 -0.36903 -0.33029 -0.32772 -0.32409 -0.32314 -0.32245 -0.30955 0.00871 0.04908 0.05028 0.07202 0.08697 0.09250 0.12084 0.12243 0.12583 0.14121 0.14411 0.15509 0.16299 0.17006 0.17512 0.18495 0.19120 0.20267 0.21555 0.21767 0.23081 0.23733 0.24567 0.24948 0.25580 0.27483 0.27806 0.28180 0.28577 0.28945 0.33975 0.34921 0.36473 0.39554 0.44236 0.45882 0.49990 0.51379 0.51956 0.52598 0.55086 0.56565 0.58294 0.59287 0.61574 0.62229 0.63766 0.65696 0.92592 0.93994 0.95010 0.96686 0.98384 1.00322 1.01162 1.02911 1.03512 1.03934 1.04635 1.05962 1.07479 1.08415 1.09080 1.09640 1.11044 1.11429 1.20582 1.23480 1.24131 1.25803 1.28782 1.29927 1.31085 1.32369 1.32648 1.34920 1.36489 1.38395 1.39759 1.40979 1.43329 1.46592 1.50145 1.53509 1.55241 1.57651 1.60195 1.61084 1.62487 1.64333 1.69857 1.70948 1.74285 1.76013 1.83079 1.84630 2.01388 2.02301 2.03331 2.04722 2.05742 2.21597 2.27265 2.28819 2.31514 2.32951 2.37231 2.37366 2.52510 2.54889 2.55337 2.58116 2.60116 2.62317 2.69724 2.71091 2.71945 2.75031 2.77066 2.83628 3.07025 3.08110 3.09062 3.09892 3.11297 3.12006 3.12717 3.14183 3.14944 3.16167 3.16550 3.18333 3.28926 3.30752 3.31455 3.32186 3.33711 3.38067 3.67252 3.68903 3.70518 3.70809 3.72306 3.73266 3.89718 3.89769 3.90717 3.91672 3.93846 3.94244 4.95991 4.99391 4.99609 5.00718 5.01993 5.03726 5.34152 5.38303 5.39649 5.40548 5.45016 5.47570 5.64314 5.65332 5.65831 5.66904 5.67207 5.73060 49.86855 49.87282 49.89081 49.91003 49.92683 49.94571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.728678 0.413899 0.316906 0.428780 0.345464 0.429336 -0.741945 0.424824 -0.749672 0.358916 0.316611 0.376273 -0.743420 0.405776 -0.748853 0.319666 -0.771247 0.347366 -0.00000 0.6533 -0.1530 3.9588 4.0152 -34.5057 -22.6533 -56.2909 -2.9280 8.5555 -4.5431 3.3110 15.1633 -18.4742 -2.9280 8.5555 -4.5431 13.0794 6.0001 21.9326 12.7074 -2.8384 15.4187 -18.8371 -6.0225 9.6558 19.1376 -515.1072 -310.2999 -437.0061 -11.9342 79.0372 -22.7901 -20.7635 31.7114 3.3582 -150.0583 -161.3610 -133.2101 -32.9972 -3.2490 0.9246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8772129 RMSD=1.211e-09 PG=C01 [X(H12O6)] 0 -0.8713551355 -1.6572685089 1.3240098232 0 -0.168494724 -1.0031414933 1.5370909604 0 -0.5153422315 -2.5092815645 1.6052450721 0 -1.1293803643 0.3680461797 -1.5828574893 0 -1.0705313572 -1.9973597124 -1.9156973856 0 0.6719765653 1.1117961942 1.3132481943 0 -0.1563136463 2.4599055202 0.5806043701 0 -0.5769992117 2.0872448938 -0.2298270601 0 2.1111978545 -0.8140721458 -0.7861813846 0 1.2412222355 -1.0538668627 -1.1530800935 0 0.4893410121 3.1009958398 0.2584942594 0 1.8877246995 -0.4376483517 0.0856627069 0 -0.6347009619 -1.3175602569 -1.387204072 0 -0.8029035307 -1.5480548958 -0.4431376719 0 -1.317054023 1.3323157239 -1.6378629878 0 -2.2781556385 1.4061812323 -1.5892718505 0 1.0811055279 0.2684034813 1.6252323796 0 1.5101843971 0.4670783655 2.4663345532 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8714,-1.6573,1.324;-.1685,-1.0031,1.5371;-.5153,-2.5093,1.6052;-1.1294,.368,-1.5829;-1.0705,-1.9974,-1.9157;.672,1.1118,1.3132;-.1563,2.4599,.5806;-.577,2.0872,-.2298;2.1112,-.8141,-.7862;1.2412,-1.0539,-1.1531;.4893,3.101,.2585;1.8877,-.4376,.0857;-.6347,-1.3176,-1.3872;-.8029,-1.5481,-.4431;-1.3171,1.3323,-1.6379;-2.2782,1.4062,-1.5893;1.0811,.2684,1.6252;1.5102,.4671,2.4663; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF43 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 292.8015438707 18 18 18 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) -0.0139647521 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983513 0.000000 0.965280 1.547064 0.000000 3.552232 3.540838 4.338209 0.000000 3.263592 3.704577 3.601019 2.389433 0.000000 3.170127 2.286801 3.821936 3.490771 4.809290 0.000000 4.244415 3.592730 5.086414 3.162800 5.189849 1.743626 0.000000 4.064780 3.583206 4.949681 2.256426 4.446316 2.211905 0.986231 0.000000 3.749601 3.260420 3.935908 3.540260 3.577622 3.191854 4.210539 3.994193 0.000000 3.311050 3.037580 3.579401 2.797553 2.610741 3.331203 4.159972 3.744984 0.974153 0.000000 5.062400 4.348736 5.856478 3.671491 5.757911 2.258933 0.965206 1.550236 4.364576 4.452050 0.000000 3.260905 2.579625 3.517886 3.540625 3.897361 2.320730 3.580346 3.542525 0.975575 1.527146 3.808852 0.000000 2.742642 2.977870 3.223228 1.767557 0.965081 3.860262 4.286067 3.596602 2.855642 1.908779 4.847209 3.050609 0.000000 1.771842 2.149584 2.280903 2.253218 1.562668 3.512118 4.186869 3.648553 3.024632 2.219615 4.876049 2.958397 0.986246 0.000000 4.231897 4.105348 5.091008 0.983902 3.350329 3.565660 2.745974 1.760728 4.133431 3.531807 3.160295 4.046470 2.747777 3.160420 0.000000 4.455449 4.475450 5.351943 1.548370 3.626155 4.149044 3.212617 2.281638 4.984065 4.316031 3.734391 4.853831 3.187561 3.495355 0.965160 0.000000 2.758813 1.784964 3.203838 3.897181 4.722437 0.987943 2.724910 3.082003 2.836857 3.081080 3.200272 1.876011 3.812354 3.335741 4.186988 4.786670 0.000000 3.389614 2.417231 3.701750 4.834570 5.651173 1.564564 3.210071 3.774992 3.547030 3.935197 3.585276 2.574619 4.757649 4.228022 5.058295 5.628621 0.964901 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.6283,.1418,1.6797;1.2184,.8671,1.157;2.5779,.311,1.6427;-.8742,-1.7504,.0137;1.3347,-2.6613,.0343;-.6247,1.73,.114;-2.2439,1.0926,.2247;-2.1362,.1154,.1466;1.201,.2477,-2.044;1.1477,-.5705,-1.5179;-2.7495,1.3545,-.5547;.9395,.9383,-1.4065;.8889,-1.8151,-.0941;1.2317,-1.2105,.6057;-1.849,-1.6178,.0302;-2.1511,-2.0605,.8329;.3353,1.9541,.0503;.4008,2.9108,.158; 1.5305466 1.3665004 1.1115154 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= 342 RedAO= T EigKep= 3.23D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882002192451 -458.893179398177 -0.011177205725 -458.893229962162 -0.000050563985 -458.893239218702 -0.000009256540 -458.893244898594 -0.000005679892 -458.893244935558 -0.000000036964 -458.893244952649 -0.000000017091 -458.893244952774 -0.000000000125 -458.893244953 8 4.572488431155e+02 -1.671036446663e+03 4.620987385794e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT471.100S Fri Sep 30 03:00:57 2022 -19.12924 -19.12791 -19.12468 -19.12373 -19.12339 -19.10639 -1.02650 -1.01760 -1.01467 -1.00353 -0.99966 -0.99060 -0.54407 -0.53809 -0.53121 -0.52891 -0.52712 -0.51307 -0.43509 -0.42609 -0.40027 -0.39612 -0.39144 -0.36935 -0.33061 -0.32800 -0.32440 -0.32343 -0.32265 -0.31019 0.00742 0.04705 0.04845 0.07041 0.08494 0.09059 0.11974 0.12151 0.12507 0.14024 0.14307 0.15358 0.16146 0.16849 0.17331 0.18276 0.18859 0.19923 0.21256 0.21588 0.22745 0.23352 0.24230 0.24514 0.25205 0.27066 0.27489 0.27881 0.28417 0.28696 0.33240 0.33681 0.35209 0.38230 0.42772 0.44184 0.48108 0.48696 0.49401 0.49908 0.51133 0.52505 0.54019 0.55225 0.55797 0.56609 0.58668 0.59592 0.60633 0.61312 0.63115 0.65509 0.66982 0.67701 0.69307 0.72988 0.74100 0.75159 0.76684 0.77998 0.79074 0.81645 0.82952 0.83788 0.85211 0.86391 0.87347 0.87507 0.88602 0.89823 0.90844 0.92710 0.93437 0.94025 0.95370 0.96054 0.97523 0.98888 1.00406 1.00766 1.01148 1.03047 1.04133 1.04931 1.05937 1.07577 1.08163 1.10210 1.10609 1.11531 1.12102 1.14531 1.15212 1.17415 1.20549 1.21557 1.22641 1.24256 1.25422 1.26070 1.27521 1.28534 1.30650 1.31103 1.33216 1.35520 1.37304 1.37648 1.39498 1.42927 1.46546 1.48937 1.49735 1.52986 1.54291 1.55142 1.56212 1.57118 1.58584 1.58854 1.61234 1.63357 1.65848 1.71584 1.75911 1.79931 1.85237 1.86226 1.87796 1.98820 2.03583 2.09048 2.16315 2.19990 2.20895 2.23213 2.24190 2.32248 2.68329 2.68927 2.70485 2.72713 2.73402 2.75435 2.77204 2.79480 2.83481 2.88129 2.93426 2.96490 3.08204 3.10322 3.10942 3.14550 3.15402 3.17270 3.20702 3.22619 3.26582 3.27207 3.28037 3.28244 3.29320 3.33622 3.35405 3.38326 3.40861 3.41338 3.42653 3.43341 3.45152 3.47039 3.47731 3.47985 3.50411 3.52426 3.53265 3.55557 3.57071 3.59535 3.77078 3.79785 3.80950 3.86041 3.87052 3.97855 4.00846 4.01707 4.03607 4.03792 4.06330 4.09320 4.14414 4.15614 4.16653 4.18848 4.20232 4.25373 4.29748 4.32366 4.33089 4.35449 4.39185 4.40249 4.62647 4.63255 4.64299 4.64568 4.65759 4.76365 4.82840 4.83951 4.84960 4.85783 4.87381 4.88043 5.00631 5.02267 5.04578 5.04982 5.07786 5.13458 5.14136 5.14658 5.18084 5.19401 5.20715 5.24428 5.26501 5.27142 5.28972 5.30208 5.30315 5.34558 5.35829 5.36861 5.37504 5.38998 5.40857 5.42741 5.43187 5.44227 5.44866 5.45662 5.46933 5.52441 5.53685 5.57739 5.57987 5.58846 5.59586 5.60245 5.60875 5.65240 5.66757 5.69112 5.72963 5.75065 5.78233 5.78575 5.78747 5.84869 5.87654 5.91618 6.92282 6.93064 6.97530 6.98285 6.99316 7.00303 7.01233 7.02407 7.03746 7.06078 7.10642 7.14758 14.33902 14.35054 14.36578 14.37606 14.38178 14.38613 14.39172 14.39813 14.40344 14.41043 14.42452 14.43157 14.44566 14.45697 14.46758 14.47409 14.48908 14.50984 14.64920 14.66205 14.66765 14.67076 14.67281 14.68734 15.05623 15.06113 15.06341 15.06641 15.07063 15.10611 50.00264 50.00368 50.00815 50.02097 50.04840 50.05946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.777784 0.476102 0.290705 0.490004 0.302327 0.480812 -0.793674 0.495104 -0.824615 0.386308 0.296105 0.408122 -0.729965 0.454156 -0.801326 0.299384 -0.756601 0.304839 -0.00000 0.5914 -0.1531 3.8261 3.8745 -34.3827 -22.7310 -55.1982 -2.9011 8.2199 -4.3732 3.0546 14.7063 -17.7609 -2.9011 8.2199 -4.3732 12.3074 6.1580 20.6669 12.3691 -2.7897 14.9339 -17.8856 -5.9757 9.1848 18.3335 -514.3726 -311.6373 -426.5581 -11.5507 77.0846 -22.8074 -19.7148 29.4023 2.4564 -149.1215 -158.7146 -132.6975 -32.2183 -3.7068 0.7767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-159 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF43 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.893245 RMSD=7.959e-09 Dipole=-1.1998451,-0.402918,0.8495386 Quadrupole=-5.9133945,5.4339471,0.4794473,6.3534684,11.3453674,0.8129231 PG=C01 [X(H12O6)] 0 -0.8713551355 -1.6572685089 1.3240098232 0 -0.168494724 -1.0031414933 1.5370909604 0 -0.5153422315 -2.5092815645 1.6052450721 0 -1.1293803643 0.3680461797 -1.5828574893 0 -1.0705313572 -1.9973597124 -1.9156973856 0 0.6719765653 1.1117961942 1.3132481943 0 -0.1563136463 2.4599055202 0.5806043701 0 -0.5769992117 2.0872448938 -0.2298270601 0 2.1111978545 -0.8140721458 -0.7861813846 0 1.2412222355 -1.0538668627 -1.1530800935 0 0.4893410121 3.1009958398 0.2584942594 0 1.8877246995 -0.4376483517 0.0856627069 0 -0.6347009619 -1.3175602569 -1.387204072 0 -0.8029035307 -1.5480548958 -0.4431376719 0 -1.317054023 1.3323157239 -1.6378629878 0 -2.2781556385 1.4061812323 -1.5892718505 0 1.0811055279 0.2684034813 1.6252323796 0 1.5101843971 0.4670783655 2.4663345532