Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF29 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:1.0072,-.1456,1.9419;.5872,.0401,2.7831;.4505,-.8435,1.5172;-1.1542,.0393,-1.5397;-.5436,-1.9656,.7849;-.0628,-2.7363,.4806;-.3649,1.4918,-1.7709;-.9815,2.2256,-1.7726;-.9744,-1.5801,-.0157;.2483,1.6688,-1.015;-1.5875,-.8378,-1.3967;-1.5069,-1.3049,-2.229;1.1931,1.9504,.3271;1.117,1.1941,.96;2.1267,2.0218,.1234; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070853/Gau-79824.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070853/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF29/ #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/ CONF29 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 7 7 9 10 11 13 13 2 3 14 5 7 11 6 9 8 10 11 13 12 14 15 0.9584 0.9886 1.6646 1.6684 1.6692 0.9887 0.9581 0.9875 0.9585 0.9893 1.6835 1.6652 0.9578 0.9891 0.9582 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 3 3 6 4 4 8 4 4 9 10 10 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 9 12 12 14 15 15 105.4936 113.0028 110.6033 112.4186 110.6847 105.9922 111.2349 110.058 105.2607 110.4994 105.6641 117.8546 110.0401 113.2098 105.5402 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 7 5 7 1 1 7 5 7 1 3 4 9 10 14 3 4 9 10 14 5 11 11 13 13 5 11 11 13 13 7 1 13 5 4 7 1 13 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.1086 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 178.6045 175.422 177.8818 177.6303 181.9825 181.7557 177.8117 183.2665 182.8983 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 3 3 6 6 8 8 10 10 4 4 8 8 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 5 13 13 13 13 11 11 11 11 11 11 11 11 13 13 13 13 6 9 6 9 10 15 10 15 4 12 4 12 9 12 9 12 14 15 14 15 -128.4866 113.123 109.9198 -8.4706 -114.6843 124.067 3.5084 -117.7403 7.4545 127.7861 -113.2228 7.1088 -120.8405 111.3923 -4.4147 -132.1819 1.1964 119.3403 119.8795 -121.9766 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 260 175 207.4008883228 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= 6.89D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 23 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00107 0.00260 0.00375 0.00524 0.01241 0.01274 0.01584 0.01843 0.01959 0.02005 0.02114 0.02621 0.02706 0.02930 0.03503 0.06166 0.06365 0.07715 0.07904 0.08466 0.08898 0.09227 0.09534 0.10825 0.11712 0.12888 0.15948 0.16137 0.46942 0.48174 0.48748 0.49681 0.50392 0.55855 0.55962 0.56003 0.56106 0.58645 -2.59758878e-06 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 1.81666 1.86404 3.25105 3.25447 3.25541 1.86462 1.81616 1.86209 1.81688 1.86451 3.28590 3.25307 1.81577 1.86455 1.81637 1.85202 2.08298 1.95371 2.07688 1.96563 1.85684 2.06604 1.94858 1.84772 1.96851 1.85521 2.18565 1.94958 2.10554 1.85460 3.07088 3.07661 3.02766 3.06449 3.05993 3.15108 3.16135 3.16423 3.19049 3.16576 -2.06255 2.04108 1.93847 -0.24109 -1.86015 2.11707 0.30383 -2.00214 0.08698 2.37324 -2.20223 0.08402 -2.02698 1.81366 0.11515 -2.32739 -0.25632 1.93396 1.98550 -2.10740 -0.00005 -0.00004 -0.00006 -0.00006 -0.00004 -0.00015 -0.00008 -0.00007 -0.00005 -0.00013 -0.00004 -0.00006 -0.00011 -0.00008 -0.00005 -0.00002 0.00000 0.00003 0.00002 0.00005 -0.00006 0.00000 0.00005 -0.00003 0.00004 -0.00002 -0.00001 0.00004 0.00000 -0.00004 -0.00003 -0.00003 -0.00007 -0.00003 -0.00005 0.00002 -0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00023 -0.00020 -0.00019 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00020 -0.00021 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00013 0.00009 0.00014 0.00002 0.00004 0.00010 0.00001 0.00007 0.00002 0.00002 0.00009 0.00005 0.00000 -0.00016 -0.00008 -0.00010 -0.00011 -0.00011 0.00006 -0.00001 0.00005 -0.00001 -0.00011 0.00044 0.00020 0.00040 0.00016 0.00002 -0.00014 0.00010 -0.00005 -0.00035 -0.00021 -0.00060 -0.00047 0.00023 0.00012 0.00034 0.00024 -0.00018 -0.00006 -0.00007 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00023 -0.00020 -0.00019 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00020 -0.00021 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00013 0.00009 0.00014 0.00002 0.00004 0.00010 0.00001 0.00007 0.00002 0.00002 0.00009 0.00005 0.00000 -0.00016 -0.00008 -0.00010 -0.00011 -0.00011 0.00006 -0.00001 0.00005 -0.00001 -0.00011 0.00044 0.00020 0.00040 0.00016 0.00002 -0.00014 0.00010 -0.00005 -0.00035 -0.00021 -0.00060 -0.00047 0.00023 0.00012 0.00034 0.00024 -0.00018 -0.00006 -0.00007 0.00005 1.81665 1.86404 3.25082 3.25427 3.25522 1.86462 1.81615 1.86210 1.81687 1.86451 3.28570 3.25286 1.81576 1.86456 1.81637 1.85203 2.08297 1.95385 2.07697 1.96577 1.85686 2.06608 1.94868 1.84773 1.96858 1.85523 2.18567 1.94967 2.10559 1.85460 3.07072 3.07653 3.02756 3.06438 3.05982 3.15114 3.16134 3.16428 3.19048 3.16564 -2.06211 2.04128 1.93887 -0.24092 -1.86013 2.11693 0.30394 -2.00219 0.08663 2.37303 -2.20284 0.08356 -2.02675 1.81378 0.11550 -2.32715 -0.25650 1.93390 1.98543 -2.10735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000045 0.000692 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.065270e-07 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 7 7 9 10 11 13 13 2 3 14 5 7 11 6 9 8 10 11 13 12 14 15 0.9613 0.9864 1.7204 1.7222 1.7227 0.9867 0.9611 0.9854 0.9615 0.9867 1.7388 1.7215 0.9609 0.9867 0.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 3 3 6 4 4 8 4 4 9 10 10 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 9 12 12 14 15 15 106.1131 119.3457 111.9395 118.9963 112.6221 106.3893 118.3753 111.6454 105.8667 112.7874 106.2956 125.2287 111.7026 120.6383 106.2607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 7 5 7 1 1 7 5 7 3 4 9 10 14 3 4 9 10 5 11 11 13 13 5 11 11 13 7 1 13 5 4 7 1 13 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 175.9483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.2766 173.4721 175.5823 175.3213 180.5437 181.1321 181.2969 182.8016 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 3 3 6 6 8 8 10 10 4 4 8 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 5 5 5 5 13 13 13 13 11 11 11 11 11 11 11 11 13 13 13 6 9 6 9 10 15 10 15 4 12 4 12 9 12 9 12 14 15 14 -118.1755 116.9452 111.0661 -13.8132 -106.5785 121.2991 17.4082 -114.7142 4.9837 135.9766 -126.1788 4.8142 -116.1374 103.915 6.5979 -133.3498 -14.686 110.808 113.7607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0099425612 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:1.0072,-.1456,1.9419;.5872,.0401,2.7831;.4505,-.8435,1.5172;-1.1542,.0393,-1.5397;-.5436,-1.9656,.7849;-.0628,-2.7363,.4806;-.3649,1.4918,-1.7709;-.9815,2.2256,-1.7726;-.9744,-1.5801,-.0157;.2483,1.6688,-1.015;-1.5875,-.8378,-1.3967;-1.5069,-1.3049,-2.229;1.1931,1.9504,.3271;1.117,1.1941,.96;2.1267,2.0218,.1234; 0.000000 0.958359 0.000000 0.988582 1.549811 0.000000 4.102130 4.660430 3.563610 0.000000 2.656300 3.048657 1.668426 3.129872 0.000000 3.161025 3.665041 2.218295 3.602360 0.958093 0.000000 4.283463 4.873663 4.114584 1.669211 4.303156 4.799722 0.000000 4.834749 5.290740 4.721519 2.205416 4.929308 5.526426 0.958468 0.000000 3.133099 3.591194 2.218687 2.231004 0.987451 1.553801 3.590054 4.191615 0.000000 3.551159 4.146417 3.572704 2.213072 4.132193 4.662441 0.989294 1.548070 3.612265 0.000000 4.284596 4.792815 3.555900 0.988704 2.668483 3.074631 2.657441 3.145300 1.683469 3.130339 0.000000 5.006079 5.596031 4.251869 1.551207 3.232332 3.387694 3.055402 3.598373 2.293064 3.660224 0.957785 0.000000 2.652429 3.169926 3.126295 3.556305 4.308210 4.854513 2.653110 3.035361 4.156886 1.665243 4.298551 4.941708 0.000000 1.664601 2.221744 2.215028 3.569379 3.573735 4.131538 3.121225 3.596503 3.608536 2.209145 4.122729 4.826913 0.989139 0.000000 3.042664 3.656647 3.600307 4.178630 4.844321 5.249886 3.174459 3.646573 4.754957 2.224618 4.927854 5.459291 0.958220 1.550628 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:-.9954,-2.0195,-.0623;-1.134,-2.5065,-.8759;-.0187,-1.8787,-.002;1.1124,1.4996,-.0862;1.6232,-1.5856,.0428;2.0193,-1.852,.8734;-.3873,2.219,.0537;-.589,2.7536,-.7158;1.8077,-.6199,-.0493;-1.094,1.5273,.0828;1.9919,1.051,-.1389;2.5394,1.4769,.5215;-2.2405,.3204,.0364;-1.8003,-.5628,-.0309;-2.7781,.2796,.8286; 2.1461981 2.1341069 1.0861154 -19.12576 -19.12473 -19.12439 -19.12411 -19.12388 -1.03198 -1.02119 -1.02053 -1.00257 -1.00156 -0.54621 -0.54149 -0.53951 -0.53816 -0.53715 -0.43823 -0.43446 -0.39281 -0.39015 -0.36302 -0.32792 -0.32409 -0.32312 -0.32238 -0.31752 0.00327 0.03554 0.03845 0.06661 0.06914 0.11096 0.12135 0.12926 0.13048 0.14362 0.15165 0.16473 0.17292 0.18525 0.20270 0.20535 0.20718 0.22489 0.23649 0.24713 0.25354 0.27801 0.28189 0.29977 0.30373 0.30739 0.32404 0.33808 0.36246 0.38286 0.47427 0.48556 0.48874 0.51432 0.51944 0.57650 0.57875 0.58333 0.63472 0.64037 0.87580 0.92875 0.93575 0.95627 0.96091 0.97821 1.02460 1.02718 1.02932 1.03378 1.08005 1.08759 1.09593 1.09759 1.11807 1.22541 1.24076 1.25649 1.27465 1.29181 1.30369 1.31044 1.32373 1.37074 1.37962 1.38862 1.39758 1.40340 1.43749 1.45996 1.56522 1.58984 1.60766 1.62310 1.62760 1.70058 1.76108 1.77057 1.78337 1.80661 2.01464 2.02192 2.02427 2.03064 2.04077 2.28451 2.31620 2.32012 2.33863 2.34457 2.50489 2.54249 2.54649 2.56938 2.58745 2.68628 2.69132 2.72586 2.75647 2.76397 3.09611 3.10129 3.11248 3.11689 3.12635 3.13716 3.14357 3.18598 3.19365 3.20814 3.30049 3.30572 3.31672 3.32416 3.33674 3.62316 3.66844 3.70756 3.73703 3.76428 3.88983 3.89707 3.90344 3.91632 3.92671 4.95836 4.97345 4.97948 4.98970 5.00007 5.35534 5.36163 5.40593 5.40707 5.43312 5.66754 5.67571 5.67756 5.68234 5.68567 49.86150 49.86425 49.91816 49.92045 49.93582 1-A. 0.1267 0.1999 1.1563 1.1803 -30.7525 -31.4658 -30.7807 0.9142 4.9252 -0.8288 0.2471 -0.4661 0.2190 0.9142 4.9252 -0.8288 3.9943 4.3662 1.1034 0.9905 3.8871 26.5337 -2.1405 -3.1548 -14.3241 -5.1888 -512.1595 -522.8755 -37.4284 14.2413 5.4046 3.1352 -16.1405 4.7825 -0.7002 -172.0219 -85.1219 -82.6824 8.9837 41.2447 -2.5746 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:.9398,-.087,2.0234;.5179,.0842,2.87;.4264,-.8176,1.6044;-1.1762,.0103,-1.6005;-.5061,-2.0128,.7871;-.0982,-2.8566,.574;-.489,1.5846,-1.7309;-1.0762,2.3446,-1.6862;-.9035,-1.6768,-.0496;.203,1.7377,-1.0446;-1.5239,-.9051,-1.4789;-1.5534,-1.3007,-2.3541;1.3218,1.9201,.251;1.2059,1.2182,.9347;2.2659,1.9749,.0789; 0.000000 0.961334 0.000000 0.986406 1.556763 0.000000 4.197579 4.781314 3.677632 0.000000 2.707001 3.128035 1.722191 3.200482 0.000000 3.293753 3.781490 2.343988 3.756248 0.961073 0.000000 4.351011 4.943102 4.211097 1.722690 4.391243 5.018938 0.000000 4.872234 5.330108 4.804755 2.338018 5.042833 5.754772 0.961450 0.000000 3.197286 3.694022 2.289632 2.307842 0.985376 1.558542 3.692679 4.345169 0.000000 3.644849 4.261139 3.687344 2.279267 4.233740 4.880329 0.986656 1.554536 3.724680 0.000000 4.359518 4.905193 3.649378 0.986712 2.719956 3.171004 2.707957 3.286924 1.738821 3.186689 0.000000 5.181805 5.787840 4.452183 1.558498 3.386887 3.620967 3.137873 3.736602 2.423694 3.745853 0.960862 0.000000 2.704791 3.297920 3.182550 3.648990 4.369975 4.993720 2.705499 3.111836 4.240289 1.721451 4.367147 5.042439 0.000000 1.720383 2.346257 2.280527 3.682463 3.659570 4.293564 3.180056 3.653230 3.714780 2.278840 4.217295 4.977375 0.986678 0.000000 3.129064 3.797472 3.675475 4.304362 4.907894 5.401570 3.319228 3.797616 4.836968 2.360873 5.008295 5.588827 0.961184 1.558370 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:.0142,-2.2841,-.1768;.1184,-2.7889,-.9883;.8348,-1.7449,-.0826;.3417,1.8995,-.0772;2.1985,-.7035,.0646;2.7859,-.8086,.818;-1.3797,1.8368,-.098;-1.8397,2.1672,-.875;1.952,.2501,.0352;-1.7122,.9184,.0421;1.3275,1.8708,-.0473;1.6015,2.5997,.5156;-2.1692,-.7335,.2026;-1.4053,-1.3396,.0522;-2.6075,-1.0453,.9992; 2.0583713 2.0484095 1.0484966 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= 9.22D-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 4.98349597e-02 7.86522201e-02 4.54926971e-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 0.001582727 0.001238982 -0.001001472 -0.000880985 0.000112710 0.003859097 -0.001100308 -0.001313863 0.000428282 0.000710053 0.001003477 -0.001301245 0.000088330 0.001146922 0.002557256 0.000987832 -0.003550248 -0.000895868 -0.000189205 -0.002055028 -0.000936197 -0.001855786 0.003443432 -0.000890825 -0.001037544 -0.000397252 -0.001405436 0.000547402 0.001229998 0.000712055 -0.001230164 -0.000477867 0.002484304 -0.000642797 -0.001703222 -0.003515414 -0.001769324 0.000917937 -0.001050615 0.000948191 -0.000755463 0.001068051 0.003841577 0.001159486 -0.000111975 0.003859097 0.001656246 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366844788424 -382.366845603663 -0.000000815238 -382.366845604408 -0.000000000746 -382.366845614936 -0.000000010528 -382.366845615183 -0.000000000247 -382.366845615196 -0.000000000013 -382.366845615201 -0.000000000005 -382.366845615 7 3.811473459579e+02 -1.312438221445e+03 3.451057626428e+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) PT4281.400S Fri Apr 21 22:35:34 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 -0.704642 0.265773 0.440683 0.431064 -0.703954 0.260433 -0.691867 0.262367 0.448528 0.430219 -0.704480 0.264937 -0.697768 0.434621 0.264086 -0.00000 -19.12477 -19.12360 -19.12332 -19.12308 -19.12253 -1.02561 -1.01665 -1.01581 -1.00099 -1.00005 -0.54498 -0.54007 -0.53807 -0.53415 -0.53264 -0.43295 -0.43020 -0.38862 -0.38685 -0.35918 -0.32623 -0.32211 -0.32103 -0.32030 -0.31522 0.00567 0.03654 0.03841 0.06562 0.06733 0.11448 0.12272 0.12701 0.12921 0.14393 0.14957 0.16033 0.17316 0.18724 0.20385 0.20560 0.21155 0.22783 0.23624 0.24399 0.24945 0.27643 0.28225 0.28966 0.29500 0.29867 0.30941 0.33054 0.34906 0.37105 0.48604 0.48921 0.49560 0.50881 0.51230 0.56640 0.59190 0.59476 0.62641 0.63225 0.89016 0.93803 0.94719 0.95758 0.97123 0.98635 1.02607 1.02925 1.03193 1.03748 1.07300 1.07660 1.07753 1.08333 1.11723 1.23871 1.25894 1.26896 1.28712 1.29385 1.29667 1.30073 1.32499 1.35610 1.35959 1.36669 1.39352 1.41435 1.42567 1.45388 1.54138 1.58379 1.59801 1.61343 1.61919 1.70285 1.74757 1.76103 1.77805 1.80513 2.01706 2.02394 2.02672 2.02762 2.03287 2.30645 2.30793 2.31517 2.31633 2.32735 2.45976 2.49090 2.49497 2.50086 2.50771 2.67762 2.68325 2.69994 2.73372 2.73761 3.10219 3.10835 3.11233 3.11594 3.12190 3.13630 3.13954 3.17855 3.18358 3.20306 3.29657 3.30583 3.31279 3.31375 3.32193 3.65115 3.68824 3.70612 3.72575 3.74710 3.88240 3.88823 3.89461 3.90680 3.91129 4.95081 4.97087 4.97526 4.97780 4.98777 5.37770 5.38201 5.38812 5.39235 5.40382 5.65029 5.65592 5.65922 5.67017 5.67539 49.85556 49.85912 49.90819 49.91032 49.92316 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 -0.700492 0.268711 0.432032 0.430291 -0.700098 0.266809 -0.693169 0.266113 0.436468 0.428207 -0.705170 0.270875 -0.700769 0.431351 0.268838 -0.00000 6.38381145e-02 7.67696315e-02 3.72274109e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1623 0.1951 0.9462 0.9797 -30.1881 -29.2933 -29.9762 0.7337 4.5888 1.2207 -0.3689 0.5259 -0.1570 0.7337 4.5888 1.2207 3.9681 8.8227 0.3900 4.4655 1.4957 21.7286 -3.4539 -4.1708 -9.9977 13.3366 -533.5612 -517.7140 -39.8810 -1.4747 23.0542 18.5406 40.1714 2.7560 0.9199 -168.4256 -81.3782 -82.5468 -27.0299 25.7686 -2.7948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668456 1.486E-9 5.746E-5 -2.5735767,2.0295221,0.5440546,-1.5068276,0.9435888,2.0497446 C01 [X(H10O5)] 0.2264105 -0.1966605 -0.2421153 -0.000035131 0.000045236 -0.000059663 0.000008784 -0.000019023 -0.000042830 -0.000009578 -0.000038580 0.000038986 -0.000046720 -0.000106477 -0.000059142 0.000057653 0.000098840 0.000016376 -0.000063189 0.000065135 -0.000026003 0.000028059 -0.000046893 0.000113440 0.000050603 -0.000027567 0.000014297 0.000005380 -0.000126130 -0.000021167 -0.000044379 0.000052166 -0.000068727 0.000065724 0.000109091 -0.000018163 0.000019115 0.000050264 0.000093541 -0.000086327 -0.000045659 -0.000017707 0.000098546 0.000012641 0.000004389 -0.000048539 -0.000023042 0.000032373 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:.9398,-.087,2.0234;.5179,.0842,2.87;.4264,-.8176,1.6044;-1.1762,.0103,-1.6005;-.5061,-2.0128,.7871;-.0982,-2.8566,.574;-.489,1.5846,-1.7309;-1.0762,2.3446,-1.6862;-.9035,-1.6768,-.0496;.203,1.7377,-1.0446;-1.5239,-.905,-1.4789;-1.5534,-1.3007,-2.3541;1.3218,1.9201,.251;1.2059,1.2182,.9347;2.2659,1.9749,.0789; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF29 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:.9398,-.087,2.0234;.5179,.0842,2.87;.4264,-.8176,1.6044;-1.1762,.0103,-1.6005;-.5061,-2.0128,.7871;-.0982,-2.8566,.574;-.489,1.5846,-1.7309;-1.0762,2.3446,-1.6862;-.9035,-1.6768,-.0496;.203,1.7377,-1.0446;-1.5239,-.9051,-1.4789;-1.5534,-1.3007,-2.3541;1.3218,1.9201,.251;1.2059,1.2182,.9347;2.2659,1.9749,.0789; Optimization 5H2O-solo/ CONF29 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/CONF29/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 7 7 9 10 11 13 13 2 3 14 5 7 11 6 9 8 10 11 13 12 14 15 0.9613 0.9864 1.7204 1.7222 1.7227 0.9867 0.9611 0.9854 0.9615 0.9867 1.7388 1.7215 0.9609 0.9867 0.9612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 4 4 8 4 4 9 10 10 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 9 12 12 14 15 15 106.1131 119.3457 111.9395 118.9963 112.6221 106.3893 118.3753 111.6454 105.8667 112.7874 106.2956 125.2287 111.7026 120.6383 106.2607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 7 1 1 7 5 7 1 3 4 9 10 14 3 4 9 10 14 5 11 11 13 13 5 11 11 13 13 7 1 13 5 4 7 1 13 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.9483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.2766 173.4721 175.5823 175.3213 180.5437 181.1321 181.2969 182.8016 181.3845 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 3 3 6 6 8 8 10 10 4 4 8 8 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 5 5 5 5 13 13 13 13 11 11 11 11 11 11 11 11 13 13 13 13 6 9 6 9 10 15 10 15 4 12 4 12 9 12 9 12 14 15 14 15 -118.1755 116.9452 111.0661 -13.8132 -106.5785 121.2991 17.4082 -114.7142 4.9837 135.9766 -126.1788 4.8142 -116.1374 103.915 6.5979 -133.3498 -14.686 110.808 113.7607 -120.7453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00165 0.00255 0.00325 0.00417 0.00774 0.00838 0.01022 0.01202 0.01455 0.01582 0.01680 0.01756 0.02016 0.02099 0.02209 0.02358 0.02368 0.02387 0.02524 0.02642 0.02692 0.06909 0.07182 0.07219 0.07349 0.07855 0.43978 0.44118 0.45150 0.45818 0.46160 0.54187 0.54240 0.54286 0.54306 0.54393 Angle between quadratic step and forces= 85.02 degrees. 1 2 3 0.01425946 0.00014016 0.00000001 0.00012265 0.00001816 0.00001816 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 1.81666 1.86404 3.25105 3.25447 3.25541 1.86462 1.81616 1.86209 1.81688 1.86451 3.28590 3.25307 1.81577 1.86455 1.81637 1.85202 2.08298 1.95371 2.07688 1.96563 1.85684 2.06604 1.94858 1.84772 1.96851 1.85521 2.18565 1.94958 2.10554 1.85460 3.07088 3.07661 3.02766 3.06449 3.05993 3.15108 3.16135 3.16423 3.19049 3.16576 -2.06255 2.04108 1.93847 -0.24109 -1.86015 2.11707 0.30383 -2.00214 0.08698 2.37324 -2.20223 0.08402 -2.02698 1.81366 0.11515 -2.32739 -0.25632 1.93396 1.98550 -2.10740 -0.00005 -0.00004 -0.00006 -0.00006 -0.00004 -0.00015 -0.00008 -0.00007 -0.00005 -0.00013 -0.00004 -0.00006 -0.00011 -0.00008 -0.00005 -0.00002 0.00000 0.00003 0.00002 0.00005 -0.00006 0.00000 0.00005 -0.00003 0.00004 -0.00002 -0.00001 0.00004 0.00000 -0.00004 -0.00003 -0.00003 -0.00007 -0.00003 -0.00005 0.00002 -0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00336 -0.00312 -0.00293 -0.00012 -0.00018 0.00010 -0.00011 -0.00006 -0.00197 -0.00301 -0.00015 0.00015 -0.00008 -0.00056 -0.00395 0.00139 0.00650 0.00428 0.00016 0.00122 0.00310 0.00018 -0.00172 -0.00069 -0.00334 0.00057 -0.00058 -0.00006 -0.00032 -0.00025 -0.00160 -0.00148 -0.00128 0.00355 0.00010 0.00150 -0.00163 -0.00444 0.02667 0.01526 0.03240 0.02099 -0.00414 -0.00499 -0.00801 -0.00887 -0.02559 -0.03346 -0.03868 -0.04655 0.01243 0.02011 0.01645 0.02413 -0.00136 -0.00184 0.00253 0.00205 -0.00005 0.00006 -0.00335 -0.00312 -0.00293 -0.00012 -0.00018 0.00010 -0.00011 -0.00006 -0.00198 -0.00301 -0.00015 0.00015 -0.00008 -0.00055 -0.00396 0.00137 0.00649 0.00420 0.00012 0.00122 0.00308 0.00018 -0.00177 -0.00069 -0.00333 0.00056 -0.00057 -0.00006 -0.00036 -0.00028 -0.00165 -0.00149 -0.00129 0.00354 0.00012 0.00149 -0.00163 -0.00445 0.02669 0.01526 0.03243 0.02100 -0.00413 -0.00499 -0.00801 -0.00887 -0.02558 -0.03346 -0.03866 -0.04654 0.01243 0.02011 0.01646 0.02414 -0.00136 -0.00184 0.00253 0.00205 1.81661 1.86410 3.24770 3.25135 3.25248 1.86449 1.81599 1.86219 1.81677 1.86445 3.28392 3.25006 1.81562 1.86470 1.81629 1.85147 2.07902 1.95509 2.08337 1.96983 1.85696 2.06726 1.95166 1.84791 1.96674 1.85452 2.18233 1.95014 2.10496 1.85454 3.07052 3.07632 3.02601 3.06300 3.05864 3.15462 3.16147 3.16571 3.18886 3.16131 -2.03587 2.05634 1.97090 -0.22009 -1.86427 2.11208 0.29583 -2.01101 0.06140 2.33977 -2.24089 0.03748 -2.01455 1.83377 0.13161 -2.30325 -0.25767 1.93213 1.98803 -2.10535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000045 0.058143 0.014258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.488688e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8277580652 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) -0.0094908366 0.000000 0.961334 0.000000 0.986406 1.556763 0.000000 4.197579 4.781314 3.677632 0.000000 2.707001 3.128035 1.722191 3.200482 0.000000 3.293753 3.781490 2.343988 3.756248 0.961073 0.000000 4.351011 4.943102 4.211097 1.722690 4.391243 5.018938 0.000000 4.872234 5.330108 4.804755 2.338018 5.042833 5.754772 0.961450 0.000000 3.197286 3.694022 2.289632 2.307842 0.985376 1.558542 3.692679 4.345169 0.000000 3.644849 4.261139 3.687344 2.279267 4.233740 4.880329 0.986656 1.554536 3.724680 0.000000 4.359518 4.905193 3.649378 0.986712 2.719956 3.171004 2.707957 3.286924 1.738821 3.186689 0.000000 5.181805 5.787840 4.452183 1.558498 3.386887 3.620967 3.137873 3.736602 2.423694 3.745853 0.960862 0.000000 2.704791 3.297920 3.182550 3.648990 4.369975 4.993720 2.705499 3.111836 4.240289 1.721451 4.367147 5.042439 0.000000 1.720383 2.346257 2.280527 3.682463 3.659570 4.293564 3.180056 3.653230 3.714780 2.278840 4.217295 4.977375 0.986678 0.000000 3.129064 3.797472 3.675475 4.304362 4.907894 5.401570 3.319228 3.797616 4.836968 2.360873 5.008295 5.588827 0.961184 1.558370 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:.0142,-2.2841,-.1768;.1184,-2.7889,-.9883;.8348,-1.7449,-.0826;.3417,1.8995,-.0772;2.1985,-.7035,.0646;2.7859,-.8086,.818;-1.3797,1.8368,-.098;-1.8397,2.1672,-.875;1.952,.2501,.0352;-1.7122,.9184,.0421;1.3275,1.8708,-.0473;1.6015,2.5997,.5156;-2.1692,-.7335,.2026;-1.4053,-1.3396,.0522;-2.6075,-1.0453,.9992; 2.0583713 2.0484095 1.0484966 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= 9.22D-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 -382.366845615199 -382.366845615 1 3.811473466499e+02 -1.312438222741e+03 3.451057632471e+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 1.19D+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 1.68D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.18D-03 1.32D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-05 8.36D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.62D-08 1.86D-05. 24 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.58D-11 6.96D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.08D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 252 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.054 0.117 46.876 0.650 0.059 37.337 51.331 0.209 51.381 1.253 0.349 46.876 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1659.100S Fri Apr 21 22:42:50 2023 -19.12477 -19.12360 -19.12332 -19.12308 -19.12253 -1.02561 -1.01665 -1.01581 -1.00099 -1.00005 -0.54498 -0.54007 -0.53807 -0.53415 -0.53264 -0.43295 -0.43020 -0.38862 -0.38685 -0.35918 -0.32623 -0.32211 -0.32103 -0.32030 -0.31522 0.00567 0.03654 0.03841 0.06562 0.06733 0.11448 0.12272 0.12701 0.12921 0.14393 0.14957 0.16033 0.17316 0.18724 0.20385 0.20560 0.21155 0.22783 0.23624 0.24399 0.24945 0.27643 0.28225 0.28966 0.29500 0.29867 0.30941 0.33054 0.34906 0.37105 0.48604 0.48921 0.49560 0.50881 0.51230 0.56640 0.59190 0.59476 0.62641 0.63225 0.89016 0.93803 0.94719 0.95758 0.97123 0.98635 1.02607 1.02925 1.03193 1.03748 1.07300 1.07660 1.07753 1.08333 1.11723 1.23871 1.25894 1.26896 1.28712 1.29385 1.29667 1.30073 1.32499 1.35610 1.35959 1.36669 1.39352 1.41435 1.42567 1.45388 1.54138 1.58379 1.59801 1.61343 1.61919 1.70285 1.74757 1.76103 1.77805 1.80513 2.01706 2.02394 2.02672 2.02762 2.03287 2.30645 2.30793 2.31517 2.31633 2.32735 2.45976 2.49090 2.49497 2.50086 2.50771 2.67762 2.68325 2.69994 2.73372 2.73761 3.10219 3.10835 3.11233 3.11594 3.12190 3.13630 3.13954 3.17855 3.18358 3.20306 3.29657 3.30583 3.31279 3.31375 3.32193 3.65115 3.68824 3.70612 3.72575 3.74710 3.88240 3.88823 3.89461 3.90680 3.91129 4.95081 4.97087 4.97526 4.97780 4.98777 5.37770 5.38201 5.38812 5.39235 5.40382 5.65029 5.65592 5.65922 5.67017 5.67539 49.85556 49.85912 49.90819 49.91032 49.92316 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 -0.700492 0.268711 0.432032 0.430291 -0.700098 0.266809 -0.693169 0.266113 0.436468 0.428207 -0.705170 0.270875 -0.700769 0.431351 0.268838 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.000252 0.003180 0.001151 -0.004003 -0.000580 -0.00000 6.38382057e-02 7.67696486e-02 3.72274010e-01 4.70537636e+01 1.16632404e-01 4.68756712e+01 6.49995778e-01 5.92626601e-02 3.73367898e+01 -0.0004 0.0009 0.0009 5.7891 6.8745 7.3755 29.4647 48.1182 71.3663 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 29.4584 48.1172 71.3660 75.6096 187.8231 188.9599 204.7092 235.7743 245.8006 249.2154 276.4934 308.7863 312.6237 315.0341 429.3312 447.3250 474.1370 488.6560 554.4810 748.9657 835.1847 896.4076 919.7231 1026.7662 1641.4574 1652.0867 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0.147174e+01 0.167831 0.386446 9 0.143966e+01 0.158261 0.364409 10 0.142939e+01 0.155151 0.357249 11 0.135750e+01 0.132739 0.305643 12 0.129090e+01 0.110894 0.255343 13 0.128405e+01 0.108582 0.250020 14 0.127985e+01 0.107158 0.246740 15 0.114411e+01 0.058467 0.134626 16 0.113056e+01 0.053293 0.122711 17 0.111292e+01 0.046465 0.106990 18 0.110448e+01 0.043159 0.099378 19 0.107395e+01 0.030983 0.071341 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412776e+06 5.615714 12.930660 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1623 0.1951 0.9462 0.9797 -30.1881 -29.2933 -29.9762 0.7337 4.5888 1.2207 -0.3689 0.5259 -0.1570 0.7337 4.5888 1.2207 3.9681 8.8227 0.3900 4.4655 1.4957 21.7286 -3.4539 -4.1708 -9.9977 13.3366 -533.5612 -517.7140 -39.8810 -1.4747 23.0542 18.5406 40.1714 2.7560 0.9199 -168.4256 -81.3782 -82.5467 -27.0299 25.7686 -2.7948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668456 8.584E-10 5.746E-5 0.1238228 0.1363354 -382.2305102 -382.229566 -382.2813104 -2.5735769,2.029522,0.5440549,-1.5068275,0.9435881,2.0497445 C01 [X(H10O5)] 0.2264104 -0.1966606 -0.2421153 -0.6142927 -0.1133358 -0.1937571 -0.1124119 -0.9361912 0.0080486 -0.1491516 0.0244197 -0.7541066 0.2624323 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AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:.9398,-.087,2.0234;.5179,.0842,2.87;.4264,-.8176,1.6044;-1.1762,.0103,-1.6005;-.5061,-2.0128,.7871;-.0982,-2.8566,.574;-.489,1.5846,-1.7309;-1.0762,2.3446,-1.6862;-.9035,-1.6768,-.0496;.203,1.7377,-1.0446;-1.5239,-.905,-1.4789;-1.5534,-1.3007,-2.3541;1.3218,1.9201,.251;1.2059,1.2182,.9347;2.2659,1.9749,.0789; 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:.9398,-.087,2.0234;.5179,.0842,2.87;.4264,-.8176,1.6044;-1.1762,.0103,-1.6005;-.5061,-2.0128,.7871;-.0982,-2.8566,.574;-.489,1.5846,-1.7309;-1.0762,2.3446,-1.6862;-.9035,-1.6768,-.0496;.203,1.7377,-1.0446;-1.5239,-.9051,-1.4789;-1.5534,-1.3007,-2.3541;1.3218,1.9201,.251;1.2059,1.2182,.9347;2.2659,1.9749,.0789; 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/ CONF29 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 25 203.8277580652 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) -0.0094908366 0.000000 0.961334 0.000000 0.986406 1.556763 0.000000 4.197579 4.781314 3.677632 0.000000 2.707001 3.128035 1.722191 3.200482 0.000000 3.293753 3.781490 2.343988 3.756248 0.961073 0.000000 4.351011 4.943102 4.211097 1.722690 4.391243 5.018938 0.000000 4.872234 5.330108 4.804755 2.338018 5.042833 5.754772 0.961450 0.000000 3.197286 3.694022 2.289632 2.307842 0.985376 1.558542 3.692679 4.345169 0.000000 3.644849 4.261139 3.687344 2.279267 4.233740 4.880329 0.986656 1.554536 3.724680 0.000000 4.359518 4.905193 3.649378 0.986712 2.719956 3.171004 2.707957 3.286924 1.738821 3.186689 0.000000 5.181805 5.787840 4.452183 1.558498 3.386887 3.620967 3.137873 3.736602 2.423694 3.745853 0.960862 0.000000 2.704791 3.297920 3.182550 3.648990 4.369975 4.993720 2.705499 3.111836 4.240289 1.721451 4.367147 5.042439 0.000000 1.720383 2.346257 2.280527 3.682463 3.659570 4.293564 3.180056 3.653230 3.714780 2.278840 4.217295 4.977375 0.986678 0.000000 3.129064 3.797472 3.675475 4.304362 4.907894 5.401570 3.319228 3.797616 4.836968 2.360873 5.008295 5.588827 0.961184 1.558370 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:.0142,-2.2841,-.1768;.1184,-2.7889,-.9883;.8348,-1.7449,-.0826;.3417,1.8995,-.0772;2.1985,-.7035,.0646;2.7859,-.8086,.818;-1.3797,1.8368,-.098;-1.8397,2.1672,-.875;1.952,.2501,.0352;-1.7122,.9184,.0421;1.3275,1.8708,-.0473;1.6015,2.5997,.5156;-2.1692,-.7335,.2026;-1.4053,-1.3396,.0522;-2.6075,-1.0453,.9992; 2.0583713 2.0484095 1.0484966 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= 9.22D-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 -382.366845615198 -382.366845615 1 3.811473456359e+02 -1.312438222358e+03 3.451057638779e+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. PT34.700S Fri Apr 21 22:43:00 2023 -19.12477 -19.12360 -19.12332 -19.12308 -19.12253 -1.02561 -1.01665 -1.01581 -1.00099 -1.00005 -0.54498 -0.54007 -0.53807 -0.53415 -0.53264 -0.43295 -0.43020 -0.38862 -0.38685 -0.35918 -0.32623 -0.32211 -0.32103 -0.32030 -0.31522 0.00567 0.03654 0.03841 0.06562 0.06733 0.11448 0.12272 0.12701 0.12921 0.14393 0.14957 0.16033 0.17316 0.18724 0.20385 0.20560 0.21155 0.22783 0.23624 0.24399 0.24945 0.27643 0.28225 0.28966 0.29500 0.29867 0.30941 0.33054 0.34906 0.37105 0.48604 0.48921 0.49560 0.50881 0.51230 0.56640 0.59190 0.59476 0.62641 0.63225 0.89016 0.93803 0.94719 0.95758 0.97123 0.98635 1.02607 1.02925 1.03193 1.03748 1.07300 1.07660 1.07753 1.08333 1.11723 1.23871 1.25894 1.26896 1.28712 1.29385 1.29667 1.30073 1.32499 1.35610 1.35959 1.36669 1.39352 1.41435 1.42567 1.45388 1.54138 1.58379 1.59801 1.61343 1.61919 1.70285 1.74757 1.76103 1.77805 1.80513 2.01706 2.02394 2.02672 2.02762 2.03287 2.30645 2.30793 2.31517 2.31633 2.32735 2.45976 2.49090 2.49497 2.50086 2.50771 2.67762 2.68325 2.69994 2.73372 2.73761 3.10219 3.10835 3.11233 3.11594 3.12190 3.13630 3.13954 3.17855 3.18358 3.20306 3.29657 3.30583 3.31279 3.31375 3.32193 3.65115 3.68824 3.70612 3.72575 3.74710 3.88240 3.88823 3.89461 3.90680 3.91129 4.95081 4.97087 4.97526 4.97780 4.98777 5.37770 5.38201 5.38812 5.39235 5.40382 5.65029 5.65592 5.65922 5.67017 5.67539 49.85556 49.85912 49.90819 49.91032 49.92316 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 -0.700492 0.268711 0.432032 0.430291 -0.700098 0.266809 -0.693169 0.266113 0.436468 0.428207 -0.705170 0.270875 -0.700769 0.431351 0.268838 0.00000 0.1623 0.1951 0.9462 0.9797 -30.1881 -29.2933 -29.9762 0.7337 4.5888 1.2207 -0.3689 0.5259 -0.1570 0.7337 4.5888 1.2207 3.9681 8.8227 0.3900 4.4655 1.4957 21.7286 -3.4539 -4.1708 -9.9977 13.3366 -533.5612 -517.7140 -39.8810 -1.4747 23.0542 18.5406 40.1714 2.7560 0.9199 -168.4256 -81.3782 -82.5468 -27.0299 25.7686 -2.7948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668456 RMSD=1.249e-09 Dipole=0.2264106,-0.1966605,-0.2421153 Quadrupole=-2.5735765,2.0295221,0.5440544,-1.5068278,0.943589,2.0497447 PG=C01 [X(H10O5)] 0 0.9398430025 -0.0870274953 2.0233944959 0 0.5178867733 0.0842030373 2.8700321744 0 0.4263576625 -0.8176208295 1.6043909558 0 -1.176201141 0.0103372507 -1.6004908529 0 -0.5061005653 -2.0128457455 0.787139542 0 -0.0982382339 -2.8565667535 0.5739645637 0 -0.4890402346 1.5846474768 -1.7309486503 0 -1.0762287819 2.3446435714 -1.6861999077 0 -0.9034851323 -1.6768246922 -0.0496049752 0 0.2030313256 1.73768711 -1.0445770552 0 -1.5238937019 -0.9050496189 -1.4789248706 0 -1.5533588062 -1.3006970851 -2.3540543278 0 1.3218268607 1.9200768218 0.2509625837 0 1.2059189136 1.2182028786 0.9346820491 0 2.2658875165 1.9748651075 0.0788520001 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:.9398,-.087,2.0234;.5179,.0842,2.87;.4264,-.8176,1.6044;-1.1762,.0103,-1.6005;-.5061,-2.0128,.7871;-.0982,-2.8566,.574;-.489,1.5846,-1.7309;-1.0762,2.3446,-1.6862;-.9035,-1.6768,-.0496;.203,1.7377,-1.0446;-1.5239,-.9051,-1.4789;-1.5534,-1.3007,-2.3541;1.3218,1.9201,.251;1.2059,1.2182,.9347;2.2659,1.9749,.0789; 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/ CONF29 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 25 203.8277580652 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) -0.0094908366 0.000000 0.961334 0.000000 0.986406 1.556763 0.000000 4.197579 4.781314 3.677632 0.000000 2.707001 3.128035 1.722191 3.200482 0.000000 3.293753 3.781490 2.343988 3.756248 0.961073 0.000000 4.351011 4.943102 4.211097 1.722690 4.391243 5.018938 0.000000 4.872234 5.330108 4.804755 2.338018 5.042833 5.754772 0.961450 0.000000 3.197286 3.694022 2.289632 2.307842 0.985376 1.558542 3.692679 4.345169 0.000000 3.644849 4.261139 3.687344 2.279267 4.233740 4.880329 0.986656 1.554536 3.724680 0.000000 4.359518 4.905193 3.649378 0.986712 2.719956 3.171004 2.707957 3.286924 1.738821 3.186689 0.000000 5.181805 5.787840 4.452183 1.558498 3.386887 3.620967 3.137873 3.736602 2.423694 3.745853 0.960862 0.000000 2.704791 3.297920 3.182550 3.648990 4.369975 4.993720 2.705499 3.111836 4.240289 1.721451 4.367147 5.042439 0.000000 1.720383 2.346257 2.280527 3.682463 3.659570 4.293564 3.180056 3.653230 3.714780 2.278840 4.217295 4.977375 0.986678 0.000000 3.129064 3.797472 3.675475 4.304362 4.907894 5.401570 3.319228 3.797616 4.836968 2.360873 5.008295 5.588827 0.961184 1.558370 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:.0142,-2.2841,-.1768;.1184,-2.7889,-.9883;.8348,-1.7449,-.0826;.3417,1.8995,-.0772;2.1985,-.7035,.0646;2.7859,-.8086,.818;-1.3797,1.8368,-.098;-1.8397,2.1672,-.875;1.952,.2501,.0352;-1.7122,.9184,.0421;1.3275,1.8708,-.0473;1.6015,2.5997,.5156;-2.1692,-.7335,.2026;-1.4053,-1.3396,.0522;-2.6075,-1.0453,.9992; 2.0583713 2.0484095 1.0484966 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= 9.22D-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 -382.366845615198 -382.366845615 1 3.811473456359e+02 -1.312438222358e+03 3.451057638779e+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 7.7131 160.75 0.0287 0.000 25 26 0.66353 25 27 -0.19011 -382.083395854 2 Singlet-A 7.8921 157.10 0.0339 0.000 23 26 -0.19670 23 28 -0.10996 24 26 0.61573 24 27 0.11286 24 28 0.12158 3 Singlet-A 7.9060 156.82 0.0674 0.000 22 28 -0.11304 23 26 0.62620 23 27 0.11476 24 26 0.19976 4 Singlet-A 7.9191 156.56 0.0437 0.000 22 26 0.64729 22 27 0.14372 23 28 -0.12636 5 Singlet-A 8.0096 154.80 0.1105 0.000 21 26 0.63125 21 27 -0.16749 25 28 -0.17254 25 30 -0.10664 6 Singlet-A 8.6443 143.43 0.0021 0.000 21 30 0.13627 25 26 0.22646 25 27 0.60917 25 28 -0.14832 7 Singlet-A 8.6868 142.73 0.0038 0.000 20 26 -0.25692 21 26 0.19237 21 27 0.18407 22 27 0.10221 23 27 -0.10663 23 28 -0.12950 25 27 0.12191 25 28 0.46604 25 30 0.16763 8 Singlet-A 8.7563 141.59 0.0051 0.000 22 26 0.13532 22 27 -0.26802 22 29 0.15002 23 27 0.18533 23 29 -0.11317 24 26 -0.20831 24 27 0.46695 24 29 -0.12470 25 28 0.12232 9 Singlet-A 8.7652 141.45 0.0050 0.000 21 26 -0.17404 22 26 -0.11825 22 27 0.16661 23 27 -0.22222 23 28 -0.28481 24 26 -0.11715 24 27 0.17384 24 28 0.32357 24 29 0.12296 24 30 -0.14041 25 28 -0.22722 25 30 -0.12100 10 Singlet-A 8.7927 141.01 0.0040 0.000 22 26 0.12299 22 28 0.34124 22 29 -0.15781 23 26 0.21508 23 27 -0.19953 23 28 0.34242 23 29 -0.18839 24 28 0.24923 25 28 0.10273 11 Singlet-A 8.9158 139.06 0.0044 0.000 20 26 0.27528 21 28 0.10601 22 27 0.16941 22 28 0.17073 23 27 0.43522 23 28 -0.17936 24 27 -0.21911 24 28 0.22023 12 Singlet-A 8.9342 138.78 0.0225 0.000 20 26 0.20154 21 27 -0.29656 22 27 0.38166 24 27 0.25510 24 28 -0.23675 25 28 0.23137 13 Singlet-A 8.9549 138.45 0.0056 0.000 20 26 -0.12524 21 27 0.32351 22 27 0.35944 23 27 0.22961 23 28 0.27711 24 27 0.23062 25 28 -0.18655 14 Singlet-A 8.9753 138.14 0.0038 0.000 20 26 0.12794 21 27 0.30173 22 28 0.37271 23 27 -0.16180 23 28 -0.22686 24 28 -0.34544 25 28 -0.10109 15 Singlet-A 9.0274 137.34 0.0139 0.000 20 26 0.37917 21 27 0.19158 21 28 0.32912 22 28 -0.33803 23 27 -0.17956 16 Singlet-A 9.0719 136.67 0.0076 0.000 20 26 -0.31976 21 27 -0.13251 21 28 0.54731 21 30 0.10731 25 27 -0.12839 17 Singlet-A 9.4642 131.00 0.0156 0.000 20 27 0.12529 21 27 -0.24519 24 29 -0.14667 25 28 -0.15345 25 29 0.17146 25 30 0.53719 18 Singlet-A 9.4968 130.55 0.0015 0.000 22 27 -0.17698 22 29 -0.20940 22 30 0.12174 23 29 0.31532 24 27 0.14371 24 29 0.40346 24 30 -0.17726 25 29 0.11482 25 30 0.17132 19 Singlet-A 9.5206 130.23 0.0147 0.000 19 26 0.13290 20 28 0.12568 22 28 0.19415 22 29 0.37590 23 28 0.12768 23 29 0.40383 24 28 0.14564 24 30 0.20791 20 Singlet-A 9.5468 129.87 0.0024 0.000 22 29 0.37016 22 30 -0.18613 23 28 0.19434 23 30 0.31801 24 27 -0.13298 24 28 -0.10555 24 29 0.14040 24 30 -0.28627 25 29 0.15411 PT1688.900S Fri Apr 21 22:50:04 2023 -19.12477 -19.12360 -19.12332 -19.12308 -19.12253 -1.02561 -1.01665 -1.01581 -1.00099 -1.00005 -0.54498 -0.54007 -0.53807 -0.53415 -0.53264 -0.43295 -0.43020 -0.38862 -0.38685 -0.35918 -0.32623 -0.32211 -0.32103 -0.32030 -0.31522 0.00567 0.03654 0.03841 0.06562 0.06733 0.11448 0.12272 0.12701 0.12921 0.14393 0.14957 0.16033 0.17316 0.18724 0.20385 0.20560 0.21155 0.22783 0.23624 0.24399 0.24945 0.27643 0.28225 0.28966 0.29500 0.29867 0.30941 0.33054 0.34906 0.37105 0.48604 0.48921 0.49560 0.50881 0.51230 0.56640 0.59190 0.59476 0.62641 0.63225 0.89016 0.93803 0.94719 0.95758 0.97123 0.98635 1.02607 1.02925 1.03193 1.03748 1.07300 1.07660 1.07753 1.08333 1.11723 1.23871 1.25894 1.26896 1.28712 1.29385 1.29667 1.30073 1.32499 1.35610 1.35959 1.36669 1.39352 1.41435 1.42567 1.45388 1.54138 1.58379 1.59801 1.61343 1.61919 1.70285 1.74757 1.76103 1.77805 1.80513 2.01706 2.02394 2.02672 2.02762 2.03287 2.30645 2.30793 2.31517 2.31633 2.32735 2.45976 2.49090 2.49497 2.50086 2.50771 2.67762 2.68325 2.69994 2.73372 2.73761 3.10219 3.10835 3.11233 3.11594 3.12190 3.13630 3.13954 3.17855 3.18358 3.20306 3.29657 3.30583 3.31279 3.31375 3.32193 3.65115 3.68824 3.70612 3.72575 3.74710 3.88240 3.88823 3.89461 3.90680 3.91129 4.95081 4.97087 4.97526 4.97780 4.98777 5.37770 5.38201 5.38812 5.39235 5.40382 5.65029 5.65592 5.65922 5.67017 5.67539 49.85556 49.85912 49.90819 49.91032 49.92316 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 -0.700492 0.268711 0.432032 0.430291 -0.700098 0.266809 -0.693169 0.266113 0.436468 0.428207 -0.705170 0.270875 -0.700769 0.431351 0.268838 0.00000 0.1623 0.1951 0.9462 0.9797 -30.1881 -29.2933 -29.9762 0.7337 4.5888 1.2207 -0.3689 0.5259 -0.1570 0.7337 4.5888 1.2207 3.9681 8.8227 0.3900 4.4655 1.4957 21.7286 -3.4539 -4.1708 -9.9977 13.3366 -533.5612 -517.7140 -39.8810 -1.4747 23.0542 18.5406 40.1714 2.7560 0.9199 -168.4256 -81.3782 -82.5468 -27.0299 25.7686 -2.7948 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668456 RMSD=1.249e-09 PG=C01 [X(H10O5)] 0 0.9398430025 -0.0870274953 2.0233944959 0 0.5178867733 0.0842030373 2.8700321744 0 0.4263576625 -0.8176208295 1.6043909558 0 -1.176201141 0.0103372507 -1.6004908529 0 -0.5061005653 -2.0128457455 0.787139542 0 -0.0982382339 -2.8565667535 0.5739645637 0 -0.4890402346 1.5846474768 -1.7309486503 0 -1.0762287819 2.3446435714 -1.6861999077 0 -0.9034851323 -1.6768246922 -0.0496049752 0 0.2030313256 1.73768711 -1.0445770552 0 -1.5238937019 -0.9050496189 -1.4789248706 0 -1.5533588062 -1.3006970851 -2.3540543278 0 1.3218268607 1.9200768218 0.2509625837 0 1.2059189136 1.2182028786 0.9346820491 0 2.2658875165 1.9748651075 0.0788520001 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:.9398,-.087,2.0234;.5179,.0842,2.87;.4264,-.8176,1.6044;-1.1762,.0103,-1.6005;-.5061,-2.0128,.7871;-.0982,-2.8566,.574;-.489,1.5846,-1.7309;-1.0762,2.3446,-1.6862;-.9035,-1.6768,-.0496;.203,1.7377,-1.0446;-1.5239,-.9051,-1.4789;-1.5534,-1.3007,-2.3541;1.3218,1.9201,.251;1.2059,1.2182,.9347;2.2659,1.9749,.0789; 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/ CONF29 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 25 203.8277580652 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) -0.0094908366 0.000000 0.961334 0.000000 0.986406 1.556763 0.000000 4.197579 4.781314 3.677632 0.000000 2.707001 3.128035 1.722191 3.200482 0.000000 3.293753 3.781490 2.343988 3.756248 0.961073 0.000000 4.351011 4.943102 4.211097 1.722690 4.391243 5.018938 0.000000 4.872234 5.330108 4.804755 2.338018 5.042833 5.754772 0.961450 0.000000 3.197286 3.694022 2.289632 2.307842 0.985376 1.558542 3.692679 4.345169 0.000000 3.644849 4.261139 3.687344 2.279267 4.233740 4.880329 0.986656 1.554536 3.724680 0.000000 4.359518 4.905193 3.649378 0.986712 2.719956 3.171004 2.707957 3.286924 1.738821 3.186689 0.000000 5.181805 5.787840 4.452183 1.558498 3.386887 3.620967 3.137873 3.736602 2.423694 3.745853 0.960862 0.000000 2.704791 3.297920 3.182550 3.648990 4.369975 4.993720 2.705499 3.111836 4.240289 1.721451 4.367147 5.042439 0.000000 1.720383 2.346257 2.280527 3.682463 3.659570 4.293564 3.180056 3.653230 3.714780 2.278840 4.217295 4.977375 0.986678 0.000000 3.129064 3.797472 3.675475 4.304362 4.907894 5.401570 3.319228 3.797616 4.836968 2.360873 5.008295 5.588827 0.961184 1.558370 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:.0142,-2.2841,-.1768;.1184,-2.7889,-.9883;.8348,-1.7449,-.0826;.3417,1.8995,-.0772;2.1985,-.7035,.0646;2.7859,-.8086,.818;-1.3797,1.8368,-.098;-1.8397,2.1672,-.875;1.952,.2501,.0352;-1.7122,.9184,.0421;1.3275,1.8708,-.0473;1.6015,2.5997,.5156;-2.1692,-.7335,.2026;-1.4053,-1.3396,.0522;-2.6075,-1.0453,.9992; 2.0583713 2.0484095 1.0484966 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= 6.07D-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 -382.370954275118 -382.382458789725 -0.011504514606 -382.382526741316 -0.000067951591 -382.382561081366 -0.000034340050 -382.382571226356 -0.000010144990 -382.382571285806 -0.000000059450 -382.382571287908 -0.000000002102 -382.382571288822 -0.000000000914 -382.382571288878 -0.000000000057 -382.382571289 9 3.811058829552e+02 -1.312471395745e+03 3.451646742726e+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. PT378S Fri Apr 21 22:52:00 2023 -19.12418 -19.12301 -19.12267 -19.12246 -19.12180 -1.02390 -1.01490 -1.01402 -0.99913 -0.99818 -0.54309 -0.53819 -0.53619 -0.53240 -0.53082 -0.43266 -0.42986 -0.38857 -0.38679 -0.35955 -0.32612 -0.32195 -0.32109 -0.32038 -0.31534 0.00465 0.03539 0.03728 0.06425 0.06639 0.11417 0.12339 0.12672 0.12867 0.14252 0.14839 0.15923 0.17184 0.18606 0.20063 0.20366 0.20650 0.22521 0.23472 0.24224 0.24756 0.26904 0.27452 0.28745 0.29210 0.29521 0.30396 0.32338 0.34324 0.36306 0.46485 0.47187 0.47653 0.48944 0.49343 0.52584 0.55800 0.56131 0.57615 0.58682 0.58784 0.60644 0.61442 0.63588 0.66355 0.69553 0.69950 0.71494 0.76731 0.77898 0.79012 0.80203 0.81237 0.82002 0.83653 0.84818 0.85234 0.86769 0.86974 0.89072 0.91269 0.93161 0.94123 0.94434 0.95481 1.00190 1.01379 1.02848 1.03422 1.05275 1.07979 1.08631 1.09963 1.11594 1.12192 1.13264 1.13453 1.14596 1.14845 1.15915 1.18170 1.19165 1.19390 1.20434 1.25097 1.26466 1.28101 1.29466 1.30838 1.33120 1.36171 1.38339 1.44078 1.47870 1.48786 1.49594 1.51975 1.55848 1.56454 1.57940 1.59051 1.60370 1.64936 1.67753 1.70557 1.75713 1.80745 1.86775 1.88344 1.89299 2.16680 2.17519 2.18594 2.20728 2.21283 2.67882 2.69681 2.70251 2.72699 2.75069 2.76601 2.77243 2.83058 2.83906 2.87625 3.02778 3.11229 3.13156 3.14066 3.15248 3.16342 3.16471 3.20583 3.28513 3.28980 3.31346 3.32638 3.33098 3.33696 3.35413 3.38923 3.40903 3.41756 3.42354 3.43017 3.51390 3.51611 3.53368 3.53853 3.54919 3.75835 3.77076 3.79245 3.79797 3.82457 3.98091 3.99204 3.99649 4.01383 4.01711 4.12375 4.14638 4.18872 4.21147 4.25656 4.27551 4.28251 4.30539 4.31826 4.34945 4.63113 4.63879 4.64709 4.64937 4.65443 4.81151 4.82259 4.84344 4.84449 4.87695 5.08151 5.08920 5.10250 5.11104 5.11235 5.12191 5.14582 5.17357 5.19113 5.20048 5.25213 5.25738 5.26524 5.26868 5.27773 5.37836 5.38763 5.39030 5.41752 5.42833 5.46492 5.48110 5.48579 5.50107 5.50818 5.54373 5.57753 5.58263 5.58680 5.59137 5.59627 5.61869 5.62957 5.70376 5.70690 5.78158 5.78392 5.79911 5.85668 5.86787 6.92271 6.93028 6.97545 6.99092 7.00270 7.00352 7.00880 7.04725 7.06215 7.09065 14.36613 14.37198 14.37553 14.37915 14.38089 14.39217 14.40563 14.40961 14.41924 14.42411 14.43594 14.43753 14.44593 14.45421 14.46922 14.65409 14.65644 14.65779 14.66429 14.67008 15.06316 15.06533 15.06729 15.06881 15.07758 49.98977 49.99954 50.01221 50.01667 50.01791 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 -0.712007 0.231150 0.481102 0.473615 -0.696309 0.226558 -0.709446 0.231200 0.467019 0.478313 -0.696742 0.225500 -0.709849 0.480041 0.229854 -0.00000 0.1531 0.1736 0.8680 0.8983 -29.9146 -29.0819 -29.8818 0.6853 4.3132 1.1571 -0.2885 0.5442 -0.2557 0.6853 4.3132 1.1571 3.7998 8.4522 0.3342 4.2655 1.4158 20.7262 -3.3407 -4.0765 -9.5267 12.8277 -531.3975 -515.9180 -39.4637 -1.5322 22.0117 17.9339 39.2388 2.5540 0.8222 -168.0556 -80.9279 -82.1820 -26.4301 24.8254 -2.7876 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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/ CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3825713 RMSD=3.493e-09 Dipole=0.2080857,-0.1821643,-0.2200664 Quadrupole=-2.4587043,1.9318466,0.5268577,-1.3775843,0.9275506,1.902772 PG=C01 [X(H10O5)] 0 0.9398430025 -0.0870274953 2.0233944959 0 0.5178867733 0.0842030373 2.8700321744 0 0.4263576625 -0.8176208295 1.6043909558 0 -1.176201141 0.0103372507 -1.6004908529 0 -0.5061005653 -2.0128457455 0.787139542 0 -0.0982382339 -2.8565667535 0.5739645637 0 -0.4890402346 1.5846474768 -1.7309486503 0 -1.0762287819 2.3446435714 -1.6861999077 0 -0.9034851323 -1.6768246922 -0.0496049752 0 0.2030313256 1.73768711 -1.0445770552 0 -1.5238937019 -0.9050496189 -1.4789248706 0 -1.5533588062 -1.3006970851 -2.3540543278 0 1.3218268607 1.9200768218 0.2509625837 0 1.2059189136 1.2182028786 0.9346820491 0 2.2658875165 1.9748651075 0.0788520001