Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF50 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5555,-.868,-1.7852;-.2798,-1.5343,-1.1257;.2844,-.4944,-2.126;1.2347,1.1074,.7308;-1.8452,.437,2.068;-1.9085,.6643,1.1089;-1.6208,1.0788,-.5046;-1.2495,.2939,-1.0282;-2.0382,1.2503,2.5379;-2.3014,1.4731,-1.0528;1.2103,1.7564,.013;.2675,1.8454,-.1836;.3284,-2.4626,.3076;-.3815,-2.9693,.7049;.5448,-1.7667,.955;1.8408,.3773,-2.2751;2.583,-.2003,-2.0912;1.7471,.9469,-1.4827;.6827,-.3135,2.0262;-.2599,-.0352,2.16;1.0813,-.3973,2.8938; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071388/Gau-28170.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071388/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF50/ #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 7H2O-solo/ CONF50 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 3 4 5 5 5 6 7 7 11 11 13 13 15 16 16 19 19 2 3 8 13 16 11 6 9 20 7 8 10 12 18 14 15 19 17 18 20 21 0.9772 0.9804 1.5507 1.8128 1.7901 0.9679 0.9878 0.9588 1.6566 1.6906 1.014 0.9588 0.9672 1.7834 0.9584 0.9748 1.8106 0.9583 0.9804 0.9919 0.9585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 1 6 6 9 6 6 8 4 4 12 2 2 14 3 3 17 15 15 20 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 16 9 20 20 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 104.6388 107.9248 105.5194 163.6155 105.5345 100.4164 114.0293 111.4297 121.7189 106.4421 103.7124 108.0567 99.4765 110.4835 103.5309 105.4614 111.337 97.6135 105.607 103.4495 119.8005 107.3171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 5 1 13 11 5 1 5 1 13 11 5 2 6 8 15 18 20 2 6 8 15 18 20 13 7 7 19 16 19 13 7 7 19 16 19 4 4 4 3 1 1 4 4 4 3 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.9874 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 166.4922 174.993 173.2717 166.0205 169.3632 177.9137 179.592 178.8486 171.3482 180.438 177.4661 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 3 3 8 8 2 8 1 1 9 9 20 20 6 6 9 9 4 4 12 12 2 2 14 14 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 13 13 13 13 3 3 16 16 7 7 7 7 19 19 19 19 16 16 16 16 19 19 19 19 6 10 6 10 14 15 14 15 16 16 17 18 8 10 8 10 15 21 15 21 3 17 3 17 20 21 20 21 -11.8402 -148.5047 -122.3348 101.0008 -174.8747 74.0695 76.2166 -34.8392 -68.6288 45.116 93.9362 -16.1613 169.57 -60.4394 53.6047 -176.4047 -65.0765 166.0848 -175.9161 55.2451 68.0232 -44.0603 -38.0475 -150.131 67.0353 -174.2732 -46.5161 72.1754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 392.5323076692 21 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= 238 RedAO= T EigKep= 3.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 33 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00127 0.00196 0.00284 0.00462 0.00650 0.00721 0.00781 0.01160 0.01443 0.01550 0.01726 0.01950 0.02162 0.02268 0.03076 0.03118 0.03357 0.03803 0.03899 0.04966 0.05621 0.05954 0.06259 0.06625 0.07017 0.07181 0.07558 0.08058 0.08569 0.08842 0.09268 0.09950 0.11070 0.11577 0.13081 0.13894 0.15022 0.16282 0.17911 0.25991 0.43710 0.47788 0.47994 0.50590 0.50841 0.51665 0.52532 0.53904 0.54757 0.55762 0.55798 0.55828 0.55896 0.57290 1.23960 2.84183 -4.07298835e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.84766 1.85009 3.02996 3.45376 3.44834 1.83599 1.86284 1.81647 3.23838 3.29906 1.90816 1.81736 1.83760 3.37953 1.81675 1.84633 3.46372 1.81520 1.85775 1.86901 1.81742 1.83114 1.89851 1.85370 2.79127 1.85852 1.82059 2.15470 1.96734 2.14975 1.86189 1.81446 1.97794 1.75195 2.10050 1.88110 1.85234 2.24042 1.72348 1.86763 1.84479 2.14221 1.87414 2.92498 2.90433 3.01230 2.97483 2.85638 2.86588 3.10965 3.08922 3.12362 3.03857 3.03433 3.09613 -0.23013 -2.68948 -2.16785 1.65599 -2.80665 1.38529 1.55750 -0.53374 -1.51480 0.49423 2.29707 0.20353 -3.05061 -0.73138 0.97649 -2.98747 -1.14058 2.79505 3.06929 0.72173 1.09623 -1.22742 -0.77671 -3.10036 1.14623 -2.97239 -1.08274 1.08183 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00001 -0.00014 -0.00001 -0.00013 0.00001 0.00004 0.00000 -0.00010 -0.00029 0.00005 0.00000 0.00001 0.00015 0.00001 -0.00000 0.00015 0.00001 -0.00000 0.00001 0.00000 -0.00003 -0.00014 0.00000 -0.00006 0.00000 0.00008 0.00024 -0.00015 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00017 0.00009 -0.00002 0.00011 0.00021 0.00001 0.00002 -0.00024 0.00003 -0.00000 0.00004 0.00008 -0.00005 -0.00011 -0.00027 0.00013 0.00005 -0.00002 -0.00009 0.00001 0.00013 -0.00011 0.00014 -0.00003 0.00022 -0.00007 -0.00003 -0.00001 0.00003 0.00006 -0.00011 0.00027 -0.00002 0.00069 0.00043 0.00033 0.00007 -0.00014 0.00019 -0.00038 -0.00005 0.00005 -0.00021 0.00007 -0.00019 0.00001 -0.00012 0.00021 0.00008 -0.00002 -0.00001 0.00037 0.00023 0.00016 -0.00000 -0.00000 -0.00000 0.00005 -0.00003 -0.00007 0.00000 -0.00001 0.00029 -0.00000 -0.00003 0.00032 -0.00000 -0.00002 -0.00001 -0.00000 -0.00005 -0.00005 0.00014 0.00001 0.00003 -0.00008 0.00009 -0.00007 -0.00001 -0.00002 -0.00004 -0.00009 0.00011 0.00002 0.00004 0.00002 -0.00012 -0.00012 -0.00001 0.00003 0.00016 -0.00002 0.00014 0.00014 0.00002 -0.00028 0.00003 0.00009 -0.00000 -0.00015 -0.00012 -0.00001 -0.00006 -0.00003 -0.00006 0.00002 -0.00005 0.00003 0.00039 0.00028 0.00023 0.00012 0.00005 0.00003 -0.00019 0.00003 0.00018 -0.00005 0.00004 -0.00019 -0.00030 -0.00054 -0.00033 -0.00057 -0.00012 0.00011 -0.00011 0.00011 -0.00006 0.00012 -0.00009 0.00009 -0.00001 0.00000 0.00023 0.00022 0.00002 0.00001 0.00004 0.00000 -0.00005 -0.00032 -0.00002 0.00001 -0.00000 0.00044 0.00000 -0.00003 0.00047 0.00000 -0.00002 0.00000 0.00000 -0.00009 -0.00018 0.00014 -0.00005 0.00003 -0.00001 0.00033 -0.00023 -0.00005 -0.00003 -0.00003 -0.00012 0.00010 -0.00016 0.00013 0.00000 -0.00001 0.00009 -0.00001 0.00005 -0.00008 0.00001 0.00014 0.00018 0.00010 -0.00034 -0.00008 -0.00018 0.00012 -0.00010 -0.00014 -0.00010 -0.00005 0.00010 -0.00017 0.00016 -0.00007 0.00025 0.00032 0.00025 0.00023 0.00015 0.00010 -0.00008 0.00008 0.00000 0.00087 0.00038 0.00037 -0.00012 -0.00043 -0.00035 -0.00071 -0.00063 -0.00007 -0.00011 -0.00005 -0.00008 -0.00006 -0.00001 0.00011 0.00016 1.84766 1.85009 3.03020 3.45398 3.44836 1.83600 1.86288 1.81648 3.23833 3.29874 1.90814 1.81737 1.83760 3.37997 1.81676 1.84629 3.46420 1.81521 1.85772 1.86901 1.81742 1.83105 1.89833 1.85384 2.79122 1.85855 1.82059 2.15503 1.96711 2.14970 1.86186 1.81443 1.97782 1.75205 2.10034 1.88123 1.85234 2.24041 1.72357 1.86762 1.84484 2.14213 1.87415 2.92512 2.90452 3.01240 2.97449 2.85630 2.86570 3.10978 3.08912 3.12348 3.03847 3.03428 3.09624 -0.23029 -2.68932 -2.16792 1.65624 -2.80633 1.38554 1.55773 -0.53359 -1.51469 0.49415 2.29714 0.20353 -3.04974 -0.73101 0.97686 -2.98759 -1.14101 2.79470 3.06858 0.72111 1.09616 -1.22753 -0.77675 -3.10044 1.14617 -2.97239 -1.08262 1.08199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.001446 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.036568e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 3 4 5 5 5 6 7 7 11 11 13 13 15 16 16 19 19 2 3 8 13 16 11 6 9 20 7 8 10 12 18 14 15 19 17 18 20 21 0.9777 0.979 1.6034 1.8277 1.8248 0.9716 0.9858 0.9612 1.7137 1.7458 1.0098 0.9617 0.9724 1.7884 0.9614 0.977 1.8329 0.9606 0.9831 0.989 0.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 1 6 6 9 6 6 8 4 4 12 2 2 14 3 3 17 15 15 20 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 16 9 20 20 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 104.9166 108.7767 106.2089 159.9282 106.4852 104.3124 123.455 112.7203 123.1718 106.6787 103.961 113.3274 100.3792 120.3495 107.7792 106.1311 128.3665 98.7479 107.0073 105.6989 122.7397 107.3801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 5 1 13 11 5 1 5 1 13 11 2 6 8 15 18 20 2 6 8 15 18 13 7 7 19 16 19 13 7 7 19 16 4 4 4 3 1 1 4 4 4 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.5893 -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 = 0.0 166.4061 172.5922 170.4452 163.6586 164.2031 178.17 176.9991 178.9702 174.0971 173.8542 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 3 3 8 8 2 8 1 1 9 9 20 20 6 6 9 9 4 4 12 12 2 2 14 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 7 7 7 7 13 13 13 13 3 3 16 16 7 7 7 7 19 19 19 19 16 16 16 16 19 19 19 6 10 6 10 14 15 14 15 16 16 17 18 8 10 8 10 15 21 15 21 3 17 3 17 20 21 20 -13.1855 -154.0956 -124.2086 94.8812 -160.8094 79.3714 89.2383 -30.581 -86.7914 28.3171 131.6122 11.6612 -174.787 -41.9051 55.9488 -171.1692 -65.3504 160.1443 175.8576 41.3523 62.8093 -70.326 -44.502 -177.6373 65.6742 -170.3053 -62.0362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0182824752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5555,-.868,-1.7852;-.2798,-1.5343,-1.1257;.2844,-.4944,-2.126;1.2347,1.1074,.7308;-1.8452,.437,2.068;-1.9085,.6643,1.1089;-1.6208,1.0788,-.5046;-1.2495,.2939,-1.0282;-2.0382,1.2502,2.5379;-2.3014,1.4731,-1.0528;1.2103,1.7564,.013;.2675,1.8454,-.1836;.3284,-2.4626,.3076;-.3814,-2.9693,.7049;.5448,-1.7667,.955;1.8408,.3773,-2.2751;2.583,-.2003,-2.0912;1.7471,.9469,-1.4827;.6827,-.3135,2.0262;-.2599,-.0352,2.16;1.0813,-.3973,2.8938; 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0.000000 0.977741 0.000000 0.979026 1.551540 0.000000 3.666008 3.522877 3.470667 0.000000 4.336424 4.134813 4.884167 3.372376 0.000000 3.636933 3.627395 4.181434 3.156175 0.985773 0.000000 2.607867 3.048487 3.002698 3.109439 2.713025 1.745786 0.000000 1.603388 2.129802 2.098979 3.163472 3.208616 2.330038 1.009753 0.000000 5.162228 5.043467 5.675609 3.907362 0.961236 1.559968 3.193014 3.881231 0.000000 3.076839 3.697115 3.462466 3.968009 3.391070 2.410376 0.961708 1.581738 3.707114 0.000000 3.591626 3.701792 3.249412 0.971564 3.832258 3.399165 2.888638 2.991874 4.285802 3.601819 0.000000 3.221597 3.477938 3.067754 1.531468 3.292655 2.683229 1.973614 2.258553 3.717295 2.650782 0.972414 0.000000 2.790152 1.827654 3.148528 3.584740 4.084152 4.006240 4.167168 3.505779 5.034893 5.000502 4.179502 4.216145 0.000000 3.411788 2.457679 3.929795 4.366560 4.229233 4.280958 4.676691 4.059130 5.170202 5.471746 5.013425 4.972912 0.961384 0.000000 3.163690 2.320652 3.449258 2.884091 3.476077 3.531394 3.939854 3.480092 4.386702 4.855356 3.624152 3.728968 0.977033 1.549451 0.000000 2.764837 3.144776 1.824782 3.246364 5.745829 5.090119 3.880660 3.305766 6.419880 4.326836 2.742279 2.983719 4.240712 5.165804 4.282209 0.000000 3.489345 3.708750 2.535435 3.700845 6.470223 5.891683 4.794439 4.201843 7.163999 5.279459 3.295233 3.736895 4.545226 5.483255 4.611240 0.960565 0.000000 2.965119 3.236210 2.200438 2.349097 5.104212 4.513690 3.480720 3.103856 5.719384 4.039738 1.788368 2.184140 4.105812 5.044614 3.924435 0.983077 1.562541 0.000000 4.167930 3.616477 4.336449 1.971832 2.678282 2.990882 3.809385 3.804527 3.353793 4.761658 2.912728 3.107554 2.798172 3.245759 1.832924 4.710234 5.096197 4.001049 0.000000 4.201084 3.751863 4.529733 2.327942 1.713677 2.177993 3.344201 3.525111 2.382617 4.250923 3.128951 3.033527 3.177049 3.482328 2.306260 5.103343 5.632763 4.389497 0.989035 0.000000 5.106308 4.509471 5.238479 2.601051 3.237166 3.734629 4.704274 4.757268 3.755461 5.643331 3.562612 3.875844 3.458469 3.791110 2.488226 5.471891 5.759072 4.725318 0.961737 1.572065 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.359,.332,-1.5753;-.8758,1.1452,-1.3278;-2.0754,.253,-.9127;.1158,-.3255,1.7159;2.6753,-.7747,-.4335;1.8483,-1.186,-.7779;.2047,-1.6941,-1.0747;-.3967,-.9299,-1.3467;3.283,-1.4965,-.25;-.0221,-2.4384,-1.6399;-.5366,-1.0414,1.6398;-.2734,-1.5137,.8316;.1612,2.4413,-.563;.7797,2.947,-1.0978;.692,2.0214,.1417;-2.9409,-.1922,.6309;-3.4819,.3675,1.1938;-2.1629,-.4698,1.1638;1.5815,.9319,1.317;2.134,.3307,.7589;2.1457,1.2728,2.0173; 1.3394626 0.9386872 0.8582549 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 3.08D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.70005023e+00 3.85166069e-02 3.64487274e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.001326678 -0.000352461 -0.001061614 0.001069242 -0.001712662 0.000379098 0.001257249 -0.000217880 -0.001242511 -0.000183334 -0.002315542 0.003590331 0.000525620 -0.002279760 0.000453490 -0.000782157 0.001188438 -0.001269299 0.002339405 0.001100234 0.001602602 -0.000813475 -0.000009978 -0.001060084 -0.001841585 0.002527746 0.001976316 -0.002407064 0.001499141 -0.001603002 0.002287407 0.001052842 -0.002236156 -0.004492742 0.000559247 0.000004890 0.000733644 0.000288414 -0.004278074 -0.002031350 -0.003053290 0.002021029 0.000861682 0.001812343 0.002773856 -0.002570653 -0.000224599 -0.002340887 0.003704805 -0.001502078 -0.000390683 0.001116358 0.001679790 0.002059250 0.001917504 0.000088770 -0.004144017 -0.000938333 0.000111145 0.001727184 0.001574454 -0.000239859 0.003038279 0.004492742 0.001895853 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322651816219 -535.322652356620 -0.000000540401 -535.322652354260 0.000000002360 -535.322652365272 -0.000000011013 -535.322652365522 -0.000000000249 -535.322652365526 -0.000000000004 -535.322652366 6 5.336127944867e+02 -2.044711800209e+03 5.866944882311e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5755.700S Mon Apr 24 12:39:29 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.723101 0.388116 0.387435 0.328229 -0.650772 0.393010 -0.792975 0.438333 0.266223 0.302371 -0.604794 0.305177 -0.639610 0.258491 0.380874 -0.654783 0.258894 0.386872 -0.743787 0.415289 0.300507 -0.00000 -19.15004 -19.14062 -19.13422 -19.12794 -19.11310 -19.11274 -19.10386 -1.04397 -1.02956 -1.02148 -1.01565 -1.00758 -0.99758 -0.98638 -0.57092 -0.55431 -0.54470 -0.54227 -0.53390 -0.52021 -0.51349 -0.44753 -0.43270 -0.41025 -0.40162 -0.39023 -0.38426 -0.36093 -0.34502 -0.33731 -0.33230 -0.32401 -0.31536 -0.30524 -0.30245 -0.00678 0.02625 0.03365 0.04537 0.05391 0.08976 0.10491 0.10756 0.11654 0.12283 0.13013 0.13602 0.14848 0.15260 0.16229 0.17236 0.17704 0.17733 0.19002 0.20563 0.21048 0.21443 0.22273 0.23507 0.24628 0.24997 0.25492 0.26120 0.26285 0.27231 0.27881 0.28414 0.28994 0.29589 0.32071 0.34052 0.35297 0.36386 0.36814 0.42479 0.43451 0.47215 0.48872 0.50493 0.51469 0.53366 0.54014 0.55431 0.56770 0.57083 0.57897 0.59855 0.61581 0.62256 0.63284 0.64616 0.90836 0.92462 0.95331 0.96811 0.98503 0.99690 1.00707 1.01448 1.02025 1.03202 1.03551 1.04288 1.04698 1.05658 1.06242 1.08227 1.08475 1.08573 1.09477 1.10673 1.12930 1.21272 1.22954 1.24495 1.26134 1.27052 1.27967 1.29782 1.31813 1.32393 1.34027 1.36070 1.37381 1.38972 1.40224 1.42243 1.44785 1.45714 1.47187 1.49542 1.52476 1.53679 1.56048 1.58524 1.60121 1.61756 1.64226 1.66256 1.68191 1.70129 1.71638 1.74177 1.77726 1.78458 1.83341 1.85467 2.00314 2.01471 2.02606 2.03148 2.04062 2.18021 2.23298 2.25305 2.29118 2.29877 2.30759 2.33741 2.35114 2.41883 2.46691 2.47192 2.49138 2.50597 2.52124 2.61030 2.66261 2.67498 2.69044 2.70638 2.73716 2.75647 2.78954 2.83177 3.06352 3.06761 3.09445 3.09698 3.11920 3.12491 3.12721 3.13579 3.14951 3.15864 3.16300 3.17959 3.19372 3.24244 3.28947 3.29330 3.30505 3.32150 3.32400 3.35351 3.37537 3.66178 3.67250 3.69591 3.71264 3.71989 3.74437 3.77482 3.88299 3.89194 3.89599 3.91862 3.92841 3.93583 3.94209 4.95812 4.98725 4.98933 5.00478 5.01712 5.02310 5.06403 5.35517 5.37270 5.38674 5.39588 5.41694 5.44147 5.49310 5.62924 5.65196 5.66061 5.66697 5.68430 5.69691 5.72083 49.85330 49.86959 49.89217 49.90093 49.90819 49.93828 49.96733 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.684243 0.376320 0.366244 0.336643 -0.655377 0.387768 -0.771441 0.422972 0.274468 0.298212 -0.610714 0.310541 -0.643927 0.264144 0.375296 -0.663004 0.270326 0.371832 -0.724509 0.397469 0.300979 -0.00000 1.60329644e+00 2.96169656e-02 3.89366575e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0752 0.0753 0.9897 4.1943 -40.8151 -39.9048 -47.4704 -2.2455 0.1904 7.2759 1.9150 2.8253 -4.7403 -2.2455 0.1904 7.2759 23.2484 -11.2145 7.6869 25.1227 6.3860 31.0159 10.9809 10.3565 -21.3891 -4.6080 -776.4280 -464.6225 -426.9479 -97.0254 -8.9088 22.7004 14.2784 3.9261 46.3548 -190.6496 -190.6816 -124.0418 30.1791 -2.0767 15.9109 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3226524 8.892E-9 7.768E-6 1.7998916,-2.7677241,0.9678325,-5.8321649,-0.3570962,-1.1998877 C01 [X(H14O7)] -0.3999271 0.1260609 1.5959981 0.000004600 -0.000000586 -0.000004901 -0.000000681 0.000005363 -0.000006680 0.000001035 -0.000015414 -0.000004910 0.000000483 -0.000005028 -0.000004452 0.000006009 0.000010776 0.000013129 0.000007738 0.000000757 -0.000010378 0.000003185 -0.000007745 -0.000001949 -0.000016822 0.000013978 0.000017245 -0.000009918 -0.000004824 -0.000003074 -0.000001170 0.000001708 -0.000001493 0.000002183 0.000014299 0.000005762 -0.000000540 0.000000822 0.000006229 0.000006081 0.000005733 0.000018895 -0.000004400 -0.000000061 -0.000007552 -0.000005144 -0.000013559 -0.000012894 0.000007963 0.000005095 0.000009020 -0.000001718 -0.000003015 -0.000002916 0.000002388 -0.000009773 -0.000010067 0.000006051 0.000000942 0.000010894 -0.000006488 -0.000004111 -0.000010048 -0.000000836 0.000004643 0.000000139 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5636,-.9316,-1.791;-.291,-1.5788,-1.1107;.2745,-.5932,-2.1671;1.2184,.9846,.7766;-1.8591,.5332,2.0795;-1.9113,.7737,1.125;-1.5882,1.1233,-.5546;-1.2644,.3151,-1.0659;-2.2429,1.2672,2.5672;-2.2121,1.58,-1.1265;1.1973,1.6114,.0345;.2495,1.7208,-.1532;.3247,-2.4626,.3659;-.2124,-3.1409,.785;.509,-1.7968,1.0568;1.7689,.4333,-2.3749;2.6738,.1462,-2.5212;1.7514,.8996,-1.5097;.6756,-.3296,2.1427;-.2455,-.0025,2.2937;1.1126,-.3631,2.9988; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF50 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5636,-.9316,-1.791;-.291,-1.5788,-1.1107;.2745,-.5932,-2.1671;1.2184,.9846,.7766;-1.8591,.5332,2.0795;-1.9113,.7737,1.125;-1.5882,1.1233,-.5546;-1.2644,.3151,-1.0659;-2.2429,1.2672,2.5672;-2.2121,1.58,-1.1265;1.1973,1.6114,.0345;.2495,1.7208,-.1532;.3247,-2.4626,.3659;-.2124,-3.1409,.785;.509,-1.7968,1.0568;1.7689,.4333,-2.3749;2.6738,.1462,-2.5212;1.7514,.8996,-1.5097;.6756,-.3296,2.1427;-.2455,-.0025,2.2937;1.1126,-.3631,2.9988; Optimization 7H2O-solo/ CONF50 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF50/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 3 4 5 5 5 6 7 7 11 11 13 13 15 16 16 19 19 2 3 8 13 16 11 6 9 20 7 8 10 12 18 14 15 19 17 18 20 21 0.9777 0.979 1.6034 1.8277 1.8248 0.9716 0.9858 0.9612 1.7137 1.7458 1.0098 0.9617 0.9724 1.7884 0.9614 0.977 1.8329 0.9606 0.9831 0.989 0.9617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 1 6 6 9 6 6 8 4 4 12 2 2 14 3 3 17 15 15 20 1 1 1 3 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 16 9 20 20 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 104.9166 108.7767 106.2089 159.9282 106.4852 104.3124 123.455 112.7203 123.1718 106.6787 103.961 113.3274 100.3792 120.3495 107.7792 106.1311 128.3665 98.7479 107.0073 105.6989 122.7397 107.3801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 5 1 13 11 5 1 5 1 13 11 5 2 6 8 15 18 20 2 6 8 15 18 20 13 7 7 19 16 19 13 7 7 19 16 19 4 4 4 3 1 1 4 4 4 3 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.5893 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 166.4061 172.5922 170.4452 163.6586 164.2031 178.17 176.9991 178.9702 174.0971 173.8542 177.3954 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 3 3 8 8 2 8 1 1 9 9 20 20 6 6 9 9 4 4 12 12 2 2 14 14 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 13 13 13 13 3 3 16 16 7 7 7 7 19 19 19 19 16 16 16 16 19 19 19 19 6 10 6 10 14 15 14 15 16 16 17 18 8 10 8 10 15 21 15 21 3 17 3 17 20 21 20 21 -13.1855 -154.0956 -124.2086 94.8812 -160.8094 79.3714 89.2383 -30.581 -86.7914 28.3171 131.6122 11.6612 -174.787 -41.9051 55.9488 -171.1692 -65.3504 160.1443 175.8576 41.3523 62.8093 -70.326 -44.502 -177.6373 65.6742 -170.3053 -62.0362 61.9843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00037 0.00057 0.00080 0.00134 0.00194 0.00290 0.00391 0.00509 0.00630 0.00667 0.00819 0.00972 0.01025 0.01263 0.01358 0.01448 0.01519 0.01641 0.01728 0.01815 0.01906 0.01955 0.02027 0.02153 0.02222 0.02264 0.02478 0.02612 0.02766 0.02984 0.03062 0.03960 0.05713 0.06679 0.06856 0.07000 0.07487 0.07809 0.08549 0.10198 0.17044 0.38476 0.43783 0.44543 0.46365 0.46861 0.47675 0.48172 0.48646 0.49341 0.54081 0.54140 0.54207 0.54261 0.54473 0.72308 1.25381 Angle between quadratic step and forces= 78.63 degrees. 1 2 3 0.00179610 0.00000364 0.00000000 0.00000340 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.84766 1.85009 3.02996 3.45376 3.44834 1.83599 1.86284 1.81647 3.23838 3.29906 1.90816 1.81736 1.83760 3.37953 1.81675 1.84633 3.46372 1.81520 1.85775 1.86901 1.81742 1.83114 1.89851 1.85370 2.79127 1.85852 1.82059 2.15470 1.96734 2.14975 1.86189 1.81446 1.97794 1.75195 2.10050 1.88110 1.85234 2.24042 1.72348 1.86763 1.84479 2.14221 1.87414 2.92498 2.90433 3.01230 2.97483 2.85638 2.86588 3.10965 3.08922 3.12362 3.03857 3.03433 3.09613 -0.23013 -2.68948 -2.16785 1.65599 -2.80665 1.38529 1.55750 -0.53374 -1.51480 0.49423 2.29707 0.20353 -3.05061 -0.73138 0.97649 -2.98747 -1.14058 2.79505 3.06929 0.72173 1.09623 -1.22742 -0.77671 -3.10036 1.14623 -2.97239 -1.08274 1.08183 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -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 -0.00002 -0.00003 0.00074 0.00045 0.00041 0.00001 0.00002 -0.00003 0.00004 -0.00038 -0.00014 0.00000 -0.00002 0.00061 0.00000 -0.00006 0.00088 -0.00000 -0.00004 -0.00005 -0.00000 -0.00010 -0.00017 0.00038 -0.00038 0.00028 0.00024 0.00263 -0.00075 0.00019 -0.00000 -0.00009 -0.00044 0.00033 -0.00119 0.00011 -0.00003 0.00012 0.00010 0.00004 -0.00095 0.00093 -0.00004 0.00035 0.00020 -0.00008 -0.00033 0.00014 -0.00043 -0.00017 -0.00080 0.00014 -0.00047 0.00008 0.00059 -0.00059 -0.00010 -0.00057 -0.00009 -0.00096 -0.00020 -0.00139 -0.00063 0.00059 0.00052 -0.00052 -0.00075 0.00576 0.00471 0.00199 0.00093 -0.00236 -0.00256 -0.00491 -0.00511 0.00012 -0.00012 0.00013 -0.00010 0.00088 0.00055 0.00249 0.00216 -0.00002 -0.00003 0.00074 0.00045 0.00041 0.00001 0.00002 -0.00003 0.00004 -0.00038 -0.00014 0.00000 -0.00002 0.00061 0.00000 -0.00006 0.00088 -0.00000 -0.00004 -0.00005 -0.00000 -0.00010 -0.00017 0.00038 -0.00038 0.00028 0.00024 0.00263 -0.00075 0.00019 -0.00000 -0.00009 -0.00044 0.00033 -0.00119 0.00011 -0.00003 0.00012 0.00010 0.00004 -0.00095 0.00093 -0.00004 0.00035 0.00020 -0.00008 -0.00033 0.00014 -0.00043 -0.00017 -0.00080 0.00014 -0.00047 0.00008 0.00059 -0.00059 -0.00010 -0.00057 -0.00009 -0.00096 -0.00020 -0.00139 -0.00063 0.00059 0.00052 -0.00052 -0.00075 0.00576 0.00471 0.00199 0.00093 -0.00236 -0.00256 -0.00491 -0.00511 0.00012 -0.00012 0.00013 -0.00010 0.00088 0.00055 0.00249 0.00216 1.84765 1.85006 3.03071 3.45422 3.44875 1.83600 1.86286 1.81644 3.23842 3.29867 1.90802 1.81737 1.83758 3.38013 1.81676 1.84626 3.46461 1.81520 1.85770 1.86896 1.81742 1.83104 1.89834 1.85408 2.79089 1.85880 1.82084 2.15733 1.96659 2.14995 1.86189 1.81437 1.97750 1.75227 2.09931 1.88121 1.85231 2.24054 1.72358 1.86767 1.84385 2.14314 1.87410 2.92533 2.90454 3.01222 2.97450 2.85652 2.86545 3.10949 3.08842 3.12375 3.03810 3.03441 3.09673 -0.23072 -2.68958 -2.16842 1.65590 -2.80762 1.38509 1.55611 -0.53437 -1.51420 0.49475 2.29655 0.20278 -3.04484 -0.72667 0.97848 -2.98653 -1.14293 2.79249 3.06439 0.71662 1.09635 -1.22754 -0.77657 -3.10046 1.14711 -2.97184 -1.08025 1.08399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.009373 0.001797 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.399443e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.0996116996 21 21 21 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) -0.0177465740 0.000000 0.977741 0.000000 0.979026 1.551540 0.000000 3.666008 3.522877 3.470667 0.000000 4.336424 4.134813 4.884167 3.372376 0.000000 3.636933 3.627395 4.181434 3.156175 0.985773 0.000000 2.607867 3.048487 3.002698 3.109439 2.713025 1.745786 0.000000 1.603388 2.129802 2.098979 3.163472 3.208616 2.330038 1.009753 0.000000 5.162228 5.043467 5.675609 3.907362 0.961236 1.559968 3.193014 3.881231 0.000000 3.076839 3.697115 3.462466 3.968009 3.391070 2.410376 0.961708 1.581738 3.707114 0.000000 3.591626 3.701792 3.249412 0.971564 3.832258 3.399165 2.888638 2.991874 4.285802 3.601819 0.000000 3.221597 3.477938 3.067754 1.531468 3.292655 2.683229 1.973614 2.258553 3.717295 2.650782 0.972414 0.000000 2.790152 1.827654 3.148528 3.584740 4.084152 4.006240 4.167168 3.505779 5.034893 5.000502 4.179502 4.216145 0.000000 3.411788 2.457679 3.929795 4.366560 4.229233 4.280958 4.676691 4.059130 5.170202 5.471746 5.013425 4.972912 0.961384 0.000000 3.163690 2.320652 3.449258 2.884091 3.476077 3.531394 3.939854 3.480092 4.386702 4.855356 3.624152 3.728968 0.977033 1.549451 0.000000 2.764837 3.144776 1.824782 3.246364 5.745829 5.090119 3.880660 3.305766 6.419880 4.326836 2.742279 2.983719 4.240712 5.165804 4.282209 0.000000 3.489345 3.708750 2.535435 3.700845 6.470223 5.891683 4.794439 4.201843 7.163999 5.279459 3.295233 3.736895 4.545226 5.483255 4.611240 0.960565 0.000000 2.965119 3.236210 2.200438 2.349097 5.104212 4.513690 3.480720 3.103856 5.719384 4.039738 1.788368 2.184140 4.105812 5.044614 3.924435 0.983077 1.562541 0.000000 4.167930 3.616477 4.336449 1.971832 2.678282 2.990882 3.809385 3.804527 3.353793 4.761658 2.912728 3.107554 2.798172 3.245759 1.832924 4.710234 5.096197 4.001049 0.000000 4.201084 3.751863 4.529733 2.327942 1.713677 2.177993 3.344201 3.525111 2.382617 4.250923 3.128951 3.033527 3.177049 3.482328 2.306260 5.103343 5.632763 4.389497 0.989035 0.000000 5.106308 4.509471 5.238479 2.601051 3.237166 3.734629 4.704274 4.757268 3.755461 5.643331 3.562612 3.875844 3.458469 3.791110 2.488226 5.471891 5.759072 4.725318 0.961737 1.572065 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.359,.332,-1.5753;-.8758,1.1452,-1.3278;-2.0754,.253,-.9127;.1158,-.3255,1.7159;2.6753,-.7747,-.4335;1.8483,-1.186,-.7779;.2047,-1.6941,-1.0747;-.3967,-.9299,-1.3467;3.283,-1.4965,-.25;-.0221,-2.4384,-1.6399;-.5366,-1.0414,1.6398;-.2734,-1.5137,.8316;.1612,2.4413,-.563;.7797,2.947,-1.0978;.692,2.0214,.1417;-2.9409,-.1922,.6309;-3.4819,.3675,1.1938;-2.1629,-.4698,1.1638;1.5815,.9319,1.317;2.134,.3307,.7589;2.1457,1.2728,2.0173; 1.3394626 0.9386872 0.8582549 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= 238 RedAO= T EigKep= 3.08D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322652365516 -535.322652366 1 5.336127899823e+02 -2.044711771012e+03 5.866944635391e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068007. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.07D+01 1.16D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.43D+00 1.99D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.20D-02 1.38D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.30D-05 7.35D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.34D-08 1.89D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.27D-11 5.90D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.12D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.432 -1.116 61.144 0.258 1.173 58.650 73.698 -1.170 71.902 0.706 2.091 69.602 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1586.800S Mon Apr 24 12:42:48 2023 -19.15004 -19.14062 -19.13422 -19.12794 -19.11310 -19.11274 -19.10386 -1.04397 -1.02956 -1.02148 -1.01565 -1.00758 -0.99758 -0.98638 -0.57092 -0.55431 -0.54470 -0.54227 -0.53390 -0.52021 -0.51349 -0.44753 -0.43270 -0.41025 -0.40162 -0.39023 -0.38426 -0.36093 -0.34502 -0.33731 -0.33230 -0.32401 -0.31536 -0.30524 -0.30245 -0.00678 0.02625 0.03365 0.04537 0.05391 0.08976 0.10491 0.10756 0.11654 0.12283 0.13013 0.13602 0.14848 0.15260 0.16229 0.17236 0.17704 0.17733 0.19002 0.20563 0.21048 0.21443 0.22273 0.23507 0.24628 0.24997 0.25492 0.26120 0.26285 0.27231 0.27881 0.28414 0.28994 0.29589 0.32071 0.34052 0.35297 0.36386 0.36814 0.42479 0.43451 0.47215 0.48872 0.50493 0.51469 0.53366 0.54014 0.55431 0.56770 0.57083 0.57897 0.59855 0.61581 0.62256 0.63284 0.64616 0.90836 0.92462 0.95331 0.96811 0.98503 0.99690 1.00707 1.01448 1.02025 1.03202 1.03551 1.04288 1.04698 1.05658 1.06242 1.08227 1.08475 1.08573 1.09477 1.10673 1.12930 1.21272 1.22954 1.24495 1.26134 1.27052 1.27967 1.29782 1.31813 1.32393 1.34027 1.36070 1.37381 1.38972 1.40224 1.42243 1.44785 1.45714 1.47187 1.49542 1.52476 1.53679 1.56048 1.58524 1.60121 1.61756 1.64226 1.66256 1.68191 1.70129 1.71638 1.74177 1.77726 1.78458 1.83341 1.85467 2.00314 2.01471 2.02606 2.03148 2.04062 2.18021 2.23298 2.25305 2.29118 2.29877 2.30759 2.33741 2.35114 2.41883 2.46691 2.47192 2.49138 2.50597 2.52124 2.61030 2.66261 2.67498 2.69044 2.70638 2.73716 2.75647 2.78954 2.83177 3.06352 3.06761 3.09445 3.09698 3.11920 3.12491 3.12721 3.13579 3.14951 3.15864 3.16300 3.17959 3.19372 3.24244 3.28947 3.29330 3.30505 3.32150 3.32400 3.35351 3.37537 3.66178 3.67250 3.69591 3.71264 3.71989 3.74437 3.77482 3.88299 3.89194 3.89599 3.91862 3.92841 3.93583 3.94209 4.95812 4.98725 4.98933 5.00478 5.01712 5.02310 5.06403 5.35517 5.37270 5.38674 5.39588 5.41694 5.44147 5.49310 5.62924 5.65196 5.66061 5.66697 5.68430 5.69691 5.72083 49.85330 49.86959 49.89217 49.90093 49.90819 49.93828 49.96733 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.684243 0.376320 0.366244 0.336643 -0.655377 0.387768 -0.771441 0.422972 0.274468 0.298212 -0.610713 0.310541 -0.643927 0.264144 0.375296 -0.663004 0.270326 0.371832 -0.724509 0.397469 0.300979 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.058322 0.006859 -0.050257 0.036470 -0.004487 -0.020845 -0.026061 0.00000 1.60329608e+00 2.96168993e-02 3.89366585e-01 6.54319305e+01 -1.11577055e+00 6.11442075e+01 2.58355772e-01 1.17268968e+00 5.86504879e+01 -3.8134 -2.9241 0.0009 0.0013 0.0014 3.3490 39.5356 45.4978 54.7565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5291 45.4946 54.7561 66.2341 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0.539744e+00 -0.267812 -0.616660 21 0.446971e+00 -0.349720 -0.805261 22 0.405268e+00 -0.392258 -0.903207 23 0.384796e+00 -0.414770 -0.955043 24 0.324552e+00 -0.488716 -1.125309 25 0.277596e+00 -0.556587 -1.281588 26 0.260223e+00 -0.584654 -1.346215 27 0.257563e+00 -0.589117 -1.356491 0.203604e+07 6.308787 14.526519 1 0.575822e+01 0.760289 1.750629 2 0.507321e+01 0.705283 1.623974 3 0.430650e+01 0.634124 1.460125 4 0.365526e+01 0.562918 1.296168 5 0.303374e+01 0.481978 1.109796 6 0.255526e+01 0.407434 0.938152 7 0.189692e+01 0.278049 0.640231 8 0.173049e+01 0.238169 0.548404 9 0.164875e+01 0.217156 0.500020 10 0.157601e+01 0.197560 0.454898 11 0.154593e+01 0.189191 0.435628 12 0.149812e+01 0.175547 0.404211 13 0.148499e+01 0.171724 0.395410 14 0.145151e+01 0.161821 0.372607 15 0.142319e+01 0.153264 0.352903 16 0.140201e+01 0.146753 0.337910 17 0.134661e+01 0.129241 0.297589 18 0.131381e+01 0.118534 0.272934 19 0.124491e+01 0.095137 0.219062 20 0.123575e+01 0.091930 0.211676 21 0.117066e+01 0.068430 0.157567 22 0.114362e+01 0.058280 0.134196 23 0.113093e+01 0.053434 0.123037 24 0.109610e+01 0.039850 0.091758 25 0.107189e+01 0.030151 0.069425 26 0.106366e+01 0.026804 0.061719 27 0.106244e+01 0.026304 0.060568 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.835476e+06 5.921934 13.635757 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0752 0.0753 0.9897 4.1943 -40.8151 -39.9048 -47.4704 -2.2455 0.1904 7.2759 1.9150 2.8253 -4.7403 -2.2455 0.1904 7.2759 23.2484 -11.2145 7.6869 25.1227 6.3860 31.0159 10.9809 10.3565 -21.3891 -4.6080 -776.4281 -464.6225 -426.9479 -97.0254 -8.9087 22.7005 14.2784 3.9261 46.3548 -190.6496 -190.6816 -124.0418 30.1792 -2.0767 15.9109 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3226524 2.505E-9 7.768E-6 0.1759082 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5636,-.9316,-1.791;-.291,-1.5788,-1.1107;.2745,-.5932,-2.1671;1.2184,.9846,.7766;-1.8591,.5332,2.0795;-1.9113,.7737,1.125;-1.5882,1.1233,-.5546;-1.2644,.3151,-1.0659;-2.2429,1.2672,2.5672;-2.2121,1.58,-1.1265;1.1973,1.6114,.0345;.2495,1.7208,-.1532;.3247,-2.4626,.3659;-.2124,-3.1409,.785;.509,-1.7968,1.0568;1.7689,.4333,-2.3749;2.6738,.1462,-2.5212;1.7514,.8996,-1.5097;.6756,-.3296,2.1427;-.2455,-.0025,2.2937;1.1126,-.3631,2.9988; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5636,-.9316,-1.791;-.291,-1.5788,-1.1107;.2745,-.5932,-2.1671;1.2184,.9846,.7766;-1.8591,.5332,2.0795;-1.9113,.7737,1.125;-1.5882,1.1233,-.5546;-1.2644,.3151,-1.0659;-2.2429,1.2672,2.5672;-2.2121,1.58,-1.1265;1.1973,1.6114,.0345;.2495,1.7208,-.1532;.3247,-2.4626,.3659;-.2124,-3.1409,.785;.509,-1.7968,1.0568;1.7689,.4333,-2.3749;2.6738,.1462,-2.5212;1.7514,.8996,-1.5097;.6756,-.3296,2.1427;-.2455,-.0025,2.2937;1.1126,-.3631,2.9988; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF50 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.0996116996 21 21 21 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) -0.0177465740 0.000000 0.977741 0.000000 0.979026 1.551540 0.000000 3.666008 3.522877 3.470667 0.000000 4.336424 4.134813 4.884167 3.372376 0.000000 3.636933 3.627395 4.181434 3.156175 0.985773 0.000000 2.607867 3.048487 3.002698 3.109439 2.713025 1.745786 0.000000 1.603388 2.129802 2.098979 3.163472 3.208616 2.330038 1.009753 0.000000 5.162228 5.043467 5.675609 3.907362 0.961236 1.559968 3.193014 3.881231 0.000000 3.076839 3.697115 3.462466 3.968009 3.391070 2.410376 0.961708 1.581738 3.707114 0.000000 3.591626 3.701792 3.249412 0.971564 3.832258 3.399165 2.888638 2.991874 4.285802 3.601819 0.000000 3.221597 3.477938 3.067754 1.531468 3.292655 2.683229 1.973614 2.258553 3.717295 2.650782 0.972414 0.000000 2.790152 1.827654 3.148528 3.584740 4.084152 4.006240 4.167168 3.505779 5.034893 5.000502 4.179502 4.216145 0.000000 3.411788 2.457679 3.929795 4.366560 4.229233 4.280958 4.676691 4.059130 5.170202 5.471746 5.013425 4.972912 0.961384 0.000000 3.163690 2.320652 3.449258 2.884091 3.476077 3.531394 3.939854 3.480092 4.386702 4.855356 3.624152 3.728968 0.977033 1.549451 0.000000 2.764837 3.144776 1.824782 3.246364 5.745829 5.090119 3.880660 3.305766 6.419880 4.326836 2.742279 2.983719 4.240712 5.165804 4.282209 0.000000 3.489345 3.708750 2.535435 3.700845 6.470223 5.891683 4.794439 4.201843 7.163999 5.279459 3.295233 3.736895 4.545226 5.483255 4.611240 0.960565 0.000000 2.965119 3.236210 2.200438 2.349097 5.104212 4.513690 3.480720 3.103856 5.719384 4.039738 1.788368 2.184140 4.105812 5.044614 3.924435 0.983077 1.562541 0.000000 4.167930 3.616477 4.336449 1.971832 2.678282 2.990882 3.809385 3.804527 3.353793 4.761658 2.912728 3.107554 2.798172 3.245759 1.832924 4.710234 5.096197 4.001049 0.000000 4.201084 3.751863 4.529733 2.327942 1.713677 2.177993 3.344201 3.525111 2.382617 4.250923 3.128951 3.033527 3.177049 3.482328 2.306260 5.103343 5.632763 4.389497 0.989035 0.000000 5.106308 4.509471 5.238479 2.601051 3.237166 3.734629 4.704274 4.757268 3.755461 5.643331 3.562612 3.875844 3.458469 3.791110 2.488226 5.471891 5.759072 4.725318 0.961737 1.572065 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.359,.332,-1.5753;-.8758,1.1452,-1.3278;-2.0754,.253,-.9127;.1158,-.3255,1.7159;2.6753,-.7747,-.4335;1.8483,-1.186,-.7779;.2047,-1.6941,-1.0747;-.3967,-.9299,-1.3467;3.283,-1.4965,-.25;-.0221,-2.4384,-1.6399;-.5366,-1.0414,1.6398;-.2734,-1.5137,.8316;.1612,2.4413,-.563;.7797,2.947,-1.0978;.692,2.0214,.1417;-2.9409,-.1922,.6309;-3.4819,.3675,1.1938;-2.1629,-.4698,1.1638;1.5815,.9319,1.317;2.134,.3307,.7589;2.1457,1.2728,2.0173; 1.3394626 0.9386872 0.8582549 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= 238 RedAO= T EigKep= 3.08D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322652365531 -535.322652366 1 5.336127966030e+02 -2.044711773746e+03 5.866944596516e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT25S Mon Apr 24 12:42:51 2023 -19.15004 -19.14062 -19.13422 -19.12794 -19.11310 -19.11274 -19.10386 -1.04397 -1.02956 -1.02148 -1.01565 -1.00758 -0.99758 -0.98638 -0.57092 -0.55431 -0.54470 -0.54227 -0.53390 -0.52021 -0.51349 -0.44753 -0.43270 -0.41025 -0.40162 -0.39023 -0.38426 -0.36093 -0.34502 -0.33731 -0.33230 -0.32402 -0.31536 -0.30524 -0.30245 -0.00678 0.02625 0.03365 0.04537 0.05391 0.08976 0.10491 0.10756 0.11654 0.12283 0.13013 0.13602 0.14848 0.15260 0.16229 0.17236 0.17704 0.17733 0.19002 0.20563 0.21048 0.21443 0.22273 0.23507 0.24628 0.24997 0.25492 0.26120 0.26285 0.27231 0.27881 0.28414 0.28994 0.29589 0.32071 0.34052 0.35297 0.36386 0.36814 0.42479 0.43451 0.47215 0.48872 0.50493 0.51469 0.53366 0.54014 0.55431 0.56770 0.57083 0.57897 0.59855 0.61581 0.62256 0.63284 0.64616 0.90836 0.92462 0.95331 0.96811 0.98503 0.99690 1.00707 1.01448 1.02025 1.03202 1.03551 1.04288 1.04698 1.05658 1.06242 1.08227 1.08475 1.08573 1.09477 1.10673 1.12930 1.21272 1.22954 1.24495 1.26134 1.27052 1.27967 1.29782 1.31813 1.32393 1.34027 1.36070 1.37381 1.38972 1.40224 1.42243 1.44785 1.45714 1.47187 1.49542 1.52476 1.53679 1.56048 1.58524 1.60121 1.61756 1.64226 1.66256 1.68191 1.70129 1.71638 1.74177 1.77726 1.78458 1.83341 1.85467 2.00314 2.01471 2.02606 2.03148 2.04062 2.18021 2.23298 2.25305 2.29118 2.29877 2.30759 2.33741 2.35114 2.41883 2.46691 2.47192 2.49138 2.50597 2.52124 2.61030 2.66261 2.67498 2.69044 2.70638 2.73716 2.75647 2.78954 2.83177 3.06352 3.06761 3.09445 3.09698 3.11920 3.12491 3.12721 3.13579 3.14951 3.15864 3.16300 3.17959 3.19372 3.24244 3.28947 3.29330 3.30505 3.32150 3.32400 3.35351 3.37537 3.66178 3.67250 3.69590 3.71264 3.71989 3.74437 3.77482 3.88299 3.89194 3.89599 3.91862 3.92841 3.93583 3.94209 4.95812 4.98725 4.98933 5.00478 5.01712 5.02310 5.06403 5.35517 5.37270 5.38674 5.39588 5.41694 5.44147 5.49310 5.62924 5.65196 5.66061 5.66697 5.68430 5.69691 5.72083 49.85330 49.86959 49.89217 49.90093 49.90819 49.93828 49.96733 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.684243 0.376320 0.366245 0.336643 -0.655377 0.387768 -0.771441 0.422972 0.274468 0.298212 -0.610714 0.310541 -0.643927 0.264144 0.375296 -0.663004 0.270327 0.371832 -0.724509 0.397469 0.300979 -0.00000 4.0752 0.0753 0.9897 4.1943 -40.8151 -39.9048 -47.4704 -2.2455 0.1904 7.2759 1.9150 2.8253 -4.7403 -2.2455 0.1904 7.2759 23.2484 -11.2145 7.6869 25.1227 6.3860 31.0159 10.9809 10.3565 -21.3891 -4.6080 -776.4280 -464.6225 -426.9478 -97.0254 -8.9088 22.7004 14.2784 3.9260 46.3548 -190.6495 -190.6815 -124.0418 30.1791 -2.0767 15.9109 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3226524 RMSD=3.222e-09 Dipole=-0.3999268,0.1260611,1.5959984 Quadrupole=1.7998924,-2.7677239,0.9678315,-5.8321663,-0.3570961,-1.1998874 PG=C01 [X(H14O7)] 0 -0.5636208518 -0.9315756497 -1.7909604719 0 -0.2909831947 -1.5787536316 -1.1106610968 0 0.2745168304 -0.5931587195 -2.1671126677 0 1.2184456037 0.984567805 0.7765771704 0 -1.8591304167 0.5331779731 2.0795333419 0 -1.9113467181 0.7737485852 1.1249928599 0 -1.588197064 1.1233444817 -0.554627663 0 -1.2643929148 0.3150599915 -1.0659279522 0 -2.2429365824 1.2672265557 2.567222727 0 -2.212106463 1.5799948307 -1.126545072 0 1.1972927793 1.6113586779 0.0345375181 0 0.2494648394 1.7208161802 -0.1531590728 0 0.3246814919 -2.4625846523 0.3658611175 0 -0.2123729893 -3.1409059224 0.7850411235 0 0.5090260174 -1.7968322885 1.0567914656 0 1.7688590943 0.4332818838 -2.3749320093 0 2.6737695262 0.146185739 -2.5212102483 0 1.7514498148 0.8996148383 -1.509674852 0 0.6755808075 -0.3296339523 2.1427005258 0 -0.2454986152 -0.0025423654 2.2937432224 0 1.1125687489 -0.3630590806 2.9987742632 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5636,-.9316,-1.791;-.291,-1.5788,-1.1107;.2745,-.5932,-2.1671;1.2184,.9846,.7766;-1.8591,.5332,2.0795;-1.9113,.7737,1.125;-1.5882,1.1233,-.5546;-1.2644,.3151,-1.0659;-2.2429,1.2672,2.5672;-2.2121,1.58,-1.1265;1.1973,1.6114,.0345;.2495,1.7208,-.1532;.3247,-2.4626,.3659;-.2124,-3.1409,.785;.509,-1.7968,1.0568;1.7689,.4333,-2.3749;2.6738,.1462,-2.5212;1.7514,.8996,-1.5097;.6756,-.3296,2.1427;-.2455,-.0025,2.2937;1.1126,-.3631,2.9988; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF50 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 389.0996116996 21 21 21 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) -0.0177465740 0.000000 0.977741 0.000000 0.979026 1.551540 0.000000 3.666008 3.522877 3.470667 0.000000 4.336424 4.134813 4.884167 3.372376 0.000000 3.636933 3.627395 4.181434 3.156175 0.985773 0.000000 2.607867 3.048487 3.002698 3.109439 2.713025 1.745786 0.000000 1.603388 2.129802 2.098979 3.163472 3.208616 2.330038 1.009753 0.000000 5.162228 5.043467 5.675609 3.907362 0.961236 1.559968 3.193014 3.881231 0.000000 3.076839 3.697115 3.462466 3.968009 3.391070 2.410376 0.961708 1.581738 3.707114 0.000000 3.591626 3.701792 3.249412 0.971564 3.832258 3.399165 2.888638 2.991874 4.285802 3.601819 0.000000 3.221597 3.477938 3.067754 1.531468 3.292655 2.683229 1.973614 2.258553 3.717295 2.650782 0.972414 0.000000 2.790152 1.827654 3.148528 3.584740 4.084152 4.006240 4.167168 3.505779 5.034893 5.000502 4.179502 4.216145 0.000000 3.411788 2.457679 3.929795 4.366560 4.229233 4.280958 4.676691 4.059130 5.170202 5.471746 5.013425 4.972912 0.961384 0.000000 3.163690 2.320652 3.449258 2.884091 3.476077 3.531394 3.939854 3.480092 4.386702 4.855356 3.624152 3.728968 0.977033 1.549451 0.000000 2.764837 3.144776 1.824782 3.246364 5.745829 5.090119 3.880660 3.305766 6.419880 4.326836 2.742279 2.983719 4.240712 5.165804 4.282209 0.000000 3.489345 3.708750 2.535435 3.700845 6.470223 5.891683 4.794439 4.201843 7.163999 5.279459 3.295233 3.736895 4.545226 5.483255 4.611240 0.960565 0.000000 2.965119 3.236210 2.200438 2.349097 5.104212 4.513690 3.480720 3.103856 5.719384 4.039738 1.788368 2.184140 4.105812 5.044614 3.924435 0.983077 1.562541 0.000000 4.167930 3.616477 4.336449 1.971832 2.678282 2.990882 3.809385 3.804527 3.353793 4.761658 2.912728 3.107554 2.798172 3.245759 1.832924 4.710234 5.096197 4.001049 0.000000 4.201084 3.751863 4.529733 2.327942 1.713677 2.177993 3.344201 3.525111 2.382617 4.250923 3.128951 3.033527 3.177049 3.482328 2.306260 5.103343 5.632763 4.389497 0.989035 0.000000 5.106308 4.509471 5.238479 2.601051 3.237166 3.734629 4.704274 4.757268 3.755461 5.643331 3.562612 3.875844 3.458469 3.791110 2.488226 5.471891 5.759072 4.725318 0.961737 1.572065 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.359,.332,-1.5753;-.8758,1.1452,-1.3278;-2.0754,.253,-.9127;.1158,-.3255,1.7159;2.6753,-.7747,-.4335;1.8483,-1.186,-.7779;.2047,-1.6941,-1.0747;-.3967,-.9299,-1.3467;3.283,-1.4965,-.25;-.0221,-2.4384,-1.6399;-.5366,-1.0414,1.6398;-.2734,-1.5137,.8316;.1612,2.4413,-.563;.7797,2.947,-1.0978;.692,2.0214,.1417;-2.9409,-.1922,.6309;-3.4819,.3675,1.1938;-2.1629,-.4698,1.1638;1.5815,.9319,1.317;2.134,.3307,.7589;2.1457,1.2728,2.0173; 1.3394626 0.9386872 0.8582549 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= 238 RedAO= T EigKep= 3.08D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.322652365531 -535.322652366 1 5.336127966030e+02 -2.044711773746e+03 5.866944596516e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.3213 169.35 0.0451 0.000 34 36 0.41221 35 36 0.56037 -535.053598284 2 Singlet-A 7.3438 168.83 0.0046 0.000 33 36 -0.18364 34 36 0.53646 35 36 -0.39779 3 Singlet-A 7.6315 162.46 0.0237 0.000 32 36 0.10661 33 36 0.64547 33 38 -0.11019 34 36 0.13964 4 Singlet-A 7.7238 160.52 0.0437 0.000 32 36 0.65212 32 37 0.12785 32 39 0.12449 33 36 -0.11330 5 Singlet-A 7.8308 158.33 0.0176 0.000 30 36 -0.29639 30 38 -0.10175 31 36 0.60391 31 37 -0.10713 6 Singlet-A 8.0055 154.87 0.0328 0.000 29 36 0.20789 30 36 0.57055 31 36 0.26577 31 37 -0.15598 7 Singlet-A 8.1487 152.15 0.1340 0.000 29 36 0.62201 30 36 -0.18163 30 37 0.13769 8 Singlet-A 8.1622 151.90 0.0231 0.000 33 36 -0.13495 33 38 -0.14958 33 39 -0.11482 33 40 -0.11317 34 36 -0.10655 34 38 -0.31753 34 39 -0.17973 34 40 -0.14530 35 36 0.11054 35 38 0.40348 35 39 0.18381 35 40 0.15744 9 Singlet-A 8.2215 150.80 0.0145 0.000 32 36 -0.10235 34 37 0.28227 35 37 0.61486 35 40 -0.10410 10 Singlet-A 8.3201 149.02 0.0054 0.000 33 37 -0.19093 34 37 0.59386 35 37 -0.24100 35 38 0.13105 11 Singlet-A 8.4036 147.54 0.0234 0.000 34 37 -0.12557 34 38 0.43641 35 38 0.48148 12 Singlet-A 8.5687 144.70 0.0122 0.000 28 36 -0.11802 32 36 -0.15220 32 37 0.29363 32 38 -0.18342 32 39 0.26776 33 38 -0.28456 34 38 0.22388 34 39 0.12079 35 39 0.29732 13 Singlet-A 8.6032 144.11 0.0048 0.000 32 38 -0.10570 32 39 0.11077 33 37 0.58337 33 38 0.18852 34 37 0.14845 35 37 -0.15785 14 Singlet-A 8.6654 143.08 0.0154 0.000 28 36 -0.19163 32 37 0.27714 32 38 -0.13654 32 39 0.16590 33 37 -0.24551 33 38 0.33696 33 39 0.17207 33 40 0.10105 34 38 -0.22786 35 38 0.14449 35 39 -0.12267 15 Singlet-A 8.7526 141.65 0.0071 0.000 28 36 0.22254 31 37 0.23010 32 37 -0.16784 33 37 -0.15140 33 38 0.27042 33 39 0.10520 34 39 0.16610 35 39 0.44349 16 Singlet-A 8.7636 141.48 0.0115 0.000 30 38 0.11871 30 40 -0.13573 31 36 0.16787 31 37 0.54869 31 40 -0.11690 35 39 -0.19557 17 Singlet-A 8.8172 140.62 0.0006 0.000 28 36 0.35059 30 37 -0.31157 31 38 -0.12529 31 40 0.10545 32 38 -0.13414 32 39 0.13281 33 38 -0.13420 34 38 -0.10071 34 39 0.23657 35 39 -0.22431 18 Singlet-A 8.8291 140.43 0.0133 0.000 28 36 -0.32078 32 38 0.14955 32 39 -0.11828 33 38 -0.11339 34 38 -0.22205 34 39 0.49525 34 40 0.11847 19 Singlet-A 8.8732 139.73 0.0175 0.000 28 36 0.28798 29 36 -0.10862 30 36 0.12473 30 37 0.42796 31 38 0.21630 31 40 -0.16915 32 38 -0.11030 34 39 0.18547 35 39 -0.12634 20 Singlet-A 8.9106 139.14 0.0089 0.000 28 36 0.20797 32 37 0.46853 32 38 0.35235 32 39 -0.18000 35 40 0.19973 PT1452.500S Mon Apr 24 12:45:53 2023 -19.15004 -19.14062 -19.13422 -19.12794 -19.11310 -19.11274 -19.10386 -1.04397 -1.02956 -1.02148 -1.01565 -1.00758 -0.99758 -0.98638 -0.57092 -0.55431 -0.54470 -0.54227 -0.53390 -0.52021 -0.51349 -0.44753 -0.43270 -0.41025 -0.40162 -0.39023 -0.38426 -0.36093 -0.34502 -0.33731 -0.33230 -0.32402 -0.31536 -0.30524 -0.30245 -0.00678 0.02625 0.03365 0.04537 0.05391 0.08976 0.10491 0.10756 0.11654 0.12283 0.13013 0.13602 0.14848 0.15260 0.16229 0.17236 0.17704 0.17733 0.19002 0.20563 0.21048 0.21443 0.22273 0.23507 0.24628 0.24997 0.25492 0.26120 0.26285 0.27231 0.27881 0.28414 0.28994 0.29589 0.32071 0.34052 0.35297 0.36386 0.36814 0.42479 0.43451 0.47215 0.48872 0.50493 0.51469 0.53366 0.54014 0.55431 0.56770 0.57083 0.57897 0.59855 0.61581 0.62256 0.63284 0.64616 0.90836 0.92462 0.95331 0.96811 0.98503 0.99690 1.00707 1.01448 1.02025 1.03202 1.03551 1.04288 1.04698 1.05658 1.06242 1.08227 1.08475 1.08573 1.09477 1.10673 1.12930 1.21272 1.22954 1.24495 1.26134 1.27052 1.27967 1.29782 1.31813 1.32393 1.34027 1.36070 1.37381 1.38972 1.40224 1.42243 1.44785 1.45714 1.47187 1.49542 1.52476 1.53679 1.56048 1.58524 1.60121 1.61756 1.64226 1.66256 1.68191 1.70129 1.71638 1.74177 1.77726 1.78458 1.83341 1.85467 2.00314 2.01471 2.02606 2.03148 2.04062 2.18021 2.23298 2.25305 2.29118 2.29877 2.30759 2.33741 2.35114 2.41883 2.46691 2.47192 2.49138 2.50597 2.52124 2.61030 2.66261 2.67498 2.69044 2.70638 2.73716 2.75647 2.78954 2.83177 3.06352 3.06761 3.09445 3.09698 3.11920 3.12491 3.12721 3.13579 3.14951 3.15864 3.16300 3.17959 3.19372 3.24244 3.28947 3.29330 3.30505 3.32150 3.32400 3.35351 3.37537 3.66178 3.67250 3.69590 3.71264 3.71989 3.74437 3.77482 3.88299 3.89194 3.89599 3.91862 3.92841 3.93583 3.94209 4.95812 4.98725 4.98933 5.00478 5.01712 5.02310 5.06403 5.35517 5.37270 5.38674 5.39588 5.41694 5.44147 5.49310 5.62924 5.65196 5.66061 5.66697 5.68430 5.69691 5.72083 49.85330 49.86959 49.89217 49.90093 49.90819 49.93828 49.96733 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.684243 0.376320 0.366245 0.336643 -0.655377 0.387768 -0.771441 0.422972 0.274468 0.298212 -0.610714 0.310541 -0.643927 0.264144 0.375296 -0.663004 0.270327 0.371832 -0.724509 0.397469 0.300979 0.00000 4.0752 0.0753 0.9897 4.1943 -40.8151 -39.9048 -47.4704 -2.2455 0.1904 7.2759 1.9150 2.8253 -4.7403 -2.2455 0.1904 7.2759 23.2484 -11.2145 7.6869 25.1227 6.3860 31.0159 10.9809 10.3565 -21.3891 -4.6080 -776.4280 -464.6225 -426.9478 -97.0254 -8.9088 22.7004 14.2784 3.9260 46.3548 -190.6495 -190.6815 -124.0418 30.1791 -2.0767 15.9109 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3226524 RMSD=3.222e-09 PG=C01 [X(H14O7)] 0 -0.5636208518 -0.9315756497 -1.7909604719 0 -0.2909831947 -1.5787536316 -1.1106610968 0 0.2745168304 -0.5931587195 -2.1671126677 0 1.2184456037 0.984567805 0.7765771704 0 -1.8591304167 0.5331779731 2.0795333419 0 -1.9113467181 0.7737485852 1.1249928599 0 -1.588197064 1.1233444817 -0.554627663 0 -1.2643929148 0.3150599915 -1.0659279522 0 -2.2429365824 1.2672265557 2.567222727 0 -2.212106463 1.5799948307 -1.126545072 0 1.1972927793 1.6113586779 0.0345375181 0 0.2494648394 1.7208161802 -0.1531590728 0 0.3246814919 -2.4625846523 0.3658611175 0 -0.2123729893 -3.1409059224 0.7850411235 0 0.5090260174 -1.7968322885 1.0567914656 0 1.7688590943 0.4332818838 -2.3749320093 0 2.6737695262 0.146185739 -2.5212102483 0 1.7514498148 0.8996148383 -1.509674852 0 0.6755808075 -0.3296339523 2.1427005258 0 -0.2454986152 -0.0025423654 2.2937432224 0 1.1125687489 -0.3630590806 2.9987742632 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5636,-.9316,-1.791;-.291,-1.5788,-1.1107;.2745,-.5932,-2.1671;1.2184,.9846,.7766;-1.8591,.5332,2.0795;-1.9113,.7737,1.125;-1.5882,1.1233,-.5546;-1.2644,.3151,-1.0659;-2.2429,1.2672,2.5672;-2.2121,1.58,-1.1265;1.1973,1.6114,.0345;.2495,1.7208,-.1532;.3247,-2.4626,.3659;-.2124,-3.1409,.785;.509,-1.7968,1.0568;1.7689,.4333,-2.3749;2.6738,.1462,-2.5212;1.7514,.8996,-1.5097;.6756,-.3296,2.1427;-.2455,-.0025,2.2937;1.1126,-.3631,2.9988; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF50 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 389.0996116996 21 21 21 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) -0.0177465740 0.000000 0.977741 0.000000 0.979026 1.551540 0.000000 3.666008 3.522877 3.470667 0.000000 4.336424 4.134813 4.884167 3.372376 0.000000 3.636933 3.627395 4.181434 3.156175 0.985773 0.000000 2.607867 3.048487 3.002698 3.109439 2.713025 1.745786 0.000000 1.603388 2.129802 2.098979 3.163472 3.208616 2.330038 1.009753 0.000000 5.162228 5.043467 5.675609 3.907362 0.961236 1.559968 3.193014 3.881231 0.000000 3.076839 3.697115 3.462466 3.968009 3.391070 2.410376 0.961708 1.581738 3.707114 0.000000 3.591626 3.701792 3.249412 0.971564 3.832258 3.399165 2.888638 2.991874 4.285802 3.601819 0.000000 3.221597 3.477938 3.067754 1.531468 3.292655 2.683229 1.973614 2.258553 3.717295 2.650782 0.972414 0.000000 2.790152 1.827654 3.148528 3.584740 4.084152 4.006240 4.167168 3.505779 5.034893 5.000502 4.179502 4.216145 0.000000 3.411788 2.457679 3.929795 4.366560 4.229233 4.280958 4.676691 4.059130 5.170202 5.471746 5.013425 4.972912 0.961384 0.000000 3.163690 2.320652 3.449258 2.884091 3.476077 3.531394 3.939854 3.480092 4.386702 4.855356 3.624152 3.728968 0.977033 1.549451 0.000000 2.764837 3.144776 1.824782 3.246364 5.745829 5.090119 3.880660 3.305766 6.419880 4.326836 2.742279 2.983719 4.240712 5.165804 4.282209 0.000000 3.489345 3.708750 2.535435 3.700845 6.470223 5.891683 4.794439 4.201843 7.163999 5.279459 3.295233 3.736895 4.545226 5.483255 4.611240 0.960565 0.000000 2.965119 3.236210 2.200438 2.349097 5.104212 4.513690 3.480720 3.103856 5.719384 4.039738 1.788368 2.184140 4.105812 5.044614 3.924435 0.983077 1.562541 0.000000 4.167930 3.616477 4.336449 1.971832 2.678282 2.990882 3.809385 3.804527 3.353793 4.761658 2.912728 3.107554 2.798172 3.245759 1.832924 4.710234 5.096197 4.001049 0.000000 4.201084 3.751863 4.529733 2.327942 1.713677 2.177993 3.344201 3.525111 2.382617 4.250923 3.128951 3.033527 3.177049 3.482328 2.306260 5.103343 5.632763 4.389497 0.989035 0.000000 5.106308 4.509471 5.238479 2.601051 3.237166 3.734629 4.704274 4.757268 3.755461 5.643331 3.562612 3.875844 3.458469 3.791110 2.488226 5.471891 5.759072 4.725318 0.961737 1.572065 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.359,.332,-1.5753;-.8758,1.1452,-1.3278;-2.0754,.253,-.9127;.1158,-.3255,1.7159;2.6753,-.7747,-.4335;1.8483,-1.186,-.7779;.2047,-1.6941,-1.0747;-.3967,-.9299,-1.3467;3.283,-1.4965,-.25;-.0221,-2.4384,-1.6399;-.5366,-1.0414,1.6398;-.2734,-1.5137,.8316;.1612,2.4413,-.563;.7797,2.947,-1.0978;.692,2.0214,.1417;-2.9409,-.1922,.6309;-3.4819,.3675,1.1938;-2.1629,-.4698,1.1638;1.5815,.9319,1.317;2.134,.3307,.7589;2.1457,1.2728,2.0173; 1.3394626 0.9386872 0.8582549 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= 399 RedAO= T EigKep= 1.78D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.328385357616 -535.344506032408 -0.016120674792 -535.344612897444 -0.000106865036 -535.344673709288 -0.000060811843 -535.344688331718 -0.000014622431 -535.344688516143 -0.000000184425 -535.344688569801 -0.000000053658 -535.344688573636 -0.000000003835 -535.344688573687 -0.000000000051 -535.344688574 9 5.335521184916e+02 -2.044784120005e+03 5.868054478147e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT488.700S Mon Apr 24 12:46:55 2023 -19.14793 -19.13913 -19.13239 -19.12731 -19.11273 -19.11217 -19.10366 -1.04107 -1.02684 -1.01917 -1.01340 -1.00555 -0.99569 -0.98473 -0.56786 -0.55148 -0.54203 -0.54022 -0.53203 -0.51837 -0.51204 -0.44627 -0.43191 -0.40975 -0.40098 -0.39000 -0.38447 -0.36132 -0.34384 -0.33631 -0.33117 -0.32390 -0.31514 -0.30532 -0.30284 -0.00696 0.02556 0.03287 0.04453 0.05330 0.08893 0.10368 0.10750 0.11623 0.12276 0.12971 0.13587 0.14755 0.15184 0.16102 0.17103 0.17530 0.17562 0.18810 0.20165 0.20795 0.21321 0.21804 0.23102 0.24262 0.24582 0.25058 0.25869 0.25990 0.27080 0.27319 0.27862 0.28696 0.29414 0.31559 0.33593 0.34477 0.35154 0.36294 0.40518 0.42341 0.44669 0.46257 0.48248 0.49206 0.49330 0.50164 0.51447 0.52338 0.54044 0.54212 0.55208 0.55912 0.56921 0.58058 0.59580 0.61353 0.62340 0.63453 0.65278 0.66708 0.68131 0.68368 0.70475 0.72105 0.74974 0.75647 0.76445 0.78413 0.79062 0.80747 0.81510 0.83406 0.83719 0.84369 0.85234 0.86345 0.87371 0.88136 0.89067 0.89988 0.91668 0.92669 0.93216 0.94532 0.94654 0.95772 0.96866 0.97878 0.99537 0.99710 1.00880 1.02028 1.02693 1.03234 1.04924 1.06917 1.07111 1.07812 1.08633 1.09116 1.11141 1.11624 1.12472 1.14396 1.15310 1.15732 1.17293 1.18151 1.19607 1.20799 1.21252 1.22770 1.24479 1.26736 1.27329 1.28135 1.30041 1.30301 1.31501 1.33001 1.34508 1.35925 1.37475 1.38282 1.41106 1.41179 1.43286 1.45398 1.48716 1.50503 1.51963 1.52409 1.53944 1.54443 1.55416 1.56920 1.58325 1.59158 1.60180 1.65693 1.68047 1.69152 1.71669 1.77197 1.81128 1.81960 1.83521 1.88778 1.92618 1.97422 1.99441 2.03505 2.08435 2.13460 2.14159 2.15014 2.18703 2.20434 2.26359 2.30744 2.68115 2.69094 2.70643 2.72138 2.73249 2.74152 2.75928 2.80229 2.82165 2.84498 2.88473 2.91963 2.92288 2.98570 3.07553 3.10895 3.11971 3.13959 3.16211 3.17692 3.19608 3.19882 3.22686 3.24439 3.27500 3.30833 3.31493 3.34597 3.35062 3.36615 3.37817 3.38239 3.40045 3.41302 3.42143 3.42974 3.43929 3.46009 3.46249 3.47829 3.48326 3.49427 3.50312 3.51328 3.53415 3.55128 3.55765 3.59140 3.61402 3.77302 3.78685 3.82263 3.83076 3.86503 3.89533 3.93903 3.99625 4.01354 4.01967 4.03246 4.05724 4.09567 4.11073 4.13437 4.14063 4.17931 4.19523 4.20708 4.25924 4.29451 4.30965 4.33007 4.33802 4.35403 4.36229 4.40035 4.40244 4.62356 4.63112 4.64402 4.64611 4.65043 4.70892 4.74958 4.80158 4.81504 4.83237 4.84346 4.86277 4.87561 4.89689 5.05938 5.06720 5.08625 5.10182 5.10804 5.11490 5.13139 5.13508 5.16492 5.18026 5.19565 5.21081 5.22698 5.23362 5.26316 5.27276 5.28136 5.29135 5.31525 5.31973 5.34208 5.34751 5.35598 5.37163 5.38756 5.39273 5.40079 5.41884 5.44350 5.45212 5.46614 5.47750 5.48769 5.49203 5.51496 5.54537 5.56638 5.57487 5.58341 5.59014 5.60149 5.60288 5.61698 5.62388 5.65615 5.69086 5.72495 5.73087 5.76285 5.76855 5.77515 5.79763 5.79991 5.83137 5.84702 5.91370 6.89035 6.92332 6.95578 6.96725 6.99661 6.99876 7.01354 7.02353 7.02624 7.04547 7.06954 7.08981 7.09631 7.14859 14.34582 14.35022 14.35931 14.36489 14.37671 14.38311 14.39924 14.40754 14.40867 14.41700 14.42092 14.42351 14.43756 14.44582 14.45605 14.46470 14.47238 14.47876 14.48488 14.48699 14.52391 14.64527 14.65823 14.66510 14.66983 14.67956 14.69456 14.71131 15.02640 15.03356 15.05449 15.07572 15.07827 15.08896 15.10473 49.98619 50.00092 50.00607 50.01856 50.03708 50.05502 50.07280 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.724938 0.384290 0.370594 0.328426 -0.671853 0.428126 -0.757740 0.510640 0.230001 0.248659 -0.631040 0.307911 -0.645425 0.229380 0.403674 -0.659493 0.225325 0.418991 -0.686692 0.439091 0.252072 -0.00000 3.8338 0.0830 0.9120 3.9417 -40.5244 -39.7777 -46.9534 -2.0944 0.2807 6.9669 1.8941 2.6408 -4.5349 -2.0944 0.2807 6.9669 21.9126 -10.8262 7.5388 23.7053 5.9826 29.2996 10.4003 10.1115 -20.7312 -4.4392 -769.1018 -463.1192 -421.7456 -93.3757 -8.3378 21.1293 13.0407 4.9574 44.2450 -191.4740 -190.9374 -123.5252 29.3304 -2.0330 16.3724 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3446886 RMSD=9.639e-09 Dipole=-0.3806397,0.111193,1.4992132 Quadrupole=1.6609329,-2.6899411,1.0290082,-5.5639002,-0.3130601,-1.1484142 PG=C01 [X(H14O7)] 0 -0.5636208518 -0.9315756497 -1.7909604719 0 -0.2909831947 -1.5787536316 -1.1106610968 0 0.2745168304 -0.5931587195 -2.1671126677 0 1.2184456037 0.984567805 0.7765771704 0 -1.8591304167 0.5331779731 2.0795333419 0 -1.9113467181 0.7737485852 1.1249928599 0 -1.588197064 1.1233444817 -0.554627663 0 -1.2643929148 0.3150599915 -1.0659279522 0 -2.2429365824 1.2672265557 2.567222727 0 -2.212106463 1.5799948307 -1.126545072 0 1.1972927793 1.6113586779 0.0345375181 0 0.2494648394 1.7208161802 -0.1531590728 0 0.3246814919 -2.4625846523 0.3658611175 0 -0.2123729893 -3.1409059224 0.7850411235 0 0.5090260174 -1.7968322885 1.0567914656 0 1.7688590943 0.4332818838 -2.3749320093 0 2.6737695262 0.146185739 -2.5212102483 0 1.7514498148 0.8996148383 -1.509674852 0 0.6755808075 -0.3296339523 2.1427005258 0 -0.2454986152 -0.0025423654 2.2937432224 0 1.1125687489 -0.3630590806 2.9987742632