Gaussian 16 GINC-BELVIS21 LAMSABHI Optimization 3Agua-solo CONF1 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 9 9 15 15 102 (5D, 7F) 6-311+G(d,p) 21 21 C1[X(H6O3)] C1[X(H6O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 47.9982 0 1 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4856,.6472,.0849;-.6113,1.0661,.1583;-1.8711,.9941,-.7207;.1883,-1.5979,-.0931;.1411,-2.1081,.7167;-.603,-1.0313,-.085;1.3275,.9657,.1147;1.2252,-.0012,.0786;1.7637,1.2035,-.7043; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4214689/Gau-19252.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4214689/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/gas/CONF1/ #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 3Agua-solo CONF1 gas 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 4 4 4 7 7 2 3 6 7 5 6 8 8 9 0.9722 0.9581 1.904 1.9419 0.9583 0.9732 1.9115 0.973 0.9579 estimate D2E/DX2|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 2 2 3 1 5 5 6 1 2 2 8 4 1 1 1 2 4 4 4 6 7 7 7 8 3 6 6 7 6 8 8 4 8 9 9 7 105.6192 88.2632 115.5108 150.9125 105.2351 113.2959 87.3664 152.976 86.9766 117.4603 105.2392 152.9257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3 6 2 3 1 1 5 8 5 6 2 9 1 1 1 1 2 2 4 4 4 4 7 7 2 2 6 6 7 7 6 6 8 8 8 8 7 7 4 4 8 9 1 1 7 7 4 4 -110.7939 5.2414 4.5393 111.0382 -9.0886 96.5274 108.2071 -5.2331 -111.1377 -5.6754 8.5785 -109.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 105 A 102 A 156 105 84.5099599841 9 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= 102 RedAO= T EigKep= 9.52D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Berny optimization. local minimum Step number 21 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00171 0.00386 0.00709 0.01839 0.02444 0.04806 0.05532 0.06504 0.07452 0.08107 0.11179 0.14761 0.19776 0.20934 0.49303 0.50465 0.50654 0.55778 0.55902 0.56255 -5.98922194e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 1.84437 1.81594 3.55462 3.59544 1.81664 1.84562 3.55692 1.84585 1.81576 1.86194 1.60261 2.25431 2.56970 1.85599 2.18659 1.58148 2.60951 1.58684 2.30922 1.86172 2.61005 -2.44846 -0.14462 0.06791 2.04622 0.14234 2.12741 2.21284 -0.00783 -1.94586 -0.01511 -0.01027 -2.36708 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00015 0.00009 0.00001 -0.00000 0.00012 -0.00000 0.00001 0.00002 0.00013 0.00021 -0.00015 0.00002 0.00012 0.00004 -0.00008 0.00007 0.00024 0.00003 -0.00003 -0.00044 -0.00015 -0.00010 0.00013 0.00030 0.00051 0.00027 0.00012 0.00015 0.00024 -0.00033 -0.00064 -0.00001 -0.00000 -0.00008 0.00018 -0.00000 0.00000 -0.00012 0.00000 -0.00000 0.00002 0.00009 0.00002 -0.00013 0.00002 -0.00000 0.00006 -0.00003 0.00001 0.00007 0.00003 0.00001 0.00008 0.00015 -0.00003 0.00008 -0.00015 -0.00007 -0.00000 -0.00003 -0.00001 0.00006 -0.00002 -0.00011 -0.00001 0.00000 0.00006 0.00027 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00004 0.00022 0.00024 -0.00027 0.00004 0.00012 0.00010 -0.00011 0.00008 0.00031 0.00005 -0.00002 -0.00036 0.00000 -0.00013 0.00021 0.00015 0.00044 0.00027 0.00010 0.00014 0.00029 -0.00035 -0.00075 1.84437 1.81594 3.55469 3.59570 1.81664 1.84562 3.55692 1.84585 1.81576 1.86198 1.60283 2.25455 2.56943 1.85602 2.18670 1.58158 2.60940 1.58692 2.30953 1.86178 2.61003 -2.44883 -0.14462 0.06778 2.04643 0.14250 2.12785 2.21310 -0.00773 -1.94572 -0.01482 -0.01063 -2.36783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.000543 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.491484e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 4 4 4 7 7 2 3 6 7 5 6 8 8 9 0.976 0.961 1.881 1.9026 0.9613 0.9767 1.8822 0.9768 0.9609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 5 5 6 1 2 2 8 4 1 1 1 2 4 4 4 6 7 7 7 8 3 6 6 7 6 8 8 4 8 9 9 7 106.6811 91.823 129.1625 147.2329 106.3402 125.2821 90.6121 149.5137 90.9191 132.3085 106.6689 149.5448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 3 6 2 3 1 1 5 8 5 6 2 1 1 1 1 2 2 4 4 4 4 7 2 2 6 6 7 7 6 6 8 8 8 7 7 4 4 8 9 1 1 7 7 4 -140.2866 -8.2861 3.8911 117.2395 8.1558 121.8917 126.7861 -0.4486 -111.4893 -0.8659 -0.5885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0051458474 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4856,.6472,.0849;-.6113,1.0661,.1583;-1.8711,.9942,-.7207;.1883,-1.5979,-.0931;.1411,-2.1081,.7167;-.603,-1.0314,-.085;1.3275,.9657,.1147;1.2252,-.0012,.0786;1.7637,1.2035,-.7043; 0.000000 0.972232 0.000000 0.958148 1.537824 0.000000 2.806090 2.792724 3.369526 0.000000 3.261414 3.309544 3.967230 0.958310 0.000000 1.904046 2.111496 2.472827 0.973245 1.534842 0.000000 2.831211 1.941868 3.305975 2.812995 3.349335 2.784745 0.000000 2.787294 2.125623 3.349138 1.911537 2.453823 2.104808 0.973004 0.000000 3.389799 2.530597 3.640915 3.271588 3.952042 3.313541 0.957893 1.534361 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.3896,-.8426,-.0925;-.4645,-1.1335,-.162;-1.728,-1.2477,.7071;-.0501,1.6142,.1172;-.163,2.1199,-.6889;-.7536,.9419,.098;1.4404,-.7614,-.1015;1.2027,.1811,-.0586;1.9001,-.9428,.7191; 6.8688189 6.7394534 3.4934566 -19.13535 -19.13280 -19.13216 -1.03642 -1.02029 -1.01826 -0.56124 -0.53937 -0.53739 -0.41770 -0.41247 -0.38778 -0.33979 -0.32628 -0.32238 0.00699 0.04828 0.05050 0.11148 0.12628 0.12790 0.13944 0.16086 0.16342 0.18366 0.21105 0.21731 0.22110 0.22348 0.23558 0.28275 0.34351 0.35762 0.47513 0.49065 0.49668 0.54630 0.54969 0.59178 0.86594 0.91303 0.96883 0.97414 0.97842 0.98254 1.02024 1.05287 1.05372 1.19735 1.21414 1.22814 1.24164 1.29201 1.31352 1.36016 1.44068 1.44571 1.54488 1.56451 1.59753 1.67735 1.74109 1.77319 2.00087 2.00463 2.02085 2.16641 2.24082 2.25414 2.44358 2.48833 2.50567 2.55006 2.67624 2.68134 3.08691 3.08963 3.09828 3.13696 3.14311 3.21863 3.28748 3.30400 3.33906 3.66179 3.68899 3.71321 3.86672 3.88833 3.90352 4.94143 5.00117 5.00755 5.27593 5.39333 5.39888 5.59660 5.64630 5.65011 49.85410 49.85802 49.87982 1-A. -0.0608 -0.1828 1.3421 1.3559 -20.3606 -19.2721 -18.9105 0.1518 0.4427 -7.2145 -0.8462 0.2422 0.6039 0.1518 0.4427 -7.2145 2.4296 -0.0757 1.2887 -2.8907 -0.6909 12.3877 0.0231 -0.3242 -4.0071 0.8092 -180.1795 -170.8578 -22.7946 0.0919 2.8417 0.7860 -25.9835 0.5807 -7.0460 -57.3539 -30.4587 -29.9165 -14.5793 -0.2573 0.0475 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4705,.6245,.0394;-.6174,1.0967,-.0027;-2.0451,1.0342,-.6127;.2092,-1.5738,-.0291;.1352,-2.212,.6859;-.6149,-1.0498,-.0161;1.2809,.9782,.045;1.2363,.0027,.0226;1.9611,1.2374,-.5822; 0.000000 0.976000 0.000000 0.960952 1.553846 0.000000 2.767386 2.795636 3.496337 0.000000 3.322954 3.462429 4.120528 0.961323 0.000000 1.881027 2.146542 2.597063 0.976663 1.551227 0.000000 2.774077 1.902623 3.390915 2.768872 3.449754 2.776771 0.000000 2.777331 2.152601 3.497900 1.882241 2.560713 2.129784 0.976779 0.000000 3.540918 2.646573 4.011485 3.358287 4.103753 3.491077 0.960857 1.554275 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4613,-.6475,-.0789;-.5966,-1.0995,-.056;-2.0276,-1.1035,.5495;.1615,1.5865,.1063;.0739,2.2572,-.5768;-.6489,1.0431,.0633;1.2983,-.9308,-.0886;1.2287,.041,-.0183;1.9826,-1.2035,.5283; 6.9913845 6.9044815 3.5344242 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 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= 102 RedAO= T EigKep= 1.37D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 -2.39023345e-02 -7.19225919e-02 5.28035880e-01 1 2 3 4 5 6 7 8 9 8 1 1 8 1 1 8 1 1 0.000042658 -0.004345337 0.001622004 0.003028793 0.002920652 0.000223047 -0.002540677 0.002135619 -0.002482670 0.003370392 0.002513713 -0.001410101 -0.000335802 -0.003609513 0.002579849 -0.003785487 0.001057129 0.000439746 -0.003649817 0.001731570 0.002692025 0.000749974 -0.003951608 -0.000891487 0.003119967 0.001547774 -0.002772412 0.004345337 0.002523278 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -229.407959094338 -229.407959936830 -0.000000842492 -229.407959942424 -0.000000005594 -229.407959944397 -0.000000001974 -229.407959944915 -0.000000000518 -229.407959944919 -0.000000000004 -229.407959944921 -0.000000000002 -229.407959945 7 2.286877051091e+02 -7.123700409856e+02 1.694573654324e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1873612871 LenY= 1873601405 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1379.100S Fri Sep 30 07:48:09 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.623576 0.364945 0.265659 -0.605456 0.259978 0.347273 -0.618375 0.345980 0.263571 -0.00000 -19.13036 -19.12886 -19.12800 -1.02953 -1.01305 -1.01153 -0.56268 -0.53359 -0.53206 -0.41362 -0.40891 -0.37778 -0.33210 -0.32402 -0.31803 0.01277 0.05006 0.05104 0.12140 0.12571 0.12691 0.14137 0.16582 0.16834 0.18343 0.20994 0.21843 0.22720 0.22903 0.26335 0.26618 0.32266 0.32512 0.48575 0.48968 0.49621 0.55136 0.55385 0.58208 0.83486 0.93201 0.97086 0.97583 0.99216 0.99634 1.02508 1.05951 1.06468 1.21072 1.22520 1.23138 1.26851 1.32745 1.33468 1.35571 1.41638 1.42556 1.54633 1.55826 1.58544 1.70766 1.73875 1.83370 2.00170 2.00768 2.01238 2.20262 2.23813 2.25643 2.41504 2.44278 2.45480 2.59413 2.65018 2.66334 3.06941 3.08556 3.10641 3.14732 3.15911 3.20950 3.29764 3.31759 3.33870 3.67193 3.69729 3.69940 3.85397 3.89584 3.92056 4.93902 4.97936 4.98909 5.27975 5.38959 5.39324 5.58251 5.64145 5.64762 49.85215 49.85451 49.87611 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.629079 0.357853 0.272595 -0.619207 0.268034 0.353165 -0.633252 0.355947 0.273944 0.00000 -1.84157144e-03 -5.40952226e-02 4.24945023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0047 -0.1375 1.0801 1.0888 -16.7674 -17.1457 -20.7365 0.1320 -0.2897 -6.3965 1.4491 1.0709 -2.5200 0.1320 -0.2897 -6.3965 3.4900 4.4317 0.6787 -3.1595 -6.5182 11.4323 -0.1150 0.2213 -4.0813 -0.6147 -151.5982 -154.6826 -23.5706 -0.3078 -1.5024 0.5269 -24.9571 -0.1724 -5.2176 -49.9080 -32.8770 -32.1560 -13.9214 -0.1720 0.2124 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -229.4079599 2.303E-9 9.078E-6 1.0788504,0.3164765,-1.3953269,-0.0506209,0.3528157,-4.857168 C01 [X(H6O3)] -0.0011552 0.0329824 -0.4271051 0.000018406 -0.000014439 -0.000004763 -0.000017983 0.000022027 0.000009157 -0.000002407 -0.000003045 -0.000001670 0.000004385 0.000011592 0.000003492 0.000003129 -0.000001751 -0.000000011 -0.000011569 -0.000001637 -0.000004225 0.000011374 -0.000005901 -0.000008319 -0.000007368 -0.000009561 0.000003833 0.000002032 0.000002715 0.000002506 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4705,.6245,.0394;-.6174,1.0967,-.0027;-2.0451,1.0342,-.6127;.2092,-1.5738,-.0291;.1352,-2.212,.6859;-.6149,-1.0498,-.0161;1.2809,.9782,.045;1.2363,.0027,.0226;1.9611,1.2374,-.5822; Gaussian 16 GINC-BELVIS21 LAMSABHI Optimization 3Agua-solo CONF1 gas EM64L-G16RevC.01 21 C1[X(H6O3)] 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 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4705,.6245,.0394;-.6174,1.0967,-.0027;-2.0451,1.0342,-.6127;.2092,-1.5738,-.0291;.1352,-2.212,.6859;-.6149,-1.0498,-.0161;1.2809,.9782,.045;1.2363,.0027,.0226;1.9611,1.2374,-.5822; Optimization 3Agua-solo CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/gas/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 4 4 4 7 7 2 3 6 7 5 6 8 8 9 0.976 0.961 1.881 1.9026 0.9613 0.9767 1.8822 0.9768 0.9609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 5 5 6 1 2 2 8 4 1 1 1 2 4 4 4 6 7 7 7 8 3 6 6 7 6 8 8 4 8 9 9 7 106.6811 91.823 129.1625 147.2329 106.3402 125.2821 90.6121 149.5137 90.9191 132.3085 106.6689 149.5448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3 6 2 3 1 1 5 8 5 6 2 9 1 1 1 1 2 2 4 4 4 4 7 7 2 2 6 6 7 7 6 6 8 8 8 8 7 7 4 4 8 9 1 1 7 7 4 4 -140.2866 -8.2861 3.8911 117.2395 8.1558 121.8917 126.7861 -0.4486 -111.4893 -0.8659 -0.5885 -135.6238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00082 0.00128 0.00328 0.00474 0.00620 0.00831 0.00881 0.01159 0.02082 0.02114 0.02359 0.07357 0.07611 0.07804 0.45529 0.45771 0.48278 0.54248 0.54365 0.54405 Angle between quadratic step and forces= 35.87 degrees. 1 2 0.00061364 0.00000058 0.00000110 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 1.84437 1.81594 3.55462 3.59544 1.81664 1.84562 3.55692 1.84585 1.81576 1.86194 1.60261 2.25431 2.56970 1.85599 2.18659 1.58148 2.60951 1.58684 2.30922 1.86172 2.61005 -2.44846 -0.14462 0.06791 2.04622 0.14234 2.12741 2.21284 -0.00783 -1.94586 -0.01511 -0.01027 -2.36708 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00057 0.00166 0.00000 0.00002 -0.00098 0.00003 -0.00001 0.00001 0.00102 -0.00024 -0.00147 0.00006 -0.00022 0.00007 -0.00005 -0.00018 0.00102 0.00008 0.00067 0.00076 0.00095 -0.00017 0.00067 -0.00094 -0.00059 -0.00028 -0.00009 0.00015 0.00022 -0.00006 -0.00111 -0.00005 0.00001 -0.00057 0.00166 0.00000 0.00002 -0.00098 0.00003 -0.00001 0.00001 0.00102 -0.00024 -0.00147 0.00006 -0.00022 0.00007 -0.00005 -0.00018 0.00102 0.00008 0.00067 0.00076 0.00095 -0.00017 0.00067 -0.00094 -0.00059 -0.00028 -0.00009 0.00015 0.00022 -0.00006 -0.00111 1.84432 1.81594 3.55405 3.59710 1.81664 1.84565 3.55594 1.84588 1.81575 1.86195 1.60364 2.25407 2.56823 1.85605 2.18636 1.58155 2.60946 1.58666 2.31023 1.86180 2.61072 -2.44770 -0.14367 0.06774 2.04689 0.14141 2.12683 2.21255 -0.00792 -1.94571 -0.01490 -0.01033 -2.36820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001776 0.000613 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.385250e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 4 4 4 7 7 2 3 6 7 5 6 8 8 9 0.976 0.961 1.881 1.9026 0.9613 0.9767 1.8822 0.9768 0.9609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 5 5 6 1 2 2 8 4 1 1 1 2 4 4 4 6 7 7 7 8 3 6 6 7 6 8 8 4 8 9 9 7 106.6811 91.823 129.1625 147.2329 106.3402 125.2821 90.6121 149.5137 90.9191 132.3085 106.6689 149.5448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 3 6 2 3 1 1 5 8 5 6 2 1 1 1 1 2 2 4 4 4 4 7 2 2 6 6 7 7 6 6 8 8 8 7 7 4 4 8 9 1 1 7 7 4 -140.2866 -8.2861 3.8911 117.2395 8.1558 121.8917 126.7861 -0.4486 -111.4893 -0.8659 -0.5885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 102 A 102 156 105 15 15 84.8220440013 9 9 9 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) -0.0050335021 0.000000 0.976000 0.000000 0.960952 1.553846 0.000000 2.767386 2.795636 3.496337 0.000000 3.322954 3.462429 4.120528 0.961323 0.000000 1.881027 2.146542 2.597063 0.976663 1.551227 0.000000 2.774077 1.902623 3.390915 2.768872 3.449754 2.776771 0.000000 2.777331 2.152601 3.497900 1.882241 2.560713 2.129784 0.976779 0.000000 3.540918 2.646573 4.011485 3.358287 4.103753 3.491077 0.960857 1.554275 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4613,-.6475,-.0789;-.5966,-1.0995,-.056;-2.0276,-1.1035,.5495;.1615,1.5865,.1063;.0739,2.2572,-.5768;-.6489,1.0431,.0633;1.2983,-.9308,-.0886;1.2287,.041,-.0183;1.9826,-1.2035,.5283; 6.9913845 6.9044815 3.5344242 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= 102 RedAO= T EigKep= 1.37D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.407959944918 -229.407959945 1 2.286877053548e+02 -7.123700408933e+02 1.694573650944e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1873612871 LenY= 1873601405 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. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111 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. 2704 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=21227721. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.35D-15 3.33D-09 XBig12= 1.26D+01 1.23D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.35D-15 3.33D-09 XBig12= 6.06D-01 1.82D-01. 27 vectors produced by pass 2 Test12= 4.35D-15 3.33D-09 XBig12= 4.14D-03 9.66D-03. 27 vectors produced by pass 3 Test12= 4.35D-15 3.33D-09 XBig12= 1.03D-05 4.85D-04. 27 vectors produced by pass 4 Test12= 4.35D-15 3.33D-09 XBig12= 1.19D-08 1.48D-05. 12 vectors produced by pass 5 Test12= 4.35D-15 3.33D-09 XBig12= 7.92D-12 3.81D-07. 3 vectors produced by pass 6 Test12= 4.35D-15 3.33D-09 XBig12= 4.19D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 150 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 25.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 27.162 0.016 27.127 -0.342 -1.113 21.785 30.481 0.012 30.446 -0.155 -2.217 26.362 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT353.500S Fri Sep 30 07:48:54 2022 -19.13036 -19.12886 -19.12800 -1.02953 -1.01305 -1.01153 -0.56268 -0.53359 -0.53206 -0.41362 -0.40891 -0.37778 -0.33210 -0.32402 -0.31803 0.01277 0.05006 0.05104 0.12140 0.12571 0.12691 0.14137 0.16582 0.16834 0.18343 0.20994 0.21843 0.22720 0.22903 0.26335 0.26618 0.32266 0.32512 0.48575 0.48968 0.49621 0.55136 0.55385 0.58208 0.83486 0.93201 0.97086 0.97583 0.99216 0.99634 1.02508 1.05951 1.06468 1.21072 1.22520 1.23138 1.26851 1.32745 1.33468 1.35571 1.41638 1.42556 1.54633 1.55826 1.58544 1.70766 1.73875 1.83370 2.00170 2.00768 2.01238 2.20262 2.23813 2.25643 2.41504 2.44278 2.45480 2.59413 2.65018 2.66334 3.06941 3.08556 3.10641 3.14732 3.15911 3.20950 3.29764 3.31759 3.33870 3.67193 3.69729 3.69940 3.85397 3.89584 3.92056 4.93902 4.97936 4.98909 5.27975 5.38959 5.39324 5.58251 5.64145 5.64762 49.85215 49.85451 49.87611 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.629079 0.357853 0.272595 -0.619207 0.268034 0.353166 -0.633252 0.355947 0.273944 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 7 O O O 0.001369 0.001992 -0.003361 0.00000 -1.84156217e-03 -5.40952176e-02 4.24944999e-01 2.71624080e+01 1.62934386e-02 2.71267124e+01 -3.42016982e-01 -1.11257752e+00 2.17851562e+01 -2.3168 -0.0014 -0.0013 -0.0012 2.7121 3.9527 184.1354 191.9017 202.4582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 184.1353 191.9017 202.4582 212.7392 237.4012 261.9803 363.1963 376.2602 469.0664 598.2599 714.2405 893.3127 1624.5620 1630.0676 1654.1598 3549.3043 3611.1853 3621.4452 3889.0145 3893.9471 3895.3906 1.3282 2.7653 2.8125 1.3830 6.4193 1.0819 1.0901 1.0840 1.0705 1.0485 1.0705 1.0517 1.0785 1.0762 1.0687 1.0606 1.0590 1.0586 1.0695 1.0699 1.0699 0.0265 0.0600 0.0679 0.0369 0.2132 0.0437 0.0847 0.0904 0.1388 0.2211 0.3217 0.4945 1.6770 1.6849 1.7228 7.8722 8.1369 8.1798 9.5306 9.5584 9.5654 86.9086 92.6321 19.1098 126.6510 6.0488 48.1316 92.5281 46.4823 152.3163 199.8701 403.8523 14.2354 109.8937 74.2249 10.8440 14.3544 604.1228 557.4272 88.2292 94.8616 51.2223 -0.09 -0.03 -0.05 -0.08 -0.00 -0.06 0.24 0.48 0.62 0.02 -0.06 0.01 0.13 0.04 0.09 0.04 -0.08 -0.21 0.02 0.06 0.03 0.07 0.06 0.13 0.30 -0.03 -0.32 -0.09 0.16 0.02 -0.10 0.12 -0.09 -0.02 0.17 0.09 -0.09 -0.14 -0.02 -0.23 0.21 0.34 -0.13 -0.09 -0.05 0.23 -0.05 -0.04 0.05 -0.04 -0.22 -0.29 0.17 0.64 -0.19 -0.06 0.03 -0.17 -0.02 -0.01 -0.34 -0.47 -0.40 0.17 -0.12 -0.01 0.25 -0.27 -0.17 0.05 0.06 0.19 0.04 0.19 -0.01 -0.11 0.18 -0.00 -0.05 0.29 0.14 0.01 0.11 0.01 -0.09 -0.05 0.09 -0.25 0.03 -0.28 -0.08 -0.05 0.01 0.01 -0.41 -0.35 -0.04 -0.11 0.10 0.06 -0.02 0.02 0.02 -0.03 0.17 0.49 -0.06 -0.47 -0.29 -0.15 -0.01 -0.29 -0.13 -0.14 -0.16 -0.20 0.07 0.01 0.38 0.04 0.07 0.07 -0.28 0.05 0.33 0.10 0.27 -0.20 -0.02 0.26 -0.22 0.09 0.23 -0.25 0.01 -0.01 -0.01 0.00 -0.05 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0.13 0.07 0.03 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 -0.04 0.04 0.02 -0.03 -0.11 0.07 -0.02 -0.51 -0.39 0.54 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.01 -0.00 0.02 -0.02 0.02 0.00 0.09 0.02 -0.37 0.16 -0.33 0.02 0.01 -0.02 -0.08 0.05 -0.01 -0.31 -0.24 0.34 -0.00 -0.00 0.00 -0.00 0.06 -0.06 0.01 0.00 0.00 -0.04 0.02 -0.03 -0.01 -0.12 -0.02 0.59 -0.26 0.53 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 54.03169 258.13788 261.38693 510.61817 0.99891 0.04669 -0.00198 -0.04673 0.99832 -0.03437 3.7E-4 0.03442 0.99941 asymmetric 1 0.33553 0.33136 0.16963 6.99138 6.90448 3.53442 191845.3 264.93 276.10 291.29 306.08 341.57 376.93 522.56 541.35 674.88 860.76 1027.63 1285.28 2337.38 2345.30 2379.97 5106.66 5195.69 5210.45 5595.42 5602.52 5604.60 0.073070 0.080394 0.081338 0.043881 -229.334890 -229.327566 -229.326622 -229.364079 50.448 23.731 78.835 0.000 0.000 0.000 0.889 2.981 37.883 0.889 2.981 25.047 48.671 17.769 15.905 1 0.631 1.861 2.286 2 0.634 1.851 2.209 3 0.639 1.836 2.111 4 0.644 1.821 2.020 5 0.656 1.783 1.822 6 0.669 1.742 1.649 7 0.737 1.548 1.108 8 0.747 1.521 1.054 9 0.826 1.319 0.740 10 0.956 1.035 0.453 0.654727e-20 -20.183940 -46.475239 0.266626e+14 13.425903 30.914285 0.631207e-32 -32.199828 -74.142845 1 0.108920e+01 0.037109 0.085447 2 0.104221e+01 0.017954 0.041340 3 0.983940e+00 -0.007031 -0.016190 4 0.932582e+00 -0.030313 -0.069798 5 0.826920e+00 -0.082537 -0.190048 6 0.740673e+00 -0.130374 -0.300196 7 0.503582e+00 -0.297930 -0.686009 8 0.481785e+00 -0.317147 -0.730257 9 0.359878e+00 -0.443845 -1.021991 10 0.250036e+00 -0.601997 -1.386149 0.257048e+02 1.410015 3.246679 1 0.169848e+01 0.230062 0.529736 2 0.165594e+01 0.219044 0.504368 3 0.160369e+01 0.205121 0.472309 4 0.155816e+01 0.192613 0.443508 5 0.146633e+01 0.166232 0.382764 6 0.139364e+01 0.144151 0.331921 7 0.120964e+01 0.082658 0.190326 8 0.119435e+01 0.077130 0.177599 9 0.111605e+01 0.047682 0.109792 10 0.105903e+01 0.024910 0.057356 0.100000e+01 0.000000 0.000000 0.156109e+08 7.193427 16.563477 0.664449e+05 4.822462 11.104128 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0047 -0.1375 1.0801 1.0888 -16.7674 -17.1457 -20.7365 0.1320 -0.2897 -6.3965 1.4491 1.0709 -2.5200 0.1320 -0.2897 -6.3965 3.4900 4.4317 0.6787 -3.1595 -6.5182 11.4323 -0.1150 0.2213 -4.0813 -0.6147 -151.5983 -154.6826 -23.5706 -0.3078 -1.5024 0.5269 -24.9571 -0.1724 -5.2176 -49.9080 -32.8770 -32.1560 -13.9214 -0.1720 0.2124 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -229.4079599 6.295E-10 9.078E-6 0.07307 0.0803942 -229.3275658 -229.3266216 -229.3640787 1.0788503,0.3164762,-1.3953265,-0.0506209,0.3528156,-4.8571679 C01 [X(H6O3)] -0.0011552 0.0329824 -0.4271051 -0.8626135 0.088823 0.0227204 0.0508047 -0.6774088 -0.1206843 0.0551746 -0.1198792 -0.5235636 0.6894063 0.0058767 0.0002675 0.0023807 0.2831715 0.0423721 0.0001698 0.0645888 0.2648935 0.3120102 -0.0047543 -0.0231089 0.0356214 0.2520545 0.0887986 -0.0577817 0.0721685 0.2585164 -0.676864 0.0520628 -0.1143796 0.0176359 -0.9001636 -0.0643462 -0.0845136 -0.0816856 -0.5061423 0.2801535 -0.0433847 0.0688055 -0.0069745 0.2980439 0.0538792 0.0327953 0.0815806 0.2441942 0.4019154 -0.1833059 0.0555036 -0.1849859 0.5975759 0.0062771 0.0647769 -0.0043521 0.2629638 -0.775967 -0.104809 -0.1323436 -0.1462734 -0.766774 0.0638145 -0.1356227 0.0320619 -0.5366743 0.381871 0.1933764 0.0377101 0.1889142 0.6120412 -0.043945 0.031429 -0.0561639 0.2715835 0.2500882 -0.003885 0.084825 0.0428768 0.3014594 -0.0261661 0.0935723 0.011681 0.2642287 27.1595062|0.0095313|27.004044|0.3960396|-1.3614565|21.9107264 0.000018416 -0.000014440 -0.000004760 -0.000017988 0.000022024 0.000009158 -0.000002410 -0.000003041 -0.000001675 0.000004380 0.000011599 0.000003487 0.000003128 -0.000001754 -0.000000005 -0.000011563 -0.000001640 -0.000004225 0.000011367 -0.000005908 -0.000008316 -0.000007368 -0.000009557 0.000003834 0.000002039 0.000002716 0.000002502 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4705,.6245,.0394;-.6174,1.0967,-.0027;-2.0451,1.0342,-.6127;.2092,-1.5738,-.0291;.1352,-2.212,.6859;-.6149,-1.0498,-.0161;1.2809,.9782,.045;1.2363,.0027,.0226;1.9611,1.2374,-.5822; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4705,.6245,.0394;-.6174,1.0967,-.0027;-2.0451,1.0342,-.6127;.2092,-1.5738,-.0291;.1352,-2.212,.6859;-.6149,-1.0498,-.0161;1.2809,.9782,.045;1.2363,.0027,.0226;1.9611,1.2374,-.5822; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/gas/CON #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 3Agua-solo CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 102 A 102 156 105 15 15 84.8220440013 9 9 9 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) -0.0050335021 0.000000 0.976000 0.000000 0.960952 1.553846 0.000000 2.767386 2.795636 3.496337 0.000000 3.322954 3.462429 4.120528 0.961323 0.000000 1.881027 2.146542 2.597063 0.976663 1.551227 0.000000 2.774077 1.902623 3.390915 2.768872 3.449754 2.776771 0.000000 2.777331 2.152601 3.497900 1.882241 2.560713 2.129784 0.976779 0.000000 3.540918 2.646573 4.011485 3.358287 4.103753 3.491077 0.960857 1.554275 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4613,-.6475,-.0789;-.5966,-1.0995,-.056;-2.0276,-1.1035,.5495;.1615,1.5865,.1063;.0739,2.2572,-.5768;-.6489,1.0431,.0633;1.2983,-.9308,-.0886;1.2287,.041,-.0183;1.9826,-1.2035,.5283; 6.9913845 6.9044815 3.5344242 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= 102 RedAO= T EigKep= 1.37D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.407959944920 -229.407959945 1 2.286877050243e+02 -7.123700407020e+02 1.694573652335e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1873612871 LenY= 1873601405 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. PT17.300S Fri Sep 30 07:48:57 2022 -19.13036 -19.12886 -19.12800 -1.02953 -1.01305 -1.01153 -0.56268 -0.53359 -0.53206 -0.41362 -0.40891 -0.37778 -0.33210 -0.32402 -0.31803 0.01277 0.05006 0.05104 0.12140 0.12571 0.12691 0.14137 0.16582 0.16834 0.18343 0.20994 0.21843 0.22720 0.22903 0.26335 0.26618 0.32266 0.32512 0.48575 0.48968 0.49621 0.55136 0.55385 0.58208 0.83486 0.93201 0.97086 0.97583 0.99216 0.99634 1.02508 1.05951 1.06468 1.21072 1.22520 1.23138 1.26851 1.32745 1.33468 1.35571 1.41638 1.42556 1.54633 1.55826 1.58544 1.70766 1.73875 1.83370 2.00170 2.00768 2.01238 2.20262 2.23813 2.25643 2.41504 2.44278 2.45480 2.59413 2.65018 2.66334 3.06941 3.08556 3.10641 3.14732 3.15911 3.20950 3.29764 3.31759 3.33870 3.67193 3.69729 3.69940 3.85397 3.89584 3.92056 4.93902 4.97936 4.98909 5.27975 5.38959 5.39324 5.58251 5.64145 5.64762 49.85215 49.85451 49.87611 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.629079 0.357853 0.272595 -0.619207 0.268034 0.353166 -0.633252 0.355947 0.273944 -0.00000 -0.0047 -0.1375 1.0801 1.0888 -16.7674 -17.1457 -20.7365 0.1320 -0.2897 -6.3965 1.4491 1.0709 -2.5200 0.1320 -0.2897 -6.3965 3.4900 4.4317 0.6787 -3.1595 -6.5182 11.4323 -0.1150 0.2213 -4.0813 -0.6147 -151.5983 -154.6826 -23.5706 -0.3078 -1.5024 0.5269 -24.9571 -0.1724 -5.2176 -49.9080 -32.8770 -32.1560 -13.9214 -0.1720 0.2124 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS21 LAMSABHI 30-Sep-2022 0 Wavefunction 3Agua-solo CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4079599 RMSD=3.154e-10 Dipole=-0.0011552,0.0329824,-0.4271051 Quadrupole=1.0788503,0.3164764,-1.3953267,-0.0506208,0.3528157,-4.8571679 PG=C01[X(H6O3)] 0 -1.4705206986 0.6244564164 0.0394403055 0 -0.617420042 1.09670795 -0.0026770291 0 -2.0451359619 1.0342395718 -0.6127287203 0 0.2091757081 -1.5738018232 -0.0291408499 0 0.1352166637 -2.212033209 0.6859347947 0 -0.614906547 -1.0497907584 -0.0160720497 0 1.2809078519 0.9781678569 0.0449906678 0 1.2362602151 0.002667152 0.0225677684 0 1.9610834545 1.2374287731 -0.5822180979 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4705,.6245,.0394;-.6174,1.0967,-.0027;-2.0451,1.0342,-.6127;.2092,-1.5738,-.0291;.1352,-2.212,.6859;-.6149,-1.0498,-.0161;1.2809,.9782,.045;1.2363,.0027,.0226;1.9611,1.2374,-.5822; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 3Agua-solo CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 102 A 102 156 105 15 15 84.8220440013 9 9 9 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) -0.0050335021 0.000000 0.976000 0.000000 0.960952 1.553846 0.000000 2.767386 2.795636 3.496337 0.000000 3.322954 3.462429 4.120528 0.961323 0.000000 1.881027 2.146542 2.597063 0.976663 1.551227 0.000000 2.774077 1.902623 3.390915 2.768872 3.449754 2.776771 0.000000 2.777331 2.152601 3.497900 1.882241 2.560713 2.129784 0.976779 0.000000 3.540918 2.646573 4.011485 3.358287 4.103753 3.491077 0.960857 1.554275 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4613,-.6475,-.0789;-.5966,-1.0995,-.056;-2.0276,-1.1035,.5495;.1615,1.5865,.1063;.0739,2.2572,-.5768;-.6489,1.0431,.0633;1.2983,-.9308,-.0886;1.2287,.041,-.0183;1.9826,-1.2035,.5283; 6.9913845 6.9044815 3.5344242 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= 102 RedAO= T EigKep= 1.37D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.407959944920 -229.407959945 1 2.286877050243e+02 -7.123700407020e+02 1.694573652335e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1873612871 LenY= 1873601405 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. 1 Singlet-A 7.8610 157.72 0.0638 0.000 13 17 -0.12173 15 16 0.67803 15 18 0.10469 -229.119071785 2 Singlet-A 8.0450 154.11 0.0812 0.000 13 16 -0.11877 14 16 0.65599 14 17 -0.14383 14 18 -0.16681 3 Singlet-A 8.1633 151.88 0.0511 0.000 13 16 0.62866 14 16 0.11813 15 17 -0.20195 15 18 0.18065 4 Singlet-A 8.9089 139.17 0.0031 0.000 13 16 0.28219 13 18 -0.12117 15 17 0.43291 15 18 -0.42708 5 Singlet-A 8.9903 137.91 0.0035 0.000 13 18 -0.16013 14 16 0.19276 14 17 0.43341 14 18 0.40826 15 18 -0.21978 6 Singlet-A 9.0005 137.75 0.0004 0.000 13 17 -0.27338 14 16 0.11462 14 18 0.26200 15 16 -0.14913 15 17 0.41025 15 18 0.36093 7 Singlet-A 9.2902 133.46 0.0006 0.000 12 16 0.15615 13 17 0.23219 13 18 -0.11669 14 17 0.43250 14 18 -0.36173 15 17 0.16762 15 18 0.21723 8 Singlet-A 9.4290 131.49 0.0141 0.000 13 17 0.49277 13 18 -0.24306 14 17 -0.26395 14 18 0.23400 15 17 0.17855 15 18 0.15226 9 Singlet-A 9.5026 130.47 0.0064 0.000 12 16 0.62423 13 18 -0.20601 14 17 -0.11060 14 18 0.12075 15 17 -0.13962 10 Singlet-A 9.5226 130.20 0.0132 0.000 12 16 0.22908 13 17 0.28850 13 18 0.55679 14 18 0.12967 15 18 -0.12824 11 Singlet-A 10.2809 120.60 0.1295 0.000 11 16 0.58274 12 17 -0.15859 12 18 0.31825 12 Singlet-A 10.3760 119.49 0.1769 0.000 10 16 0.49578 11 17 0.10592 12 17 -0.41472 12 18 -0.19896 13 Singlet-A 10.7247 115.61 0.0035 0.000 11 16 -0.36802 12 17 -0.18447 12 18 0.52445 15 21 0.15185 14 Singlet-A 10.7583 115.24 0.0125 0.000 10 16 0.47953 12 17 0.46313 12 18 0.13050 15 19 -0.14685 15 Singlet-A 10.8391 114.39 0.0041 0.000 12 18 0.13864 15 19 0.54958 15 21 -0.33076 15 22 0.13209 16 Singlet-A 10.9670 113.05 0.0054 0.000 13 20 -0.12407 13 21 0.14263 14 20 -0.22805 15 19 -0.22904 15 20 0.46784 15 21 -0.33443 17 Singlet-A 10.9993 112.72 0.0042 0.000 14 19 0.48090 14 20 -0.36782 14 22 -0.15908 15 20 -0.23678 18 Singlet-A 11.0943 111.75 0.0286 0.000 11 17 -0.12438 12 17 0.13176 13 22 0.13182 14 19 0.16485 14 20 -0.17445 15 19 0.19940 15 20 0.32628 15 21 0.43641 19 Singlet-A 11.1441 111.26 0.0137 0.000 11 18 0.15791 13 19 -0.13543 14 19 0.31668 14 20 0.43442 14 22 -0.21346 15 20 0.11558 15 22 0.19132 20 Singlet-A 11.1890 110.81 0.0201 0.000 10 17 -0.12306 10 18 -0.10427 13 19 0.42190 13 20 -0.29125 13 21 -0.11437 14 19 0.14220 14 20 0.18577 15 22 -0.30312 PT452.400S Fri Sep 30 07:49:54 2022 -19.13036 -19.12886 -19.12800 -1.02953 -1.01305 -1.01153 -0.56268 -0.53359 -0.53206 -0.41362 -0.40891 -0.37778 -0.33210 -0.32402 -0.31803 0.01277 0.05006 0.05104 0.12140 0.12571 0.12691 0.14137 0.16582 0.16834 0.18343 0.20994 0.21843 0.22720 0.22903 0.26335 0.26618 0.32266 0.32512 0.48575 0.48968 0.49621 0.55136 0.55385 0.58208 0.83486 0.93201 0.97086 0.97583 0.99216 0.99634 1.02508 1.05951 1.06468 1.21072 1.22520 1.23138 1.26851 1.32745 1.33468 1.35571 1.41638 1.42556 1.54633 1.55826 1.58544 1.70766 1.73875 1.83370 2.00170 2.00768 2.01238 2.20262 2.23813 2.25643 2.41504 2.44278 2.45480 2.59413 2.65018 2.66334 3.06941 3.08556 3.10641 3.14732 3.15911 3.20950 3.29764 3.31759 3.33870 3.67193 3.69729 3.69940 3.85397 3.89584 3.92056 4.93902 4.97936 4.98909 5.27975 5.38959 5.39324 5.58251 5.64145 5.64762 49.85215 49.85451 49.87611 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.629079 0.357853 0.272595 -0.619207 0.268034 0.353166 -0.633252 0.355947 0.273944 -0.00000 -0.0047 -0.1375 1.0801 1.0888 -16.7674 -17.1457 -20.7365 0.1320 -0.2897 -6.3965 1.4491 1.0709 -2.5200 0.1320 -0.2897 -6.3965 3.4900 4.4317 0.6787 -3.1595 -6.5182 11.4323 -0.1150 0.2213 -4.0813 -0.6147 -151.5983 -154.6826 -23.5706 -0.3078 -1.5024 0.5269 -24.9571 -0.1724 -5.2176 -49.9080 -32.8770 -32.1560 -13.9214 -0.1720 0.2124 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS21 LAMSABHI 30-Sep-2022 0 Electronic spectrum 3Agua-solo CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4079599 RMSD=3.154e-10 PG=C01 [X(H6O3)] 0 -1.4705206986 0.6244564164 0.0394403055 0 -0.617420042 1.09670795 -0.0026770291 0 -2.0451359619 1.0342395718 -0.6127287203 0 0.2091757081 -1.5738018232 -0.0291408499 0 0.1352166637 -2.212033209 0.6859347947 0 -0.614906547 -1.0497907584 -0.0160720497 0 1.2809078519 0.9781678569 0.0449906678 0 1.2362602151 0.002667152 0.0225677684 0 1.9610834545 1.2374287731 -0.5822180979 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] 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 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4705,.6245,.0394;-.6174,1.0967,-.0027;-2.0451,1.0342,-.6127;.2092,-1.5738,-.0291;.1352,-2.212,.6859;-.6149,-1.0498,-.0161;1.2809,.9782,.045;1.2363,.0027,.0226;1.9611,1.2374,-.5822; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/gas/CON #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 3Agua-solo CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 189 A 171 A 171 240 189 15 15 84.8220440013 9 9 9 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) -0.0050335021 0.000000 0.976000 0.000000 0.960952 1.553846 0.000000 2.767386 2.795636 3.496337 0.000000 3.322954 3.462429 4.120528 0.961323 0.000000 1.881027 2.146542 2.597063 0.976663 1.551227 0.000000 2.774077 1.902623 3.390915 2.768872 3.449754 2.776771 0.000000 2.777331 2.152601 3.497900 1.882241 2.560713 2.129784 0.976779 0.000000 3.540918 2.646573 4.011485 3.358287 4.103753 3.491077 0.960857 1.554275 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4613,-.6475,-.0789;-.5966,-1.0995,-.056;-2.0276,-1.1035,.5495;.1615,1.5865,.1063;.0739,2.2572,-.5768;-.6489,1.0431,.0633;1.2983,-.9308,-.0886;1.2287,.041,-.0183;1.9826,-1.2035,.5283; 6.9913845 6.9044815 3.5344242 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= 171 RedAO= T EigKep= 6.69D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 189 189 189 189 189 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.410304186214 -229.418535136896 -0.008230950683 -229.418596480380 -0.000061343483 -229.418637121916 -0.000040641537 -229.418648013120 -0.000010891203 -229.418648065437 -0.000000052317 -229.418648067873 -0.000000002436 -229.418648068434 -0.000000000561 -229.418648068498 -0.000000000064 -229.418648068 9 2.286583095430e+02 -7.123937427566e+02 1.694997746459e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1779221279 LenY= 1779185117 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. PT91.900S Fri Sep 30 07:50:07 2022 -19.12961 -19.12821 -19.12721 -1.02716 -1.01071 -1.00915 -0.56027 -0.53131 -0.52965 -0.41386 -0.40909 -0.37852 -0.33182 -0.32399 -0.31794 0.01260 0.04912 0.05004 0.12044 0.12484 0.12667 0.14025 0.16470 0.16686 0.18266 0.20790 0.21754 0.22258 0.22712 0.25801 0.26107 0.31746 0.31968 0.44560 0.47111 0.47550 0.48025 0.52217 0.52845 0.59571 0.64676 0.65655 0.66578 0.73288 0.75366 0.77635 0.79972 0.80966 0.82889 0.84927 0.85710 0.88317 0.89923 0.91976 0.97070 0.99517 1.01821 1.02441 1.06171 1.07374 1.09860 1.12711 1.16452 1.16757 1.18540 1.20863 1.25013 1.29178 1.29606 1.33636 1.34808 1.38413 1.46200 1.48792 1.50384 1.54342 1.61026 1.61704 1.70839 1.73482 1.75785 1.99417 2.01115 2.16854 2.67342 2.68816 2.69711 2.75879 2.77501 2.83659 3.10169 3.10919 3.11512 3.12794 3.24031 3.25253 3.33258 3.34709 3.38734 3.39050 3.40334 3.44378 3.48480 3.53230 3.54485 3.73923 3.75311 3.75691 3.98191 4.03305 4.04311 4.08726 4.11605 4.13485 4.30357 4.34967 4.37936 4.60521 4.61643 4.62681 4.79856 4.81379 4.84195 5.03049 5.04277 5.04966 5.09144 5.10882 5.12204 5.19793 5.20697 5.21533 5.26327 5.30488 5.31021 5.35900 5.42285 5.43631 5.47886 5.52197 5.54786 5.60334 5.65364 5.66409 5.76723 5.77816 5.78123 6.92494 6.94561 6.99785 7.02268 7.03052 7.03964 14.32208 14.32896 14.33789 14.36527 14.38862 14.40237 14.42064 14.50534 14.50817 14.65245 14.66378 14.67665 15.06171 15.07205 15.07870 49.96740 49.97212 49.97520 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.602561 0.373150 0.228588 -0.611967 0.228361 0.382827 -0.613001 0.383848 0.230754 -0.00000 -0.0089 -0.1283 0.9884 0.9968 -16.6755 -17.0295 -20.5729 0.1243 -0.2281 -6.0050 1.4172 1.0631 -2.4803 0.1243 -0.2281 -6.0050 2.7452 4.4637 0.6073 -2.4192 -6.4785 10.9523 -0.1139 0.2328 -3.9414 -0.4718 -151.3971 -154.4089 -23.1196 -0.3396 -1.2142 0.5304 -23.7965 -0.1351 -4.7714 -49.8952 -32.4517 -31.6719 -13.4241 -0.1750 0.2047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS21 LAMSABHI 30-Sep-2022 0 Single Point 3Agua-solo CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4186481 RMSD=2.519e-09 Dipole=-0.0028807,0.0311155,-0.3909107 Quadrupole=1.0553281,0.3396842,-1.3950122,-0.0493642,0.2992438,-4.5670362 PG=C01 [X(H6O3)] 0 -1.4705206986 0.6244564164 0.0394403055 0 -0.617420042 1.09670795 -0.0026770291 0 -2.0451359619 1.0342395718 -0.6127287203 0 0.2091757081 -1.5738018232 -0.0291408499 0 0.1352166637 -2.212033209 0.6859347947 0 -0.614906547 -1.0497907584 -0.0160720497 0 1.2809078519 0.9781678569 0.0449906678 0 1.2362602151 0.002667152 0.0225677684 0 1.9610834545 1.2374287731 -0.5822180979