Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF15 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7738,1.3126,.5191;2.7207,1.1833,.5825;1.526,1.0443,-.399;-1.4751,-.8456,-.794;-1.8428,-.9579,.8326;-1.0956,-.6107,1.3775;1.0938,.5332,-1.9325;.2623,.001,-1.882;-2.6066,-.4366,1.0838;.8808,1.2775,-2.4974;-1.1963,-.8045,-1.7413;-1.16,-1.7152,-2.0373;.1893,.0277,2.2435;.7861,.5411,1.6485;.7341,-.6581,2.6312; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070850/Gau-79859.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070850/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF15/ #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 5H2O-solo/ CONF15 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 3 4 4 5 5 6 7 7 8 11 13 13 2 3 14 7 5 11 6 9 13 8 10 11 12 14 15 0.9577 0.988 1.6872 1.6733 1.6714 0.9883 0.9879 0.9583 1.6758 0.9884 0.9584 1.6722 0.9583 0.9868 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|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 2 2 3 4 4 6 3 3 8 4 4 8 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 8 12 12 14 15 15 105.8334 118.2105 110.5455 110.291 113.1947 105.4932 109.5657 111.1209 105.145 110.2911 105.4976 113.5023 110.5125 111.8701 105.8194 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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 3 4 6 8 14 3 4 6 8 14 7 11 13 11 13 7 11 13 11 13 5 1 7 13 4 5 1 7 13 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.4833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.6813 177.6112 178.0488 175.2892 181.476 176.7993 178.7764 176.3192 177.3965 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 6 6 9 9 4 4 9 9 3 3 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 11 11 11 11 13 13 13 13 11 11 11 11 8 10 8 10 6 15 6 15 8 12 8 12 14 15 14 15 4 12 4 12 137.1198 -107.0396 8.6526 124.4931 -135.3569 -15.6861 -14.5288 105.142 -6.188 115.4311 111.9202 -126.4608 14.6677 -102.7666 -107.1242 135.4415 -1.5938 -120.1254 -119.7516 121.7168 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 175 A 170 A 260 175 207.2519254873 15 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= 170 RedAO= T EigKep= 7.06D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 26 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00084 0.00205 0.00398 0.00524 0.00999 0.01236 0.01592 0.01704 0.01942 0.02148 0.02233 0.02298 0.02836 0.03202 0.03442 0.05150 0.06416 0.07187 0.07761 0.07891 0.09006 0.09130 0.09436 0.10212 0.11351 0.11829 0.15350 0.16178 0.48406 0.48569 0.49023 0.50018 0.50184 0.55906 0.55935 0.55991 0.56231 0.58747 -3.52377947e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.81563 1.86449 3.28386 3.25272 3.24788 1.86470 1.86407 1.81662 3.25152 1.86444 1.81677 3.25020 1.81630 1.86218 1.81599 1.85442 2.18285 1.96665 1.95508 2.07817 1.85136 1.95170 2.06727 1.84785 1.94991 1.85447 2.10500 1.96982 2.08383 1.85700 3.07665 3.05812 3.07034 3.06307 3.02502 3.16194 3.12516 3.12777 3.09392 3.16122 2.30629 -1.83059 -0.12904 2.01727 -2.34242 -0.03957 -0.06372 2.23913 -0.29647 2.01013 1.86284 -2.11375 0.22200 -1.96958 -2.05293 2.03868 0.25609 -1.93350 -1.98952 2.10407 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00001 -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 0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00024 -0.00010 -0.00004 -0.00003 -0.00002 0.00002 0.00004 0.00001 0.00001 -0.00000 -0.00006 0.00005 0.00011 0.00000 0.00006 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00012 0.00009 -0.00006 -0.00060 -0.00053 -0.00014 -0.00006 0.00071 0.00088 0.00022 0.00040 -0.00009 -0.00016 -0.00018 -0.00026 -0.00009 -0.00028 0.00004 -0.00015 0.00010 0.00017 -0.00000 0.00007 -0.00000 -0.00000 -0.00001 -0.00004 -0.00008 0.00000 0.00001 0.00000 -0.00006 0.00000 -0.00000 -0.00006 -0.00000 0.00000 -0.00000 0.00002 -0.00015 0.00008 -0.00004 0.00024 0.00001 0.00001 0.00014 0.00001 0.00006 0.00000 0.00008 0.00000 0.00005 0.00002 -0.00014 -0.00002 -0.00002 0.00000 0.00002 0.00007 0.00000 0.00008 -0.00004 0.00005 -0.00017 -0.00004 -0.00000 0.00012 -0.00009 0.00002 -0.00011 0.00000 -0.00013 0.00001 0.00005 0.00020 0.00016 0.00010 -0.00016 -0.00022 0.00011 -0.00003 -0.00007 -0.00022 0.00000 -0.00000 0.00002 -0.00004 -0.00008 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00000 -0.00007 -0.00000 0.00001 -0.00000 -0.00001 -0.00039 -0.00002 -0.00008 0.00021 -0.00000 0.00003 0.00018 0.00002 0.00006 -0.00000 0.00002 0.00005 0.00017 0.00002 -0.00008 -0.00003 -0.00001 -0.00001 0.00003 0.00006 -0.00000 -0.00004 0.00005 -0.00001 -0.00077 -0.00057 -0.00014 0.00006 0.00061 0.00090 0.00011 0.00040 -0.00022 -0.00015 -0.00013 -0.00006 0.00007 -0.00017 -0.00012 -0.00037 0.00021 0.00014 -0.00008 -0.00014 1.81563 1.86449 3.28388 3.25268 3.24780 1.86470 1.86408 1.81662 3.25145 1.86444 1.81677 3.25013 1.81630 1.86219 1.81598 1.85441 2.18246 1.96663 1.95500 2.07838 1.85136 1.95173 2.06745 1.84788 1.94997 1.85447 2.10503 1.96987 2.08399 1.85702 3.07657 3.05808 3.07033 3.06306 3.02505 3.16200 3.12516 3.12773 3.09397 3.16121 2.30552 -1.83116 -0.12918 2.01733 -2.34181 -0.03867 -0.06361 2.23953 -0.29669 2.00998 1.86270 -2.11381 0.22207 -1.96976 -2.05305 2.03831 0.25630 -1.93336 -1.98960 2.10393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001085 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.416747e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 4 5 5 6 7 7 8 11 13 13 2 3 14 7 5 11 6 9 13 8 10 11 12 14 15 0.9608 0.9866 1.7377 1.7213 1.7187 0.9868 0.9864 0.9613 1.7206 0.9866 0.9614 1.7199 0.9611 0.9854 0.961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 6 3 3 8 4 4 8 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 8 12 12 14 15 15 106.2504 125.0681 112.6806 112.0179 119.0704 106.0753 111.8243 118.4457 105.8741 111.7214 106.2533 120.6078 112.8622 119.3944 106.3983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 5 7 1 1 5 5 7 3 4 6 8 14 3 4 6 8 7 11 13 11 13 7 11 13 11 5 1 7 13 4 5 1 7 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.2793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.2172 175.9173 175.5012 173.3209 181.1661 179.0584 179.2082 177.2685 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 14 14 2 2 3 3 6 6 9 9 4 4 9 9 3 3 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 13 13 13 13 11 11 11 11 13 13 13 13 11 11 11 8 10 8 10 6 15 6 15 8 12 8 12 14 15 14 15 4 12 4 132.1406 -104.8849 -7.3936 115.5808 -134.2111 -2.2671 -3.6512 128.2928 -16.9864 115.1719 106.7327 -121.109 12.7196 -112.8488 -117.6239 116.8077 14.6727 -110.7816 -113.9911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0099322924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7739,1.3126,.5191;2.7207,1.1833,.5825;1.526,1.0443,-.399;-1.4751,-.8456,-.794;-1.8428,-.958,.8326;-1.0956,-.6107,1.3775;1.0938,.5331,-1.9325;.2623,.001,-1.882;-2.6066,-.4366,1.0838;.8808,1.2775,-2.4974;-1.1963,-.8045,-1.7413;-1.1599,-1.7152,-2.0373;.1893,.0277,2.2435;.7861,.5411,1.6485;.7341,-.6581,2.6312; 0.000000 0.957745 0.000000 0.988017 1.552358 0.000000 4.115566 4.859639 3.568531 0.000000 4.281828 5.047102 4.107854 1.671415 0.000000 3.559468 4.291226 3.573157 2.216905 0.987857 0.000000 2.660846 3.065049 1.673252 3.129917 4.300305 4.130104 0.000000 3.125681 3.676255 2.210101 2.217924 3.566525 3.583618 0.988444 0.000000 4.750513 5.590709 4.633590 2.230179 0.958311 1.549187 4.871485 4.149469 0.000000 3.146039 3.588803 2.207726 3.599918 4.848084 4.741951 0.958415 1.546153 5.284396 0.000000 4.291025 4.969287 3.553942 0.988323 2.658267 3.126420 2.658983 1.672173 3.178905 3.036545 0.000000 4.930469 5.506697 4.184845 1.549560 3.045605 3.589502 3.185167 2.234369 3.669946 3.651377 0.958252 0.000000 2.671231 3.240744 3.130902 3.571978 2.662975 1.675799 4.302564 4.126158 3.062301 4.951326 4.300045 4.814820 0.000000 1.687180 2.300337 2.234457 3.605859 3.134366 2.222830 3.594224 3.609786 3.575712 4.211860 4.151072 4.739534 0.986787 0.000000 3.070233 3.396325 3.564731 4.080193 3.156808 2.218499 4.730330 4.585422 3.688402 5.483685 4.781897 5.147768 0.957882 1.551333 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-2.147,-.6517,-.1962;-2.8874,-.7441,.4042;-1.8439,.2846,-.1084;1.6769,.8624,-.045;2.133,-.7441,-.1136;1.3428,-1.329,-.0169;-1.2897,1.8518,.0827;-.3017,1.8525,.11;2.5312,-.988,-.9505;-1.5197,2.3941,-.6734;1.3685,1.7967,.0492;1.791,2.127,.8432;-.0408,-2.2654,.1128;-.8465,-1.7133,-.028;-.134,-2.6451,.9872; 2.1369991 2.1328952 1.0877522 -19.12560 -19.12489 -19.12472 -19.12466 -19.12420 -1.03204 -1.02139 -1.02075 -1.00287 -1.00217 -0.54612 -0.54164 -0.53955 -0.53830 -0.53734 -0.43802 -0.43414 -0.39293 -0.39067 -0.36375 -0.32774 -0.32449 -0.32323 -0.32269 -0.31778 0.00301 0.03567 0.03829 0.06620 0.06883 0.11111 0.12177 0.12840 0.13057 0.14345 0.15107 0.16353 0.17266 0.18601 0.20012 0.20349 0.20795 0.22449 0.23669 0.24841 0.25491 0.27742 0.27991 0.29913 0.30206 0.30802 0.32469 0.33617 0.35836 0.38090 0.47489 0.48545 0.49036 0.51203 0.52111 0.57655 0.57996 0.58495 0.63398 0.63867 0.87732 0.92854 0.93670 0.95727 0.96215 0.97819 1.02400 1.02657 1.02886 1.03406 1.07778 1.08531 1.09564 1.09678 1.11727 1.22989 1.23664 1.25355 1.27603 1.29397 1.29866 1.31041 1.32225 1.36693 1.37894 1.38595 1.39587 1.40229 1.43774 1.45804 1.56344 1.58910 1.60418 1.62280 1.62797 1.70382 1.75657 1.76877 1.78423 1.80420 2.01436 2.02189 2.02439 2.03072 2.04143 2.28561 2.31440 2.31864 2.33777 2.34506 2.50119 2.54171 2.55095 2.57041 2.58668 2.68440 2.69087 2.72582 2.75458 2.76289 3.09724 3.10055 3.11027 3.11561 3.12399 3.13489 3.14146 3.18500 3.19291 3.20784 3.29998 3.30452 3.31754 3.32443 3.33744 3.62355 3.66956 3.70610 3.73740 3.76095 3.88955 3.89649 3.90360 3.91487 3.92751 4.95944 4.97286 4.98067 4.98933 5.00056 5.35955 5.36365 5.40459 5.40642 5.42996 5.66702 5.67286 5.67614 5.67998 5.68534 49.86099 49.86402 49.91739 49.91957 49.93543 1-A. -0.3653 0.1959 1.1058 1.1809 -29.9134 -32.8499 -30.5004 0.4761 -2.6787 -3.9007 1.1745 -1.7620 0.5875 0.4761 -2.6787 -3.9007 -12.4395 7.3943 1.4307 -1.8036 -0.8780 0.6114 5.5706 -2.0266 10.1027 20.2818 -494.5707 -546.1675 -38.5200 13.7536 -45.6028 -4.4376 -39.5010 -3.5801 -4.4921 -172.1243 -87.7998 -79.2982 4.8396 21.2420 -1.4195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9146,1.1852,.5263;2.8697,1.0813,.516;1.6111,1.0408,-.4014;-1.4614,-.9422,-.8461;-1.8906,-.9266,.8181;-1.1576,-.59,1.3859;1.0083,.7073,-1.9788;.2413,.0872,-1.9548;-2.6798,-.4511,1.0925;.7323,1.4458,-2.5291;-1.1392,-.9234,-1.7786;-1.1173,-1.8377,-2.0741;.1676,.0532,2.2751;.8457,.4766,1.6989;.6461,-.5144,2.8852; 0.000000 0.960789 0.000000 0.986646 1.557925 0.000000 4.219814 4.970746 3.683836 0.000000 4.361742 5.175289 4.197636 1.718706 0.000000 3.650890 4.446262 3.676948 2.279948 0.986425 0.000000 2.706462 3.135032 1.721267 3.178578 4.346933 4.206574 0.000000 3.187660 3.741843 2.280098 2.277733 3.641652 3.684525 0.986618 0.000000 4.909802 5.785917 4.782164 2.341717 0.961313 1.556376 4.937219 4.255350 0.000000 3.286464 3.738133 2.337414 3.653412 4.869465 4.800376 0.961395 1.554537 5.325060 0.000000 4.368565 5.035383 3.649540 0.986757 2.703195 3.182046 2.703911 1.719933 3.292321 3.111097 0.000000 5.009222 5.578976 4.304417 1.558326 3.129356 3.678305 3.317294 2.359099 3.793594 3.795970 0.961144 0.000000 2.718780 3.384176 3.197261 3.658724 2.705402 1.720628 4.385169 4.230626 3.124125 5.033694 4.369622 4.913430 0.000000 1.737745 2.421036 2.305528 3.716614 3.198854 2.291096 3.688512 3.723792 3.695597 4.339166 4.241835 4.842036 0.985425 0.000000 3.172136 3.619916 3.761866 4.306699 3.298214 2.346734 5.028148 4.894038 3.778802 5.758872 5.010578 5.427316 0.960978 1.558597 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7561,-1.4788,-.0368;2.1959,-2.1081,.5409;.8089,-1.7525,-.0732;-1.6976,.9439,.0568;-.5614,2.214,-.1665;.3687,1.898,-.0776;-.8721,-2.1214,-.1041;-1.4266,-1.3176,.0366;-.5909,2.7299,-.9771;-1.2314,-2.5557,-.883;-2.2849,.1639,.2001;-2.7913,.351,.9953;1.9498,1.2316,.0525;1.9529,.2464,.0322;2.5112,1.4896,.7885; 2.0599767 2.0504561 1.0488916 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 -1.43702479e-01 7.70815126e-02 4.35055749e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 -0.002042328 0.001114009 0.001961331 0.003878534 0.000404104 0.000180740 0.000757787 -0.000578129 -0.001809684 -0.000906161 -0.001021221 0.001289588 0.000179798 -0.001168625 -0.002026726 0.000657261 0.000757046 0.001708222 0.001778398 -0.000268278 0.001633148 -0.001498308 -0.000522779 -0.000876534 -0.003508558 0.001134734 0.001647354 -0.000301377 0.002533288 -0.003224960 0.001049364 0.001924040 -0.001098539 -0.000835215 -0.003481422 -0.001724516 -0.003115480 0.000406461 0.000060455 0.001599724 0.000994093 -0.000265273 0.002306560 -0.002227321 0.002545396 0.003878534 0.001739096 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366837387105 -382.366847014916 -0.000009627811 -382.366846992435 0.000000022480 -382.366847159156 -0.000000166720 -382.366847161619 -0.000000002463 -382.366847161738 -0.000000000119 -382.366847161804 -0.000000000066 -382.366847162 7 3.811495464992e+02 -1.312575480201e+03 3.451742051369e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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) PT4803.100S Fri Apr 21 22:36:49 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.706120 0.266608 0.429308 0.432906 -0.705001 0.440493 -0.686303 0.426515 0.266280 0.261721 -0.696108 0.264152 -0.702274 0.448138 0.259686 -0.00000 -19.12473 -19.12353 -19.12323 -19.12297 -19.12242 -1.02563 -1.01663 -1.01581 -1.00094 -0.99996 -0.54497 -0.54000 -0.53801 -0.53414 -0.53261 -0.43302 -0.43029 -0.38867 -0.38671 -0.35902 -0.32627 -0.32202 -0.32099 -0.32025 -0.31512 0.00576 0.03653 0.03849 0.06570 0.06738 0.11452 0.12283 0.12706 0.12925 0.14401 0.14967 0.16048 0.17322 0.18709 0.20380 0.20591 0.21200 0.22816 0.23623 0.24393 0.24952 0.27617 0.28234 0.29026 0.29518 0.29894 0.30927 0.33121 0.34980 0.37108 0.48627 0.48942 0.49532 0.50911 0.51202 0.56618 0.59182 0.59496 0.62652 0.63239 0.89004 0.93772 0.94682 0.95733 0.97107 0.98633 1.02610 1.02944 1.03234 1.03752 1.07331 1.07702 1.07752 1.08364 1.11738 1.23757 1.25973 1.26921 1.28785 1.29388 1.29710 1.30119 1.32597 1.35634 1.35967 1.36706 1.39362 1.41438 1.42569 1.45409 1.54177 1.58421 1.59837 1.61284 1.61930 1.70232 1.74859 1.76189 1.77825 1.80649 2.01742 2.02391 2.02688 2.02766 2.03297 2.30681 2.30903 2.31526 2.31653 2.32656 2.46081 2.49026 2.49368 2.50133 2.50746 2.67775 2.68341 2.70004 2.73364 2.73804 3.10280 3.10881 3.11240 3.11661 3.12223 3.13675 3.14022 3.17815 3.18464 3.20338 3.29681 3.30655 3.31245 3.31413 3.32164 3.65139 3.68832 3.70623 3.72543 3.74767 3.88263 3.88857 3.89483 3.90737 3.91150 4.95042 4.97097 4.97537 4.97767 4.98759 5.37706 5.38171 5.38810 5.39316 5.40490 5.65037 5.65645 5.65973 5.67030 5.67572 49.85580 49.85918 49.90846 49.91063 49.92344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.704575 0.270478 0.430556 0.431733 -0.699933 0.432311 -0.694083 0.428858 0.268273 0.266214 -0.701385 0.268876 -0.700795 0.436310 0.267163 -0.00000 8.57320417e-02 -4.81000366e-02 3.72237365e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2179 -0.1223 0.9461 0.9786 -29.6198 -29.7210 -30.0369 -0.7026 4.7600 -0.1156 0.1727 0.0716 -0.2443 -0.7026 4.7600 -0.1156 5.9714 -4.6189 0.3060 5.1408 -2.1248 26.3215 -4.4697 2.7067 -14.3707 -4.0224 -528.0576 -532.8180 -39.7575 -5.9031 7.2765 -9.3548 -13.3692 2.7825 -0.2388 -162.2582 -83.1125 -81.0492 12.0433 43.6550 2.3132 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668472 5.746E-9 4.179E-6 2.2559359,-1.8942448,-0.361691,-0.6764864,1.6203723,-2.3115007 C01 [X(H10O5)] 0.2669698 -0.2740022 0.0432917 -0.000001784 0.000000875 -0.000013496 -0.000002997 -0.000002953 0.000009422 0.000000129 0.000004910 0.000000834 0.000002577 -0.000004286 0.000002568 -0.000007513 0.000004582 -0.000010564 0.000004478 0.000002835 0.000000745 -0.000001394 0.000006011 0.000003453 0.000000587 -0.000002254 -0.000000786 0.000000209 -0.000004844 0.000006553 0.000001174 -0.000002523 -0.000001262 0.000004384 0.000001354 -0.000000121 -0.000001761 0.000002675 -0.000000375 0.000001031 -0.000001019 -0.000000799 0.000002703 -0.000005621 0.000003228 -0.000001822 0.000000256 0.000000600 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9146,1.1852,.5263;2.8697,1.0813,.516;1.6111,1.0408,-.4014;-1.4614,-.9422,-.8461;-1.8906,-.9266,.8181;-1.1576,-.59,1.3859;1.0083,.7073,-1.9788;.2413,.0872,-1.9548;-2.6798,-.4511,1.0925;.7323,1.4458,-2.5291;-1.1392,-.9234,-1.7786;-1.1173,-1.8377,-2.0741;.1676,.0532,2.2751;.8457,.4766,1.6989;.6461,-.5144,2.8852; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF15 gas EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9146,1.1852,.5263;2.8697,1.0813,.516;1.6111,1.0408,-.4014;-1.4614,-.9422,-.8461;-1.8906,-.9266,.8181;-1.1576,-.59,1.3859;1.0083,.7073,-1.9788;.2413,.0872,-1.9548;-2.6798,-.4511,1.0925;.7323,1.4458,-2.5291;-1.1392,-.9234,-1.7786;-1.1173,-1.8377,-2.0741;.1676,.0532,2.2751;.8457,.4766,1.6989;.6461,-.5144,2.8852; Optimization 5H2O-solo/ CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF15/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 4 5 5 6 7 7 8 11 13 13 2 3 14 7 5 11 6 9 13 8 10 11 12 14 15 0.9608 0.9866 1.7377 1.7213 1.7187 0.9868 0.9864 0.9613 1.7206 0.9866 0.9614 1.7199 0.9611 0.9854 0.961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 4 4 6 3 3 8 4 4 8 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 8 12 12 14 15 15 106.2504 125.0681 112.6806 112.0179 119.0704 106.0753 111.8243 118.4457 105.8741 111.7214 106.2533 120.6078 112.8622 119.3944 106.3983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 3 4 6 8 14 3 4 6 8 14 7 11 13 11 13 7 11 13 11 13 5 1 7 13 4 5 1 7 13 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.2793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.2172 175.9173 175.5012 173.3209 181.1661 179.0584 179.2082 177.2685 181.1247 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 14 14 2 2 3 3 6 6 9 9 4 4 9 9 3 3 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 13 13 13 13 11 11 11 11 13 13 13 13 11 11 11 11 8 10 8 10 6 15 6 15 8 12 8 12 14 15 14 15 4 12 4 12 132.1406 -104.8849 -7.3936 115.5808 -134.2111 -2.2671 -3.6512 128.2928 -16.9864 115.1719 106.7327 -121.109 12.7196 -112.8488 -117.6239 116.8077 14.6727 -110.7816 -113.9911 120.5545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00060 0.00120 0.00166 0.00260 0.00320 0.00419 0.00777 0.00838 0.01028 0.01213 0.01465 0.01584 0.01684 0.01760 0.02020 0.02111 0.02210 0.02362 0.02375 0.02392 0.02533 0.02653 0.02705 0.06908 0.07189 0.07222 0.07343 0.07869 0.43984 0.44117 0.45153 0.45824 0.46162 0.54209 0.54244 0.54301 0.54340 0.54423 Angle between quadratic step and forces= 58.33 degrees. 1 2 0.00051249 0.00000028 0.00000029 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.81563 1.86449 3.28386 3.25272 3.24788 1.86470 1.86407 1.81662 3.25152 1.86444 1.81677 3.25020 1.81630 1.86218 1.81599 1.85442 2.18285 1.96665 1.95508 2.07817 1.85136 1.95170 2.06727 1.84785 1.94991 1.85447 2.10500 1.96982 2.08383 1.85700 3.07665 3.05812 3.07034 3.06307 3.02502 3.16194 3.12516 3.12777 3.09392 3.16122 2.30629 -1.83059 -0.12904 2.01727 -2.34242 -0.03957 -0.06372 2.23913 -0.29647 2.01013 1.86284 -2.11375 0.22200 -1.96958 -2.05293 2.03868 0.25609 -1.93350 -1.98952 2.10407 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00010 -0.00010 -0.00000 0.00001 -0.00001 -0.00012 0.00000 -0.00001 -0.00009 -0.00001 0.00001 -0.00001 0.00001 -0.00097 0.00018 -0.00011 0.00092 0.00004 -0.00009 0.00045 0.00002 0.00028 -0.00000 0.00019 -0.00003 0.00019 0.00006 -0.00020 -0.00007 -0.00001 0.00002 0.00013 0.00034 -0.00020 0.00007 -0.00007 0.00015 -0.00094 -0.00058 0.00044 0.00080 0.00067 0.00103 -0.00012 0.00025 0.00022 0.00061 0.00098 0.00138 -0.00011 -0.00032 -0.00130 -0.00151 -0.00031 -0.00079 -0.00083 -0.00132 -0.00000 -0.00000 -0.00003 -0.00010 -0.00010 -0.00000 0.00001 -0.00001 -0.00012 0.00000 -0.00001 -0.00009 -0.00001 0.00001 -0.00001 0.00001 -0.00097 0.00018 -0.00011 0.00092 0.00004 -0.00009 0.00045 0.00002 0.00028 -0.00000 0.00019 -0.00003 0.00019 0.00006 -0.00020 -0.00007 -0.00001 0.00002 0.00013 0.00034 -0.00020 0.00007 -0.00007 0.00015 -0.00094 -0.00058 0.00044 0.00080 0.00067 0.00103 -0.00012 0.00025 0.00022 0.00061 0.00098 0.00138 -0.00011 -0.00032 -0.00130 -0.00151 -0.00031 -0.00079 -0.00083 -0.00132 1.81563 1.86449 3.28384 3.25262 3.24778 1.86470 1.86409 1.81661 3.25140 1.86444 1.81677 3.25011 1.81629 1.86220 1.81598 1.85443 2.18188 1.96683 1.95497 2.07909 1.85140 1.95161 2.06772 1.84788 1.95019 1.85447 2.10519 1.96979 2.08402 1.85706 3.07646 3.05805 3.07032 3.06309 3.02515 3.16228 3.12496 3.12785 3.09385 3.16138 2.30535 -1.83117 -0.12860 2.01806 -2.34176 -0.03853 -0.06384 2.23938 -0.29625 2.01074 1.86382 -2.11237 0.22188 -1.96991 -2.05422 2.03717 0.25578 -1.93430 -1.99035 2.10276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001794 0.000512 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.061533e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 4 4 5 5 6 7 7 8 11 13 13 2 3 14 7 5 11 6 9 13 8 10 11 12 14 15 0.9608 0.9866 1.7377 1.7213 1.7187 0.9868 0.9864 0.9613 1.7206 0.9866 0.9614 1.7199 0.9611 0.9854 0.961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 6 3 3 8 4 4 8 6 6 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 14 14 6 9 9 8 10 10 8 12 12 14 15 15 106.2504 125.0681 112.6806 112.0179 119.0704 106.0753 111.8243 118.4457 105.8741 111.7214 106.2533 120.6078 112.8622 119.3944 106.3983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 5 7 1 1 5 5 7 3 4 6 8 14 3 4 6 8 7 11 13 11 13 7 11 13 11 5 1 7 13 4 5 1 7 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.2793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.2172 175.9173 175.5012 173.3209 181.1661 179.0584 179.2082 177.2685 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 14 14 2 2 3 3 6 6 9 9 4 4 9 9 3 3 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 13 13 13 13 11 11 11 11 13 13 13 13 11 11 11 8 10 8 10 6 15 6 15 8 12 8 12 14 15 14 15 4 12 4 132.1406 -104.8849 -7.3936 115.5808 -134.2111 -2.2671 -3.6512 128.2928 -16.9864 115.1719 106.7327 -121.109 12.7196 -112.8488 -117.6239 116.8077 14.6727 -110.7816 -113.9911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 175 A 170 A 170 260 175 25 25 203.8943765201 15 15 15 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) -0.0094951170 0.000000 0.960789 0.000000 0.986646 1.557925 0.000000 4.219814 4.970746 3.683836 0.000000 4.361742 5.175289 4.197636 1.718706 0.000000 3.650890 4.446262 3.676948 2.279948 0.986425 0.000000 2.706462 3.135032 1.721267 3.178578 4.346933 4.206574 0.000000 3.187660 3.741843 2.280098 2.277733 3.641652 3.684525 0.986618 0.000000 4.909802 5.785917 4.782164 2.341717 0.961313 1.556376 4.937219 4.255350 0.000000 3.286464 3.738133 2.337414 3.653412 4.869465 4.800376 0.961395 1.554537 5.325060 0.000000 4.368565 5.035383 3.649540 0.986757 2.703195 3.182046 2.703911 1.719933 3.292321 3.111097 0.000000 5.009222 5.578976 4.304417 1.558326 3.129356 3.678305 3.317294 2.359099 3.793594 3.795970 0.961144 0.000000 2.718780 3.384176 3.197261 3.658724 2.705402 1.720628 4.385169 4.230626 3.124125 5.033694 4.369622 4.913430 0.000000 1.737745 2.421036 2.305528 3.716614 3.198854 2.291096 3.688512 3.723792 3.695597 4.339166 4.241835 4.842036 0.985425 0.000000 3.172136 3.619916 3.761866 4.306699 3.298214 2.346734 5.028148 4.894038 3.778802 5.758872 5.010578 5.427316 0.960978 1.558597 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7561,-1.4788,-.0368;2.1959,-2.1081,.5409;.8089,-1.7525,-.0732;-1.6976,.9439,.0568;-.5614,2.214,-.1665;.3687,1.898,-.0776;-.8721,-2.1214,-.1041;-1.4266,-1.3176,.0366;-.5909,2.7299,-.9771;-1.2314,-2.5557,-.883;-2.2849,.1639,.2001;-2.7913,.351,.9953;1.9498,1.2316,.0525;1.9529,.2464,.0322;2.5112,1.4896,.7885; 2.0599767 2.0504561 1.0488916 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= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366847161799 -382.366847162 1 3.811495388991e+02 -1.312575472962e+03 3.451742054981e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.14D+01 1.08D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 1.19D+00 1.74D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.23D-03 1.33D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-05 8.29D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.63D-08 1.76D-05. 24 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.43D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.08D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 252 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.119 -0.050 46.830 0.638 0.091 37.303 51.473 -0.171 51.268 1.308 -0.042 46.830 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1643.800S Fri Apr 21 22:43:48 2023 -19.12473 -19.12353 -19.12323 -19.12297 -19.12242 -1.02563 -1.01663 -1.01581 -1.00094 -0.99996 -0.54497 -0.54000 -0.53801 -0.53414 -0.53261 -0.43302 -0.43029 -0.38867 -0.38671 -0.35902 -0.32627 -0.32202 -0.32099 -0.32025 -0.31512 0.00576 0.03653 0.03849 0.06570 0.06738 0.11452 0.12283 0.12706 0.12925 0.14401 0.14967 0.16048 0.17322 0.18709 0.20380 0.20591 0.21200 0.22816 0.23623 0.24393 0.24952 0.27617 0.28234 0.29026 0.29518 0.29894 0.30927 0.33121 0.34980 0.37108 0.48627 0.48942 0.49532 0.50911 0.51202 0.56618 0.59182 0.59496 0.62652 0.63239 0.89004 0.93772 0.94682 0.95733 0.97107 0.98633 1.02610 1.02944 1.03234 1.03752 1.07331 1.07702 1.07752 1.08364 1.11738 1.23757 1.25973 1.26921 1.28785 1.29388 1.29710 1.30119 1.32598 1.35634 1.35967 1.36706 1.39362 1.41438 1.42569 1.45409 1.54177 1.58421 1.59837 1.61284 1.61930 1.70232 1.74859 1.76189 1.77825 1.80649 2.01742 2.02391 2.02688 2.02766 2.03297 2.30681 2.30903 2.31526 2.31653 2.32656 2.46081 2.49026 2.49368 2.50133 2.50746 2.67775 2.68341 2.70004 2.73364 2.73804 3.10280 3.10881 3.11240 3.11661 3.12223 3.13675 3.14022 3.17815 3.18464 3.20338 3.29681 3.30655 3.31245 3.31413 3.32164 3.65139 3.68832 3.70623 3.72543 3.74767 3.88263 3.88857 3.89483 3.90737 3.91150 4.95042 4.97097 4.97537 4.97767 4.98759 5.37706 5.38171 5.38811 5.39316 5.40490 5.65037 5.65645 5.65973 5.67030 5.67572 49.85580 49.85918 49.90846 49.91063 49.92344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.704575 0.270478 0.430556 0.431733 -0.699933 0.432311 -0.694083 0.428858 0.268274 0.266213 -0.701385 0.268876 -0.700795 0.436310 0.267163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O -0.003541 0.000651 0.000988 -0.000776 0.002678 -0.00000 8.57323801e-02 -4.80999329e-02 3.72237384e-01 4.71193343e+01 -4.98256345e-02 4.68299398e+01 6.38099082e-01 9.12432524e-02 3.73033507e+01 -1.2632 -0.0009 0.0003 0.0005 3.6392 4.2771 26.1218 47.0406 70.9649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1092 47.0398 70.9648 75.3974 184.6436 188.4539 202.5925 234.9435 246.4138 249.7084 275.1941 309.1454 313.3271 315.2002 429.3889 446.2864 473.3001 487.9345 557.6095 747.1954 835.5284 895.6414 920.0703 1027.2506 1641.4085 1651.9076 1666.8968 1685.2604 1698.8932 3299.6604 3390.6460 3400.8897 3449.1822 3460.1853 3883.9098 3885.1788 3887.5105 3889.0645 3892.0367 3.7049 4.6757 8.0591 7.2668 1.1253 5.7359 1.0451 1.1323 3.7624 4.5433 1.2476 2.0915 2.6693 2.7778 1.0491 1.0713 1.0695 1.0524 1.0845 1.0560 1.0677 1.0488 1.0405 1.0419 1.0818 1.0782 1.0733 1.0704 1.0667 1.0662 1.0646 1.0644 1.0624 1.0620 1.0666 1.0667 1.0670 1.0672 1.0670 0.0015 0.0061 0.0239 0.0243 0.0226 0.1200 0.0253 0.0368 0.1346 0.1669 0.0557 0.1178 0.1544 0.1626 0.1140 0.1257 0.1412 0.1476 0.1987 0.3474 0.4391 0.4957 0.5190 0.6478 1.7173 1.7336 1.7571 1.7912 1.8139 6.8395 7.2108 7.2531 7.4466 7.4918 9.4800 9.4868 9.5005 9.5099 9.5227 3.9473 0.0255 0.5068 1.3093 3.8604 0.4207 107.5165 123.6657 10.4821 109.1552 306.1757 37.3073 15.8764 12.7588 52.4542 12.9263 16.9282 26.0899 72.7161 41.8165 255.1544 209.8938 225.4011 16.9419 90.9912 20.7106 85.2345 58.5647 6.1144 27.6915 2367.2704 2188.3496 80.6321 81.1235 68.1453 77.5628 57.1640 54.6297 70.5666 0.01 -0.04 0.25 -0.17 0.10 0.53 0.01 -0.01 0.09 -0.01 -0.00 0.08 -0.02 0.02 0.15 -0.01 0.00 0.03 0.01 0.02 -0.17 -0.01 0.01 -0.13 -0.09 0.08 0.19 0.08 0.10 -0.24 -0.01 -0.01 0.01 -0.00 -0.09 0.03 0.00 -0.01 -0.25 0.00 -0.02 -0.07 0.26 0.13 -0.49 -0.01 0.01 0.09 -0.08 -0.03 0.10 -0.01 0.02 -0.05 0.01 -0.01 0.12 -0.01 -0.06 -0.25 -0.01 -0.02 -0.15 -0.01 0.04 -0.25 -0.00 0.01 -0.04 0.00 -0.25 -0.37 -0.01 0.24 -0.35 0.05 -0.00 0.31 0.26 0.02 0.44 -0.02 0.01 0.10 -0.00 0.01 0.12 -0.12 0.03 0.17 -0.29 0.29 0.05 -0.13 0.12 -0.24 -0.25 0.15 0.02 0.11 -0.18 0.01 0.14 -0.19 0.03 0.20 -0.01 0.02 -0.18 -0.21 -0.02 -0.18 -0.21 -0.03 0.06 -0.11 0.08 -0.10 -0.15 -0.10 0.02 -0.11 -0.01 0.02 -0.06 -0.02 0.31 0.23 -0.04 0.12 0.23 -0.01 0.15 0.14 0.12 -0.14 -0.02 0.03 -0.05 0.02 0.01 -0.09 -0.17 -0.00 0.26 0.07 -0.05 -0.02 0.34 -0.01 -0.04 0.28 -0.04 -0.06 -0.30 -0.01 0.10 -0.18 -0.05 -0.04 0.29 -0.04 -0.08 -0.22 -0.05 0.39 -0.03 0.00 0.34 -0.04 -0.03 -0.18 0.01 0.01 -0.24 0.01 0.00 -0.14 -0.03 -0.01 0.00 0.00 -0.06 -0.27 0.27 0.45 -0.01 0.07 -0.16 0.03 -0.02 0.02 0.00 -0.01 -0.01 0.00 0.05 0.16 -0.01 0.00 0.00 -0.03 -0.00 -0.03 0.07 -0.26 -0.17 -0.13 -0.18 0.16 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 -0.02 0.01 0.06 -0.02 0.01 0.06 0.51 0.07 -0.37 -0.19 0.17 -0.00 -0.16 0.23 0.03 -0.20 0.16 0.02 0.25 -0.01 -0.03 0.06 -0.23 0.06 0.08 -0.25 0.00 0.11 0.22 0.04 0.09 0.23 0.01 0.02 -0.17 0.10 0.16 0.20 0.03 0.24 -0.02 -0.06 0.22 -0.06 -0.06 -0.21 -0.14 -0.04 -0.22 -0.16 -0.02 -0.30 -0.13 0.03 0.02 -0.02 -0.02 -0.18 0.21 0.38 0.01 0.01 -0.12 -0.02 -0.02 -0.11 0.01 -0.02 -0.01 0.02 -0.01 -0.12 -0.00 0.01 -0.01 -0.02 0.02 -0.12 -0.02 0.36 0.23 -0.16 -0.29 0.24 -0.02 -0.00 -0.01 0.35 -0.09 0.25 0.02 0.02 -0.01 -0.02 0.02 -0.08 -0.29 -0.09 0.27 -0.03 0.01 0.03 0.13 -0.26 -0.39 -0.03 -0.02 0.05 -0.03 -0.04 -0.12 -0.03 0.02 -0.01 -0.03 0.04 0.04 0.01 0.04 0.00 0.01 0.07 -0.13 0.04 0.13 0.06 -0.02 -0.13 0.11 -0.02 -0.03 -0.03 0.52 -0.22 0.36 0.01 -0.02 0.02 0.04 -0.02 0.10 0.35 0.09 -0.27 0.11 -0.15 0.02 0.12 -0.32 -0.16 0.11 -0.11 -0.02 0.23 0.07 0.03 -0.09 -0.16 0.06 -0.05 -0.06 0.02 -0.17 0.06 -0.01 -0.06 0.16 -0.06 -0.24 -0.38 -0.08 -0.38 -0.08 0.17 0.18 0.07 -0.06 0.17 -0.00 -0.05 -0.02 0.19 -0.01 0.09 0.20 0.01 -0.14 0.26 0.05 -0.16 -0.16 -0.04 -0.33 -0.05 0.22 -0.22 0.01 0.01 -0.04 -0.09 0.05 -0.17 0.10 -0.03 -0.15 0.18 -0.04 0.06 0.19 0.05 0.03 0.18 0.10 -0.23 0.06 -0.06 0.18 0.33 -0.09 0.10 -0.19 -0.01 -0.20 -0.22 -0.20 0.23 0.04 0.01 0.07 0.05 -0.09 0.03 -0.18 0.24 0.02 -0.04 -0.03 -0.03 0.08 0.13 -0.01 0.02 0.07 -0.00 -0.01 -0.16 -0.01 -0.07 -0.04 0.02 0.01 -0.02 -0.04 -0.02 0.04 0.00 -0.01 0.13 0.08 0.54 0.35 0.25 0.42 -0.35 0.02 0.01 0.00 0.06 0.14 -0.01 -0.03 0.04 0.03 -0.01 0.04 0.02 0.24 0.08 -0.19 -0.09 -0.12 -0.03 -0.09 0.03 0.13 -0.11 -0.09 0.11 0.02 0.01 0.06 0.08 0.00 0.03 0.09 0.01 0.06 0.09 -0.04 0.03 0.07 -0.03 -0.08 0.01 -0.42 -0.24 0.46 0.15 -0.25 -0.07 0.06 -0.03 0.35 -0.19 0.30 -0.05 0.12 -0.01 -0.08 0.13 -0.07 -0.14 0.05 0.08 -0.03 -0.08 0.02 -0.06 -0.29 -0.18 -0.04 -0.05 -0.10 -0.06 -0.14 0.00 0.19 0.03 -0.03 0.18 -0.00 -0.01 0.03 0.08 -0.03 -0.03 0.02 0.08 0.28 0.28 0.13 -0.32 -0.19 0.29 -0.03 -0.15 0.04 -0.39 0.06 -0.24 -0.12 0.12 -0.01 -0.05 0.13 0.06 -0.02 0.23 -0.12 -0.12 -0.06 0.02 -0.12 -0.21 -0.15 -0.10 -0.10 -0.13 0.02 0.15 -0.06 -0.10 -0.09 -0.01 -0.08 -0.01 0.01 0.21 -0.06 -0.05 0.16 -0.11 0.02 -0.06 0.27 0.22 -0.15 -0.38 0.29 0.01 0.17 0.03 -0.25 0.42 -0.19 0.03 0.03 0.01 -0.01 0.03 0.04 0.18 0.03 -0.09 0.01 0.00 -0.02 -0.31 -0.20 0.01 -0.06 0.26 -0.14 0.02 0.04 0.20 0.02 0.01 0.00 0.04 -0.03 -0.34 -0.00 -0.01 0.02 -0.06 -0.03 -0.11 -0.34 0.06 0.05 0.18 -0.06 -0.04 0.00 0.02 -0.00 -0.08 -0.17 -0.01 0.00 -0.03 0.01 0.22 -0.04 0.35 -0.12 0.45 -0.07 0.01 0.01 0.00 -0.28 -0.18 0.02 -0.02 0.13 -0.27 0.02 -0.11 -0.34 -0.02 0.02 0.03 -0.08 -0.14 0.15 0.02 -0.02 0.00 0.08 -0.04 0.34 0.22 -0.14 -0.09 -0.24 0.27 -0.04 -0.01 -0.02 -0.01 0.24 0.33 0.07 0.01 -0.01 -0.02 0.15 -0.01 0.12 -0.17 0.20 0.05 0.01 -0.01 -0.01 -0.10 -0.09 -0.01 -0.06 0.21 0.11 -0.11 0.07 -0.10 -0.03 0.00 -0.00 -0.14 -0.23 0.31 -0.02 0.01 0.01 -0.24 -0.08 -0.33 0.50 0.02 -0.01 0.41 -0.30 -0.02 0.03 0.00 0.03 -0.07 0.05 -0.05 0.00 0.00 -0.02 0.14 0.00 -0.01 -0.11 0.08 0.04 0.01 -0.01 -0.00 0.05 0.01 -0.02 -0.02 0.07 0.16 0.29 -0.30 -0.25 0.01 0.01 0.02 0.09 0.19 -0.15 -0.01 0.03 -0.01 -0.31 -0.18 -0.04 -0.32 -0.09 -0.03 0.23 -0.20 0.01 -0.01 -0.03 0.01 0.13 0.55 -0.03 -0.01 -0.00 0.01 -0.05 -0.00 -0.02 0.04 -0.06 -0.01 -0.04 -0.02 -0.03 0.39 0.40 0.09 0.03 -0.33 0.28 -0.05 0.00 -0.11 -0.01 0.01 0.01 -0.06 -0.18 -0.06 0.00 0.01 -0.02 0.05 0.04 -0.01 0.07 -0.02 -0.01 -0.07 -0.02 0.04 0.00 -0.01 0.01 0.01 0.09 -0.01 0.03 -0.02 -0.00 0.06 -0.03 0.40 -0.14 0.47 -0.05 -0.02 -0.00 0.00 0.06 0.07 0.03 -0.07 0.12 0.27 -0.04 0.03 -0.03 0.01 0.02 0.01 -0.08 -0.31 -0.24 0.01 -0.01 -0.02 0.01 -0.03 0.10 -0.07 -0.02 -0.01 -0.12 0.01 0.04 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.03 0.00 0.04 0.64 0.02 -0.53 0.08 0.02 -0.05 -0.00 -0.01 -0.01 0.04 0.04 0.02 -0.06 0.17 0.27 0.38 -0.18 0.41 -0.02 -0.01 -0.02 0.02 0.20 0.26 0.02 0.01 -0.02 -0.29 -0.28 0.37 0.18 0.11 0.04 -0.14 0.01 0.05 -0.01 0.02 -0.03 0.03 -0.19 0.05 -0.00 -0.01 -0.01 0.07 -0.02 0.05 -0.09 0.10 0.02 0.02 -0.01 -0.02 -0.06 -0.05 -0.00 -0.11 0.36 0.43 -0.37 0.26 -0.23 0.01 0.00 0.01 -0.02 -0.15 -0.17 0.01 -0.00 -0.02 -0.15 -0.17 0.26 -0.08 -0.06 -0.02 -0.13 -0.01 0.05 0.02 0.00 -0.00 0.01 -0.11 0.02 0.01 0.02 -0.01 -0.36 0.01 0.19 0.07 -0.14 0.01 0.01 -0.01 -0.02 -0.06 -0.02 0.02 -0.10 0.29 0.39 -0.09 0.02 -0.13 0.00 -0.02 -0.01 0.15 0.51 0.28 -0.00 -0.02 -0.00 0.37 0.27 -0.24 -0.07 -0.01 0.00 -0.14 0.03 0.03 -0.01 -0.01 0.01 -0.03 0.08 -0.02 -0.01 -0.02 -0.01 0.16 -0.02 -0.01 -0.11 0.11 0.02 -0.01 0.00 0.01 0.09 0.06 -0.00 0.06 -0.21 -0.25 -0.38 0.26 -0.25 0.01 -0.02 -0.00 0.14 0.42 0.20 0.00 0.02 -0.00 -0.31 -0.24 0.23 -0.14 -0.03 -0.00 0.11 -0.05 -0.01 0.02 0.01 0.00 -0.02 -0.14 0.01 -0.01 -0.02 0.00 0.25 -0.01 -0.11 -0.08 0.14 -0.00 0.01 0.02 -0.01 -0.14 -0.07 0.02 0.04 -0.17 0.12 -0.19 0.22 0.41 0.02 0.01 -0.02 -0.09 -0.17 0.32 -0.03 0.01 -0.02 0.22 0.09 0.33 -0.28 0.05 0.04 0.23 -0.23 0.02 -0.00 -0.04 -0.03 0.18 0.34 0.03 -0.00 0.01 -0.01 0.08 0.00 0.10 0.01 -0.09 0.02 -0.01 -0.03 0.01 0.30 0.18 -0.03 -0.09 0.33 -0.24 -0.04 0.05 0.08 0.03 0.01 -0.02 -0.11 -0.23 0.38 0.03 -0.01 0.02 -0.21 -0.10 -0.33 -0.35 0.05 0.04 -0.23 0.22 -0.02 0.00 -0.01 -0.00 0.04 0.09 0.00 -0.01 0.01 -0.01 0.13 -0.01 0.19 0.03 -0.17 0.04 -0.01 -0.03 0.02 0.29 0.15 -0.04 -0.10 0.37 -0.26 -0.19 0.19 0.37 -0.02 -0.01 0.01 0.08 0.16 -0.25 -0.01 -0.00 -0.00 0.05 0.02 0.03 0.25 -0.03 -0.03 0.03 -0.03 0.00 0.00 -0.03 -0.02 0.15 0.31 0.02 0.01 -0.01 0.02 -0.23 -0.01 -0.25 -0.05 0.24 -0.05 -0.01 -0.03 0.01 0.26 0.16 -0.02 -0.09 0.28 -0.22 0.09 -0.09 -0.15 -0.01 -0.00 0.01 0.03 0.08 -0.14 -0.03 0.00 -0.02 0.26 0.13 0.33 0.12 -0.02 -0.02 0.24 -0.23 0.02 -0.00 0.01 0.01 -0.06 -0.14 -0.01 -0.02 0.02 -0.02 0.30 -0.01 0.37 0.08 -0.35 0.06 0.00 0.02 -0.01 -0.12 -0.06 0.03 0.06 -0.20 0.12 -0.16 0.16 0.26 -0.02 -0.01 0.02 0.09 0.22 -0.31 0.02 -0.00 0.01 -0.19 -0.10 -0.23 0.28 -0.04 -0.03 -0.16 0.16 -0.01 0.00 -0.02 -0.01 0.11 0.23 0.01 -0.02 0.02 -0.02 0.33 0.00 0.34 0.07 -0.33 0.06 -0.03 -0.01 -0.00 -0.02 0.03 -0.02 0.44 0.13 0.02 -0.29 -0.39 0.07 0.03 -0.01 0.00 -0.41 0.14 -0.04 -0.02 0.02 0.00 0.27 -0.39 -0.07 0.00 -0.03 0.03 0.02 0.03 0.03 0.02 0.02 -0.00 0.03 -0.01 -0.04 0.00 -0.02 0.00 -0.00 0.35 0.01 -0.02 -0.01 -0.03 -0.04 -0.01 -0.00 -0.04 0.03 -0.03 0.62 0.17 0.03 0.28 0.36 -0.08 -0.03 0.01 -0.00 0.49 -0.17 0.05 -0.01 0.01 0.00 0.17 -0.24 -0.05 -0.01 0.03 -0.04 0.02 0.02 0.03 -0.02 -0.02 0.00 -0.02 -0.00 0.03 -0.00 -0.00 -0.00 0.01 0.05 0.01 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.02 -0.02 0.21 0.07 0.01 0.26 0.35 -0.07 0.02 -0.01 0.00 -0.38 0.14 -0.05 0.02 -0.03 -0.00 -0.29 0.44 0.09 0.01 -0.01 0.02 -0.01 -0.03 -0.03 -0.02 -0.02 0.00 -0.03 0.01 0.04 0.00 -0.03 0.00 -0.00 0.54 0.02 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.03 0.02 -0.02 0.41 0.11 0.02 -0.34 -0.43 0.10 -0.02 0.01 -0.00 0.30 -0.11 0.04 0.02 -0.03 -0.00 -0.34 0.51 0.11 -0.01 0.01 -0.02 -0.01 -0.04 -0.04 0.02 0.03 -0.00 0.03 0.01 -0.04 -0.00 0.01 -0.00 0.00 -0.09 -0.00 0.01 0.00 0.01 0.02 0.01 0.00 0.02 -0.01 0.02 -0.36 -0.09 -0.02 -0.11 -0.14 0.03 -0.03 0.01 -0.00 0.47 -0.16 0.06 -0.00 0.00 0.00 0.04 -0.06 -0.01 -0.01 0.03 -0.04 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.02 0.00 -0.05 0.00 0.01 0.75 0.04 -0.04 -0.04 -0.05 -0.00 0.00 -0.00 0.03 -0.03 0.03 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.03 -0.05 -0.05 0.05 -0.01 -0.00 0.03 -0.04 0.35 0.46 0.80 0.00 -0.00 -0.01 -0.05 0.02 0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.05 0.07 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 -0.53 0.82 0.01 0.02 0.03 0.01 -0.00 -0.01 -0.10 0.03 0.15 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.04 0.02 0.06 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.03 -0.07 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.00 -0.01 0.09 -0.14 -0.04 -0.05 -0.09 0.04 -0.01 -0.05 -0.52 0.17 0.80 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.02 -0.06 0.01 -0.01 0.01 -0.13 0.17 -0.16 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 -0.07 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.03 0.01 0.05 -0.03 -0.02 -0.04 -0.02 0.07 -0.02 0.55 0.28 0.72 0.03 -0.04 0.04 -0.46 0.62 -0.57 -0.06 -0.04 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.02 0.03 0.04 -0.00 0.00 0.00 0.02 -0.00 -0.02 0.01 0.01 0.01 0.00 -0.03 0.01 -0.15 -0.08 -0.20 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 90.05282 876.09786 880.16572 1720.61744 0.96422 -0.26498 0.00789 0.26499 0.96425 -1.5E-4 -0.00757 0.00224 0.99997 asymmetric 1 0.09886 0.09841 0.05034 2.05998 2.05046 1.04889 325037.2 37.57 67.68 102.10 108.48 265.66 271.14 291.49 338.03 354.53 359.27 395.94 444.79 450.81 453.50 617.79 642.11 680.97 702.03 802.28 1075.05 1202.14 1288.63 1323.78 1477.98 2361.62 2376.73 2398.29 2424.71 2444.33 4747.48 4878.38 4893.12 4962.60 4978.43 5588.08 5589.91 5593.26 5595.50 5599.77 0.123800 0.136333 0.137277 0.085363 -382.243047 -382.230514 -382.229570 -382.281484 85.550 40.752 109.262 0.000 0.000 0.000 0.889 2.981 39.406 0.889 2.981 28.675 83.773 34.791 41.182 1 0.593 1.985 6.105 2 0.595 1.979 4.938 3 0.598 1.968 4.126 4 0.599 1.965 4.007 5 0.631 1.861 2.281 6 0.633 1.856 2.243 7 0.639 1.836 2.109 8 0.655 1.787 1.841 9 0.661 1.769 1.756 10 0.663 1.763 1.733 11 0.677 1.719 1.563 12 0.698 1.656 1.367 13 0.701 1.648 1.345 14 0.703 1.645 1.335 15 0.791 1.406 0.861 16 0.806 1.369 0.807 17 0.830 1.309 0.728 18 0.844 1.277 0.689 19 0.913 1.123 0.529 0.543944e-39 -39.264446 -90.409728 0.478194e+18 17.679604 40.708792 0.392742e-52 -52.405892 -120.669026 1 0.793161e+01 0.899361 2.070855 2 0.439586e+01 0.643044 1.480664 3 0.290588e+01 0.463278 1.066737 4 0.273333e+01 0.436692 1.005521 5 0.108601e+01 0.035834 0.082511 6 0.106261e+01 0.026372 0.060724 7 0.983237e+00 -0.007342 -0.016905 8 0.836492e+00 -0.077538 -0.178538 9 0.793385e+00 -0.100516 -0.231446 10 0.781705e+00 -0.106957 -0.246277 11 0.700399e+00 -0.154655 -0.356105 12 0.611965e+00 -0.213273 -0.491079 13 0.602329e+00 -0.220166 -0.506951 14 0.598091e+00 -0.223233 -0.514012 15 0.405976e+00 -0.391500 -0.901462 16 0.385409e+00 -0.414078 -0.953450 17 0.355386e+00 -0.449300 -1.034550 18 0.340423e+00 -0.467981 -1.077565 19 0.279378e+00 -0.553808 -1.275190 0.345269e+05 4.538158 10.449494 1 0.844735e+01 0.926720 2.133853 2 0.492421e+01 0.692336 1.594163 3 0.344858e+01 0.537641 1.237964 4 0.327869e+01 0.515700 1.187443 5 0.169558e+01 0.229319 0.528027 6 0.167436e+01 0.223850 0.515433 7 0.160307e+01 0.204951 0.471918 8 0.147454e+01 0.168655 0.388343 9 0.143780e+01 0.157697 0.363111 10 0.142794e+01 0.154708 0.356229 11 0.136056e+01 0.133717 0.307894 12 0.129025e+01 0.110675 0.254839 13 0.128282e+01 0.108164 0.249058 14 0.127956e+01 0.107060 0.246516 15 0.114406e+01 0.058450 0.134585 16 0.113130e+01 0.053578 0.123368 17 0.111343e+01 0.046664 0.107447 18 0.110489e+01 0.043318 0.099743 19 0.107276e+01 0.030502 0.070233 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412331e+06 5.615246 12.929582 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2179 -0.1223 0.9461 0.9786 -29.6198 -29.7210 -30.0369 -0.7026 4.7600 -0.1157 0.1727 0.0716 -0.2443 -0.7026 4.7600 -0.1157 5.9714 -4.6189 0.3060 5.1408 -2.1248 26.3215 -4.4697 2.7067 -14.3707 -4.0224 -528.0577 -532.8181 -39.7576 -5.9031 7.2765 -9.3548 -13.3693 2.7825 -0.2388 -162.2582 -83.1125 -81.0493 12.0433 43.6550 2.3132 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668472 3.986E-9 4.184E-6 0.1238001 0.1363333 -382.2305139 -382.2295697 -382.2814837 2.2559362,-1.8942448,-0.3616913,-0.6764865,1.6203684,-2.3114988 C01 [X(H10O5)] 0.2669699 -0.2740022 0.043292 -0.6347209 -0.1339659 -0.0713956 -0.1680031 -0.7035205 0.0558911 -0.1131618 0.0494519 -0.9613278 0.1969927 0.0202703 0.0242954 0.0415272 0.3378328 -0.0008713 0.0803674 0.0035256 0.2574227 0.3639927 0.0511305 0.2993853 0.0605636 0.3098579 0.0760707 0.2887913 0.083967 0.8350129 0.3572029 -0.0207828 -0.1805389 -0.0353722 0.2226532 0.0784084 -0.1721812 0.0609437 0.9291901 -0.8145911 -0.1476558 -0.0791755 -0.1847088 -0.571357 0.0435215 -0.1038976 0.0283758 -0.9192253 0.7322241 0.1953703 0.3054593 0.1885177 0.3268538 0.0577263 0.2928488 0.0716401 0.4469774 -0.7600186 -0.2517932 0.051017 -0.2339602 -0.7029695 -0.0806138 0.0037202 -0.0789922 -0.8410817 0.6408521 0.347678 -0.0960166 0.3703401 0.5777189 -0.0248557 -0.0931762 -0.0332745 0.2863056 0.2766294 0.0379596 0.0008856 0.0785944 0.2704132 -0.0637009 0.0395096 -0.0612911 0.25423 0.2562673 0.0514982 -0.0921655 0.0101922 0.2621994 0.0308473 -0.055239 0.0435974 0.2809912 -0.8442775 -0.1252094 0.0828283 -0.1110542 -0.528248 -0.015831 0.0661976 -0.0599722 -0.9364046 0.313782 -0.0244606 0.0274174 -0.018221 0.1737411 -0.0122465 0.0375181 0.0439066 0.3110097 -0.7662856 -0.2280249 0.0956993 -0.2265009 -0.6637543 -0.025068 0.0442583 -0.0145179 -0.8439932 0.483454 0.1798933 -0.2935098 0.204993 0.4029368 -0.1641279 -0.2904056 -0.1759989 0.5886667 0.1984964 0.0480924 -0.0741856 0.0230921 0.2856422 0.0448497 -0.0251499 0.0386388 0.3122263 44.7087696|4.1112118|39.565432|0.3960328|-0.3628446|46.9784232 -0.000001761 0.000000878 -0.000013511 -0.000003015 -0.000002952 0.000009421 0.000000145 0.000004914 0.000000847 0.000002568 -0.000004284 0.000002601 -0.000007517 0.000004568 -0.000010576 0.000004488 0.000002845 0.000000756 -0.000001495 0.000006017 0.000003440 0.000000676 -0.000002184 -0.000000812 0.000000202 -0.000004839 0.000006549 0.000001190 -0.000002587 -0.000001235 0.000004370 0.000001362 -0.000000139 -0.000001757 0.000002654 -0.000000382 0.000001107 -0.000001038 -0.000000821 0.000002647 -0.000005654 0.000003303 -0.000001846 0.000000300 0.000000559 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9146,1.1852,.5263;2.8697,1.0813,.516;1.6111,1.0408,-.4014;-1.4614,-.9422,-.8461;-1.8906,-.9266,.8181;-1.1576,-.59,1.3859;1.0083,.7073,-1.9788;.2413,.0872,-1.9548;-2.6798,-.4511,1.0925;.7323,1.4458,-2.5291;-1.1392,-.9234,-1.7786;-1.1173,-1.8377,-2.0741;.1676,.0532,2.2751;.8457,.4766,1.6989;.6461,-.5144,2.8852; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9146,1.1852,.5263;2.8697,1.0813,.516;1.6111,1.0408,-.4014;-1.4614,-.9422,-.8461;-1.8906,-.9266,.8181;-1.1576,-.59,1.3859;1.0083,.7073,-1.9788;.2413,.0872,-1.9548;-2.6798,-.4511,1.0925;.7323,1.4458,-2.5291;-1.1392,-.9234,-1.7786;-1.1173,-1.8377,-2.0741;.1676,.0532,2.2751;.8457,.4766,1.6989;.6461,-.5144,2.8852; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #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 5H2O-solo/ CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8943765201 15 15 15 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) -0.0094951170 0.000000 0.960789 0.000000 0.986646 1.557925 0.000000 4.219814 4.970746 3.683836 0.000000 4.361742 5.175289 4.197636 1.718706 0.000000 3.650890 4.446262 3.676948 2.279948 0.986425 0.000000 2.706462 3.135032 1.721267 3.178578 4.346933 4.206574 0.000000 3.187660 3.741843 2.280098 2.277733 3.641652 3.684525 0.986618 0.000000 4.909802 5.785917 4.782164 2.341717 0.961313 1.556376 4.937219 4.255350 0.000000 3.286464 3.738133 2.337414 3.653412 4.869465 4.800376 0.961395 1.554537 5.325060 0.000000 4.368565 5.035383 3.649540 0.986757 2.703195 3.182046 2.703911 1.719933 3.292321 3.111097 0.000000 5.009222 5.578976 4.304417 1.558326 3.129356 3.678305 3.317294 2.359099 3.793594 3.795970 0.961144 0.000000 2.718780 3.384176 3.197261 3.658724 2.705402 1.720628 4.385169 4.230626 3.124125 5.033694 4.369622 4.913430 0.000000 1.737745 2.421036 2.305528 3.716614 3.198854 2.291096 3.688512 3.723792 3.695597 4.339166 4.241835 4.842036 0.985425 0.000000 3.172136 3.619916 3.761866 4.306699 3.298214 2.346734 5.028148 4.894038 3.778802 5.758872 5.010578 5.427316 0.960978 1.558597 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7561,-1.4788,-.0368;2.1959,-2.1081,.5409;.8089,-1.7525,-.0732;-1.6976,.9439,.0568;-.5614,2.214,-.1665;.3687,1.898,-.0776;-.8721,-2.1214,-.1041;-1.4266,-1.3176,.0366;-.5909,2.7299,-.9771;-1.2314,-2.5557,-.883;-2.2849,.1639,.2001;-2.7913,.351,.9953;1.9498,1.2316,.0525;1.9529,.2464,.0322;2.5112,1.4896,.7885; 2.0599767 2.0504561 1.0488916 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= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366847161794 -382.366847162 1 3.811495504875e+02 -1.312575476360e+03 3.451741973073e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. PT35.400S Fri Apr 21 22:43:58 2023 -19.12473 -19.12353 -19.12322 -19.12297 -19.12242 -1.02563 -1.01663 -1.01581 -1.00094 -0.99996 -0.54497 -0.54000 -0.53801 -0.53414 -0.53261 -0.43302 -0.43029 -0.38867 -0.38671 -0.35902 -0.32627 -0.32202 -0.32099 -0.32025 -0.31512 0.00576 0.03653 0.03849 0.06570 0.06738 0.11452 0.12283 0.12706 0.12925 0.14401 0.14967 0.16048 0.17322 0.18709 0.20380 0.20591 0.21200 0.22816 0.23623 0.24393 0.24952 0.27617 0.28234 0.29026 0.29518 0.29894 0.30927 0.33121 0.34980 0.37108 0.48627 0.48942 0.49532 0.50911 0.51202 0.56618 0.59182 0.59496 0.62652 0.63239 0.89004 0.93772 0.94682 0.95733 0.97107 0.98633 1.02610 1.02944 1.03234 1.03752 1.07331 1.07702 1.07752 1.08364 1.11738 1.23757 1.25973 1.26921 1.28785 1.29388 1.29710 1.30119 1.32597 1.35634 1.35967 1.36706 1.39362 1.41438 1.42569 1.45409 1.54177 1.58421 1.59837 1.61284 1.61930 1.70232 1.74859 1.76189 1.77825 1.80649 2.01742 2.02391 2.02688 2.02766 2.03297 2.30681 2.30903 2.31526 2.31653 2.32656 2.46081 2.49026 2.49368 2.50133 2.50746 2.67775 2.68341 2.70004 2.73364 2.73804 3.10280 3.10881 3.11240 3.11661 3.12223 3.13675 3.14022 3.17815 3.18464 3.20338 3.29681 3.30655 3.31245 3.31413 3.32164 3.65139 3.68832 3.70623 3.72543 3.74767 3.88263 3.88857 3.89483 3.90737 3.91150 4.95042 4.97097 4.97537 4.97767 4.98758 5.37706 5.38171 5.38810 5.39316 5.40490 5.65037 5.65645 5.65973 5.67030 5.67572 49.85580 49.85918 49.90846 49.91063 49.92344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.704575 0.270478 0.430556 0.431733 -0.699933 0.432311 -0.694084 0.428858 0.268273 0.266214 -0.701385 0.268876 -0.700796 0.436310 0.267163 -0.00000 0.2179 -0.1223 0.9461 0.9786 -29.6198 -29.7210 -30.0369 -0.7026 4.7600 -0.1156 0.1727 0.0716 -0.2443 -0.7026 4.7600 -0.1156 5.9714 -4.6189 0.3060 5.1408 -2.1248 26.3215 -4.4697 2.7067 -14.3707 -4.0224 -528.0575 -532.8180 -39.7575 -5.9030 7.2765 -9.3547 -13.3692 2.7825 -0.2388 -162.2582 -83.1125 -81.0492 12.0433 43.6550 2.3132 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-solo/ CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668472 RMSD=6.315e-09 Dipole=0.2669697,-0.2740022,0.0432915 Quadrupole=2.2559356,-1.8942453,-0.3616903,-0.6764856,1.6203751,-2.3115019 PG=C01 [X(H10O5)] 0 1.9145861523 1.1852347541 0.5262632819 0 2.8696813128 1.0812985553 0.5159779481 0 1.6111323286 1.040783232 -0.40137854 0 -1.4614306802 -0.942204717 -0.8460866375 0 -1.8906362311 -0.9266160167 0.8180916499 0 -1.1576100721 -0.5900413284 1.3859164566 0 1.0082637034 0.7073462133 -1.9787590287 0 0.2412553278 0.0872349636 -1.9547720398 0 -2.6797513189 -0.4510994481 1.0925083282 0 0.732311561 1.4457655826 -2.5290924062 0 -1.1392204471 -0.9234113021 -1.7785653453 0 -1.1172757958 -1.8377348748 -2.0740783877 0 0.1675872496 0.0532383845 2.2750757896 0 0.8457287435 0.476622836 1.6989402388 0 0.6461219801 -0.5143677692 2.8852452575 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] 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 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9146,1.1852,.5263;2.8697,1.0813,.516;1.6111,1.0408,-.4014;-1.4614,-.9422,-.8461;-1.8906,-.9266,.8181;-1.1576,-.59,1.3859;1.0083,.7073,-1.9788;.2413,.0872,-1.9548;-2.6798,-.4511,1.0925;.7323,1.4458,-2.5291;-1.1392,-.9234,-1.7786;-1.1173,-1.8377,-2.0741;.1676,.0532,2.2751;.8457,.4766,1.6989;.6461,-.5144,2.8852; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #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 5H2O-solo/ CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8943765201 15 15 15 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) -0.0094951170 0.000000 0.960789 0.000000 0.986646 1.557925 0.000000 4.219814 4.970746 3.683836 0.000000 4.361742 5.175289 4.197636 1.718706 0.000000 3.650890 4.446262 3.676948 2.279948 0.986425 0.000000 2.706462 3.135032 1.721267 3.178578 4.346933 4.206574 0.000000 3.187660 3.741843 2.280098 2.277733 3.641652 3.684525 0.986618 0.000000 4.909802 5.785917 4.782164 2.341717 0.961313 1.556376 4.937219 4.255350 0.000000 3.286464 3.738133 2.337414 3.653412 4.869465 4.800376 0.961395 1.554537 5.325060 0.000000 4.368565 5.035383 3.649540 0.986757 2.703195 3.182046 2.703911 1.719933 3.292321 3.111097 0.000000 5.009222 5.578976 4.304417 1.558326 3.129356 3.678305 3.317294 2.359099 3.793594 3.795970 0.961144 0.000000 2.718780 3.384176 3.197261 3.658724 2.705402 1.720628 4.385169 4.230626 3.124125 5.033694 4.369622 4.913430 0.000000 1.737745 2.421036 2.305528 3.716614 3.198854 2.291096 3.688512 3.723792 3.695597 4.339166 4.241835 4.842036 0.985425 0.000000 3.172136 3.619916 3.761866 4.306699 3.298214 2.346734 5.028148 4.894038 3.778802 5.758872 5.010578 5.427316 0.960978 1.558597 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7561,-1.4788,-.0368;2.1959,-2.1081,.5409;.8089,-1.7525,-.0732;-1.6976,.9439,.0568;-.5614,2.214,-.1665;.3687,1.898,-.0776;-.8721,-2.1214,-.1041;-1.4266,-1.3176,.0366;-.5909,2.7299,-.9771;-1.2314,-2.5557,-.883;-2.2849,.1639,.2001;-2.7913,.351,.9953;1.9498,1.2316,.0525;1.9529,.2464,.0322;2.5112,1.4896,.7885; 2.0599767 2.0504561 1.0488916 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= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366847161794 -382.366847162 1 3.811495504875e+02 -1.312575476360e+03 3.451741973073e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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 7.7125 160.76 0.0282 0.000 25 26 0.66337 25 27 -0.19115 -382.083419592 2 Singlet-A 7.8939 157.06 0.0338 0.000 23 26 0.18338 23 28 0.11345 24 26 0.61944 24 27 0.11714 24 28 0.12287 3 Singlet-A 7.9074 156.80 0.0681 0.000 22 28 -0.11311 23 26 0.63003 23 27 0.11570 24 26 -0.18641 24 28 0.10100 4 Singlet-A 7.9191 156.56 0.0436 0.000 22 26 0.64669 22 27 0.14350 23 28 -0.12515 5 Singlet-A 8.0125 154.74 0.1103 0.000 21 26 0.63116 21 27 -0.17002 25 28 -0.17596 25 30 -0.10756 6 Singlet-A 8.6423 143.46 0.0019 0.000 21 30 0.13611 25 26 0.22719 25 27 0.61249 25 28 -0.13888 7 Singlet-A 8.6866 142.73 0.0040 0.000 20 26 0.25780 21 26 0.19622 21 27 0.18018 22 27 -0.10191 23 27 0.11325 23 28 0.12546 25 27 0.10869 25 28 0.46823 25 30 0.17278 8 Singlet-A 8.7560 141.60 0.0049 0.000 22 26 -0.13751 22 27 0.27206 22 29 -0.15097 23 27 -0.19222 23 29 0.11398 24 26 -0.20530 24 27 0.46158 24 29 -0.12604 25 28 0.12787 9 Singlet-A 8.7644 141.46 0.0050 0.000 21 26 -0.16903 22 26 0.11317 22 27 -0.16035 23 27 0.22199 23 28 0.27758 24 26 -0.12611 24 27 0.19012 24 28 0.32546 24 29 0.12062 24 30 -0.14416 25 28 -0.22660 25 30 -0.11654 10 Singlet-A 8.7938 140.99 0.0042 0.000 22 26 0.12567 22 28 0.34327 22 29 -0.15708 23 26 0.21376 23 27 -0.19436 23 28 0.34778 23 29 -0.18727 24 28 -0.24483 25 28 -0.10034 11 Singlet-A 8.9149 139.08 0.0045 0.000 20 26 0.28151 21 28 -0.10184 22 27 0.19504 22 28 0.16868 23 27 0.42825 23 28 -0.17805 24 27 0.20300 24 28 -0.21789 25 28 -0.10698 12 Singlet-A 8.9336 138.78 0.0230 0.000 20 26 0.18215 21 27 0.28251 22 27 0.38783 23 27 -0.10121 24 27 -0.27580 24 28 0.24416 25 28 -0.21777 13 Singlet-A 8.9542 138.47 0.0051 0.000 20 26 0.13555 21 27 0.34139 22 27 -0.33876 23 27 -0.23219 23 28 -0.27230 24 27 0.21967 25 28 -0.19582 14 Singlet-A 8.9752 138.14 0.0038 0.000 20 26 0.13789 21 27 -0.30056 22 28 0.36726 23 27 -0.16788 23 28 -0.23277 24 28 0.34336 15 Singlet-A 9.0269 137.35 0.0133 0.000 20 26 0.38953 21 27 -0.19435 21 28 -0.30657 22 28 -0.34362 23 27 -0.18020 24 28 -0.10745 16 Singlet-A 9.0738 136.64 0.0078 0.000 20 26 0.30377 21 27 -0.11596 21 28 0.56229 21 30 0.11099 25 27 -0.12692 17 Singlet-A 9.4631 131.02 0.0155 0.000 20 27 -0.12750 21 27 -0.24521 24 29 -0.13987 25 28 -0.15547 25 29 0.16568 25 30 0.53969 18 Singlet-A 9.4966 130.56 0.0017 0.000 22 27 0.17832 22 29 0.23096 22 30 -0.11867 23 27 -0.10662 23 29 -0.29912 24 27 0.14124 24 29 0.40672 24 30 -0.18020 25 29 0.10388 25 30 0.17144 19 Singlet-A 9.5214 130.22 0.0153 0.000 19 26 -0.13415 20 28 0.12802 22 28 0.19737 22 29 0.34677 22 30 0.10501 23 28 0.12088 23 29 0.41891 24 28 -0.14908 24 30 -0.21429 20 Singlet-A 9.5462 129.88 0.0018 0.000 22 29 0.39219 22 30 -0.17590 23 28 0.20225 23 30 0.31411 24 27 0.13429 24 28 0.10047 24 29 -0.15191 24 30 0.28044 25 29 -0.13183 PT1657.400S Fri Apr 21 22:51:00 2023 -19.12473 -19.12353 -19.12322 -19.12297 -19.12242 -1.02563 -1.01663 -1.01581 -1.00094 -0.99996 -0.54497 -0.54000 -0.53801 -0.53414 -0.53261 -0.43302 -0.43029 -0.38867 -0.38671 -0.35902 -0.32627 -0.32202 -0.32099 -0.32025 -0.31512 0.00576 0.03653 0.03849 0.06570 0.06738 0.11452 0.12283 0.12706 0.12925 0.14401 0.14967 0.16048 0.17322 0.18709 0.20380 0.20591 0.21200 0.22816 0.23623 0.24393 0.24952 0.27617 0.28234 0.29026 0.29518 0.29894 0.30927 0.33121 0.34980 0.37108 0.48627 0.48942 0.49532 0.50911 0.51202 0.56618 0.59182 0.59496 0.62652 0.63239 0.89004 0.93772 0.94682 0.95733 0.97107 0.98633 1.02610 1.02944 1.03234 1.03752 1.07331 1.07702 1.07752 1.08364 1.11738 1.23757 1.25973 1.26921 1.28785 1.29388 1.29710 1.30119 1.32597 1.35634 1.35967 1.36706 1.39362 1.41438 1.42569 1.45409 1.54177 1.58421 1.59837 1.61284 1.61930 1.70232 1.74859 1.76189 1.77825 1.80649 2.01742 2.02391 2.02688 2.02766 2.03297 2.30681 2.30903 2.31526 2.31653 2.32656 2.46081 2.49026 2.49368 2.50133 2.50746 2.67775 2.68341 2.70004 2.73364 2.73804 3.10280 3.10881 3.11240 3.11661 3.12223 3.13675 3.14022 3.17815 3.18464 3.20338 3.29681 3.30655 3.31245 3.31413 3.32164 3.65139 3.68832 3.70623 3.72543 3.74767 3.88263 3.88857 3.89483 3.90737 3.91150 4.95042 4.97097 4.97537 4.97767 4.98758 5.37706 5.38171 5.38810 5.39316 5.40490 5.65037 5.65645 5.65973 5.67030 5.67572 49.85580 49.85918 49.90846 49.91063 49.92344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.704575 0.270478 0.430556 0.431733 -0.699933 0.432311 -0.694084 0.428858 0.268273 0.266214 -0.701385 0.268876 -0.700796 0.436310 0.267163 -0.00000 0.2179 -0.1223 0.9461 0.9786 -29.6198 -29.7210 -30.0369 -0.7026 4.7600 -0.1156 0.1727 0.0716 -0.2443 -0.7026 4.7600 -0.1156 5.9714 -4.6189 0.3060 5.1408 -2.1248 26.3215 -4.4697 2.7067 -14.3707 -4.0224 -528.0575 -532.8180 -39.7575 -5.9030 7.2765 -9.3547 -13.3692 2.7825 -0.2388 -162.2582 -83.1125 -81.0492 12.0433 43.6550 2.3132 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668472 RMSD=6.315e-09 PG=C01 [X(H10O5)] 0 1.9145861523 1.1852347541 0.5262632819 0 2.8696813128 1.0812985553 0.5159779481 0 1.6111323286 1.040783232 -0.40137854 0 -1.4614306802 -0.942204717 -0.8460866375 0 -1.8906362311 -0.9266160167 0.8180916499 0 -1.1576100721 -0.5900413284 1.3859164566 0 1.0082637034 0.7073462133 -1.9787590287 0 0.2412553278 0.0872349636 -1.9547720398 0 -2.6797513189 -0.4510994481 1.0925083282 0 0.732311561 1.4457655826 -2.5290924062 0 -1.1392204471 -0.9234113021 -1.7785653453 0 -1.1172757958 -1.8377348748 -2.0740783877 0 0.1675872496 0.0532383845 2.2750757896 0 0.8457287435 0.476622836 1.6989402388 0 0.6461219801 -0.5143677692 2.8852452575 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.9146,1.1852,.5263;2.8697,1.0813,.516;1.6111,1.0408,-.4014;-1.4614,-.9422,-.8461;-1.8906,-.9266,.8181;-1.1576,-.59,1.3859;1.0083,.7073,-1.9788;.2413,.0872,-1.9548;-2.6798,-.4511,1.0925;.7323,1.4458,-2.5291;-1.1392,-.9234,-1.7786;-1.1173,-1.8377,-2.0741;.1676,.0532,2.2751;.8457,.4766,1.6989;.6461,-.5144,2.8852; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #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 5H2O-solo/ CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.8943765201 15 15 15 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) -0.0094951170 0.000000 0.960789 0.000000 0.986646 1.557925 0.000000 4.219814 4.970746 3.683836 0.000000 4.361742 5.175289 4.197636 1.718706 0.000000 3.650890 4.446262 3.676948 2.279948 0.986425 0.000000 2.706462 3.135032 1.721267 3.178578 4.346933 4.206574 0.000000 3.187660 3.741843 2.280098 2.277733 3.641652 3.684525 0.986618 0.000000 4.909802 5.785917 4.782164 2.341717 0.961313 1.556376 4.937219 4.255350 0.000000 3.286464 3.738133 2.337414 3.653412 4.869465 4.800376 0.961395 1.554537 5.325060 0.000000 4.368565 5.035383 3.649540 0.986757 2.703195 3.182046 2.703911 1.719933 3.292321 3.111097 0.000000 5.009222 5.578976 4.304417 1.558326 3.129356 3.678305 3.317294 2.359099 3.793594 3.795970 0.961144 0.000000 2.718780 3.384176 3.197261 3.658724 2.705402 1.720628 4.385169 4.230626 3.124125 5.033694 4.369622 4.913430 0.000000 1.737745 2.421036 2.305528 3.716614 3.198854 2.291096 3.688512 3.723792 3.695597 4.339166 4.241835 4.842036 0.985425 0.000000 3.172136 3.619916 3.761866 4.306699 3.298214 2.346734 5.028148 4.894038 3.778802 5.758872 5.010578 5.427316 0.960978 1.558597 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:1.7561,-1.4788,-.0368;2.1959,-2.1081,.5409;.8089,-1.7525,-.0732;-1.6976,.9439,.0568;-.5614,2.214,-.1665;.3687,1.898,-.0776;-.8721,-2.1214,-.1041;-1.4266,-1.3176,.0366;-.5909,2.7299,-.9771;-1.2314,-2.5557,-.883;-2.2849,.1639,.2001;-2.7913,.351,.9953;1.9498,1.2316,.0525;1.9529,.2464,.0322;2.5112,1.4896,.7885; 2.0599767 2.0504561 1.0488916 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= 285 RedAO= T EigKep= 6.06D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.370956916287 -382.382453746554 -0.011496830267 -382.382521405789 -0.000067659235 -382.382555548966 -0.000034143177 -382.382565661910 -0.000010112944 -382.382565720893 -0.000000058982 -382.382565722931 -0.000000002039 -382.382565723826 -0.000000000895 -382.382565723876 -0.000000000050 -382.382565724 9 3.811080592555e+02 -1.312608331798e+03 3.452328254160e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 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. PT371.900S Fri Apr 21 22:52:48 2023 -19.12413 -19.12296 -19.12258 -19.12235 -19.12171 -1.02392 -1.01489 -1.01403 -0.99909 -0.99810 -0.54309 -0.53813 -0.53614 -0.53240 -0.53080 -0.43273 -0.42995 -0.38862 -0.38665 -0.35939 -0.32617 -0.32186 -0.32106 -0.32034 -0.31524 0.00474 0.03537 0.03735 0.06432 0.06644 0.11421 0.12348 0.12677 0.12870 0.14261 0.14848 0.15938 0.17190 0.18591 0.20073 0.20376 0.20692 0.22551 0.23479 0.24216 0.24762 0.26884 0.27465 0.28802 0.29221 0.29558 0.30376 0.32410 0.34391 0.36318 0.46499 0.47209 0.47616 0.48979 0.49319 0.52532 0.55836 0.56112 0.57559 0.58710 0.58819 0.60644 0.61480 0.63694 0.66218 0.69580 0.69990 0.71493 0.76717 0.77969 0.79013 0.80240 0.81237 0.82019 0.83649 0.84840 0.85240 0.86788 0.86924 0.89064 0.91281 0.93204 0.94133 0.94483 0.95485 1.00169 1.01376 1.02855 1.03444 1.05372 1.07932 1.08684 1.10021 1.11666 1.12240 1.13242 1.13412 1.14612 1.14958 1.15912 1.18194 1.19137 1.19483 1.20486 1.25064 1.26637 1.28135 1.29566 1.30724 1.33227 1.36157 1.38436 1.44096 1.47879 1.48682 1.49632 1.52027 1.55885 1.56644 1.57934 1.59021 1.60517 1.65039 1.67727 1.70537 1.75741 1.80639 1.86806 1.88382 1.89392 2.16729 2.17546 2.18659 2.20782 2.21336 2.67858 2.69726 2.70329 2.72664 2.75083 2.76637 2.77239 2.83154 2.83893 2.87683 3.02823 3.11173 3.13198 3.14130 3.15211 3.16315 3.16450 3.20564 3.28502 3.29020 3.31379 3.32706 3.33035 3.33727 3.35458 3.38876 3.40924 3.41787 3.42298 3.43049 3.51511 3.51625 3.53377 3.53943 3.54934 3.75829 3.77082 3.79317 3.79843 3.82588 3.98114 3.99232 3.99658 4.01408 4.01762 4.12255 4.14736 4.18796 4.21220 4.25674 4.27617 4.28231 4.30547 4.31871 4.35125 4.63165 4.63962 4.64730 4.64958 4.65435 4.81237 4.82333 4.84413 4.84516 4.87816 5.08245 5.08841 5.10281 5.11078 5.11250 5.12206 5.14711 5.17524 5.19148 5.20075 5.25207 5.25694 5.26521 5.26854 5.27796 5.37956 5.38826 5.39052 5.41783 5.42868 5.46570 5.48150 5.48617 5.50192 5.50805 5.54548 5.57852 5.58264 5.58697 5.59169 5.59641 5.61953 5.62908 5.70344 5.70702 5.78183 5.78408 5.79877 5.85686 5.86838 6.92332 6.93112 6.97562 6.99130 7.00286 7.00369 7.00877 7.04745 7.06270 7.09052 14.36659 14.37197 14.37516 14.37969 14.38086 14.39231 14.40577 14.40957 14.41967 14.42404 14.43648 14.43855 14.44683 14.45359 14.46913 14.65408 14.65643 14.65774 14.66415 14.66990 15.06357 15.06553 15.06730 15.06930 15.07806 49.98993 49.99945 50.01269 50.01714 50.01858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.697249 0.225458 0.474366 0.480867 -0.712436 0.481466 -0.709850 0.478828 0.231096 0.231053 -0.710647 0.229831 -0.695642 0.466637 0.226223 -0.00000 0.2030 -0.1057 0.8677 0.8974 -29.3822 -29.4828 -29.9402 -0.6555 4.4778 -0.1190 0.2196 0.1189 -0.3385 -0.6555 4.4778 -0.1190 5.7073 -4.4283 0.2494 4.9228 -2.0227 25.1662 -4.3355 2.6577 -13.7497 -3.9345 -526.1949 -530.5710 -39.3389 -5.6243 6.5875 -9.1021 -13.2803 2.5608 -0.1982 -162.0321 -82.6576 -80.6706 11.8281 42.3467 2.3299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 21-Apr-2023 0 Single Point 5H2O-solo/ CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825657 RMSD=3.462e-09 Dipole=0.2436968,-0.2519536,0.0421783 Quadrupole=2.132946,-1.8375688,-0.2953772,-0.5880854,1.5222708,-2.1696435 PG=C01 [X(H10O5)] 0 1.9145861523 1.1852347541 0.5262632819 0 2.8696813128 1.0812985553 0.5159779481 0 1.6111323286 1.040783232 -0.40137854 0 -1.4614306802 -0.942204717 -0.8460866375 0 -1.8906362311 -0.9266160167 0.8180916499 0 -1.1576100721 -0.5900413284 1.3859164566 0 1.0082637034 0.7073462133 -1.9787590287 0 0.2412553278 0.0872349636 -1.9547720398 0 -2.6797513189 -0.4510994481 1.0925083282 0 0.732311561 1.4457655826 -2.5290924062 0 -1.1392204471 -0.9234113021 -1.7785653453 0 -1.1172757958 -1.8377348748 -2.0740783877 0 0.1675872496 0.0532383845 2.2750757896 0 0.8457287435 0.476622836 1.6989402388 0 0.6461219801 -0.5143677692 2.8852452575