Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF81 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:-.479,2.1358,-.5895;.4102,1.8466,-.8616;-.3688,2.1902,.3808;2.0909,.0327,-.832;-.4679,-2.2997,-.7014;-.5483,-2.3647,.2555;.3064,1.5453,2.0134;1.1215,1.2575,1.5884;-1.0278,-1.535,-.9205;-.2127,.7331,2.1267;2.0529,.9764,-.5479;2.9151,1.35,-.7334;2.0491,-1.5877,-1.2896;2.1673,-1.7749,-2.2219;1.1455,-1.9139,-1.0673;-1.4064,-.7529,1.8512;-1.8142,-.4294,1.025;-2.1134,-.8305,2.4932;-2.0008,.0572,-.6968;-1.4293,.8862,-.7338;-2.8313,.2677,-1.1265; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071371/Gau-6399.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071371/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF81/ #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/ CONF81 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 R22 1 1 1 2 3 4 4 5 5 5 7 7 9 10 11 13 13 16 16 17 19 19 2 3 20 11 7 11 13 6 9 15 8 10 19 16 12 14 15 17 18 19 20 21 0.9738 0.978 1.5765 1.8853 1.8808 0.9863 1.6843 0.9625 0.9728 1.6987 0.9633 0.9706 1.8794 1.9258 0.9577 0.9582 0.9861 0.9766 0.9581 1.7989 1.0076 0.9584 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 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 2 2 3 1 1 6 6 9 3 3 8 5 7 2 2 4 4 4 14 10 10 17 16 9 9 9 17 17 20 1 1 1 2 3 5 5 5 7 7 7 9 10 11 11 11 13 13 13 16 16 16 17 19 19 19 19 19 19 3 20 20 11 7 9 15 15 8 10 10 19 16 4 12 12 14 15 15 17 18 18 19 17 20 21 20 21 21 101.0008 106.8268 101.7037 152.4009 151.955 103.2403 107.9933 108.637 91.3293 101.3144 104.7209 159.5806 163.8509 115.2987 124.8976 106.426 116.6963 106.2422 105.5288 97.1389 115.0913 106.5912 160.512 80.2752 113.516 125.5447 101.4667 125.3351 107.1172 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|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 11 5 1 11 5 1 4 15 20 4 15 20 13 13 19 13 13 19 16 1 10 16 1 10 -1 -1 -1 -2 -2 -2 176.5492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8374 172.1758 178.4994 181.1347 179.8882 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 D29 D30 D31 D32 D33 D34 D35 D36 3 20 2 20 2 2 2 3 3 3 1 1 1 1 6 6 9 9 2 2 12 12 6 15 3 8 5 5 5 7 7 10 18 16 16 16 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 11 11 11 11 5 5 7 7 9 9 9 10 10 16 16 17 17 17 2 2 3 3 19 19 19 19 19 19 11 11 7 7 13 13 13 13 13 13 13 13 9 9 10 10 19 19 19 16 16 17 17 19 19 19 11 11 7 7 9 17 21 9 17 21 4 12 8 10 4 14 4 14 14 15 14 15 19 19 16 16 17 20 21 17 18 19 19 9 20 21 26.5897 -79.3534 -39.6282 70.3359 11.3205 93.542 -134.6327 -93.043 -10.8215 121.0038 92.8837 -131.795 36.1669 -69.1323 -72.922 164.1137 37.502 -85.4623 79.7341 -36.8921 -63.8644 179.5094 20.0582 -94.4143 7.2318 -87.1861 -16.5201 81.8398 -143.2989 -9.8548 -121.966 67.8807 -173.2209 43.8945 -68.3342 170.8721 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|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 364 245 387.3014194704 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= 4.33D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 23 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00217 0.00427 0.00475 0.00503 0.00524 0.00662 0.00786 0.01021 0.01282 0.01678 0.01797 0.02158 0.02450 0.02656 0.03439 0.03920 0.04455 0.04744 0.05157 0.05479 0.05875 0.06465 0.06809 0.07148 0.07374 0.07900 0.08003 0.08566 0.09068 0.09608 0.09836 0.10183 0.11032 0.11549 0.12095 0.13834 0.14087 0.14382 0.15250 0.16725 0.19459 0.23520 0.44985 0.48645 0.49076 0.50139 0.51866 0.52318 0.52643 0.54764 0.55384 0.55831 0.55903 0.55986 0.57438 0.58199 -2.07842597e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A35 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 D29 D30 D31 D32 D33 D34 D35 D36 1.83753 1.85299 3.10355 3.77662 3.55048 1.86534 3.24455 1.83095 1.84021 3.24326 1.83444 1.83566 3.64600 3.70477 1.81705 1.81557 1.86668 1.85017 1.81736 3.48734 1.89337 1.81688 1.76263 1.94031 1.77059 2.53949 2.61686 1.79027 1.96049 1.96423 1.55305 1.81122 1.84543 2.69663 2.80269 1.98675 2.20543 1.86010 2.21893 1.87614 1.86263 1.75935 2.08189 1.86932 2.67539 1.35741 1.89520 2.21333 1.80990 2.24589 1.87136 2.95876 3.01424 2.95850 3.12758 3.09940 3.15194 0.34495 -1.52220 -0.69509 1.30333 0.29968 1.68428 -2.19570 -1.53134 -0.14674 2.25647 1.77859 -2.14073 0.57757 -1.27174 -1.18563 2.68678 0.79212 -1.61865 1.53965 -0.66882 -1.02414 3.05058 0.34419 -1.76648 -0.04352 -1.66443 -0.33692 1.41771 -2.59776 -0.02862 -2.06651 1.12239 -2.97162 0.66300 -1.19458 2.89230 0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00006 0.00002 -0.00032 0.00153 -0.00035 0.00003 -0.00035 -0.00006 -0.00002 -0.00079 0.00003 0.00002 -0.00057 -0.00023 -0.00000 0.00000 0.00005 -0.00006 0.00000 0.00022 -0.00000 -0.00004 0.00005 0.00044 0.00052 -0.00110 0.00008 0.00020 0.00053 0.00050 -0.00042 0.00050 0.00006 0.00010 -0.00020 -0.00022 0.00036 0.00002 0.00018 -0.00029 0.00012 -0.00022 -0.00006 -0.00002 0.00059 -0.00005 -0.00021 -0.00012 0.00007 -0.00049 0.00063 0.00025 -0.00002 -0.00023 -0.00016 -0.00016 0.00012 0.00090 0.00016 -0.00193 -0.00129 0.00045 0.00035 0.00018 0.00011 0.00001 -0.00015 -0.00022 -0.00003 0.00132 0.00134 -0.00052 -0.00064 0.00031 0.00020 -0.00055 -0.00053 -0.00077 -0.00075 0.00089 -0.00011 0.00009 0.00037 -0.00003 0.00006 0.00069 0.00020 0.00042 -0.00016 -0.00036 -0.00023 0.00001 -0.00061 0.00001 -0.00000 -0.00016 0.00044 0.00010 -0.00002 0.00023 0.00002 0.00001 0.00028 -0.00002 -0.00000 0.00008 -0.00002 0.00000 -0.00000 -0.00003 0.00004 -0.00000 -0.00040 0.00004 0.00002 0.00000 0.00007 -0.00007 -0.00010 0.00041 -0.00008 -0.00001 -0.00001 0.00016 -0.00005 -0.00002 0.00004 -0.00002 -0.00001 0.00008 -0.00004 -0.00017 0.00018 -0.00003 -0.00008 -0.00003 0.00001 0.00005 0.00007 0.00006 0.00015 0.00003 -0.00004 -0.00020 -0.00001 -0.00013 0.00000 0.00012 -0.00006 -0.00006 -0.00001 0.00004 -0.00044 -0.00038 0.00045 0.00054 0.00037 0.00046 0.00054 0.00037 -0.00048 -0.00046 0.00005 0.00004 0.00007 0.00018 -0.00007 0.00004 0.00029 0.00024 0.00020 0.00015 0.00005 0.00011 0.00019 0.00004 -0.00038 -0.00033 -0.00043 -0.00013 -0.00007 0.00030 0.00023 -0.00043 -0.00050 -0.00019 -0.00005 0.00001 -0.00048 0.00197 -0.00025 0.00001 -0.00011 -0.00003 -0.00001 -0.00051 0.00002 0.00002 -0.00049 -0.00026 -0.00000 -0.00000 0.00003 -0.00002 0.00000 -0.00018 0.00004 -0.00003 0.00005 0.00051 0.00045 -0.00120 0.00049 0.00012 0.00052 0.00050 -0.00027 0.00046 0.00004 0.00014 -0.00023 -0.00023 0.00043 -0.00002 0.00001 -0.00011 0.00009 -0.00030 -0.00009 -0.00001 0.00064 0.00001 -0.00015 0.00002 0.00010 -0.00053 0.00043 0.00024 -0.00014 -0.00023 -0.00005 -0.00022 0.00005 0.00089 0.00020 -0.00236 -0.00167 0.00090 0.00089 0.00055 0.00057 0.00056 0.00022 -0.00071 -0.00049 0.00137 0.00137 -0.00045 -0.00046 0.00025 0.00024 -0.00026 -0.00029 -0.00057 -0.00060 0.00094 -0.00001 0.00028 0.00042 -0.00041 -0.00027 0.00027 0.00007 0.00035 0.00014 -0.00012 -0.00066 -0.00049 -0.00080 1.83747 1.85300 3.10307 3.77859 3.55023 1.86536 3.24444 1.83092 1.84021 3.24275 1.83446 1.83568 3.64551 3.70451 1.81705 1.81556 1.86671 1.85014 1.81736 3.48716 1.89341 1.81686 1.76268 1.94082 1.77103 2.53829 2.61735 1.79039 1.96101 1.96473 1.55279 1.81167 1.84548 2.69678 2.80246 1.98652 2.20587 1.86009 2.21894 1.87603 1.86272 1.75905 2.08179 1.86931 2.67603 1.35742 1.89505 2.21335 1.81000 2.24535 1.87179 2.95900 3.01410 2.95828 3.12753 3.09917 3.15200 0.34584 -1.52199 -0.69745 1.30166 0.30058 1.68517 -2.19515 -1.53078 -0.14618 2.25668 1.77788 -2.14122 0.57894 -1.27037 -1.18609 2.68632 0.79237 -1.61841 1.53938 -0.66912 -1.02471 3.04998 0.34514 -1.76648 -0.04324 -1.66402 -0.33732 1.41743 -2.59750 -0.02855 -2.06617 1.12253 -2.97175 0.66234 -1.19507 2.89150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000011 0.001470 0.000512 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.671871e-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 R22 1 1 1 2 3 4 4 5 5 5 7 7 9 10 11 13 13 16 16 17 19 19 2 3 20 11 7 11 13 6 9 15 8 10 19 16 12 14 15 17 18 19 20 21 0.9724 0.9806 1.6423 1.9985 1.8788 0.9871 1.7169 0.9689 0.9738 1.7163 0.9707 0.9714 1.9294 1.9605 0.9615 0.9608 0.9878 0.9791 0.9617 1.8454 1.0019 0.9615 -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 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 2 2 3 1 1 6 6 9 3 3 8 5 7 2 2 4 4 4 14 10 10 17 16 9 9 9 17 17 20 1 1 1 2 3 5 5 5 7 7 7 9 10 11 11 11 13 13 13 16 16 16 17 19 19 19 19 19 19 3 20 20 11 7 9 15 15 8 10 10 19 16 4 12 12 14 15 15 17 18 18 19 17 20 21 20 21 21 100.9912 111.1718 101.4471 145.5022 149.9351 102.5749 112.3276 112.5423 88.9834 103.7752 105.7356 154.5058 160.5823 113.8324 126.3621 106.5761 127.1356 107.4949 106.7209 100.8033 119.2833 107.1041 153.2887 77.7737 108.5871 126.8144 103.6996 128.6799 107.221 -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|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 11 5 1 11 5 4 15 20 4 15 13 13 19 13 13 16 1 10 16 1 -1 -1 -1 -2 -2 169.5246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.7032 169.5098 179.1969 177.5823 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 D29 D30 D31 D32 D33 D34 D35 3 20 2 20 2 2 2 3 3 3 1 1 1 1 6 6 9 9 2 2 12 12 6 15 3 8 5 5 5 7 7 10 18 16 16 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 11 11 11 11 5 5 7 7 9 9 9 10 10 16 16 17 17 2 2 3 3 19 19 19 19 19 19 11 11 7 7 13 13 13 13 13 13 13 13 9 9 10 10 19 19 19 16 16 17 17 19 19 11 11 7 7 9 17 21 9 17 21 4 12 8 10 4 14 4 14 14 15 14 15 19 19 16 16 17 20 21 17 18 19 19 9 20 19.764 -87.2155 -39.8256 74.6754 17.1702 96.5021 -125.8042 -87.7395 -8.4076 129.286 101.9054 -122.6548 33.0922 -72.8653 -67.9318 153.9411 45.3852 -92.7419 88.2152 -38.3208 -58.6787 174.7852 19.7209 -101.2116 -2.4935 -95.3651 -19.304 81.2285 -148.8407 -1.64 -118.4025 64.308 -170.2615 37.9871 -68.4446 -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|-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) -0.0176894362 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:-.479,2.1358,-.5894;.4101,1.8467,-.8616;-.3688,2.1902,.3808;2.0909,.0327,-.832;-.4679,-2.2997,-.7014;-.5483,-2.3647,.2555;.3064,1.5453,2.0134;1.1215,1.2575,1.5884;-1.0278,-1.535,-.9205;-.2127,.7331,2.1267;2.0529,.9764,-.5479;2.9151,1.35,-.7334;2.0491,-1.5877,-1.2896;2.1673,-1.7749,-2.2219;1.1455,-1.9139,-1.0673;-1.4064,-.7529,1.8512;-1.8142,-.4294,1.025;-2.1134,-.8305,2.4932;-2.0009,.0572,-.6968;-1.4293,.8862,-.7338;-2.8313,.2677,-1.1265; 0.000000 0.973799 0.000000 0.977989 1.506059 0.000000 3.329680 2.473159 3.489445 0.000000 4.436912 4.241325 4.619499 3.464756 0.000000 4.579671 4.461191 4.560146 3.727720 0.962469 0.000000 2.782190 2.892605 1.880778 3.683660 4.770047 4.371351 0.000000 2.841864 2.618283 2.132919 2.880701 4.519161 4.205394 0.963304 0.000000 3.726353 3.675186 4.000611 3.491713 0.972768 1.517068 4.458319 4.325817 0.000000 3.068511 3.249232 2.279375 3.814645 4.154583 3.634570 0.970550 1.531364 3.885127 0.000000 2.785071 1.885297 2.863655 0.986339 4.136543 4.309902 3.151918 2.347415 3.992136 3.513683 0.000000 3.486834 2.556882 3.568070 1.557043 4.976532 5.174200 3.793206 2.935301 4.889257 4.282967 0.957740 0.000000 4.554806 3.829405 4.786348 1.684265 2.681094 3.120565 4.874727 4.151945 3.099424 4.708847 2.669262 3.112816 0.000000 4.996158 4.248991 5.378454 2.281424 3.087302 3.722886 5.694261 4.980702 3.458260 5.555588 3.222607 3.541216 0.958173 0.000000 4.389409 3.837244 4.607936 2.176755 1.698708 2.195916 4.707514 4.136533 2.210890 4.364926 3.073606 3.727743 0.986114 1.548044 0.000000 3.893717 4.173287 3.449650 4.477516 3.128747 2.424981 2.870770 3.240531 2.904779 1.925797 4.551169 5.456857 4.743667 5.514142 4.046923 0.000000 3.311955 3.699606 3.060409 4.348843 2.879429 2.437272 3.061582 3.432456 2.371935 2.264908 4.405138 5.350182 4.650246 5.310857 3.916789 0.976562 0.000000 4.579594 4.978934 4.078025 5.429431 3.882180 3.132150 3.424896 3.955167 3.650813 2.488311 5.465505 6.360122 5.675357 6.438015 4.946814 0.958145 1.551152 0.000000 2.578374 3.007028 2.893858 4.094102 2.811582 2.980374 3.857894 4.051218 1.879380 3.409749 4.159358 5.083208 4.411279 4.801644 3.731150 2.739001 1.798939 3.313146 0.000000 1.576526 2.079074 2.016784 3.623613 3.327964 3.510477 3.315796 3.469509 2.461386 3.112215 3.488390 4.369099 4.304511 4.715045 3.818508 3.060928 2.229814 3.718660 1.007578 0.000000 3.051431 3.615263 3.468643 4.936612 3.515376 3.748537 4.619113 4.896426 2.558267 4.201936 4.969143 5.860576 5.223729 5.509787 4.536177 3.455202 2.479704 3.850104 0.958380 1.581814 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:1.0567,1.3758,1.4505;.1708,1.687,1.1925;1.5511,1.5081,.6171;-1.8344,1.2872,-.1988;-1.2299,-2.1209,-.043;-.6762,-2.2001,-.8262;1.69,1.4501,-1.2576;.7688,1.7135,-1.3565;-.5984,-1.8658,.6515;1.6915,.493,-1.4189;-1.1793,2.0152,-.0819;-1.6677,2.8349,-.1639;-2.8714,-.0278,-.3788;-3.5625,-.124,.2779;-2.3111,-.8347,-.2926;1.5873,-1.4184,-1.2087;1.5594,-1.4319,-.2327;2.375,-1.8991,-1.4666;.9675,-1.201,1.4503;.9821,-.1969,1.5319;1.3843,-1.5541,2.2378; 1.1871107 1.0635029 0.8011883 -19.14237 -19.14155 -19.13305 -19.12947 -19.12933 -19.11896 -19.11480 -1.04263 -1.03205 -1.02782 -1.02384 -1.01206 -1.00809 -0.99932 -0.56753 -0.55136 -0.54990 -0.54213 -0.53980 -0.52714 -0.52300 -0.44695 -0.44026 -0.42373 -0.40151 -0.39635 -0.38906 -0.36865 -0.34309 -0.33825 -0.33345 -0.33007 -0.32325 -0.32228 -0.30662 -0.00702 0.02103 0.03821 0.04296 0.07340 0.07611 0.09156 0.10423 0.11335 0.12298 0.13117 0.13634 0.14962 0.15423 0.15813 0.16205 0.17660 0.18099 0.18921 0.20232 0.20802 0.20915 0.21492 0.22614 0.23475 0.23543 0.25445 0.25947 0.26027 0.26342 0.27379 0.27673 0.29380 0.29890 0.30426 0.32674 0.33815 0.38109 0.39201 0.39988 0.45488 0.46549 0.49015 0.50014 0.51296 0.51809 0.52870 0.54483 0.56369 0.56611 0.57605 0.59526 0.61274 0.61943 0.63298 0.64347 0.91184 0.92463 0.93917 0.95235 0.95422 0.96312 0.98119 0.98912 1.00061 1.00723 1.02345 1.03351 1.04198 1.04692 1.05215 1.06215 1.07020 1.08185 1.10290 1.11396 1.12225 1.18547 1.23743 1.24214 1.25519 1.27902 1.28385 1.29758 1.31004 1.32357 1.33656 1.34635 1.36099 1.36846 1.41000 1.41865 1.43350 1.44138 1.46926 1.49707 1.54592 1.57231 1.58707 1.59348 1.60169 1.61026 1.63829 1.65817 1.67823 1.71412 1.72417 1.75633 1.76724 1.81227 1.82454 1.83122 2.00960 2.01774 2.03251 2.04155 2.04850 2.06768 2.19540 2.21749 2.22908 2.29745 2.30804 2.35057 2.38243 2.42601 2.45768 2.49696 2.51030 2.53048 2.60787 2.62241 2.64623 2.66423 2.69352 2.71679 2.74783 2.75294 2.79376 2.84797 3.04301 3.07227 3.09049 3.10342 3.10805 3.11482 3.12624 3.13388 3.13869 3.15555 3.16358 3.17181 3.17254 3.21223 3.28703 3.30633 3.31718 3.32324 3.34498 3.36126 3.37692 3.62545 3.66353 3.69315 3.70958 3.73396 3.74452 3.80515 3.87858 3.89148 3.89736 3.90990 3.92014 3.92955 3.93935 4.96089 4.97804 4.99042 4.99357 5.00774 5.01746 5.04874 5.34677 5.38457 5.39624 5.41357 5.43155 5.44955 5.48881 5.63271 5.63940 5.65889 5.66143 5.68053 5.69299 5.69631 49.86625 49.87339 49.89504 49.90788 49.92241 49.92697 49.94793 1-A. -0.4547 -1.5444 1.3101 2.0756 -41.9346 -45.3504 -47.7694 -15.2609 -2.5465 -1.2128 3.0835 -0.3322 -2.7513 -15.2609 -2.5465 -1.2128 -12.2696 17.7842 8.0423 -2.9859 -15.2118 16.9537 2.8100 -21.1259 -4.1771 2.3367 -689.6104 -662.3055 -336.9770 -82.3315 -63.7592 -114.3634 1.6591 9.7286 -25.2403 -232.3145 -194.8848 -169.8367 17.8488 7.6504 -39.1746 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:-.5156,2.1492,-.6047;.3603,1.8957,-.9424;-.3516,2.1448,.3621;2.1968,.113,-.8336;-.4589,-2.153,-.5722;-.5822,-2.1212,.3883;.4483,1.3638,1.8721;1.1972,1.0961,1.3156;-1.0716,-1.465,-.8875;-.0727,.557,2.0186;2.1108,1.0384,-.5011;2.9799,1.4414,-.5839;2.0827,-1.5491,-1.2486;2.3133,-1.9543,-2.0887;1.1663,-1.8472,-1.0314;-1.4528,-.8179,1.7994;-1.9678,-.4441,1.0553;-2.0715,-.9821,2.5172;-2.175,.1059,-.694;-1.5902,.9169,-.7586;-2.987,.3018,-1.1701; 0.000000 0.972377 0.000000 0.980560 1.506848 0.000000 3.399359 2.561750 3.471628 0.000000 4.302707 4.147243 4.399477 3.500757 0.000000 4.384848 4.335228 4.272309 3.769223 0.968897 0.000000 2.771355 2.865723 1.878835 3.455825 4.377830 3.925400 0.000000 2.780268 2.537355 2.099439 2.566033 4.106463 3.791743 0.970743 0.000000 3.667635 3.653383 3.887202 3.629780 0.973799 1.515876 4.234098 4.069449 0.000000 3.100426 3.278250 2.311442 3.671840 3.769065 3.176583 0.971387 1.548354 3.678600 0.000000 2.853533 1.998500 2.834228 0.987098 4.097989 4.245780 2.915906 2.034325 4.067473 3.368746 0.000000 3.566473 2.682757 3.533915 1.562202 4.974459 5.130899 3.528105 2.627796 4.995433 4.107723 0.961540 0.000000 4.565464 3.863547 4.708005 1.716944 2.698442 3.179344 4.571186 3.789022 3.176022 4.444821 2.693514 3.192258 0.000000 5.200380 4.466604 5.469078 2.421289 3.166071 3.814053 5.493311 4.705313 3.624909 5.373056 3.393801 3.773601 0.960756 0.000000 4.356897 3.829736 4.492460 2.223369 1.716259 2.268869 4.388248 3.764644 2.274920 4.076535 3.082254 3.782165 0.987807 1.563621 0.000000 3.932173 4.262473 3.472220 4.595544 2.897450 2.109039 2.894685 3.304607 2.789945 1.960480 4.630169 5.516735 4.724983 5.531084 3.991638 0.000000 3.404362 3.858149 3.129677 4.606715 2.801102 2.275439 3.126128 3.529453 2.370662 2.349810 4.610372 5.542736 4.789121 5.522083 4.018195 0.979066 0.000000 4.687420 5.115067 4.168909 5.535787 3.676458 2.836926 3.502582 4.055502 3.581244 2.571530 5.539372 6.403667 5.635639 6.433206 4.881047 0.961705 1.561185 0.000000 2.633802 3.113322 2.932107 4.374036 2.839467 2.944212 3.879281 4.048549 1.929382 3.461444 4.390372 5.326259 4.601597 5.131726 3.884985 2.755375 1.845420 3.392093 0.000000 1.642326 2.190043 2.073148 3.872117 3.277011 3.400215 3.357976 3.479099 2.441048 3.185191 3.711994 4.603445 4.451008 5.024965 3.913214 3.093867 2.298962 3.816909 1.001929 0.000000 3.136980 3.714385 3.562235 5.198146 3.574223 3.752695 4.709983 4.931236 2.621078 4.327392 5.194056 6.102991 5.397586 5.833289 4.678449 3.524977 2.558850 4.010339 0.961454 1.580710 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:.4204,1.7817,1.3591;-.5365,1.6389,1.262;.6641,2.0421,.4457;-2.3268,.3471,-.0375;-.0174,-2.2832,.0181;.4883,-2.0486,-.7744;.4788,1.8248,-1.4113;-.453,1.5904,-1.2735;.4752,-1.8304,.7257;.9369,.9877,-1.5931;-2.0276,1.2876,-.0215;-2.8137,1.8277,-.1438;-2.5462,-1.3533,-.1291;-3.1351,-1.8918,.406;-1.6527,-1.7713,-.0767;1.9745,-.6515,-1.3105;2.1746,-.5795,-.3548;2.8134,-.7619,-1.7675;1.7025,-.5179,1.4282;1.22,.3558,1.5159;2.265,-.6114,2.2023; 1.1934073 1.0702665 0.8197213 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= 5.05D-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 -1.78908967e-01 -6.07608401e-01 5.15415626e-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 -0.000300857 0.000710417 -0.000573106 0.002411612 -0.000144696 -0.001008468 0.000041656 0.001456434 0.001989671 0.001347268 -0.001720937 -0.000764949 0.001870247 -0.000821131 -0.001286279 -0.001251938 -0.000674931 0.004305013 -0.001557475 0.002957529 -0.000138063 0.003838449 -0.001110114 -0.001960473 -0.002653958 0.002295687 -0.000469990 -0.001151566 -0.003214082 0.001306505 -0.004157598 0.002647593 0.002920493 0.003380915 0.001453376 -0.000453753 0.001274243 0.001358355 0.001956463 0.001127376 -0.001589774 -0.003408749 -0.001520605 -0.001597339 -0.000518951 0.004731856 0.000066771 -0.000391092 -0.002557671 0.000188617 -0.002754727 -0.002596269 -0.000904534 0.002646877 0.001199549 -0.003167030 0.001540502 -0.000666515 0.001420913 -0.001103185 -0.002808719 0.000388875 -0.001833738 0.004731856 0.002020244 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.321723327334 -535.321724256286 -0.000000928952 -535.321724243409 0.000000012877 -535.321724276004 -0.000000032595 -535.321724276172 -0.000000000168 -535.321724276219 -0.000000000047 -535.321724276 6 5.336094109341e+02 -2.043056723816e+03 5.857916336160e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT3949.300S Mon Apr 24 10:59:30 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 -0.637546 0.339795 0.339937 0.441265 -0.621571 0.286310 -0.641665 0.300052 0.360775 0.380779 -0.758525 0.288496 -0.696707 0.266433 0.426555 -0.681762 0.377206 0.282769 -0.809985 0.450744 0.306642 0.00000 -19.14734 -19.14213 -19.13238 -19.12716 -19.12632 -19.11725 -19.10702 -1.04162 -1.02883 -1.02592 -1.01960 -1.00712 -1.00515 -0.99249 -0.56856 -0.55246 -0.55111 -0.53786 -0.53197 -0.52246 -0.51826 -0.44037 -0.43682 -0.42877 -0.39795 -0.39391 -0.38481 -0.36362 -0.34211 -0.34068 -0.33281 -0.32625 -0.32043 -0.31995 -0.29983 -0.00580 0.02080 0.03603 0.04483 0.07801 0.08135 0.09054 0.10664 0.11932 0.12356 0.12894 0.14181 0.15109 0.15547 0.15697 0.16573 0.17792 0.17900 0.19306 0.20736 0.20884 0.21566 0.21924 0.22602 0.23158 0.24573 0.24847 0.25739 0.25889 0.26135 0.27164 0.27477 0.28163 0.28919 0.29989 0.32301 0.33500 0.39313 0.40266 0.40839 0.44941 0.46083 0.49602 0.50969 0.51397 0.52351 0.53574 0.54867 0.56785 0.56990 0.57605 0.59445 0.60446 0.61891 0.62990 0.63562 0.89438 0.92554 0.93258 0.95042 0.96628 0.96923 0.97287 0.99234 0.99940 1.01124 1.01649 1.02689 1.03813 1.04574 1.05727 1.05976 1.07642 1.08103 1.09153 1.11182 1.11777 1.19059 1.23023 1.25435 1.26940 1.27618 1.29808 1.30609 1.31427 1.31589 1.33680 1.35336 1.37175 1.37797 1.40410 1.41612 1.42606 1.44976 1.46854 1.50611 1.53877 1.55082 1.56945 1.59058 1.60743 1.61710 1.65126 1.67350 1.67770 1.73512 1.74340 1.77008 1.79245 1.82740 1.83076 1.83607 2.00370 2.01891 2.02827 2.03377 2.09811 2.12395 2.16614 2.19199 2.21044 2.29537 2.29940 2.32688 2.34976 2.39812 2.45694 2.46286 2.46985 2.49048 2.58134 2.61918 2.64091 2.64864 2.68745 2.70126 2.72939 2.74263 2.80553 2.84196 3.04757 3.06646 3.08031 3.10189 3.10908 3.12195 3.12915 3.13045 3.13580 3.15311 3.17226 3.17685 3.18385 3.20317 3.28476 3.30277 3.30620 3.31219 3.34398 3.37703 3.38988 3.64870 3.67094 3.68890 3.70237 3.72848 3.74614 3.79407 3.87492 3.89406 3.89647 3.90655 3.91449 3.92357 3.93918 4.95693 4.97934 4.98617 4.99896 5.00833 5.01679 5.05450 5.34355 5.38467 5.39608 5.41447 5.42701 5.45387 5.46956 5.61609 5.62951 5.64143 5.64981 5.66014 5.67241 5.69265 49.86261 49.87281 49.89786 49.90522 49.91171 49.92002 49.94571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.620452 0.327509 0.326566 0.426938 -0.619325 0.301943 -0.654000 0.327833 0.343390 0.368278 -0.752052 0.291529 -0.703486 0.276082 0.424397 -0.679127 0.360356 0.294137 -0.789718 0.437877 0.311325 -0.00000 1.58522411e-01 -7.00984243e-01 4.99361339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4029 -1.7817 1.2692 2.2244 -28.4326 -55.9624 -46.5888 -6.2977 -2.5190 -1.0040 15.2287 -12.3012 -2.9275 -6.2977 -2.5190 -1.0040 2.1141 -2.1006 8.8753 -21.7135 -5.8571 6.3789 16.3739 -19.9843 3.4967 9.0668 -562.1020 -773.0440 -341.1709 -35.4173 -50.8555 -17.6409 3.6356 11.6989 -1.8189 -184.0700 -141.0040 -204.6364 -21.2128 -9.0726 -25.4940 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3217243 9.072E-9 2.331E-5 9.2909582,-9.6961729,0.4052146,2.249211,-5.7247335,-2.488096 C01 [X(H14O7)] -0.4687679 -0.5008169 -0.5434235 -0.000088833 -0.000050994 0.000010338 0.000004244 0.000038570 0.000001720 0.000054362 0.000016445 -0.000045119 0.000013541 0.000009980 -0.000001070 0.000041399 -0.000007613 -0.000026265 -0.000020849 0.000002944 0.000007042 -0.000005292 -0.000009490 0.000004719 -0.000002433 -0.000005566 0.000002819 -0.000029531 0.000029113 0.000041838 -0.000004418 -0.000000695 0.000027444 0.000001253 0.000001575 0.000004055 0.000012780 -0.000011056 -0.000001398 -0.000015002 -0.000007797 0.000004011 0.000004395 0.000002086 -0.000001948 0.000008813 -0.000012973 -0.000012270 0.000004553 -0.000031616 0.000000580 -0.000002090 0.000036873 -0.000024788 -0.000001380 -0.000000006 0.000006425 0.000002208 -0.000045622 0.000010862 0.000027717 0.000044967 -0.000010111 -0.000005437 0.000000875 0.000001116 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:-.5156,2.1492,-.6047;.3603,1.8956,-.9424;-.3516,2.1448,.3621;2.1968,.113,-.8336;-.4589,-2.153,-.5722;-.5822,-2.1212,.3883;.4483,1.3638,1.8721;1.1972,1.0961,1.3156;-1.0716,-1.465,-.8875;-.0727,.557,2.0186;2.1108,1.0384,-.5011;2.9799,1.4414,-.5839;2.0827,-1.5491,-1.2486;2.3133,-1.9543,-2.0887;1.1663,-1.8472,-1.0314;-1.4528,-.8179,1.7994;-1.9678,-.4441,1.0553;-2.0715,-.9821,2.5172;-2.175,.1059,-.694;-1.5902,.9169,-.7586;-2.987,.3018,-1.1701; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF81 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:-.5156,2.1492,-.6047;.3603,1.8957,-.9424;-.3516,2.1448,.3621;2.1968,.113,-.8336;-.4589,-2.153,-.5722;-.5822,-2.1212,.3883;.4483,1.3638,1.8721;1.1972,1.0961,1.3156;-1.0716,-1.465,-.8875;-.0727,.557,2.0186;2.1108,1.0384,-.5011;2.9799,1.4414,-.5839;2.0827,-1.5491,-1.2486;2.3133,-1.9543,-2.0887;1.1663,-1.8472,-1.0314;-1.4528,-.8179,1.7994;-1.9678,-.4441,1.0553;-2.0715,-.9821,2.5172;-2.175,.1059,-.694;-1.5902,.9169,-.7586;-2.987,.3018,-1.1701; Optimization 7H2O-solo/ CONF81 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/CONF81/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 R22 1 1 1 2 3 4 4 5 5 5 7 7 9 10 11 13 13 16 16 17 19 19 2 3 20 11 7 11 13 6 9 15 8 10 19 16 12 14 15 17 18 19 20 21 0.9724 0.9806 1.6423 1.9985 1.8788 0.9871 1.7169 0.9689 0.9738 1.7163 0.9707 0.9714 1.9294 1.9605 0.9615 0.9608 0.9878 0.9791 0.9617 1.8454 1.0019 0.9615 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 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 2 2 3 1 1 6 6 9 3 3 8 5 7 2 2 4 4 4 14 10 10 17 16 9 9 9 17 17 20 1 1 1 2 3 5 5 5 7 7 7 9 10 11 11 11 13 13 13 16 16 16 17 19 19 19 19 19 19 3 20 20 11 7 9 15 15 8 10 10 19 16 4 12 12 14 15 15 17 18 18 19 17 20 21 20 21 21 100.9912 111.1718 101.4471 145.5022 149.9351 102.5749 112.3276 112.5423 88.9834 103.7752 105.7356 154.5058 160.5823 113.8324 126.3621 106.5761 127.1356 107.4949 106.7209 100.8033 119.2833 107.1041 153.2887 77.7737 108.5871 126.8144 103.6996 128.6799 107.221 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|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 11 5 1 11 5 1 4 15 20 4 15 20 13 13 19 13 13 19 16 1 10 16 1 10 -1 -1 -1 -2 -2 -2 169.5246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.7032 169.5098 179.1969 177.5823 180.5931 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 D29 D30 D31 D32 D33 D34 D35 D36 3 20 2 20 2 2 2 3 3 3 1 1 1 1 6 6 9 9 2 2 12 12 6 15 3 8 5 5 5 7 7 10 18 16 16 16 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 11 11 11 11 5 5 7 7 9 9 9 10 10 16 16 17 17 17 2 2 3 3 19 19 19 19 19 19 11 11 7 7 13 13 13 13 13 13 13 13 9 9 10 10 19 19 19 16 16 17 17 19 19 19 11 11 7 7 9 17 21 9 17 21 4 12 8 10 4 14 4 14 14 15 14 15 19 19 16 16 17 20 21 17 18 19 19 9 20 21 19.764 -87.2155 -39.8256 74.6754 17.1702 96.5021 -125.8042 -87.7395 -8.4076 129.286 101.9054 -122.6548 33.0922 -72.8653 -67.9318 153.9411 45.3852 -92.7419 88.2152 -38.3208 -58.6787 174.7852 19.7209 -101.2116 -2.4935 -95.3651 -19.304 81.2285 -148.8407 -1.64 -118.4025 64.308 -170.2615 37.9871 -68.4446 165.7168 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|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. 0.00039 0.00068 0.00088 0.00118 0.00147 0.00178 0.00218 0.00250 0.00335 0.00373 0.00455 0.00506 0.00579 0.00704 0.00793 0.00837 0.00984 0.01054 0.01214 0.01429 0.01505 0.01690 0.01748 0.01881 0.02008 0.02087 0.02267 0.02391 0.02506 0.02586 0.02744 0.03103 0.03839 0.04309 0.04845 0.05851 0.06809 0.07377 0.08246 0.08454 0.08945 0.10811 0.19325 0.39142 0.44072 0.44378 0.44950 0.47803 0.48728 0.49079 0.49528 0.50760 0.51066 0.54151 0.54191 0.54210 0.54435 Angle between quadratic step and forces= 62.33 degrees. 1 2 3 0.00214985 0.00000870 0.00000000 0.00000910 0.00000200 0.00000200 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A35 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 D29 D30 D31 D32 D33 D34 D35 D36 1.83753 1.85299 3.10355 3.77662 3.55048 1.86534 3.24455 1.83095 1.84021 3.24326 1.83444 1.83566 3.64600 3.70477 1.81705 1.81557 1.86668 1.85017 1.81736 3.48734 1.89337 1.81688 1.76263 1.94031 1.77059 2.53949 2.61686 1.79027 1.96049 1.96423 1.55305 1.81122 1.84543 2.69663 2.80269 1.98675 2.20543 1.86010 2.21893 1.87614 1.86263 1.75935 2.08189 1.86932 2.67539 1.35741 1.89520 2.21333 1.80990 2.24589 1.87136 2.95876 3.01424 2.95850 3.12758 3.09940 3.15194 0.34495 -1.52220 -0.69509 1.30333 0.29968 1.68428 -2.19570 -1.53134 -0.14674 2.25647 1.77859 -2.14073 0.57757 -1.27174 -1.18563 2.68678 0.79212 -1.61865 1.53965 -0.66882 -1.02414 3.05058 0.34419 -1.76648 -0.04352 -1.66443 -0.33692 1.41771 -2.59776 -0.02862 -2.06651 1.12239 -2.97162 0.66300 -1.19458 2.89230 0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00003 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00011 -0.00146 0.00807 -0.00238 -0.00006 0.00084 -0.00006 0.00016 0.00005 0.00004 0.00001 -0.00470 0.00037 0.00002 0.00000 -0.00004 0.00006 0.00000 -0.00059 0.00020 0.00001 -0.00002 0.00149 -0.00010 -0.00518 0.00295 -0.00016 0.00136 0.00039 -0.00009 0.00234 0.00028 0.00377 -0.00132 -0.00116 0.00217 -0.00034 -0.00033 0.00012 0.00006 -0.00181 -0.00002 -0.00004 0.00077 -0.00043 0.00039 -0.00033 0.00096 -0.00060 0.00016 0.00037 -0.00049 -0.00028 0.00023 -0.00032 -0.00026 0.00314 0.00278 -0.00662 -0.00508 0.00402 0.00382 0.00383 0.00376 0.00356 0.00356 -0.00243 -0.00182 0.00290 0.00251 -0.00189 -0.00150 -0.00117 -0.00078 -0.00322 -0.00324 -0.00496 -0.00497 0.00212 0.00039 0.00295 0.00229 -0.00079 0.00005 0.00044 -0.00282 -0.00145 0.00228 0.00131 -0.00340 -0.00357 -0.00440 -0.00017 0.00011 -0.00146 0.00807 -0.00238 -0.00006 0.00084 -0.00006 0.00016 0.00005 0.00004 0.00001 -0.00470 0.00038 0.00002 0.00000 -0.00004 0.00006 0.00000 -0.00059 0.00020 0.00001 -0.00002 0.00149 -0.00011 -0.00518 0.00295 -0.00016 0.00136 0.00038 -0.00009 0.00234 0.00028 0.00377 -0.00133 -0.00116 0.00217 -0.00035 -0.00033 0.00012 0.00007 -0.00181 -0.00003 -0.00004 0.00077 -0.00043 0.00039 -0.00033 0.00096 -0.00060 0.00016 0.00037 -0.00049 -0.00028 0.00024 -0.00032 -0.00026 0.00313 0.00278 -0.00663 -0.00508 0.00402 0.00382 0.00383 0.00376 0.00356 0.00356 -0.00243 -0.00182 0.00290 0.00251 -0.00189 -0.00149 -0.00117 -0.00078 -0.00322 -0.00324 -0.00496 -0.00497 0.00212 0.00039 0.00295 0.00229 -0.00078 0.00005 0.00044 -0.00282 -0.00145 0.00229 0.00131 -0.00340 -0.00357 -0.00440 1.83736 1.85310 3.10208 3.78469 3.54810 1.86528 3.24539 1.83089 1.84037 3.24331 1.83448 1.83567 3.64130 3.70515 1.81707 1.81557 1.86664 1.85022 1.81736 3.48675 1.89357 1.81689 1.76261 1.94181 1.77048 2.53431 2.61981 1.79011 1.96185 1.96462 1.55296 1.81356 1.84572 2.70041 2.80136 1.98559 2.20760 1.85976 2.21860 1.87626 1.86270 1.75754 2.08186 1.86928 2.67616 1.35698 1.89559 2.21300 1.81086 2.24529 1.87151 2.95913 3.01375 2.95822 3.12781 3.09907 3.15168 0.34808 -1.51941 -0.70172 1.29825 0.30370 1.68810 -2.19187 -1.52759 -0.14319 2.26003 1.77616 -2.14255 0.58046 -1.26923 -1.18752 2.68528 0.79095 -1.61943 1.53643 -0.67206 -1.02909 3.04560 0.34631 -1.76609 -0.04057 -1.66215 -0.33770 1.41776 -2.59732 -0.03144 -2.06796 1.12467 -2.97031 0.65960 -1.19815 2.88790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000011 0.007219 0.002149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.575757e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 388.3517306478 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) -0.0177756583 0.000000 0.972377 0.000000 0.980560 1.506848 0.000000 3.399359 2.561750 3.471628 0.000000 4.302707 4.147243 4.399477 3.500757 0.000000 4.384848 4.335228 4.272309 3.769223 0.968897 0.000000 2.771355 2.865723 1.878835 3.455825 4.377830 3.925400 0.000000 2.780268 2.537355 2.099439 2.566033 4.106463 3.791743 0.970743 0.000000 3.667635 3.653383 3.887202 3.629780 0.973799 1.515876 4.234098 4.069449 0.000000 3.100426 3.278250 2.311442 3.671840 3.769065 3.176583 0.971387 1.548354 3.678600 0.000000 2.853533 1.998500 2.834228 0.987098 4.097989 4.245780 2.915906 2.034325 4.067473 3.368746 0.000000 3.566473 2.682757 3.533915 1.562202 4.974459 5.130899 3.528105 2.627796 4.995433 4.107723 0.961540 0.000000 4.565464 3.863547 4.708005 1.716944 2.698442 3.179344 4.571186 3.789022 3.176022 4.444821 2.693514 3.192258 0.000000 5.200380 4.466604 5.469078 2.421289 3.166071 3.814053 5.493311 4.705313 3.624909 5.373056 3.393801 3.773601 0.960756 0.000000 4.356897 3.829736 4.492460 2.223369 1.716259 2.268869 4.388248 3.764644 2.274920 4.076535 3.082254 3.782165 0.987807 1.563621 0.000000 3.932173 4.262473 3.472220 4.595544 2.897450 2.109039 2.894685 3.304607 2.789945 1.960480 4.630169 5.516735 4.724983 5.531084 3.991638 0.000000 3.404362 3.858149 3.129677 4.606715 2.801102 2.275439 3.126128 3.529453 2.370662 2.349810 4.610372 5.542736 4.789121 5.522083 4.018195 0.979066 0.000000 4.687420 5.115067 4.168909 5.535787 3.676458 2.836926 3.502582 4.055502 3.581244 2.571530 5.539372 6.403667 5.635639 6.433206 4.881047 0.961705 1.561185 0.000000 2.633802 3.113322 2.932107 4.374036 2.839467 2.944212 3.879281 4.048549 1.929382 3.461444 4.390372 5.326259 4.601597 5.131726 3.884985 2.755375 1.845420 3.392093 0.000000 1.642326 2.190043 2.073148 3.872117 3.277011 3.400215 3.357976 3.479099 2.441048 3.185191 3.711994 4.603445 4.451008 5.024965 3.913214 3.093867 2.298962 3.816909 1.001929 0.000000 3.136980 3.714385 3.562235 5.198146 3.574223 3.752695 4.709983 4.931236 2.621078 4.327392 5.194056 6.102991 5.397586 5.833289 4.678449 3.524977 2.558850 4.010339 0.961454 1.580710 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:.4204,1.7817,1.3591;-.5365,1.6389,1.262;.6641,2.0421,.4457;-2.3268,.3471,-.0375;-.0174,-2.2832,.0181;.4883,-2.0486,-.7744;.4788,1.8248,-1.4113;-.453,1.5904,-1.2735;.4752,-1.8304,.7257;.9369,.9877,-1.5931;-2.0276,1.2876,-.0215;-2.8137,1.8277,-.1438;-2.5462,-1.3533,-.1291;-3.1351,-1.8918,.406;-1.6527,-1.7713,-.0767;1.9745,-.6515,-1.3105;2.1746,-.5795,-.3548;2.8134,-.7619,-1.7675;1.7025,-.5179,1.4282;1.22,.3558,1.5159;2.265,-.6114,2.2023; 1.1934073 1.0702665 0.8197213 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= 5.05D-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 -535.321724276227 -535.321724276 1 5.336094155463e+02 -2.043056751075e+03 5.857916562632e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 3.05D+01 1.52D+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= 1.31D+00 1.99D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.21D-02 1.01D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.71D-05 7.68D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.74D-08 2.04D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.33D-11 6.28D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.35D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.752 -1.577 61.172 -0.561 -0.084 58.420 74.790 -1.701 69.873 -1.040 -0.320 70.268 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1661.800S Mon Apr 24 11:02:58 2023 -19.14734 -19.14213 -19.13239 -19.12716 -19.12632 -19.11725 -19.10702 -1.04162 -1.02883 -1.02592 -1.01960 -1.00712 -1.00515 -0.99249 -0.56856 -0.55246 -0.55111 -0.53786 -0.53197 -0.52246 -0.51826 -0.44037 -0.43682 -0.42877 -0.39795 -0.39391 -0.38481 -0.36362 -0.34211 -0.34068 -0.33281 -0.32625 -0.32043 -0.31995 -0.29983 -0.00580 0.02080 0.03603 0.04483 0.07801 0.08135 0.09054 0.10664 0.11932 0.12356 0.12894 0.14181 0.15109 0.15547 0.15697 0.16573 0.17792 0.17899 0.19306 0.20736 0.20884 0.21566 0.21924 0.22602 0.23158 0.24573 0.24847 0.25739 0.25889 0.26135 0.27164 0.27477 0.28163 0.28919 0.29989 0.32301 0.33500 0.39313 0.40266 0.40839 0.44941 0.46083 0.49602 0.50969 0.51397 0.52351 0.53574 0.54867 0.56785 0.56990 0.57605 0.59445 0.60446 0.61891 0.62990 0.63562 0.89438 0.92554 0.93258 0.95042 0.96628 0.96923 0.97287 0.99234 0.99940 1.01124 1.01649 1.02689 1.03813 1.04574 1.05727 1.05976 1.07642 1.08103 1.09152 1.11182 1.11777 1.19059 1.23023 1.25435 1.26940 1.27618 1.29808 1.30609 1.31427 1.31589 1.33680 1.35336 1.37175 1.37797 1.40410 1.41612 1.42606 1.44976 1.46854 1.50611 1.53877 1.55082 1.56945 1.59058 1.60743 1.61710 1.65126 1.67350 1.67770 1.73512 1.74340 1.77008 1.79245 1.82740 1.83076 1.83607 2.00370 2.01891 2.02827 2.03377 2.09811 2.12395 2.16614 2.19199 2.21044 2.29537 2.29940 2.32688 2.34976 2.39812 2.45694 2.46286 2.46985 2.49048 2.58134 2.61918 2.64091 2.64864 2.68745 2.70126 2.72939 2.74263 2.80553 2.84196 3.04757 3.06646 3.08031 3.10189 3.10908 3.12195 3.12915 3.13045 3.13580 3.15311 3.17226 3.17685 3.18385 3.20317 3.28476 3.30277 3.30620 3.31219 3.34398 3.37703 3.38988 3.64870 3.67094 3.68890 3.70237 3.72848 3.74614 3.79407 3.87492 3.89406 3.89647 3.90655 3.91449 3.92357 3.93918 4.95693 4.97934 4.98617 4.99896 5.00833 5.01679 5.05450 5.34355 5.38467 5.39608 5.41447 5.42701 5.45387 5.46956 5.61609 5.62951 5.64143 5.64981 5.66014 5.67241 5.69265 49.86261 49.87281 49.89786 49.90522 49.91171 49.92002 49.94571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.620453 0.327509 0.326566 0.426938 -0.619325 0.301943 -0.654000 0.327833 0.343390 0.368278 -0.752052 0.291529 -0.703486 0.276082 0.424397 -0.679127 0.360357 0.294137 -0.789718 0.437877 0.311325 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 0.033622 0.026008 0.042111 -0.033586 -0.003007 -0.024633 -0.040516 -0.00000 1.58522441e-01 -7.00984814e-01 4.99361005e-01 6.47520265e+01 -1.57743847e+00 6.11719217e+01 -5.61152576e-01 -8.39323705e-02 5.84198499e+01 -1.1822 -0.0012 -0.0011 -0.0009 4.3933 5.4746 48.3565 56.4236 67.4772 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 48.3558 56.4234 67.4769 74.4790 83.2240 117.5430 135.1312 158.2433 175.9180 179.2974 217.5073 219.4356 251.2429 263.0631 269.2076 306.6156 309.5453 314.3161 330.6164 402.9177 415.4131 439.1422 462.7943 500.6538 535.9932 547.9176 593.5433 616.6176 665.3407 683.5985 720.6586 784.0779 844.1748 883.7934 939.0732 1097.8610 1630.0549 1651.7205 1659.9250 1663.6069 1685.8982 1714.3547 1743.4579 3098.1938 3336.1135 3416.6217 3528.7728 3543.5361 3660.5986 3666.8645 3701.2158 3740.6534 3767.8138 3882.7122 3882.8833 3885.3864 3892.5963 4.8521 6.1059 6.2303 6.2046 6.8866 4.6331 4.7048 5.1258 4.8560 5.9100 5.3626 1.1710 4.6323 1.2383 4.3093 1.2990 4.3442 3.2089 1.2953 1.0847 1.0400 1.0406 1.0515 1.0582 1.0738 1.0502 1.0637 1.0682 1.0752 1.0457 1.0614 1.0576 1.0505 1.0681 1.0635 1.0404 1.0750 1.0761 1.0718 1.0750 1.0700 1.0734 1.0687 1.0692 1.0657 1.0629 1.0616 1.0623 1.0563 1.0464 1.0653 1.0815 1.0709 1.0669 1.0667 1.0683 1.0670 0.0067 0.0115 0.0167 0.0203 0.0281 0.0377 0.0506 0.0756 0.0885 0.1119 0.1495 0.0332 0.1723 0.0505 0.1840 0.0720 0.2452 0.1868 0.0834 0.1038 0.1057 0.1182 0.1327 0.1563 0.1818 0.1858 0.2208 0.2393 0.2804 0.2879 0.3248 0.3831 0.4411 0.4915 0.5526 0.7389 1.6830 1.7297 1.7399 1.7529 1.7918 1.8587 1.9139 6.0466 6.9885 7.3103 7.7888 7.8590 8.3395 8.2899 8.5983 8.9162 8.9575 9.4763 9.4752 9.5022 9.5255 0.9940 2.4196 0.6889 0.4245 3.1908 1.0289 1.4447 1.7843 9.2505 7.3975 2.1609 77.2175 44.6861 54.3564 35.8414 58.1963 13.0380 17.0479 59.6485 44.4497 105.1699 8.5985 38.6726 109.4891 20.8158 64.3724 68.6075 72.5665 397.1663 21.2678 189.0684 374.5912 112.7976 175.7299 63.9248 94.6073 113.0023 40.0802 67.4796 91.9548 42.4186 125.8281 106.3233 1062.7911 1128.2167 953.4162 40.8518 683.0952 335.1735 154.4501 196.5195 495.4613 293.9723 71.9726 69.3983 70.4692 65.8559 -0.10 -0.07 0.01 -0.09 -0.04 -0.07 -0.02 -0.02 0.05 0.02 -0.01 -0.05 -0.00 -0.01 -0.12 -0.06 0.02 -0.15 0.13 0.10 0.03 0.12 0.07 -0.06 0.03 -0.03 -0.14 0.16 0.12 0.01 0.02 -0.01 -0.22 0.02 -0.03 -0.30 -0.04 -0.03 0.35 0.12 0.10 0.65 -0.03 -0.03 0.15 0.07 0.08 -0.03 0.01 0.02 -0.01 0.09 0.06 0.02 -0.09 -0.07 -0.02 -0.10 -0.08 -0.01 -0.13 -0.09 0.01 0.06 0.09 -0.05 0.06 0.07 -0.02 0.04 0.02 -0.07 -0.08 -0.06 0.18 -0.07 0.22 -0.23 -0.00 0.16 -0.20 -0.04 -0.21 -0.06 -0.01 -0.29 0.01 -0.08 0.19 -0.20 0.05 -0.17 -0.01 0.01 -0.09 0.18 0.06 -0.02 0.15 -0.18 -0.04 0.05 -0.04 -0.07 0.17 -0.14 0.03 -0.11 0.29 0.01 0.07 0.18 -0.00 0.09 0.34 0.09 0.15 -0.08 0.02 0.03 -0.01 0.06 -0.00 -0.20 -0.07 0.11 -0.03 -0.14 0.06 -0.01 -0.23 0.04 -0.04 -0.08 0.07 -0.11 -0.09 -0.14 -0.11 0.28 0.13 -0.12 0.27 0.12 0.06 0.03 0.09 0.06 -0.02 0.02 -0.02 0.18 0.14 0.10 0.06 0.04 0.00 -0.12 -0.15 0.06 -0.04 -0.14 -0.24 -0.09 -0.07 -0.20 -0.04 0.02 -0.19 0.02 0.06 -0.00 -0.00 -0.04 0.11 -0.01 -0.06 -0.07 -0.16 -0.13 0.31 0.05 -0.03 0.21 -0.01 0.02 0.36 0.09 -0.06 -0.11 -0.23 -0.02 -0.14 -0.11 0.06 -0.16 -0.25 -0.05 -0.17 0.22 -0.03 0.08 0.07 -0.02 0.11 0.04 -0.01 -0.15 -0.18 -0.00 -0.18 -0.09 -0.04 0.14 -0.02 -0.00 -0.19 -0.20 0.01 -0.22 0.24 -0.06 -0.24 0.21 -0.08 0.12 0.19 0.05 0.11 0.10 -0.04 0.13 0.21 0.03 0.14 -0.02 0.02 0.16 -0.01 0.02 0.13 0.12 -0.02 0.15 -0.08 0.04 0.03 -0.15 0.03 0.14 -0.01 0.05 -0.13 0.18 0.22 -0.13 0.18 0.22 -0.11 0.09 0.20 -0.00 0.03 -0.02 0.03 -0.02 -0.03 0.03 -0.16 -0.07 0.08 -0.19 0.26 0.07 -0.17 0.19 0.02 0.11 -0.11 0.06 -0.17 0.11 -0.04 0.04 -0.04 -0.03 0.00 -0.25 0.05 0.02 0.00 0.07 0.03 0.04 0.05 0.02 -0.04 0.05 -0.23 -0.18 0.02 -0.07 -0.19 0.07 -0.17 -0.16 -0.04 0.19 -0.20 -0.09 0.15 -0.06 -0.03 0.12 -0.22 0.25 0.12 0.05 0.22 0.20 0.30 0.05 -0.04 -0.06 0.04 -0.01 -0.14 0.01 -0.01 -0.09 0.02 0.07 -0.05 -0.24 -0.07 0.13 -0.22 -0.11 0.28 -0.02 -0.06 -0.04 -0.22 -0.04 0.06 0.03 -0.01 -0.23 0.05 -0.04 -0.51 -0.01 -0.02 -0.00 0.04 0.04 0.11 -0.01 -0.03 -0.04 -0.07 0.04 0.05 -0.03 0.02 0.05 -0.09 0.10 0.01 0.03 -0.05 0.08 0.13 -0.00 0.09 0.06 -0.09 0.05 0.08 -0.01 -0.01 0.07 0.04 0.09 0.01 -0.06 -0.05 -0.03 0.02 -0.03 -0.05 -0.05 0.29 -0.15 -0.39 0.13 -0.04 -0.02 0.06 -0.04 -0.07 0.05 0.06 0.19 0.07 0.00 0.01 -0.01 -0.02 0.01 -0.03 0.00 0.02 -0.10 -0.04 -0.00 -0.04 -0.15 0.02 -0.12 -0.06 -0.01 0.13 0.21 0.18 -0.16 0.10 0.05 -0.13 0.29 0.42 -0.08 -0.13 -0.10 -0.10 -0.05 -0.05 -0.08 -0.22 -0.23 -0.05 -0.08 -0.07 0.07 -0.07 -0.12 -0.07 0.00 0.01 0.12 0.19 -0.10 -0.02 0.04 0.27 0.06 0.03 0.18 0.03 -0.14 0.00 -0.06 -0.10 -0.06 0.12 0.08 0.30 0.03 -0.13 0.03 -0.13 0.22 -0.10 -0.01 0.24 -0.07 -0.02 0.16 0.07 -0.01 0.20 0.14 0.10 0.20 0.11 0.04 -0.05 -0.09 -0.13 0.03 -0.03 -0.16 -0.09 -0.16 -0.18 -0.17 -0.08 0.07 -0.12 -0.05 0.06 -0.30 -0.19 0.16 -0.15 -0.05 0.08 -0.12 -0.15 -0.05 -0.08 0.01 0.12 0.14 -0.01 -0.01 -0.07 -0.16 -0.02 -0.07 -0.14 -0.01 -0.08 -0.16 -0.07 -0.04 -0.22 0.07 -0.06 -0.18 -0.02 -0.01 -0.15 0.04 0.28 -0.04 -0.00 0.37 0.08 -0.06 -0.04 0.14 -0.01 -0.10 0.24 0.04 -0.10 0.02 -0.02 -0.02 0.17 0.09 -0.09 0.15 0.11 0.02 0.37 0.12 0.08 0.09 -0.08 -0.01 0.03 -0.01 0.21 0.17 -0.16 -0.05 0.03 0.08 -0.03 -0.04 0.01 -0.02 0.20 0.14 0.02 -0.00 -0.03 -0.05 -0.13 -0.00 0.01 -0.20 0.01 -0.24 0.29 -0.09 -0.18 0.14 0.11 -0.06 -0.12 -0.01 -0.16 0.36 -0.15 0.05 -0.01 -0.02 0.07 0.02 0.01 -0.07 0.04 -0.00 -0.06 0.12 0.09 -0.09 -0.01 -0.04 0.26 -0.25 0.02 0.16 -0.14 0.03 0.31 -0.30 0.13 0.09 0.01 -0.02 0.07 -0.01 -0.02 0.07 0.03 0.00 -0.06 0.12 0.21 -0.04 0.11 0.07 0.07 0.14 0.26 -0.04 0.10 -0.03 0.08 -0.08 -0.01 0.05 -0.09 -0.03 0.06 -0.06 -0.22 0.06 0.00 -0.09 0.10 -0.07 -0.02 -0.01 -0.11 -0.13 -0.03 0.09 0.01 -0.01 0.10 -0.08 -0.13 -0.06 -0.03 -0.03 0.06 0.20 -0.13 -0.03 -0.04 -0.02 0.05 -0.22 0.11 0.04 -0.26 -0.06 0.18 -0.33 0.08 -0.07 0.26 0.09 -0.10 0.29 0.01 -0.13 0.31 0.01 -0.02 -0.03 0.00 0.01 -0.02 -0.00 -0.03 -0.04 0.07 -0.04 -0.07 0.02 -0.01 0.02 0.05 -0.11 0.01 0.01 0.00 0.02 -0.01 0.06 0.01 0.02 0.04 -0.01 -0.04 -0.02 0.03 -0.02 -0.01 0.03 -0.06 -0.08 -0.01 -0.02 0.00 -0.08 0.31 0.47 0.77 0.01 0.06 -0.12 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 0.12 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.05 0.04 0.23 0.05 0.05 0.18 0.07 0.18 0.29 0.01 -0.01 -0.05 -0.05 0.10 0.04 -0.04 -0.06 0.00 0.03 -0.00 -0.23 0.02 0.12 -0.11 -0.02 0.17 -0.03 -0.06 -0.12 0.07 -0.09 0.03 -0.03 -0.14 -0.07 -0.12 0.09 -0.08 -0.01 0.17 -0.03 0.13 0.12 -0.01 -0.00 -0.03 -0.02 0.18 -0.04 -0.03 0.19 -0.01 0.44 0.13 -0.00 -0.08 -0.22 0.06 -0.08 -0.04 -0.03 -0.31 -0.23 -0.00 -0.01 -0.02 0.02 -0.10 -0.09 0.03 0.00 -0.01 0.02 0.04 -0.04 0.01 0.01 -0.01 0.02 -0.23 -0.07 -0.00 0.01 0.03 -0.07 0.22 -0.03 0.05 0.13 -0.11 -0.18 -0.12 0.14 0.04 0.03 -0.04 -0.02 0.06 0.48 -0.03 -0.03 0.01 -0.04 -0.11 -0.09 -0.02 -0.02 -0.01 -0.02 -0.07 0.01 0.02 -0.03 -0.01 0.03 0.66 -0.08 0.01 0.04 0.02 0.03 0.05 0.02 -0.14 -0.10 0.11 0.02 -0.11 0.03 0.00 -0.01 0.11 -0.03 -0.11 0.01 0.01 0.28 -0.00 0.22 0.02 0.03 0.24 0.19 0.09 -0.06 -0.01 -0.01 -0.04 -0.06 -0.01 0.12 0.02 0.10 -0.00 0.05 -0.12 0.12 0.23 0.01 0.18 0.32 0.00 -0.17 -0.17 -0.02 -0.04 -0.17 0.13 -0.14 -0.08 -0.05 -0.02 -0.01 0.05 -0.11 0.05 0.07 -0.01 -0.45 0.17 -0.11 0.03 -0.09 -0.13 0.03 -0.06 0.03 0.10 -0.19 0.00 0.03 0.03 0.03 -0.09 -0.05 0.03 0.01 0.03 0.02 0.02 -0.08 -0.06 -0.01 -0.00 -0.06 0.14 0.04 -0.01 -0.04 0.01 -0.05 0.05 -0.13 -0.08 -0.10 0.07 -0.05 -0.03 -0.08 0.00 0.02 -0.07 -0.12 0.04 0.80 0.04 -0.03 -0.01 0.09 0.06 0.14 0.05 -0.02 0.01 0.03 0.05 -0.01 -0.01 0.04 -0.01 0.01 -0.39 0.05 -0.01 -0.01 0.00 0.02 -0.00 0.01 0.14 0.08 -0.10 0.05 0.03 0.06 0.09 -0.16 -0.10 0.11 0.11 0.10 -0.23 -0.16 -0.05 0.26 -0.02 0.02 0.26 0.10 0.06 0.02 -0.01 -0.02 0.01 0.01 -0.06 0.19 -0.00 0.05 0.01 -0.02 0.01 -0.09 -0.20 -0.07 -0.07 -0.04 0.53 -0.15 0.24 0.02 -0.21 0.15 -0.14 -0.17 0.21 -0.01 -0.03 -0.01 0.04 -0.00 0.00 0.04 -0.06 -0.13 0.02 -0.05 -0.04 -0.07 0.01 -0.01 -0.04 -0.06 -0.11 -0.07 0.15 -0.18 0.10 0.13 -0.11 0.23 0.06 -0.21 0.06 -0.03 -0.05 -0.01 -0.04 -0.01 -0.03 0.02 -0.16 -0.03 0.02 0.01 -0.07 0.01 0.04 -0.09 -0.05 0.01 -0.04 -0.03 0.02 -0.24 -0.06 -0.04 -0.02 -0.08 -0.08 -0.04 0.02 0.03 0.01 0.01 -0.02 -0.04 0.02 0.02 -0.03 0.01 -0.02 -0.08 -0.34 0.15 -0.01 0.22 0.14 0.27 -0.10 0.20 0.08 -0.10 0.21 0.14 0.29 0.34 -0.19 -0.03 0.05 -0.02 -0.04 0.09 0.01 -0.04 -0.01 -0.04 0.03 -0.01 0.03 0.01 0.04 0.00 0.12 0.08 0.09 0.01 0.01 0.02 -0.01 0.06 0.01 0.02 -0.21 0.15 -0.06 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 -0.03 -0.01 0.00 0.00 -0.00 -0.04 -0.03 -0.00 0.02 -0.01 0.01 -0.04 -0.02 -0.20 0.03 0.02 0.15 0.37 0.14 -0.03 -0.10 0.02 -0.05 -0.11 0.00 0.60 0.35 -0.38 0.03 -0.03 0.02 0.01 0.06 0.05 0.01 0.03 0.03 0.16 -0.05 -0.01 -0.01 -0.01 -0.01 0.02 0.39 0.12 0.00 -0.00 -0.02 -0.03 0.17 0.01 -0.08 -0.25 0.19 -0.12 -0.12 0.20 0.00 0.01 0.00 -0.11 -0.17 -0.04 -0.00 -0.00 0.00 -0.13 0.12 -0.02 -0.06 -0.11 0.07 0.03 -0.00 0.01 0.38 -0.08 -0.06 -0.17 0.12 -0.39 -0.03 0.02 -0.01 -0.13 -0.01 -0.17 -0.08 0.29 0.06 -0.02 0.01 -0.00 -0.07 0.15 0.39 -0.29 -0.24 -0.16 0.30 -0.08 0.01 0.02 0.01 -0.00 -0.16 -0.03 -0.13 0.01 0.00 -0.00 -0.05 0.13 -0.22 0.13 0.11 -0.14 -0.07 -0.03 -0.07 0.02 0.01 0.00 -0.20 -0.30 0.05 -0.00 0.01 -0.00 -0.27 0.23 -0.07 -0.11 -0.18 0.19 0.00 -0.00 0.01 -0.07 0.02 0.02 0.04 -0.09 0.10 0.01 -0.01 0.00 0.02 -0.01 0.07 0.01 -0.11 -0.01 -0.00 0.01 0.00 -0.04 -0.00 0.47 -0.40 -0.20 -0.18 -0.10 0.02 0.06 -0.02 -0.01 0.00 0.26 -0.01 0.17 0.01 0.01 -0.01 -0.01 -0.05 -0.23 -0.23 -0.02 0.15 0.08 0.04 0.02 0.02 -0.02 -0.01 0.07 0.07 0.07 -0.01 0.02 0.01 0.25 -0.25 0.03 0.07 0.16 -0.27 -0.00 -0.00 -0.00 0.09 -0.01 -0.02 -0.05 0.06 -0.11 0.00 -0.00 -0.00 0.05 0.03 -0.02 -0.08 -0.05 0.05 -0.01 -0.00 -0.00 -0.02 0.13 -0.20 0.21 -0.06 0.04 0.23 -0.06 0.09 -0.00 -0.00 -0.00 0.32 0.10 0.23 0.01 -0.01 0.01 -0.04 0.22 0.05 -0.31 -0.02 0.22 -0.23 -0.09 -0.20 0.01 0.01 0.00 -0.16 -0.25 -0.08 -0.01 0.01 0.02 0.01 -0.07 -0.05 -0.04 -0.08 -0.21 0.00 0.01 -0.02 -0.15 0.18 0.00 0.10 -0.03 0.16 0.02 0.01 -0.02 0.02 -0.01 0.15 -0.13 -0.29 0.05 0.00 0.01 -0.00 0.02 -0.12 0.05 -0.08 -0.00 -0.03 -0.12 0.04 -0.11 0.01 -0.01 -0.00 -0.08 0.50 0.09 -0.01 0.00 0.00 0.05 -0.25 -0.03 -0.08 -0.22 0.18 0.20 0.14 -0.10 -0.01 0.00 0.00 0.09 0.16 0.06 0.03 -0.01 -0.01 -0.15 0.23 0.05 -0.04 -0.13 0.18 -0.00 -0.03 -0.02 -0.21 -0.00 0.02 0.15 0.30 0.17 0.01 0.02 -0.01 0.07 0.04 0.05 -0.18 -0.23 0.10 0.01 -0.01 0.01 -0.03 0.27 0.00 0.05 0.09 0.06 0.18 -0.04 0.14 -0.01 0.02 0.00 0.08 -0.16 0.00 -0.01 -0.00 0.00 0.07 -0.32 0.00 0.11 -0.14 0.02 0.26 0.18 -0.11 0.01 0.02 -0.02 -0.18 -0.21 0.16 -0.01 0.01 -0.00 0.05 -0.07 -0.01 0.00 0.04 -0.06 -0.02 -0.00 -0.01 -0.13 -0.05 0.02 0.07 0.09 0.14 0.04 -0.02 -0.01 -0.22 -0.13 -0.28 -0.27 0.34 0.26 -0.00 0.01 0.01 -0.02 0.15 0.05 0.05 -0.22 -0.05 -0.18 0.03 -0.01 -0.01 -0.00 0.01 -0.22 0.15 -0.08 0.02 -0.00 0.01 -0.07 0.33 -0.04 0.29 -0.28 -0.02 -0.32 -0.13 -0.23 0.01 -0.03 0.01 0.15 0.16 -0.06 -0.01 -0.00 -0.01 0.15 -0.13 0.04 0.10 0.25 0.12 0.00 -0.00 0.00 -0.07 0.13 0.01 0.06 -0.02 0.12 0.02 -0.00 -0.02 -0.18 -0.10 -0.07 -0.21 0.10 0.17 -0.01 -0.01 -0.00 -0.05 0.34 -0.06 0.17 -0.27 -0.03 0.04 -0.01 0.17 -0.00 -0.02 0.01 -0.19 0.16 -0.06 -0.01 0.01 -0.00 0.07 -0.25 0.12 0.09 0.01 -0.06 0.16 0.16 -0.23 0.00 0.00 -0.02 -0.07 -0.07 0.13 -0.01 0.01 -0.01 0.11 -0.11 0.02 0.05 0.13 0.00 0.00 -0.02 0.03 0.24 0.18 -0.04 -0.13 0.14 -0.25 -0.02 0.02 -0.00 -0.06 -0.04 0.31 0.17 -0.23 -0.17 0.00 -0.01 -0.01 0.02 -0.10 -0.04 -0.04 0.22 0.05 0.17 -0.03 0.21 0.01 -0.02 0.02 -0.30 0.29 -0.09 -0.01 -0.00 -0.00 -0.04 0.04 -0.16 0.14 -0.10 -0.02 0.06 -0.05 0.39 0.01 0.02 -0.01 -0.16 -0.24 -0.06 -0.03 0.02 -0.01 0.24 -0.26 0.02 0.09 0.24 -0.07 0.01 0.00 -0.02 -0.16 -0.25 0.03 0.09 -0.02 0.13 -0.01 0.02 0.01 0.13 0.09 0.06 0.03 -0.18 -0.05 -0.01 -0.02 -0.02 -0.07 0.25 0.27 -0.10 0.01 -0.04 -0.03 -0.00 -0.08 0.00 -0.00 0.00 -0.01 0.03 0.00 0.02 0.01 -0.05 0.13 0.04 0.81 -0.02 -0.00 0.02 -0.06 -0.11 0.26 -0.01 -0.01 -0.01 -0.00 0.04 0.18 -0.00 -0.00 0.00 0.02 -0.02 0.00 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.11 -0.11 0.02 0.06 -0.07 0.11 0.00 0.01 -0.00 -0.01 -0.01 0.03 -0.01 -0.06 0.00 -0.00 -0.01 0.01 -0.07 0.50 -0.10 0.21 -0.23 0.00 -0.16 0.03 0.02 0.01 -0.01 -0.00 -0.00 0.06 0.01 -0.02 0.01 -0.00 -0.07 0.04 -0.31 -0.20 0.21 0.00 0.04 -0.03 0.33 0.00 -0.02 -0.00 0.13 0.18 0.03 0.01 -0.00 0.00 -0.05 0.08 0.01 -0.03 -0.10 -0.03 0.00 0.01 -0.02 -0.10 -0.40 0.04 0.04 -0.02 0.06 0.02 0.01 -0.00 -0.17 -0.11 0.09 0.03 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.10 0.03 -0.02 0.00 0.00 0.00 -0.00 0.07 0.02 -0.04 0.02 -0.28 0.31 -0.08 0.01 -0.01 0.01 0.02 0.05 0.14 -0.26 0.48 -0.11 -0.11 0.03 -0.44 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 0.01 0.00 0.08 -0.07 0.01 -0.02 -0.07 -0.20 0.00 0.00 0.01 -0.02 -0.27 0.03 0.01 0.11 0.01 0.01 -0.02 0.01 0.08 0.04 -0.22 0.01 0.23 0.04 0.01 -0.03 -0.02 -0.03 0.21 0.09 -0.09 0.36 0.08 -0.08 0.01 0.10 0.01 -0.02 0.01 -0.14 0.17 -0.03 -0.00 -0.00 0.00 -0.02 0.02 -0.12 -0.13 0.28 -0.09 0.02 -0.05 0.24 0.00 -0.01 -0.01 0.05 0.07 0.02 0.00 0.00 -0.00 0.01 0.01 0.01 -0.02 -0.07 -0.08 -0.00 -0.03 -0.01 0.00 0.71 -0.06 0.05 -0.01 0.08 0.01 -0.02 0.00 -0.08 -0.08 -0.03 -0.01 0.08 0.03 -0.00 0.00 0.00 0.01 -0.07 0.02 -0.04 -0.00 -0.01 -0.17 0.03 0.91 -0.00 0.01 -0.00 0.06 -0.07 0.01 0.01 0.00 -0.00 0.01 0.04 0.07 0.05 -0.09 0.02 -0.08 -0.04 -0.02 -0.00 -0.01 -0.04 0.06 0.10 0.01 0.02 -0.01 -0.02 -0.09 0.18 0.04 -0.05 -0.15 0.03 0.00 0.00 0.00 -0.00 -0.04 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.07 0.05 -0.03 -0.01 -0.02 -0.00 -0.00 -0.04 -0.02 -0.07 0.38 0.12 -0.06 0.47 0.13 -0.04 0.00 -0.01 -0.00 -0.01 -0.02 0.16 -0.06 0.06 0.01 -0.01 0.02 -0.02 0.04 -0.10 -0.12 0.03 0.04 -0.09 0.00 -0.28 0.01 -0.01 -0.00 0.02 0.01 0.02 -0.01 -0.01 -0.01 -0.03 0.02 0.00 0.12 0.30 0.46 0.00 0.01 0.01 0.02 -0.17 0.02 -0.03 0.02 -0.05 -0.01 0.01 0.01 0.21 0.13 -0.08 0.06 -0.12 -0.06 -0.00 0.03 0.02 0.05 -0.24 -0.10 0.06 -0.34 -0.09 0.04 -0.01 0.11 0.01 -0.02 -0.02 0.11 0.04 0.06 -0.00 0.01 -0.02 0.02 -0.03 0.10 -0.29 0.27 -0.00 0.07 -0.01 0.21 0.00 0.01 -0.00 -0.08 -0.11 -0.02 -0.01 -0.01 -0.02 0.00 -0.00 0.01 0.15 0.38 0.55 -0.00 -0.01 -0.01 -0.02 0.15 -0.01 0.04 -0.00 0.06 0.01 -0.02 -0.01 -0.05 -0.04 -0.03 -0.04 0.15 0.06 -0.02 -0.01 0.02 -0.05 0.24 -0.11 0.15 -0.31 -0.02 0.00 -0.00 -0.06 -0.00 0.00 0.00 -0.03 -0.00 -0.02 -0.00 0.01 -0.01 0.00 -0.03 -0.01 0.07 -0.07 0.00 0.04 -0.00 0.13 -0.00 -0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.04 -0.06 -0.00 -0.01 -0.00 0.01 0.19 -0.02 0.02 -0.00 0.04 -0.02 -0.02 0.01 0.64 0.39 -0.41 -0.02 0.05 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 0.12 0.09 0.10 -0.00 -0.00 0.00 -0.01 0.04 0.00 0.14 0.05 -0.12 0.03 0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.05 0.04 -0.01 0.03 0.06 -0.06 -0.06 0.00 -0.02 0.71 -0.10 -0.16 0.29 0.03 0.53 -0.00 0.01 0.00 -0.04 -0.01 -0.03 0.05 -0.05 -0.04 0.01 -0.00 0.01 0.00 0.02 -0.07 -0.09 -0.00 -0.03 0.44 -0.14 0.04 0.00 0.01 -0.01 -0.01 -0.05 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.02 0.05 -0.00 0.00 -0.00 -0.04 -0.01 -0.00 0.20 0.29 0.02 -0.01 0.04 -0.02 0.37 -0.32 0.08 -0.23 -0.41 0.38 -0.01 0.00 -0.00 0.09 -0.01 -0.02 0.03 0.00 0.06 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.01 -0.04 -0.02 -0.01 -0.00 -0.01 -0.00 -0.01 0.09 0.09 0.04 0.04 -0.13 0.06 -0.04 0.01 0.01 -0.00 -0.07 -0.06 -0.06 0.02 0.04 0.00 0.10 -0.42 -0.09 -0.07 -0.05 0.08 -0.38 -0.21 0.02 0.01 0.00 0.00 -0.07 -0.10 0.00 -0.00 0.01 -0.01 0.08 -0.06 0.02 -0.06 -0.11 0.08 -0.01 0.00 -0.00 0.12 -0.04 -0.03 0.05 -0.01 0.09 -0.01 -0.02 -0.04 0.26 0.06 0.50 -0.13 0.34 0.13 -0.01 -0.00 -0.01 -0.01 -0.01 0.12 0.12 0.05 0.05 0.10 -0.04 0.03 0.01 0.01 -0.00 -0.07 -0.06 -0.06 -0.02 -0.04 -0.00 -0.12 0.49 0.07 -0.07 -0.05 0.07 0.45 0.25 -0.05 -0.01 -0.01 -0.00 0.06 0.08 -0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.01 0.02 0.04 -0.02 -0.00 -0.00 0.00 0.04 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.03 0.24 0.06 0.45 -0.12 0.31 0.12 0.01 -0.00 0.01 0.00 0.04 -0.12 -0.15 0.01 -0.04 0.55 -0.20 0.06 -0.01 -0.01 0.00 0.07 0.08 0.06 0.01 0.02 0.00 0.04 -0.18 -0.03 0.10 0.06 -0.10 -0.16 -0.09 0.01 -0.04 -0.01 -0.01 0.23 0.35 0.03 -0.00 -0.03 0.02 -0.22 0.17 -0.07 0.17 0.33 -0.23 0.01 0.00 0.00 -0.06 -0.02 0.01 -0.02 -0.00 -0.03 -0.00 -0.01 -0.01 0.07 0.02 0.15 -0.04 0.11 0.04 -0.01 0.00 -0.01 -0.01 -0.03 0.13 0.15 0.00 0.05 -0.06 0.02 -0.01 -0.05 -0.03 0.00 0.42 0.30 0.34 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.44 0.21 -0.43 0.03 0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.00 0.00 0.01 -0.01 0.10 -0.08 0.02 -0.09 -0.15 0.10 0.01 0.00 0.00 -0.18 -0.03 0.04 -0.05 0.01 -0.10 -0.00 -0.01 -0.01 0.07 0.03 0.11 -0.03 0.10 0.04 -0.04 0.01 -0.05 -0.02 -0.19 0.58 0.65 -0.01 0.19 0.20 -0.06 0.03 0.01 0.00 -0.00 -0.06 -0.04 -0.04 -0.00 0.01 0.00 0.01 -0.09 -0.09 -0.06 -0.02 0.06 -0.05 -0.03 0.03 -0.01 -0.00 -0.00 0.08 0.12 0.01 -0.00 -0.00 0.00 -0.03 0.02 -0.01 0.03 0.06 -0.03 -0.00 0.00 -0.00 0.01 0.02 -0.00 0.00 -0.00 0.01 0.00 0.01 0.01 -0.08 -0.02 -0.18 0.04 -0.11 -0.04 0.00 0.00 0.01 -0.06 0.00 0.00 0.03 0.04 -0.09 -0.02 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.02 0.02 0.04 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 -0.03 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.08 0.00 0.00 -0.00 0.03 -0.06 -0.01 -0.47 0.85 0.10 0.04 -0.01 0.05 0.00 0.00 -0.00 -0.03 -0.01 0.00 -0.00 -0.01 0.02 -0.18 -0.58 -0.01 -0.00 -0.00 -0.00 0.03 0.01 -0.04 0.00 -0.00 -0.00 -0.04 -0.01 0.00 0.04 0.03 0.06 -0.01 0.02 0.01 0.01 0.04 0.00 -0.04 0.04 -0.01 -0.04 0.02 -0.00 -0.05 -0.04 0.04 0.70 -0.34 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.07 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.23 0.75 0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.02 -0.00 -0.00 0.00 0.03 0.01 -0.00 0.03 0.02 0.03 -0.00 0.00 0.00 -0.02 -0.04 -0.00 0.06 -0.06 0.01 -0.03 0.02 -0.00 -0.04 -0.01 0.02 0.55 -0.25 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 0.01 -0.04 0.02 0.01 -0.02 -0.22 -0.21 0.67 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.02 -0.00 -0.01 -0.00 0.10 0.02 -0.01 0.04 0.04 0.07 -0.08 0.14 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 0.01 0.00 0.04 -0.13 -0.05 -0.61 -0.08 0.01 0.05 0.00 -0.01 -0.00 -0.06 0.11 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.04 0.02 0.01 -0.02 -0.19 -0.19 0.58 -0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 -0.04 -0.00 -0.00 0.00 0.08 0.02 -0.01 -0.07 -0.06 -0.11 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.04 0.15 0.06 0.72 0.09 -0.01 -0.06 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.05 0.00 0.01 0.00 -0.03 -0.03 -0.03 0.09 0.03 -0.19 0.00 0.01 0.00 -0.07 -0.01 0.01 0.45 0.42 0.72 0.06 -0.10 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.09 0.04 -0.00 -0.00 -0.00 -0.01 0.02 0.01 0.13 0.03 -0.00 -0.02 -0.00 0.00 -0.00 0.03 -0.05 -0.00 0.01 0.00 0.02 0.02 0.00 0.01 -0.29 -0.05 -0.01 0.05 0.04 -0.15 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.03 0.01 -0.06 -0.02 -0.04 -0.00 0.59 0.12 -0.08 0.05 0.05 0.09 -0.35 0.58 0.14 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.01 0.02 0.01 0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 0.91 0.14 0.05 -0.01 0.02 -0.07 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.05 0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.02 0.02 0.04 -0.18 0.30 0.07 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.04 0.00 0.01 -0.00 0.01 -0.01 -0.00 0.00 0.22 0.03 0.01 0.00 0.01 -0.03 -0.02 -0.06 -0.00 0.01 0.00 -0.01 -0.11 -0.05 0.19 -0.06 0.02 0.01 0.73 0.18 -0.10 0.03 0.02 0.03 0.26 -0.48 -0.11 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.04 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.02 0.01 -0.06 -0.47 -0.21 0.79 0.01 -0.01 -0.00 -0.14 -0.04 0.02 0.11 0.10 0.13 -0.08 0.15 0.03 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.10 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.04 -0.01 0.79 -0.57 0.12 0.00 0.00 -0.00 -0.03 -0.03 0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.01 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.08 0.05 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 -0.02 0.03 0.00 0.05 -0.49 0.07 0.28 -0.03 0.01 -0.04 0.01 -0.04 -0.02 0.48 -0.09 0.65 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.04 0.01 0.03 -0.05 -0.01 -0.11 0.70 -0.09 -0.40 -0.02 0.01 -0.03 0.00 -0.02 -0.01 0.34 -0.07 0.45 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.03 0.01 -0.04 -0.03 0.03 0.63 0.54 -0.55 0.05 -0.05 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 126.07395 1512.25928 1686.25402 2201.65220 0.99854 -0.05377 -0.00453 0.05375 0.99855 -0.00355 0.00471 0.0033 0.99998 asymmetric 1 0.05727 0.05136 0.03934 1.19341 1.07027 0.81972 463338.8 69.57 81.18 97.08 107.16 119.74 169.12 194.42 227.68 253.11 257.97 312.94 315.72 361.48 378.49 387.33 441.15 445.37 452.23 475.68 579.71 597.69 631.83 665.86 720.33 771.17 788.33 853.98 887.18 957.28 983.55 1036.87 1128.11 1214.58 1271.58 1351.12 1579.58 2345.29 2376.46 2388.26 2393.56 2425.63 2466.57 2508.45 4457.61 4799.92 4915.76 5077.12 5098.36 5266.78 5275.80 5325.22 5381.97 5421.04 5586.36 5586.60 5590.20 5600.58 0.176476 0.193299 0.194243 0.133702 -535.145248 -535.128425 -535.127481 -535.188023 121.297 57.294 127.421 0.000 0.000 0.000 0.889 2.981 40.409 0.889 2.981 30.108 119.520 51.333 56.904 1 0.595 1.978 4.884 2 0.596 1.975 4.579 3 0.598 1.970 4.226 4 0.599 1.966 4.031 5 0.600 1.961 3.813 6 0.608 1.935 3.140 7 0.613 1.918 2.872 8 0.621 1.893 2.571 9 0.628 1.872 2.371 10 0.629 1.868 2.336 11 0.646 1.814 1.980 12 0.647 1.811 1.964 13 0.663 1.761 1.722 14 0.670 1.741 1.641 15 0.674 1.730 1.601 16 0.697 1.661 1.381 17 0.699 1.656 1.365 18 0.702 1.646 1.340 19 0.713 1.614 1.257 20 0.768 1.464 0.952 21 0.779 1.437 0.908 22 0.799 1.385 0.829 23 0.820 1.333 0.758 24 0.856 1.249 0.656 25 0.891 1.170 0.574 26 0.903 1.144 0.549 27 0.951 1.046 0.461 28 0.976 0.997 0.422 0.317370e-61 -61.498434 -141.605378 0.473163e+20 19.675011 45.303387 0.672480e-75 -75.172321 -173.090665 1 0.427570e+01 0.631008 1.452949 2 0.366135e+01 0.563641 1.297831 3 0.305752e+01 0.485369 1.117604 4 0.276741e+01 0.442073 1.017910 5 0.247331e+01 0.393278 0.905556 6 0.173955e+01 0.240438 0.553629 7 0.150667e+01 0.178018 0.409901 8 0.127825e+01 0.106615 0.245489 9 0.114332e+01 0.058167 0.133936 10 0.112048e+01 0.049404 0.113757 11 0.910356e+00 -0.040789 -0.093919 12 0.901633e+00 -0.044970 -0.103548 13 0.776366e+00 -0.109934 -0.253132 14 0.737228e+00 -0.132398 -0.304858 15 0.718179e+00 -0.143767 -0.331036 16 0.617915e+00 -0.209071 -0.481404 17 0.611033e+00 -0.213935 -0.492604 18 0.600086e+00 -0.221787 -0.510683 19 0.564930e+00 -0.248005 -0.571053 20 0.441417e+00 -0.355151 -0.817766 21 0.424163e+00 -0.372468 -0.857638 22 0.393924e+00 -0.404587 -0.931596 23 0.366673e+00 -0.435721 -1.003285 24 0.328086e+00 -0.484012 -1.114480 25 0.296710e+00 -0.527668 -1.215001 26 0.286988e+00 -0.542136 -1.248315 27 0.253242e+00 -0.596464 -1.373409 28 0.238012e+00 -0.623402 -1.435436 0.100259e+07 6.001125 13.818100 1 0.480484e+01 0.681679 1.569624 2 0.419533e+01 0.622766 1.433972 3 0.359813e+01 0.556077 1.280415 4 0.331221e+01 0.520118 1.197616 5 0.302334e+01 0.480487 1.106362 6 0.230999e+01 0.363609 0.837241 7 0.208747e+01 0.319620 0.735951 8 0.187256e+01 0.272435 0.627305 9 0.174787e+01 0.242509 0.558398 10 0.172698e+01 0.237287 0.546373 11 0.153863e+01 0.187134 0.430891 12 0.153099e+01 0.184972 0.425915 13 0.142344e+01 0.153340 0.353077 14 0.139079e+01 0.143261 0.329871 15 0.137509e+01 0.138331 0.318519 16 0.129487e+01 0.112226 0.258411 17 0.128953e+01 0.110432 0.254280 18 0.128109e+01 0.107580 0.247712 19 0.125442e+01 0.098442 0.226671 20 0.116697e+01 0.067060 0.154411 21 0.115568e+01 0.062837 0.144687 22 0.113653e+01 0.055583 0.127984 23 0.112004e+01 0.049233 0.113364 24 0.109803e+01 0.040614 0.093518 25 0.108141e+01 0.033990 0.078265 26 0.107651e+01 0.032017 0.073723 27 0.106047e+01 0.025500 0.058716 28 0.105376e+01 0.022741 0.052364 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.848193e+06 5.928495 13.650863 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4029 -1.7817 1.2692 2.2244 -28.4326 -55.9624 -46.5888 -6.2977 -2.5190 -1.0040 15.2287 -12.3012 -2.9275 -6.2977 -2.5190 -1.0040 2.1141 -2.1006 8.8753 -21.7135 -5.8571 6.3789 16.3739 -19.9843 3.4967 9.0668 -562.1019 -773.0440 -341.1709 -35.4174 -50.8555 -17.6409 3.6356 11.6989 -1.8189 -184.0700 -141.0039 -204.6364 -21.2128 -9.0726 -25.4940 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3217243 2.494E-9 2.331E-5 0.1764764 0.1932993 -535.128425 -535.1274808 -535.1880226 9.2909627,-9.6961759,0.4052132,2.2492117,-5.7247355,-2.4880959 C01 [X(H14O7)] -0.4687679 -0.5008175 -0.5434234 -0.7986559 -0.1456325 -0.018194 -0.1496312 -0.8394676 0.0330391 -0.0434552 0.04967 -0.7413542 0.4860211 -0.0836609 -0.0141976 -0.0889554 0.3261619 -0.0327922 -0.0433608 -0.0215577 0.290343 0.3019603 -0.0458515 0.0760406 -0.0470498 0.3631158 -0.0880711 0.1199075 -0.0960816 0.6082704 0.2283787 0.0541329 0.0238066 0.0434077 0.8908075 0.2038594 0.0193837 0.1921812 0.3302231 -0.8814168 -0.0110425 0.0656888 -0.0238987 -0.709122 0.0227377 0.0636884 0.0207396 -0.6028333 0.2834599 -0.0245891 -0.0251913 -0.0137886 0.3622361 0.0228904 -0.0605463 0.0562185 0.3793123 -0.7684456 -0.0697355 -0.0690005 -0.0633959 -0.5603246 0.1298843 -0.0375444 0.0771107 -0.8692684 0.394974 0.0002298 -0.0898796 0.025788 0.2126913 -0.0281499 -0.0881441 0.0102823 0.4741756 0.3845315 -0.1373634 0.0250408 -0.1381479 0.4929675 0.009768 0.0619391 -0.032035 0.2773211 0.4536477 0.1906115 0.0202117 0.1560816 0.36098 -0.0248441 0.0080678 -0.0336916 0.3212709 -0.591663 0.047586 0.0167391 0.0006184 -0.8944997 -0.0773388 -0.0044083 -0.0921766 -0.7365497 0.1850926 -0.0145713 0.032254 0.0291778 0.2929805 -0.0204378 0.0396029 -0.0069122 0.3157276 -0.9279484 0.0221911 0.1550574 -0.0284719 -0.835242 0.0277037 0.1101802 0.0307114 -0.531654 0.3107982 -0.0629571 -0.0319821 -0.0238725 0.2634356 -0.0730532 0.0163166 -0.0578636 0.2225439 0.9033099 0.0625088 -0.2333668 0.0889531 0.2857134 -0.0650912 -0.2286505 -0.0722009 0.3212169 -0.5188917 -0.043471 -0.0900635 -0.0719144 -0.7553544 0.0245326 -0.0321637 0.0188707 -0.8154459 0.2358405 -0.0292851 0.0898567 -0.0151803 0.3530234 -0.1328007 0.0792897 -0.132296 0.6559234 0.2008877 -0.0072445 0.0673385 0.019918 0.3294736 -0.0077956 0.014653 0.0030346 0.2930823 -0.8172872 -0.1479189 0.0017936 -0.2188281 -0.8838818 -0.0438665 0.0344003 -0.0073904 -0.7415298 0.6654376 0.4429203 0.0256431 0.4614257 0.696092 0.0600941 0.0208846 0.0568452 0.2643074 0.2699688 0.003143 -0.0275953 0.0577645 0.2482133 0.0597318 -0.0500405 0.0365414 0.2849174 63.9906414|1.5256981|60.5975045|-2.3386438|0.2613169|59.7556521 -0.000088889 -0.000050935 0.000010309 0.000004315 0.000038537 0.000001700 0.000054371 0.000016428 -0.000045063 0.000013526 0.000009926 -0.000001085 0.000041409 -0.000007640 -0.000026263 -0.000020845 0.000002945 0.000007049 -0.000005308 -0.000009460 0.000004743 -0.000002405 -0.000005577 0.000002783 -0.000029542 0.000029137 0.000041833 -0.000004436 -0.000000712 0.000027442 0.000001218 0.000001597 0.000004069 0.000012812 -0.000011035 -0.000001396 -0.000015000 -0.000007776 0.000004009 0.000004396 0.000002086 -0.000001944 0.000008814 -0.000012976 -0.000012268 0.000004569 -0.000031624 0.000000600 -0.000002098 0.000036886 -0.000024820 -0.000001379 -0.000000008 0.000006436 0.000002176 -0.000045584 0.000010839 0.000027676 0.000044920 -0.000010119 -0.000005380 0.000000865 0.000001148 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:-.5156,2.1492,-.6047;.3603,1.8956,-.9424;-.3516,2.1448,.3621;2.1968,.113,-.8336;-.4589,-2.153,-.5722;-.5822,-2.1212,.3883;.4483,1.3638,1.8721;1.1972,1.0961,1.3156;-1.0716,-1.465,-.8875;-.0727,.557,2.0186;2.1108,1.0384,-.5011;2.9799,1.4414,-.5839;2.0827,-1.5491,-1.2486;2.3133,-1.9543,-2.0887;1.1663,-1.8472,-1.0314;-1.4528,-.8179,1.7994;-1.9678,-.4441,1.0553;-2.0715,-.9821,2.5172;-2.175,.1059,-.694;-1.5902,.9169,-.7586;-2.987,.3018,-1.1701; 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=readoutput=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:-.5156,2.1492,-.6047;.3603,1.8957,-.9424;-.3516,2.1448,.3621;2.1968,.113,-.8336;-.4589,-2.153,-.5722;-.5822,-2.1212,.3883;.4483,1.3638,1.8721;1.1972,1.0961,1.3156;-1.0716,-1.465,-.8875;-.0727,.557,2.0186;2.1108,1.0384,-.5011;2.9799,1.4414,-.5839;2.0827,-1.5491,-1.2486;2.3133,-1.9543,-2.0887;1.1663,-1.8472,-1.0314;-1.4528,-.8179,1.7994;-1.9678,-.4441,1.0553;-2.0715,-.9821,2.5172;-2.175,.1059,-.694;-1.5902,.9169,-.7586;-2.987,.3018,-1.1701; 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/ CONF81 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 35 388.3517306478 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) -0.0177756583 0.000000 0.972377 0.000000 0.980560 1.506848 0.000000 3.399359 2.561750 3.471628 0.000000 4.302707 4.147243 4.399477 3.500757 0.000000 4.384848 4.335228 4.272309 3.769223 0.968897 0.000000 2.771355 2.865723 1.878835 3.455825 4.377830 3.925400 0.000000 2.780268 2.537355 2.099439 2.566033 4.106463 3.791743 0.970743 0.000000 3.667635 3.653383 3.887202 3.629780 0.973799 1.515876 4.234098 4.069449 0.000000 3.100426 3.278250 2.311442 3.671840 3.769065 3.176583 0.971387 1.548354 3.678600 0.000000 2.853533 1.998500 2.834228 0.987098 4.097989 4.245780 2.915906 2.034325 4.067473 3.368746 0.000000 3.566473 2.682757 3.533915 1.562202 4.974459 5.130899 3.528105 2.627796 4.995433 4.107723 0.961540 0.000000 4.565464 3.863547 4.708005 1.716944 2.698442 3.179344 4.571186 3.789022 3.176022 4.444821 2.693514 3.192258 0.000000 5.200380 4.466604 5.469078 2.421289 3.166071 3.814053 5.493311 4.705313 3.624909 5.373056 3.393801 3.773601 0.960756 0.000000 4.356897 3.829736 4.492460 2.223369 1.716259 2.268869 4.388248 3.764644 2.274920 4.076535 3.082254 3.782165 0.987807 1.563621 0.000000 3.932173 4.262473 3.472220 4.595544 2.897450 2.109039 2.894685 3.304607 2.789945 1.960480 4.630169 5.516735 4.724983 5.531084 3.991638 0.000000 3.404362 3.858149 3.129677 4.606715 2.801102 2.275439 3.126128 3.529453 2.370662 2.349810 4.610372 5.542736 4.789121 5.522083 4.018195 0.979066 0.000000 4.687420 5.115067 4.168909 5.535787 3.676458 2.836926 3.502582 4.055502 3.581244 2.571530 5.539372 6.403667 5.635639 6.433206 4.881047 0.961705 1.561185 0.000000 2.633802 3.113322 2.932107 4.374036 2.839467 2.944212 3.879281 4.048549 1.929382 3.461444 4.390372 5.326259 4.601597 5.131726 3.884985 2.755375 1.845420 3.392093 0.000000 1.642326 2.190043 2.073148 3.872117 3.277011 3.400215 3.357976 3.479099 2.441048 3.185191 3.711994 4.603445 4.451008 5.024965 3.913214 3.093867 2.298962 3.816909 1.001929 0.000000 3.136980 3.714385 3.562235 5.198146 3.574223 3.752695 4.709983 4.931236 2.621078 4.327392 5.194056 6.102991 5.397586 5.833289 4.678449 3.524977 2.558850 4.010339 0.961454 1.580710 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:.4204,1.7817,1.3591;-.5365,1.6389,1.262;.6641,2.0421,.4457;-2.3268,.3471,-.0375;-.0174,-2.2832,.0181;.4883,-2.0486,-.7744;.4788,1.8248,-1.4113;-.453,1.5904,-1.2735;.4752,-1.8304,.7257;.9369,.9877,-1.5931;-2.0276,1.2876,-.0215;-2.8137,1.8277,-.1438;-2.5462,-1.3533,-.1291;-3.1351,-1.8918,.406;-1.6527,-1.7713,-.0767;1.9745,-.6515,-1.3105;2.1746,-.5795,-.3548;2.8134,-.7619,-1.7675;1.7025,-.5179,1.4282;1.22,.3558,1.5159;2.265,-.6114,2.2023; 1.1934073 1.0702665 0.8197213 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= 5.05D-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 -535.321724276218 -535.321724276 1 5.336094085789e+02 -2.043056749401e+03 5.857916615560e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT47.900S Mon Apr 24 11:03:05 2023 -19.14734 -19.14213 -19.13238 -19.12716 -19.12632 -19.11725 -19.10702 -1.04162 -1.02883 -1.02592 -1.01960 -1.00712 -1.00515 -0.99249 -0.56856 -0.55246 -0.55111 -0.53786 -0.53197 -0.52246 -0.51826 -0.44037 -0.43682 -0.42877 -0.39795 -0.39391 -0.38481 -0.36362 -0.34211 -0.34068 -0.33281 -0.32625 -0.32043 -0.31995 -0.29983 -0.00580 0.02080 0.03603 0.04483 0.07801 0.08135 0.09054 0.10664 0.11932 0.12356 0.12894 0.14181 0.15109 0.15547 0.15697 0.16573 0.17792 0.17900 0.19306 0.20736 0.20884 0.21566 0.21924 0.22602 0.23158 0.24573 0.24847 0.25739 0.25889 0.26135 0.27164 0.27477 0.28163 0.28919 0.29989 0.32301 0.33500 0.39313 0.40266 0.40839 0.44941 0.46083 0.49602 0.50969 0.51397 0.52351 0.53574 0.54867 0.56785 0.56990 0.57605 0.59445 0.60446 0.61891 0.62990 0.63562 0.89438 0.92554 0.93258 0.95042 0.96628 0.96923 0.97287 0.99234 0.99940 1.01124 1.01649 1.02689 1.03813 1.04574 1.05727 1.05976 1.07642 1.08103 1.09153 1.11182 1.11777 1.19059 1.23023 1.25435 1.26940 1.27618 1.29808 1.30609 1.31427 1.31589 1.33680 1.35336 1.37175 1.37797 1.40410 1.41612 1.42606 1.44976 1.46854 1.50611 1.53877 1.55082 1.56945 1.59058 1.60743 1.61710 1.65126 1.67350 1.67770 1.73512 1.74340 1.77008 1.79245 1.82740 1.83076 1.83607 2.00370 2.01891 2.02827 2.03377 2.09811 2.12395 2.16614 2.19199 2.21044 2.29537 2.29940 2.32688 2.34976 2.39812 2.45694 2.46286 2.46985 2.49048 2.58134 2.61918 2.64091 2.64864 2.68745 2.70126 2.72939 2.74263 2.80553 2.84196 3.04757 3.06646 3.08031 3.10189 3.10908 3.12195 3.12915 3.13045 3.13580 3.15311 3.17226 3.17685 3.18385 3.20317 3.28476 3.30277 3.30620 3.31219 3.34398 3.37703 3.38988 3.64870 3.67094 3.68890 3.70237 3.72848 3.74614 3.79407 3.87492 3.89406 3.89647 3.90655 3.91449 3.92357 3.93918 4.95693 4.97934 4.98617 4.99896 5.00833 5.01679 5.05450 5.34355 5.38467 5.39608 5.41447 5.42701 5.45387 5.46956 5.61609 5.62951 5.64143 5.64981 5.66014 5.67241 5.69265 49.86261 49.87281 49.89786 49.90522 49.91171 49.92002 49.94571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.620452 0.327509 0.326566 0.426937 -0.619325 0.301943 -0.654000 0.327833 0.343390 0.368278 -0.752052 0.291528 -0.703486 0.276082 0.424397 -0.679126 0.360356 0.294137 -0.789718 0.437877 0.311325 0.00000 0.4029 -1.7817 1.2693 2.2244 -28.4326 -55.9624 -46.5888 -6.2977 -2.5190 -1.0040 15.2287 -12.3012 -2.9275 -6.2977 -2.5190 -1.0040 2.1141 -2.1006 8.8753 -21.7135 -5.8571 6.3789 16.3739 -19.9843 3.4967 9.0668 -562.1020 -773.0440 -341.1709 -35.4173 -50.8555 -17.6409 3.6356 11.6990 -1.8189 -184.0700 -141.0040 -204.6364 -21.2128 -9.0726 -25.4940 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF81 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3217243 RMSD=3.583e-09 Dipole=-0.468768,-0.5008167,-0.5434235 Quadrupole=9.2909567,-9.6961712,0.4052145,2.2492095,-5.7247325,-2.488097 PG=C01 [X(H14O7)] 0 -0.515570393 2.1492108466 -0.6046522695 0 0.3602969335 1.8956498826 -0.9424107544 0 -0.3516001971 2.1447863283 0.3620911191 0 2.1967901285 0.1129531821 -0.8335525243 0 -0.4588560924 -2.1529999948 -0.5722123152 0 -0.5821773613 -2.1212158642 0.3882786229 0 0.4482531431 1.3637680503 1.8721466396 0 1.1972072398 1.0961160668 1.315574722 0 -1.0716246796 -1.4649741766 -0.8875224707 0 -0.0726555891 0.5570480983 2.0186059931 0 2.1108440437 1.0384102266 -0.5011296023 0 2.9799073598 1.4414419492 -0.583910318 0 2.0826774835 -1.5491462705 -1.2486432228 0 2.3132931024 -1.9543357532 -2.0886964658 0 1.1663282592 -1.8472463435 -1.0313819577 0 -1.4528474289 -0.8179134069 1.7994417135 0 -1.9677729566 -0.4440856809 1.0553479387 0 -2.0714739414 -0.9820610095 2.5172391224 0 -2.1750124869 0.1058833494 -0.6939831761 0 -1.5902136744 0.9168668204 -0.7586207186 0 -2.9870119495 0.3018031595 -1.1700768164 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:-.5156,2.1492,-.6047;.3603,1.8957,-.9424;-.3516,2.1448,.3621;2.1968,.113,-.8336;-.4589,-2.153,-.5722;-.5822,-2.1212,.3883;.4483,1.3638,1.8721;1.1972,1.0961,1.3156;-1.0716,-1.465,-.8875;-.0727,.557,2.0186;2.1108,1.0384,-.5011;2.9799,1.4414,-.5839;2.0827,-1.5491,-1.2486;2.3133,-1.9543,-2.0887;1.1663,-1.8472,-1.0314;-1.4528,-.8179,1.7994;-1.9678,-.4441,1.0553;-2.0715,-.9821,2.5172;-2.175,.1059,-.694;-1.5902,.9169,-.7586;-2.987,.3018,-1.1701; 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/ CONF81 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 35 388.3517306478 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) -0.0177756583 0.000000 0.972377 0.000000 0.980560 1.506848 0.000000 3.399359 2.561750 3.471628 0.000000 4.302707 4.147243 4.399477 3.500757 0.000000 4.384848 4.335228 4.272309 3.769223 0.968897 0.000000 2.771355 2.865723 1.878835 3.455825 4.377830 3.925400 0.000000 2.780268 2.537355 2.099439 2.566033 4.106463 3.791743 0.970743 0.000000 3.667635 3.653383 3.887202 3.629780 0.973799 1.515876 4.234098 4.069449 0.000000 3.100426 3.278250 2.311442 3.671840 3.769065 3.176583 0.971387 1.548354 3.678600 0.000000 2.853533 1.998500 2.834228 0.987098 4.097989 4.245780 2.915906 2.034325 4.067473 3.368746 0.000000 3.566473 2.682757 3.533915 1.562202 4.974459 5.130899 3.528105 2.627796 4.995433 4.107723 0.961540 0.000000 4.565464 3.863547 4.708005 1.716944 2.698442 3.179344 4.571186 3.789022 3.176022 4.444821 2.693514 3.192258 0.000000 5.200380 4.466604 5.469078 2.421289 3.166071 3.814053 5.493311 4.705313 3.624909 5.373056 3.393801 3.773601 0.960756 0.000000 4.356897 3.829736 4.492460 2.223369 1.716259 2.268869 4.388248 3.764644 2.274920 4.076535 3.082254 3.782165 0.987807 1.563621 0.000000 3.932173 4.262473 3.472220 4.595544 2.897450 2.109039 2.894685 3.304607 2.789945 1.960480 4.630169 5.516735 4.724983 5.531084 3.991638 0.000000 3.404362 3.858149 3.129677 4.606715 2.801102 2.275439 3.126128 3.529453 2.370662 2.349810 4.610372 5.542736 4.789121 5.522083 4.018195 0.979066 0.000000 4.687420 5.115067 4.168909 5.535787 3.676458 2.836926 3.502582 4.055502 3.581244 2.571530 5.539372 6.403667 5.635639 6.433206 4.881047 0.961705 1.561185 0.000000 2.633802 3.113322 2.932107 4.374036 2.839467 2.944212 3.879281 4.048549 1.929382 3.461444 4.390372 5.326259 4.601597 5.131726 3.884985 2.755375 1.845420 3.392093 0.000000 1.642326 2.190043 2.073148 3.872117 3.277011 3.400215 3.357976 3.479099 2.441048 3.185191 3.711994 4.603445 4.451008 5.024965 3.913214 3.093867 2.298962 3.816909 1.001929 0.000000 3.136980 3.714385 3.562235 5.198146 3.574223 3.752695 4.709983 4.931236 2.621078 4.327392 5.194056 6.102991 5.397586 5.833289 4.678449 3.524977 2.558850 4.010339 0.961454 1.580710 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:.4204,1.7817,1.3591;-.5365,1.6389,1.262;.6641,2.0421,.4457;-2.3268,.3471,-.0375;-.0174,-2.2832,.0181;.4883,-2.0486,-.7744;.4788,1.8248,-1.4113;-.453,1.5904,-1.2735;.4752,-1.8304,.7257;.9369,.9877,-1.5931;-2.0276,1.2876,-.0215;-2.8137,1.8277,-.1438;-2.5462,-1.3533,-.1291;-3.1351,-1.8918,.406;-1.6527,-1.7713,-.0767;1.9745,-.6515,-1.3105;2.1746,-.5795,-.3548;2.8134,-.7619,-1.7675;1.7025,-.5179,1.4282;1.22,.3558,1.5159;2.265,-.6114,2.2023; 1.1934073 1.0702665 0.8197213 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= 5.05D-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 -535.321724276219 -535.321724276 1 5.336094085789e+02 -2.043056749401e+03 5.857916615560e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.1994 172.22 0.0319 0.000 35 36 0.69864 -535.057151808 2 Singlet-A 7.6670 161.71 0.0169 0.000 32 37 -0.12212 33 36 0.14825 34 36 0.65133 34 37 -0.13162 3 Singlet-A 7.7319 160.35 0.0568 0.000 33 36 0.67277 34 36 -0.16228 4 Singlet-A 7.8034 158.89 0.0155 0.000 32 36 0.64852 32 37 -0.10810 34 37 -0.16506 5 Singlet-A 7.9674 155.61 0.0231 0.000 30 36 -0.19499 31 36 -0.13830 32 36 -0.10963 35 37 0.63641 6 Singlet-A 8.0043 154.90 0.0508 0.000 31 36 0.61014 31 37 -0.26235 32 39 0.10176 34 39 0.10050 35 37 0.13469 7 Singlet-A 8.0421 154.17 0.0302 0.000 29 36 -0.19450 29 38 -0.12646 30 36 0.59131 30 37 0.17007 35 37 0.21912 8 Singlet-A 8.1174 152.74 0.0925 0.000 29 36 0.63340 29 37 0.13787 30 36 0.16790 30 38 -0.12674 9 Singlet-A 8.4110 147.41 0.0010 0.000 33 37 0.13443 34 37 -0.11364 35 38 0.66245 10 Singlet-A 8.4237 147.18 0.0046 0.000 31 39 -0.10581 32 36 0.21877 32 37 0.17668 33 37 0.17074 34 36 0.18202 34 37 0.54948 34 39 -0.11640 11 Singlet-A 8.5340 145.28 0.0046 0.000 33 37 0.63174 34 37 -0.20226 35 38 -0.14617 12 Singlet-A 8.6167 143.89 0.0160 0.000 31 36 -0.23959 31 37 -0.30599 32 37 0.47872 33 37 -0.12775 34 37 -0.14352 34 39 0.19399 13 Singlet-A 8.6829 142.79 0.0399 0.000 31 36 0.14779 31 37 0.29989 32 37 0.30524 32 39 -0.16509 34 37 -0.13609 34 39 -0.14460 35 39 0.43712 14 Singlet-A 8.6971 142.56 0.0086 0.000 31 36 -0.13751 31 37 -0.27616 32 37 -0.25201 32 39 0.12011 35 39 0.51820 15 Singlet-A 8.8472 140.14 0.0070 0.000 28 36 0.58123 31 37 -0.13583 32 39 -0.10018 33 38 -0.18304 34 37 -0.14850 34 39 -0.15720 16 Singlet-A 8.9172 139.04 0.0244 0.000 31 37 -0.16500 33 38 0.52754 33 39 -0.10987 34 38 -0.27423 34 39 -0.24176 17 Singlet-A 8.9323 138.80 0.0018 0.000 28 36 0.30408 31 37 0.25594 31 39 0.12979 33 38 0.21465 33 39 0.10782 34 38 -0.18056 34 39 0.41986 18 Singlet-A 8.9501 138.53 0.0002 0.000 29 36 0.12452 29 37 -0.18246 30 36 0.12022 30 37 -0.25681 30 38 0.23218 32 38 -0.29551 33 38 0.21247 34 38 0.39058 19 Singlet-A 8.9872 137.96 0.0111 0.000 29 37 0.13517 30 36 -0.16846 30 37 0.41971 30 38 -0.22969 32 38 -0.17853 33 38 0.24355 34 38 0.29183 20 Singlet-A 9.0483 137.02 0.0036 0.000 29 36 -0.17869 29 37 0.33664 29 38 0.44103 30 36 0.10888 30 37 -0.24276 30 38 -0.15030 34 38 0.16952 PT1473.700S Mon Apr 24 11:06:10 2023 -19.14734 -19.14213 -19.13238 -19.12716 -19.12632 -19.11725 -19.10702 -1.04162 -1.02883 -1.02592 -1.01960 -1.00712 -1.00515 -0.99249 -0.56856 -0.55246 -0.55111 -0.53786 -0.53197 -0.52246 -0.51826 -0.44037 -0.43682 -0.42877 -0.39795 -0.39391 -0.38481 -0.36362 -0.34211 -0.34068 -0.33281 -0.32625 -0.32043 -0.31995 -0.29983 -0.00580 0.02080 0.03603 0.04483 0.07801 0.08135 0.09054 0.10664 0.11932 0.12356 0.12894 0.14181 0.15109 0.15547 0.15697 0.16573 0.17792 0.17900 0.19306 0.20736 0.20884 0.21566 0.21924 0.22602 0.23158 0.24573 0.24847 0.25739 0.25889 0.26135 0.27164 0.27477 0.28163 0.28919 0.29989 0.32301 0.33500 0.39313 0.40266 0.40839 0.44941 0.46083 0.49602 0.50969 0.51397 0.52351 0.53574 0.54867 0.56785 0.56990 0.57605 0.59445 0.60446 0.61891 0.62990 0.63562 0.89438 0.92554 0.93258 0.95042 0.96628 0.96923 0.97287 0.99234 0.99940 1.01124 1.01649 1.02689 1.03813 1.04574 1.05727 1.05976 1.07642 1.08103 1.09153 1.11182 1.11777 1.19059 1.23023 1.25435 1.26940 1.27618 1.29808 1.30609 1.31427 1.31589 1.33680 1.35336 1.37175 1.37797 1.40410 1.41612 1.42606 1.44976 1.46854 1.50611 1.53877 1.55082 1.56945 1.59058 1.60743 1.61710 1.65126 1.67350 1.67770 1.73512 1.74340 1.77008 1.79245 1.82740 1.83076 1.83607 2.00370 2.01891 2.02827 2.03377 2.09811 2.12395 2.16614 2.19199 2.21044 2.29537 2.29940 2.32688 2.34976 2.39812 2.45694 2.46286 2.46985 2.49048 2.58134 2.61918 2.64091 2.64864 2.68745 2.70126 2.72939 2.74263 2.80553 2.84196 3.04757 3.06646 3.08031 3.10189 3.10908 3.12195 3.12915 3.13045 3.13580 3.15311 3.17226 3.17685 3.18385 3.20317 3.28476 3.30277 3.30620 3.31219 3.34398 3.37703 3.38988 3.64870 3.67094 3.68890 3.70237 3.72848 3.74614 3.79407 3.87492 3.89406 3.89647 3.90655 3.91449 3.92357 3.93918 4.95693 4.97934 4.98617 4.99896 5.00833 5.01679 5.05450 5.34355 5.38467 5.39608 5.41447 5.42701 5.45387 5.46956 5.61609 5.62951 5.64143 5.64981 5.66014 5.67241 5.69265 49.86261 49.87281 49.89786 49.90522 49.91171 49.92002 49.94571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.620452 0.327509 0.326566 0.426937 -0.619325 0.301943 -0.654000 0.327833 0.343390 0.368278 -0.752052 0.291528 -0.703486 0.276082 0.424397 -0.679126 0.360356 0.294137 -0.789718 0.437877 0.311325 0.00000 0.4029 -1.7817 1.2693 2.2244 -28.4326 -55.9624 -46.5888 -6.2977 -2.5190 -1.0040 15.2287 -12.3012 -2.9275 -6.2977 -2.5190 -1.0040 2.1141 -2.1006 8.8753 -21.7135 -5.8571 6.3789 16.3739 -19.9843 3.4967 9.0668 -562.1020 -773.0440 -341.1709 -35.4173 -50.8555 -17.6409 3.6356 11.6990 -1.8189 -184.0700 -141.0040 -204.6364 -21.2128 -9.0726 -25.4940 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF81gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3217243 RMSD=3.583e-09 PG=C01 [X(H14O7)] 0 -0.515570393 2.1492108466 -0.6046522695 0 0.3602969335 1.8956498826 -0.9424107544 0 -0.3516001971 2.1447863283 0.3620911191 0 2.1967901285 0.1129531821 -0.8335525243 0 -0.4588560924 -2.1529999948 -0.5722123152 0 -0.5821773613 -2.1212158642 0.3882786229 0 0.4482531431 1.3637680503 1.8721466396 0 1.1972072398 1.0961160668 1.315574722 0 -1.0716246796 -1.4649741766 -0.8875224707 0 -0.0726555891 0.5570480983 2.0186059931 0 2.1108440437 1.0384102266 -0.5011296023 0 2.9799073598 1.4414419492 -0.583910318 0 2.0826774835 -1.5491462705 -1.2486432228 0 2.3132931024 -1.9543357532 -2.0886964658 0 1.1663282592 -1.8472463435 -1.0313819577 0 -1.4528474289 -0.8179134069 1.7994417135 0 -1.9677729566 -0.4440856809 1.0553479387 0 -2.0714739414 -0.9820610095 2.5172391224 0 -2.1750124869 0.1058833494 -0.6939831761 0 -1.5902136744 0.9168668204 -0.7586207186 0 -2.9870119495 0.3018031595 -1.1700768164 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:-.5156,2.1492,-.6047;.3603,1.8957,-.9424;-.3516,2.1448,.3621;2.1968,.113,-.8336;-.4589,-2.153,-.5722;-.5822,-2.1212,.3883;.4483,1.3638,1.8721;1.1972,1.0961,1.3156;-1.0716,-1.465,-.8875;-.0727,.557,2.0186;2.1108,1.0384,-.5011;2.9799,1.4414,-.5839;2.0827,-1.5491,-1.2486;2.3133,-1.9543,-2.0887;1.1663,-1.8472,-1.0314;-1.4528,-.8179,1.7994;-1.9678,-.4441,1.0553;-2.0715,-.9821,2.5172;-2.175,.1059,-.694;-1.5902,.9169,-.7586;-2.987,.3018,-1.1701; 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/ CONF81 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 35 388.3517306478 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) -0.0177756583 0.000000 0.972377 0.000000 0.980560 1.506848 0.000000 3.399359 2.561750 3.471628 0.000000 4.302707 4.147243 4.399477 3.500757 0.000000 4.384848 4.335228 4.272309 3.769223 0.968897 0.000000 2.771355 2.865723 1.878835 3.455825 4.377830 3.925400 0.000000 2.780268 2.537355 2.099439 2.566033 4.106463 3.791743 0.970743 0.000000 3.667635 3.653383 3.887202 3.629780 0.973799 1.515876 4.234098 4.069449 0.000000 3.100426 3.278250 2.311442 3.671840 3.769065 3.176583 0.971387 1.548354 3.678600 0.000000 2.853533 1.998500 2.834228 0.987098 4.097989 4.245780 2.915906 2.034325 4.067473 3.368746 0.000000 3.566473 2.682757 3.533915 1.562202 4.974459 5.130899 3.528105 2.627796 4.995433 4.107723 0.961540 0.000000 4.565464 3.863547 4.708005 1.716944 2.698442 3.179344 4.571186 3.789022 3.176022 4.444821 2.693514 3.192258 0.000000 5.200380 4.466604 5.469078 2.421289 3.166071 3.814053 5.493311 4.705313 3.624909 5.373056 3.393801 3.773601 0.960756 0.000000 4.356897 3.829736 4.492460 2.223369 1.716259 2.268869 4.388248 3.764644 2.274920 4.076535 3.082254 3.782165 0.987807 1.563621 0.000000 3.932173 4.262473 3.472220 4.595544 2.897450 2.109039 2.894685 3.304607 2.789945 1.960480 4.630169 5.516735 4.724983 5.531084 3.991638 0.000000 3.404362 3.858149 3.129677 4.606715 2.801102 2.275439 3.126128 3.529453 2.370662 2.349810 4.610372 5.542736 4.789121 5.522083 4.018195 0.979066 0.000000 4.687420 5.115067 4.168909 5.535787 3.676458 2.836926 3.502582 4.055502 3.581244 2.571530 5.539372 6.403667 5.635639 6.433206 4.881047 0.961705 1.561185 0.000000 2.633802 3.113322 2.932107 4.374036 2.839467 2.944212 3.879281 4.048549 1.929382 3.461444 4.390372 5.326259 4.601597 5.131726 3.884985 2.755375 1.845420 3.392093 0.000000 1.642326 2.190043 2.073148 3.872117 3.277011 3.400215 3.357976 3.479099 2.441048 3.185191 3.711994 4.603445 4.451008 5.024965 3.913214 3.093867 2.298962 3.816909 1.001929 0.000000 3.136980 3.714385 3.562235 5.198146 3.574223 3.752695 4.709983 4.931236 2.621078 4.327392 5.194056 6.102991 5.397586 5.833289 4.678449 3.524977 2.558850 4.010339 0.961454 1.580710 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:.4204,1.7817,1.3591;-.5365,1.6389,1.262;.6641,2.0421,.4457;-2.3268,.3471,-.0375;-.0174,-2.2832,.0181;.4883,-2.0486,-.7744;.4788,1.8248,-1.4113;-.453,1.5904,-1.2735;.4752,-1.8304,.7257;.9369,.9877,-1.5931;-2.0276,1.2876,-.0215;-2.8137,1.8277,-.1438;-2.5462,-1.3533,-.1291;-3.1351,-1.8918,.406;-1.6527,-1.7713,-.0767;1.9745,-.6515,-1.3105;2.1746,-.5795,-.3548;2.8134,-.7619,-1.7675;1.7025,-.5179,1.4282;1.22,.3558,1.5159;2.265,-.6114,2.2023; 1.1934073 1.0702665 0.8197213 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= 3.21D-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 -535.327307877622 -535.342999138620 -0.015691260998 -535.343100910111 -0.000101771491 -535.343162031821 -0.000061121710 -535.343175497909 -0.000013466088 -535.343175718955 -0.000000221046 -535.343175756243 -0.000000037288 -535.343175760768 -0.000000004525 -535.343175760793 -0.000000000025 -535.343175761 9 5.335487577685e+02 -2.043134960121e+03 5.859090716019e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT509.100S Mon Apr 24 11:07:14 2023 -19.14543 -19.13999 -19.13069 -19.12620 -19.12577 -19.11673 -19.10703 -1.03873 -1.02618 -1.02341 -1.01747 -1.00503 -1.00294 -0.99060 -0.56542 -0.54990 -0.54812 -0.53552 -0.53016 -0.52073 -0.51648 -0.43900 -0.43591 -0.42805 -0.39723 -0.39332 -0.38521 -0.36380 -0.34066 -0.33951 -0.33193 -0.32579 -0.32015 -0.31979 -0.30031 -0.00615 0.01998 0.03538 0.04408 0.07693 0.08053 0.08998 0.10670 0.11815 0.12357 0.12914 0.14087 0.14948 0.15411 0.15676 0.16453 0.17549 0.17741 0.19102 0.20437 0.20684 0.21309 0.21675 0.22342 0.22959 0.24330 0.24660 0.25444 0.25652 0.25957 0.26735 0.27009 0.27888 0.28448 0.29566 0.31642 0.32828 0.37460 0.38736 0.39715 0.42382 0.44130 0.45499 0.47705 0.48775 0.49490 0.50103 0.51054 0.52140 0.53220 0.53600 0.54484 0.55972 0.56516 0.57747 0.58817 0.59525 0.59974 0.62695 0.64337 0.68137 0.69051 0.69531 0.70598 0.72363 0.74370 0.77206 0.77934 0.78821 0.79443 0.80780 0.82256 0.82644 0.83658 0.83891 0.85115 0.86594 0.87389 0.88330 0.88943 0.90183 0.90954 0.91873 0.92354 0.93033 0.94288 0.95163 0.95881 0.97462 0.98228 0.99633 1.00315 1.01611 1.02403 1.03117 1.04303 1.05151 1.06978 1.07625 1.08328 1.08608 1.10284 1.12455 1.13023 1.13504 1.14627 1.16414 1.16886 1.17787 1.18434 1.19243 1.20807 1.21445 1.23527 1.24534 1.25281 1.26631 1.28219 1.30451 1.30920 1.32678 1.33510 1.34801 1.35798 1.37841 1.38434 1.40289 1.42738 1.44528 1.48730 1.49353 1.50894 1.52084 1.53295 1.54901 1.56648 1.57362 1.59072 1.62424 1.63500 1.65581 1.69792 1.71811 1.73280 1.76795 1.78766 1.85382 1.86461 1.88280 1.88609 1.92613 1.94907 1.99636 2.00035 2.04980 2.08471 2.16442 2.19764 2.20232 2.26179 2.27645 2.65494 2.66764 2.68365 2.70195 2.72407 2.75494 2.77602 2.80216 2.80638 2.86354 2.87356 2.90041 2.93046 2.95921 3.07714 3.09356 3.11457 3.11936 3.16292 3.17172 3.19431 3.21328 3.25429 3.26414 3.28795 3.31339 3.33074 3.33738 3.35088 3.37814 3.39377 3.39942 3.41150 3.41825 3.43237 3.43768 3.44902 3.46481 3.47513 3.47946 3.49387 3.50252 3.50860 3.51571 3.52453 3.53893 3.55597 3.58015 3.63016 3.77271 3.80094 3.80219 3.82550 3.86433 3.93280 3.95020 3.99462 4.00412 4.01011 4.03823 4.06687 4.10253 4.11189 4.12952 4.14906 4.15546 4.20323 4.21865 4.25143 4.27241 4.31440 4.32774 4.34425 4.36125 4.37657 4.39199 4.40777 4.60628 4.63240 4.64252 4.64703 4.67227 4.71109 4.72377 4.80492 4.82915 4.83827 4.83944 4.86461 4.88208 4.89046 5.02462 5.03991 5.04543 5.08169 5.08936 5.09657 5.11743 5.14427 5.16678 5.18065 5.18699 5.20145 5.21131 5.22806 5.24005 5.25022 5.25412 5.26126 5.27045 5.27480 5.30502 5.31243 5.32624 5.35305 5.37663 5.39134 5.39283 5.41210 5.42478 5.45347 5.45748 5.47773 5.49118 5.49744 5.51795 5.52985 5.53358 5.57200 5.57379 5.58918 5.59768 5.60156 5.60976 5.62078 5.63824 5.64810 5.67048 5.72868 5.73874 5.74683 5.75707 5.77200 5.79797 5.80683 5.84865 5.88622 6.89914 6.93733 6.97106 6.97824 6.98821 6.99728 7.00312 7.02359 7.03944 7.04696 7.06328 7.06992 7.09031 7.11953 14.33641 14.34480 14.35555 14.36263 14.37436 14.38733 14.39356 14.40445 14.40722 14.41406 14.41931 14.42059 14.42699 14.43151 14.44705 14.45256 14.45861 14.47686 14.47879 14.49797 14.50000 14.65848 14.65909 14.66163 14.67145 14.67548 14.68557 14.72800 15.03463 15.05007 15.05803 15.06451 15.09533 15.09892 15.10486 49.97294 50.00629 50.01351 50.03037 50.03197 50.04599 50.07026 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 -0.638714 0.298468 0.325722 0.456258 -0.638400 0.286776 -0.656671 0.316647 0.339351 0.356274 -0.683312 0.242386 -0.710584 0.231224 0.473582 -0.629478 0.367481 0.253499 -0.757575 0.505154 0.261911 -0.00000 0.3923 -1.6680 1.1822 2.0818 -28.8693 -54.8884 -46.1132 -5.9266 -2.3956 -0.9564 14.4210 -11.5981 -2.8229 -5.9266 -2.3956 -0.9564 1.0907 -1.2998 8.6778 -20.7528 -5.5468 5.8644 16.5233 -19.0445 3.1328 8.6129 -566.1871 -761.8461 -339.1745 -33.5042 -48.4257 -15.6552 1.9742 10.9135 -1.0348 -184.6177 -140.4892 -200.8287 -20.6853 -9.0499 -24.4106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF81 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3431758 RMSD=7.066e-09 Dipole=-0.4433787,-0.4690105,-0.50423 Quadrupole=8.780147,-9.1493336,0.3691865,2.1215801,-5.4388976,-2.3234738 PG=C01 [X(H14O7)] 0 -0.515570393 2.1492108466 -0.6046522695 0 0.3602969335 1.8956498826 -0.9424107544 0 -0.3516001971 2.1447863283 0.3620911191 0 2.1967901285 0.1129531821 -0.8335525243 0 -0.4588560924 -2.1529999948 -0.5722123152 0 -0.5821773613 -2.1212158642 0.3882786229 0 0.4482531431 1.3637680503 1.8721466396 0 1.1972072398 1.0961160668 1.315574722 0 -1.0716246796 -1.4649741766 -0.8875224707 0 -0.0726555891 0.5570480983 2.0186059931 0 2.1108440437 1.0384102266 -0.5011296023 0 2.9799073598 1.4414419492 -0.583910318 0 2.0826774835 -1.5491462705 -1.2486432228 0 2.3132931024 -1.9543357532 -2.0886964658 0 1.1663282592 -1.8472463435 -1.0313819577 0 -1.4528474289 -0.8179134069 1.7994417135 0 -1.9677729566 -0.4440856809 1.0553479387 0 -2.0714739414 -0.9820610095 2.5172391224 0 -2.1750124869 0.1058833494 -0.6939831761 0 -1.5902136744 0.9168668204 -0.7586207186 0 -2.9870119495 0.3018031595 -1.1700768164