Gaussian 16 GINC-CIBELES2-065 LAMSABHI Optimization 6Agua-solo CONF13 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.6153,-1.3465,.6077;-2.5169,-1.6689,.6222;-1.6472,-.4181,.8923;-1.156,2.2147,-1.878;-.6868,-1.087,-1.1293;.5171,.3225,1.7094;-1.0196,1.3085,1.1784;-1.3109,2.0545,1.7045;2.307,-.8258,-.6056;1.998,-.6701,.3114;-.8372,1.6397,.2549;2.8432,-.0634,-.8279;-.1364,-.6721,-1.8112;.7844,-.825,-1.5078;-.472,1.8685,-1.3027;-.322,.9233,-1.5943;1.1599,-.3928,1.8489;.6119,-1.1786,1.9273; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212848/Gau-4981.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212848/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF13 #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 6Agua-solo CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 3 4 5 6 6 7 7 9 9 9 10 11 13 13 15 17 2 3 5 7 15 13 7 17 8 11 10 12 14 17 15 14 16 16 18 0.9576 0.9716 1.9866 1.8592 0.9584 0.9696 1.9014 0.9718 0.9582 0.9979 0.9802 0.9581 1.7698 1.7729 1.6162 0.9815 1.6208 1.0005 0.9613 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 2 2 3 1 1 7 3 3 3 6 6 8 10 10 12 5 5 14 9 4 4 11 6 6 10 1 1 1 3 5 6 7 7 7 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 3 5 5 7 13 17 6 8 11 8 11 11 12 14 14 14 16 16 13 11 16 16 10 18 18 106.639 119.8232 98.4356 157.1238 159.4131 163.0165 80.459 134.8211 103.1501 119.7422 106.4283 107.7703 105.4892 101.8659 111.2754 104.3895 105.1962 102.6773 164.7427 117.927 105.8566 100.4287 107.6604 103.6659 102.2683 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 A26 A27 A28 A29 A30 A31 9 7 13 9 7 13 10 11 16 10 11 16 17 15 15 17 15 15 4 5 3 4 5 3 -1 -1 -1 -2 -2 -2 172.3573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.8617 170.7912 173.7766 182.5794 177.4543 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 2 5 2 3 1 1 1 1 1 17 17 17 7 7 3 3 6 6 8 8 12 12 14 14 10 12 5 16 5 5 14 14 1 1 1 1 3 3 3 5 5 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 3 3 5 5 7 7 7 13 13 7 7 7 17 17 15 15 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 7 7 13 13 6 8 11 14 16 3 8 11 10 18 4 16 4 16 4 16 6 18 6 18 13 13 9 9 4 11 4 11 -168.034 -43.3495 137.1574 22.4066 -41.3892 -164.2218 63.3984 75.5943 -32.1316 13.9313 150.5831 -87.0772 75.607 -32.266 85.9961 -26.2672 167.7056 55.4423 -61.2123 -173.4756 68.7094 176.1676 -45.9001 61.558 26.8488 -85.1546 -64.4075 45.1705 -96.4734 25.146 155.7325 -82.6481 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 210 A 204 A 312 210 300.4048523820 18 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= 204 RedAO= T EigKep= 3.63D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 23 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00178 0.00274 0.00424 0.00584 0.00788 0.00880 0.01124 0.01343 0.01573 0.01940 0.02639 0.02684 0.03310 0.03449 0.04119 0.04257 0.05053 0.05306 0.05917 0.06070 0.06216 0.07367 0.07596 0.08150 0.08671 0.09082 0.09490 0.10500 0.10754 0.11878 0.12112 0.13417 0.14984 0.16315 0.18559 0.45753 0.46065 0.49153 0.50384 0.51343 0.52160 0.52325 0.55307 0.55858 0.55915 0.55983 0.58593 -7.19328199e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.81673 1.84763 3.74542 3.49169 1.81567 1.83577 3.77510 1.83649 1.81635 1.87705 1.85568 1.81545 3.43615 3.38824 3.17586 1.85098 3.16462 1.88206 1.82936 1.87233 2.19069 1.76637 2.66525 2.75841 2.68303 1.36620 2.30626 1.82773 2.13409 1.88375 1.87642 1.86673 1.74831 2.22298 1.82981 1.85839 1.89523 2.85086 2.21803 1.86519 1.77643 1.96134 1.78878 1.78690 2.97657 2.88310 2.94983 2.88843 3.22195 3.08120 3.11161 -0.85050 2.51032 0.40043 -0.59681 -2.74721 1.24798 1.47282 -0.53392 0.13729 2.45501 -1.64062 1.60755 -0.29816 1.57658 -0.49269 2.96150 0.89223 -0.96364 -3.03292 1.43430 -2.99270 -0.88991 0.96627 -0.01099 -2.11675 -0.76866 1.21222 -1.89344 0.43211 2.46132 -1.49631 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00006 0.00003 -0.00102 0.00000 0.00002 0.00081 -0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00015 -0.00039 0.00013 0.00000 -0.00030 0.00005 0.00002 0.00003 0.00016 -0.00009 0.00016 -0.00001 -0.00053 0.00024 -0.00033 0.00011 -0.00001 -0.00028 0.00020 0.00007 -0.00003 0.00028 -0.00010 -0.00011 0.00025 -0.00006 0.00029 0.00003 0.00003 0.00047 -0.00003 0.00011 -0.00009 -0.00030 0.00020 -0.00023 -0.00001 -0.00005 -0.00075 -0.00060 -0.00036 -0.00042 0.00084 0.00074 0.00059 0.00077 0.00058 0.00019 -0.00005 -0.00003 -0.00001 -0.00030 0.00035 0.00017 0.00056 0.00037 0.00053 0.00035 0.00015 0.00024 -0.00021 -0.00012 0.00031 0.00006 -0.00052 -0.00058 -0.00073 -0.00028 -0.00069 -0.00023 -0.00001 0.00001 0.00012 -0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00005 0.00007 -0.00017 0.00000 0.00005 -0.00000 0.00001 0.00003 -0.00008 -0.00003 0.00011 0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00005 0.00002 -0.00006 -0.00004 -0.00000 -0.00019 -0.00009 -0.00006 -0.00021 0.00001 -0.00017 -0.00003 0.00003 -0.00009 -0.00002 -0.00019 0.00008 0.00002 0.00005 0.00022 0.00010 0.00016 -0.00001 -0.00010 -0.00013 -0.00008 -0.00000 -0.00009 0.00003 -0.00005 0.00026 0.00004 0.00010 0.00008 -0.00021 0.00005 -0.00003 0.00007 -0.00002 0.00008 -0.00000 0.00010 -0.00039 -0.00048 -0.00012 -0.00021 0.00054 0.00072 -0.00030 -0.00051 0.00000 -0.00022 0.00019 -0.00003 -0.00000 0.00007 0.00015 -0.00118 0.00000 0.00002 0.00082 -0.00003 -0.00001 0.00001 0.00004 0.00000 0.00020 -0.00033 -0.00004 0.00000 -0.00025 0.00005 0.00002 0.00005 0.00008 -0.00012 0.00028 0.00000 -0.00056 0.00025 -0.00030 0.00008 0.00005 -0.00025 0.00014 0.00003 -0.00003 0.00009 -0.00019 -0.00017 0.00004 -0.00005 0.00011 0.00000 0.00006 0.00038 -0.00005 -0.00008 -0.00000 -0.00028 0.00025 -0.00001 0.00009 0.00011 -0.00076 -0.00070 -0.00049 -0.00051 0.00084 0.00065 0.00062 0.00073 0.00084 0.00024 0.00005 0.00004 -0.00022 -0.00024 0.00032 0.00024 0.00053 0.00045 0.00053 0.00045 -0.00024 -0.00024 -0.00033 -0.00033 0.00085 0.00078 -0.00082 -0.00109 -0.00073 -0.00049 -0.00049 -0.00026 1.81673 1.84770 3.74558 3.49051 1.81567 1.83579 3.77592 1.83646 1.81635 1.87706 1.85572 1.81545 3.43635 3.38792 3.17581 1.85098 3.16437 1.88211 1.82938 1.87238 2.19077 1.76626 2.66553 2.75841 2.68247 1.36645 2.30596 1.82781 2.13413 1.88350 1.87657 1.86676 1.74828 2.22307 1.82962 1.85821 1.89527 2.85081 2.21815 1.86519 1.77649 1.96172 1.78873 1.78682 2.97657 2.88282 2.95008 2.88842 3.22204 3.08131 3.11085 -0.85121 2.50983 0.39992 -0.59597 -2.74657 1.24861 1.47355 -0.53308 0.13752 2.45505 -1.64057 1.60734 -0.29840 1.57691 -0.49245 2.96204 0.89268 -0.96311 -3.03247 1.43406 -2.99294 -0.89024 0.96594 -0.01014 -2.11596 -0.76948 1.21113 -1.89417 0.43162 2.46082 -1.49657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001582 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.522779e-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 1 1 1 3 4 5 6 6 7 7 9 9 9 10 11 13 13 15 17 2 3 5 7 15 13 7 17 8 11 10 12 14 17 15 14 16 16 18 0.9614 0.9777 1.982 1.8477 0.9608 0.9714 1.9977 0.9718 0.9612 0.9933 0.982 0.9607 1.8183 1.793 1.6806 0.9795 1.6746 0.9959 0.9681 -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 2 2 3 1 1 7 3 3 3 6 6 8 10 10 12 5 5 14 9 4 4 11 6 6 10 1 1 1 3 5 6 7 7 7 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 3 5 5 7 13 17 6 8 11 8 11 11 12 14 14 14 16 16 13 11 16 16 10 18 18 107.2765 125.5174 101.2057 152.7075 158.0451 153.7263 78.2775 132.1388 104.7209 122.2742 107.931 107.5112 106.9556 100.171 127.3674 104.8402 106.4776 108.5887 163.3423 127.0839 106.8673 101.7821 112.3765 102.4894 102.3816 -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 A26 A27 A28 A29 A30 9 7 13 9 7 10 11 16 10 11 17 15 15 17 15 4 5 3 4 5 -1 -1 -1 -2 -2 170.5449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.1893 169.0127 165.4946 184.6043 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 2 5 2 3 1 1 1 1 1 17 17 17 7 7 3 3 6 6 8 8 12 12 14 14 10 12 5 16 5 5 14 1 1 1 1 3 3 3 5 5 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 3 3 5 5 7 7 7 13 13 7 7 7 17 17 15 15 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 7 7 13 13 6 8 11 14 16 3 8 11 10 18 4 16 4 16 4 16 6 18 6 18 13 13 9 9 4 11 4 178.2822 -48.7303 143.8309 22.9428 -34.1948 -157.4038 71.5042 84.3865 -30.5915 7.8659 140.6614 -94.0004 92.106 -17.0833 90.3316 -28.2293 169.6816 51.1208 -55.2127 -173.7736 82.1793 -171.469 -50.9883 55.3633 -0.6298 -121.2806 -44.041 69.4554 -108.4863 24.7583 141.023 -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) -0.0149178627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.6153,-1.3465,.6077;-2.5169,-1.6689,.6223;-1.6472,-.4181,.8923;-1.156,2.2147,-1.878;-.6868,-1.087,-1.1293;.5171,.3224,1.7094;-1.0196,1.3085,1.1785;-1.3108,2.0545,1.7045;2.307,-.8258,-.6056;1.998,-.6701,.3114;-.8372,1.6397,.2549;2.8432,-.0634,-.8279;-.1364,-.6721,-1.8112;.7844,-.825,-1.5078;-.472,1.8685,-1.3027;-.322,.9233,-1.5943;1.1599,-.3928,1.8489;.6119,-1.1786,1.9273; 0.000000 0.957634 0.000000 0.971570 1.547203 0.000000 4.367040 4.815140 3.853157 0.000000 1.986570 2.599183 2.335955 3.417858 0.000000 2.923336 3.788421 2.429042 4.387355 3.390291 0.000000 2.780164 3.378778 1.859236 3.190865 3.342884 1.901430 0.000000 3.586366 4.060720 2.624169 3.589410 4.276540 2.518162 0.958153 0.000000 4.138550 5.048608 4.248069 4.780725 3.050459 3.143539 4.336395 5.169280 0.000000 3.687928 4.634443 3.699795 4.802331 3.075281 2.265534 3.711078 4.506895 0.980159 0.000000 3.105991 3.728744 2.301491 2.231944 3.061679 2.384243 0.997940 1.580379 4.087196 3.657369 0.000000 4.856425 5.780198 4.821681 4.720766 3.687724 3.463761 4.563831 5.306074 0.958147 1.542842 4.197409 0.000000 2.914227 3.547100 3.107386 3.062249 0.969563 3.716296 3.693339 4.601484 2.728980 3.010153 3.178770 3.196161 0.000000 3.241279 4.018465 3.440812 3.625178 1.541566 3.426209 3.875896 4.795923 1.769804 2.192328 3.436867 2.298010 0.981520 0.000000 3.910620 4.516727 3.380494 0.958419 2.968416 3.527261 2.601896 3.127578 3.932936 3.892368 1.616193 3.866295 2.612656 2.979249 0.000000 3.416593 4.055890 3.120665 1.563171 2.095402 3.461178 2.885006 3.624848 3.308875 3.398974 2.049003 3.402893 1.620752 2.070857 1.000475 0.000000 3.186157 4.080641 2.965773 5.104084 3.572338 0.971767 2.845013 3.480624 2.743697 1.772851 3.264992 3.179131 3.892878 3.405176 4.208248 3.972893 0.000000 2.594184 3.425271 2.598729 5.396317 3.322336 1.519785 3.067276 3.768212 3.068245 2.188896 3.583265 3.716698 3.846195 3.457649 4.570925 4.206244 0.961263 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.8389,-1.0602,1.7336;1.4711,-1.2039,2.4384;1.3464,-1.0353,.9055;1.8064,2.4423,-.6886;-.0745,.6962,1.5686;-.0746,-1.5085,-1.0069;1.6606,-.738,-.9027;2.3386,-1.0078,-1.5237;-2.4836,.3735,-.2746;-2.0195,-.4551,-.5168;1.5376,.248,-.9954;-2.6161,.843,-1.0993;-.4456,1.491,1.1555;-1.2789,1.1827,.7384;1.123,1.8077,-.9097;.5041,1.7877,-.1239;-.9556,-1.8489,-.7782;-.8429,-2.19,.1134; 1.5942625 1.4711452 1.2175589 -19.14534 -19.14145 -19.12933 -19.12893 -19.11963 -19.11108 -1.04326 -1.02986 -1.02407 -1.02059 -1.00837 -0.99479 -0.57211 -0.55541 -0.53982 -0.53941 -0.53313 -0.52350 -0.44547 -0.42859 -0.41086 -0.39781 -0.39389 -0.36990 -0.34634 -0.33726 -0.32924 -0.32610 -0.31729 -0.30594 -0.00727 0.03224 0.03623 0.04465 0.07078 0.09687 0.10687 0.11625 0.11783 0.13426 0.14540 0.14959 0.16273 0.16518 0.18139 0.18616 0.19191 0.19526 0.20720 0.21415 0.22576 0.23020 0.23852 0.25110 0.25489 0.26208 0.28215 0.28786 0.28963 0.30314 0.31787 0.36308 0.37798 0.38804 0.43152 0.44960 0.48401 0.50416 0.50793 0.52602 0.53075 0.54772 0.56158 0.57072 0.59635 0.61528 0.62311 0.64390 0.91211 0.92772 0.93606 0.95695 0.97120 0.98161 0.99969 1.00294 1.01546 1.02123 1.04089 1.05217 1.05562 1.07774 1.08522 1.08943 1.09867 1.11727 1.19723 1.22621 1.26870 1.27454 1.27735 1.28788 1.29395 1.33089 1.34567 1.35373 1.38930 1.40459 1.42117 1.44340 1.45073 1.46880 1.51515 1.54672 1.58104 1.59065 1.61378 1.63237 1.64317 1.68042 1.71871 1.73410 1.75555 1.77048 1.81626 1.83015 2.01065 2.01556 2.02570 2.03721 2.04224 2.18716 2.20314 2.28815 2.30311 2.34165 2.37256 2.43698 2.47545 2.48350 2.53618 2.56259 2.60314 2.65925 2.66387 2.70346 2.73467 2.76357 2.76941 2.83782 3.06159 3.07737 3.09065 3.11094 3.11519 3.12802 3.13456 3.14140 3.15185 3.16157 3.19065 3.21195 3.28455 3.30824 3.31364 3.33321 3.35565 3.36589 3.64482 3.68795 3.69660 3.70925 3.73420 3.77273 3.88343 3.88420 3.91596 3.91721 3.92576 3.94323 4.96466 4.97419 4.98273 5.00693 5.00978 5.05145 5.34796 5.37390 5.38440 5.41933 5.44927 5.47349 5.63896 5.65370 5.66832 5.68155 5.69649 5.70466 49.85941 49.87923 49.89258 49.91664 49.92745 49.96440 1-A. 4.5267 -0.5504 -0.4806 4.5852 -35.2091 -41.7082 -38.1181 -1.7467 2.6580 -5.0669 3.1361 -3.3631 0.2270 -1.7467 2.6580 -5.0669 38.3944 5.7400 6.4290 15.5895 5.6251 -11.3983 13.6437 -10.5925 1.6373 8.3518 -541.4167 -471.9798 -277.2452 -12.7058 5.6331 18.9116 -31.8858 25.8608 -17.4458 -131.6441 -94.3084 -151.5531 -19.9671 -5.7346 -28.7106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.5083,-1.3075,.6764;-2.3286,-1.7884,.8181;-1.6657,-.38,.943;-1.2119,2.3225,-2.0064;-.6068,-1.0583,-1.071;.5322,.35,1.6788;-1.1234,1.3658,1.2118;-1.4679,2.0696,1.7684;2.401,-.941,-.6107;2.0964,-.708,.2933;-1.0067,1.7373,.298;3.2218,-.465,-.7612;-.0961,-.6107,-1.7657;.8412,-.769,-1.5293;-.6403,1.9539,-1.3278;-.4166,1.0257,-1.6112;1.0711,-.4562,1.7425;.4099,-1.1576,1.6533; 0.000000 0.961373 0.000000 0.977725 1.561565 0.000000 4.523497 5.111185 4.025965 0.000000 1.981991 2.658279 2.374322 3.559652 0.000000 2.813512 3.673939 2.430018 4.529120 3.292773 0.000000 2.753350 3.399404 1.847723 3.358539 3.369611 1.997699 0.000000 3.549444 4.065408 2.592499 3.791881 4.311330 2.639177 0.961173 0.000000 4.132056 5.012898 4.389344 5.064691 3.045105 3.225062 4.589553 5.449039 0.000000 3.674304 4.585185 3.831846 5.041593 3.048243 2.342203 3.938474 4.753469 0.981986 0.000000 3.108969 3.801126 2.309431 2.386391 3.138473 2.489830 0.993294 1.576397 4.428494 3.950851 0.000000 5.015046 5.920558 5.176749 5.383144 3.886710 3.721799 5.111278 5.900523 0.960694 1.561240 4.883892 0.000000 2.905778 3.612063 3.139024 3.147526 0.971449 3.630707 3.718477 4.642786 2.770984 3.009314 3.255995 3.469671 0.000000 3.267330 4.073999 3.542285 3.741662 1.546138 3.411675 3.991280 4.925861 1.818332 2.213876 3.610467 2.519859 0.979495 0.000000 3.925125 4.632462 3.413917 0.960811 3.023312 3.603654 2.651156 3.206950 4.259525 4.147659 1.680591 4.592110 2.658026 3.106321 0.000000 3.445065 4.180439 3.171730 1.571742 2.161255 3.490106 2.929922 3.690058 3.578794 3.598394 2.121281 4.022802 1.674645 2.193084 0.995945 0.000000 2.918007 3.766629 2.852178 5.194896 3.330740 0.971828 2.901199 3.581436 2.746112 1.792981 3.348896 3.300580 3.700428 3.294719 4.261854 3.956811 0.000000 2.157888 2.931734 2.327469 5.304221 2.909601 1.512774 2.985495 3.735490 3.022819 2.212749 3.496298 3.770480 3.499234 3.235167 4.435195 4.013354 0.968056 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.5637,-1.2697,1.5904;.987,-1.666,2.3573;1.2369,-1.2143,.8835;2.0644,2.5217,-.3679;-.2201,.5494,1.5195;-.0936,-1.3841,-1.1428;1.7889,-.7936,-.8289;2.5216,-1.1078,-1.3657;-2.5875,.5192,-.3954;-2.1141,-.277,-.7214;1.8058,.1993,-.8519;-3.0148,.922,-1.1558;-.4633,1.4116,1.1439;-1.2999,1.2481,.6615;1.4575,1.8304,-.645;.7275,1.7982,.0317;-.98,-1.6593,-.855;-.8343,-1.8986,.0717; 1.6759705 1.4133969 1.1417887 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 4.30D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 1.78092123e+00 -2.16531217e-01 -1.89091099e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.004807539 -0.001403884 -0.002436248 -0.003500514 -0.001709056 0.000550052 -0.000881346 0.004155929 0.001998539 -0.001553501 0.002101344 -0.002716759 -0.001682262 -0.002307030 0.001938168 -0.002630288 0.002272000 0.000264103 0.001450551 -0.004100367 0.000959102 -0.001100423 0.002226024 0.001836022 -0.001176293 -0.002436585 -0.002089453 0.000574017 0.000915796 0.002624889 -0.000383356 0.001757148 -0.000333773 0.003521486 0.002394617 -0.000750886 -0.000020799 0.000570661 -0.001257717 0.001199530 -0.001526973 -0.000135198 0.001256424 0.000744254 0.000932026 -0.000398607 -0.000457908 -0.001463773 0.003027746 -0.000041564 -0.001032839 -0.002509906 -0.003154406 0.001113748 0.004807539 0.002004190 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.843482118320 -458.843482401849 -0.000000283530 -458.843482394522 0.000000007327 -458.843482409890 -0.000000015368 -458.843482409929 -0.000000000038 -458.843482409949 -0.000000000021 -458.843482410 6 4.573771115570e+02 -1.682719793016e+03 4.679184110735e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT4629S Fri Sep 30 02:14:01 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.659823 0.289875 0.352755 0.274152 0.336399 0.354659 -0.763170 0.309207 -0.655215 0.387122 0.416810 0.254843 -0.683647 0.394468 -0.689334 0.407722 -0.589401 0.262577 0.00000 -19.14577 -19.14561 -19.12539 -19.12123 -19.11638 -19.10817 -1.04149 -1.02929 -1.01568 -1.01441 -1.00229 -0.99099 -0.57105 -0.55692 -0.53621 -0.53495 -0.52574 -0.51802 -0.44062 -0.42954 -0.40862 -0.39164 -0.39007 -0.36139 -0.34514 -0.34008 -0.32413 -0.32028 -0.31250 -0.30377 -0.00524 0.03116 0.03868 0.04673 0.08192 0.09714 0.10812 0.11326 0.11615 0.13328 0.14744 0.15330 0.16655 0.16842 0.18302 0.19083 0.19393 0.19572 0.20854 0.21582 0.22503 0.23515 0.23687 0.24605 0.25664 0.26428 0.27050 0.28677 0.28798 0.29925 0.31291 0.33333 0.36923 0.41047 0.41396 0.44744 0.49841 0.50069 0.50676 0.52005 0.53494 0.55297 0.55789 0.58160 0.59027 0.60769 0.62022 0.64019 0.90186 0.92907 0.94145 0.95132 0.97124 0.98811 0.99869 1.00531 1.00721 1.02197 1.03246 1.04179 1.05091 1.05897 1.08307 1.09360 1.09685 1.11754 1.20996 1.23349 1.25955 1.27320 1.28346 1.29821 1.32063 1.32698 1.34179 1.36895 1.37753 1.38968 1.41924 1.44000 1.45139 1.47434 1.49890 1.55460 1.57107 1.59078 1.60019 1.63243 1.64656 1.67160 1.72426 1.74446 1.78236 1.79413 1.82944 1.83844 2.00966 2.02034 2.02862 2.02873 2.07627 2.17499 2.20081 2.27200 2.29981 2.31480 2.33669 2.39898 2.45464 2.45904 2.46512 2.47823 2.58441 2.63158 2.64400 2.69977 2.72544 2.74687 2.76716 2.80571 3.05274 3.07611 3.08648 3.10815 3.11662 3.13044 3.13720 3.14262 3.14798 3.16534 3.18951 3.20843 3.29028 3.30539 3.31332 3.32279 3.36379 3.38663 3.66841 3.68114 3.69006 3.70546 3.73818 3.76148 3.88126 3.88647 3.90715 3.91484 3.93226 3.93771 4.95825 4.97440 4.97968 4.98898 5.00879 5.05384 5.36074 5.36911 5.37632 5.42175 5.44417 5.45195 5.62080 5.63174 5.65125 5.66413 5.67648 5.69796 49.85753 49.87969 49.88359 49.91060 49.91973 49.94996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.679355 0.305648 0.352220 0.276083 0.331951 0.331309 -0.747474 0.309651 -0.665671 0.374365 0.409539 0.268807 -0.669035 0.383179 -0.685961 0.399756 -0.577635 0.282623 -0.00000 1.55575994e+00 -3.22090355e-01 -6.89197461e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9543 -0.8187 -0.1752 4.0420 -33.0522 -39.9998 -37.3087 -3.3133 3.3522 -5.9133 3.7347 -3.2129 -0.5218 -3.3133 3.3522 -5.9133 28.0320 8.6509 6.8928 19.5962 8.0377 -18.3153 7.5285 -14.8470 6.6236 10.0313 -545.1077 -457.2319 -245.7948 -22.1553 15.0744 14.2685 -30.9466 21.1231 -33.4036 -132.9477 -107.9932 -130.1891 -14.7452 4.8533 -31.9792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8434824 7.545E-9 1.259E-5 5.0692161,-0.390205,-4.6790111,1.0305432,-3.4611839,-1.2157874 C01 [X(H12O6)] -1.2828532 0.8059349 0.4833608 -0.000014201 -0.000012674 0.000009913 0.000007139 0.000000718 0.000002498 0.000004422 0.000029205 -0.000010558 0.000005077 -0.000003567 -0.000000555 0.000024946 -0.000004107 0.000010403 0.000011886 0.000006684 -0.000000003 -0.000000912 -0.000023863 0.000006848 -0.000006283 -0.000000940 -0.000005375 0.000018439 0.000011784 0.000002436 -0.000006111 -0.000007002 0.000000329 0.000002549 0.000006891 -0.000008637 -0.000008064 0.000000933 -0.000000401 -0.000011321 0.000025510 -0.000036402 -0.000018816 -0.000033818 0.000016564 -0.000010428 -0.000004380 0.000009576 0.000005139 0.000000857 0.000005168 -0.000003234 0.000009840 0.000012752 -0.000000229 -0.000002069 -0.000014558 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.5083,-1.3075,.6764;-2.3286,-1.7884,.8181;-1.6657,-.38,.943;-1.2119,2.3225,-2.0064;-.6068,-1.0583,-1.071;.5322,.35,1.6788;-1.1234,1.3658,1.2118;-1.4679,2.0696,1.7684;2.401,-.941,-.6107;2.0964,-.708,.2933;-1.0067,1.7373,.298;3.2218,-.465,-.7612;-.0961,-.6107,-1.7657;.8412,-.769,-1.5293;-.6403,1.9539,-1.3278;-.4166,1.0257,-1.6112;1.0711,-.4562,1.7425;.4099,-1.1576,1.6533; Gaussian 16 GINC-CIBELES2-065 LAMSABHI Optimization 6Agua-solo CONF13 gas EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.5083,-1.3075,.6764;-2.3286,-1.7884,.8181;-1.6657,-.38,.943;-1.2119,2.3225,-2.0064;-.6068,-1.0583,-1.071;.5322,.35,1.6788;-1.1234,1.3658,1.2118;-1.4679,2.0696,1.7684;2.401,-.941,-.6107;2.0964,-.708,.2933;-1.0067,1.7373,.298;3.2218,-.465,-.7612;-.0961,-.6107,-1.7657;.8412,-.769,-1.5293;-.6403,1.9539,-1.3278;-.4166,1.0257,-1.6112;1.0711,-.4562,1.7425;.4099,-1.1576,1.6533; Optimization 6Agua-solo CONF13 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF13/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 5 6 6 7 7 9 9 9 10 11 13 13 15 17 2 3 5 7 15 13 7 17 8 11 10 12 14 17 15 14 16 16 18 0.9614 0.9777 1.982 1.8477 0.9608 0.9714 1.9977 0.9718 0.9612 0.9933 0.982 0.9607 1.8183 1.793 1.6806 0.9795 1.6746 0.9959 0.9681 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 2 2 3 1 1 7 3 3 3 6 6 8 10 10 12 5 5 14 9 4 4 11 6 6 10 1 1 1 3 5 6 7 7 7 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 3 5 5 7 13 17 6 8 11 8 11 11 12 14 14 14 16 16 13 11 16 16 10 18 18 107.2765 125.5174 101.2057 152.7075 158.0451 153.7263 78.2775 132.1388 104.7209 122.2742 107.931 107.5112 106.9556 100.171 127.3674 104.8402 106.4776 108.5887 163.3423 127.0839 106.8673 101.7821 112.3765 102.4894 102.3816 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 A26 A27 A28 A29 A30 A31 9 7 13 9 7 13 10 11 16 10 11 16 17 15 15 17 15 15 4 5 3 4 5 3 -1 -1 -1 -2 -2 -2 170.5449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.1893 169.0127 165.4946 184.6043 176.54 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 2 5 2 3 1 1 1 1 1 17 17 17 7 7 3 3 6 6 8 8 12 12 14 14 10 12 5 16 5 5 14 14 1 1 1 1 3 3 3 5 5 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 3 3 5 5 7 7 7 13 13 7 7 7 17 17 15 15 15 15 15 15 17 17 17 17 14 14 14 14 15 15 15 15 7 7 13 13 6 8 11 14 16 3 8 11 10 18 4 16 4 16 4 16 6 18 6 18 13 13 9 9 4 11 4 11 178.2822 -48.7303 143.8309 22.9428 -34.1948 -157.4038 71.5042 84.3865 -30.5915 7.8659 140.6614 -94.0004 92.106 -17.0833 90.3316 -28.2293 169.6816 51.1208 -55.2127 -173.7736 82.1793 -171.469 -50.9883 55.3633 -0.6298 -121.2806 -44.041 69.4554 -108.4863 24.7583 141.023 -85.7323 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. 0.00031 0.00066 0.00078 0.00091 0.00120 0.00134 0.00251 0.00293 0.00417 0.00468 0.00642 0.00666 0.00803 0.00892 0.01112 0.01219 0.01307 0.01348 0.01509 0.01618 0.01673 0.01815 0.02018 0.02094 0.02312 0.02425 0.02521 0.02746 0.02964 0.03497 0.05724 0.06243 0.06979 0.07822 0.08357 0.08616 0.40449 0.41631 0.44610 0.46293 0.47071 0.48434 0.49787 0.51402 0.54258 0.54320 0.54376 0.54455 Angle between quadratic step and forces= 69.81 degrees. 1 2 3 0.00203602 0.00000327 0.00000000 0.00000371 0.00000075 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.81673 1.84763 3.74542 3.49169 1.81567 1.83577 3.77510 1.83649 1.81635 1.87705 1.85568 1.81545 3.43615 3.38824 3.17586 1.85098 3.16462 1.88206 1.82936 1.87233 2.19069 1.76637 2.66525 2.75841 2.68303 1.36620 2.30626 1.82773 2.13409 1.88375 1.87642 1.86673 1.74831 2.22298 1.82981 1.85839 1.89523 2.85086 2.21803 1.86519 1.77643 1.96134 1.78878 1.78690 2.97657 2.88310 2.94983 2.88843 3.22195 3.08120 3.11161 -0.85050 2.51032 0.40043 -0.59681 -2.74721 1.24798 1.47282 -0.53392 0.13729 2.45501 -1.64062 1.60755 -0.29816 1.57658 -0.49269 2.96150 0.89223 -0.96364 -3.03292 1.43430 -2.99270 -0.88991 0.96627 -0.01099 -2.11675 -0.76866 1.21222 -1.89344 0.43211 2.46132 -1.49631 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00216 -0.00001 0.00000 0.00286 -0.00009 -0.00000 0.00002 -0.00000 -0.00000 0.00051 0.00028 -0.00041 0.00001 -0.00002 0.00001 0.00008 0.00013 0.00106 0.00002 0.00095 -0.00058 -0.00312 0.00070 -0.00122 -0.00010 0.00176 -0.00127 0.00001 -0.00014 -0.00014 -0.00194 -0.00029 -0.00038 -0.00073 0.00008 0.00065 0.00000 0.00076 0.00051 -0.00009 -0.00053 0.00039 -0.00039 0.00039 0.00021 0.00042 0.00037 -0.00395 -0.00261 0.00281 0.00192 0.00189 -0.00079 0.00074 -0.00121 -0.00009 0.00092 0.00042 0.00064 -0.00051 -0.00005 0.00307 0.00184 0.00359 0.00237 0.00497 0.00375 -0.00636 -0.00651 -0.00363 -0.00378 0.00799 0.00961 -0.00726 -0.00815 -0.00301 -0.00160 -0.00233 -0.00092 1.81671 1.84777 3.74572 3.48953 1.81566 1.83578 3.77796 1.83640 1.81635 1.87708 1.85568 1.81545 3.43666 3.38852 3.17545 1.85099 3.16460 1.88207 1.82944 1.87245 2.19175 1.76639 2.66620 2.75783 2.67991 1.36690 2.30503 1.82762 2.13584 1.88248 1.87643 1.86659 1.74817 2.22104 1.82952 1.85801 1.89450 2.85094 2.21869 1.86519 1.77720 1.96185 1.78869 1.78636 2.97696 2.88270 2.95022 2.88864 3.22238 3.08157 3.10766 -0.85311 2.51314 0.40235 -0.59492 -2.74800 1.24872 1.47161 -0.53401 0.13820 2.45543 -1.63997 1.60704 -0.29821 1.57965 -0.49085 2.96509 0.89460 -0.95867 -3.02917 1.42794 -2.99921 -0.89354 0.96250 -0.00301 -2.10714 -0.77592 1.20408 -1.89645 0.43051 2.45899 -1.49723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.008726 0.002037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.835278e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.5954690347 18 18 18 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) -0.0146810594 0.000000 0.961373 0.000000 0.977725 1.561565 0.000000 4.523497 5.111185 4.025965 0.000000 1.981991 2.658279 2.374322 3.559652 0.000000 2.813512 3.673939 2.430018 4.529120 3.292773 0.000000 2.753350 3.399404 1.847723 3.358539 3.369611 1.997699 0.000000 3.549444 4.065408 2.592499 3.791881 4.311330 2.639177 0.961173 0.000000 4.132056 5.012898 4.389344 5.064691 3.045105 3.225062 4.589553 5.449039 0.000000 3.674304 4.585185 3.831846 5.041593 3.048243 2.342203 3.938474 4.753469 0.981986 0.000000 3.108969 3.801126 2.309431 2.386391 3.138473 2.489830 0.993294 1.576397 4.428494 3.950851 0.000000 5.015046 5.920558 5.176749 5.383144 3.886710 3.721799 5.111278 5.900523 0.960694 1.561240 4.883892 0.000000 2.905778 3.612063 3.139024 3.147526 0.971449 3.630707 3.718477 4.642786 2.770984 3.009314 3.255995 3.469671 0.000000 3.267330 4.073999 3.542285 3.741662 1.546138 3.411675 3.991280 4.925861 1.818332 2.213876 3.610467 2.519859 0.979495 0.000000 3.925125 4.632462 3.413917 0.960811 3.023312 3.603654 2.651156 3.206950 4.259525 4.147659 1.680591 4.592110 2.658026 3.106321 0.000000 3.445065 4.180439 3.171730 1.571742 2.161255 3.490106 2.929922 3.690058 3.578794 3.598394 2.121281 4.022802 1.674645 2.193084 0.995945 0.000000 2.918007 3.766629 2.852178 5.194896 3.330740 0.971828 2.901199 3.581436 2.746112 1.792981 3.348896 3.300580 3.700428 3.294719 4.261854 3.956811 0.000000 2.157888 2.931734 2.327469 5.304221 2.909601 1.512774 2.985495 3.735490 3.022819 2.212749 3.496298 3.770480 3.499234 3.235167 4.435195 4.013354 0.968056 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.5637,-1.2697,1.5904;.987,-1.666,2.3573;1.2369,-1.2143,.8835;2.0644,2.5217,-.3679;-.2201,.5494,1.5195;-.0936,-1.3841,-1.1428;1.7889,-.7936,-.8289;2.5216,-1.1078,-1.3657;-2.5875,.5192,-.3954;-2.1141,-.277,-.7214;1.8058,.1993,-.8519;-3.0148,.922,-1.1558;-.4633,1.4116,1.1439;-1.2999,1.2481,.6615;1.4575,1.8304,-.645;.7275,1.7982,.0317;-.98,-1.6593,-.855;-.8343,-1.8986,.0717; 1.6759705 1.4133969 1.1417887 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= 204 RedAO= T EigKep= 4.30D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.843482409949 -458.843482410 1 4.573771145647e+02 -1.682719806629e+03 4.679184216792e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.58D+01 1.17D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.28D+00 1.80D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.27D-02 1.30D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.58D-05 6.59D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 6.47D-08 2.37D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.75D-11 7.77D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.10D-14 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.662 -0.811 53.161 -0.061 -0.781 49.876 62.184 -1.046 60.907 -0.327 -1.565 60.274 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1316.200S Fri Sep 30 02:17:02 2022 -19.14577 -19.14561 -19.12539 -19.12123 -19.11638 -19.10817 -1.04149 -1.02929 -1.01568 -1.01441 -1.00229 -0.99099 -0.57105 -0.55692 -0.53621 -0.53495 -0.52574 -0.51802 -0.44062 -0.42954 -0.40862 -0.39164 -0.39007 -0.36139 -0.34514 -0.34008 -0.32413 -0.32028 -0.31250 -0.30377 -0.00524 0.03116 0.03868 0.04673 0.08192 0.09714 0.10812 0.11326 0.11615 0.13328 0.14744 0.15330 0.16655 0.16842 0.18302 0.19083 0.19393 0.19572 0.20854 0.21582 0.22503 0.23515 0.23687 0.24605 0.25664 0.26428 0.27050 0.28677 0.28798 0.29925 0.31291 0.33333 0.36923 0.41047 0.41396 0.44744 0.49841 0.50069 0.50676 0.52005 0.53494 0.55297 0.55789 0.58160 0.59027 0.60769 0.62022 0.64019 0.90186 0.92907 0.94145 0.95132 0.97124 0.98811 0.99869 1.00531 1.00721 1.02197 1.03246 1.04179 1.05091 1.05897 1.08307 1.09360 1.09685 1.11754 1.20996 1.23349 1.25955 1.27320 1.28345 1.29821 1.32063 1.32698 1.34179 1.36895 1.37753 1.38968 1.41924 1.44000 1.45139 1.47434 1.49889 1.55460 1.57107 1.59078 1.60019 1.63243 1.64656 1.67160 1.72426 1.74446 1.78236 1.79413 1.82944 1.83844 2.00966 2.02034 2.02862 2.02873 2.07627 2.17499 2.20081 2.27200 2.29981 2.31480 2.33669 2.39898 2.45464 2.45904 2.46512 2.47823 2.58441 2.63158 2.64400 2.69977 2.72544 2.74687 2.76716 2.80571 3.05274 3.07611 3.08648 3.10815 3.11662 3.13044 3.13720 3.14262 3.14798 3.16534 3.18951 3.20843 3.29028 3.30539 3.31332 3.32279 3.36379 3.38663 3.66841 3.68114 3.69006 3.70546 3.73818 3.76148 3.88126 3.88647 3.90715 3.91484 3.93226 3.93771 4.95825 4.97440 4.97968 4.98898 5.00879 5.05384 5.36074 5.36911 5.37632 5.42175 5.44417 5.45195 5.62080 5.63174 5.65125 5.66413 5.67648 5.69796 49.85753 49.87969 49.88359 49.91060 49.91973 49.94996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.679355 0.305648 0.352220 0.276083 0.331951 0.331309 -0.747474 0.309652 -0.665671 0.374365 0.409539 0.268807 -0.669035 0.383179 -0.685961 0.399756 -0.577635 0.282623 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.021486 -0.028284 -0.022499 0.046095 -0.010123 0.036297 -0.00000 1.55576015e+00 -3.22090399e-01 -6.89201192e-02 5.46616126e+01 -8.11341575e-01 5.31605189e+01 -6.14047484e-02 -7.81416758e-01 4.98760779e+01 -6.6832 -3.5251 -0.0009 -0.0007 -0.0005 3.0459 53.3197 56.9132 76.7654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.3160 56.9125 76.7652 87.5573 112.7358 153.7642 182.0904 207.0200 215.2463 229.5209 247.4454 255.0418 265.6306 283.1299 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48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.5083,-1.3075,.6764;-2.3286,-1.7884,.8181;-1.6657,-.38,.943;-1.2119,2.3225,-2.0064;-.6068,-1.0583,-1.071;.5322,.35,1.6788;-1.1234,1.3658,1.2118;-1.4679,2.0696,1.7684;2.401,-.941,-.6107;2.0964,-.708,.2933;-1.0067,1.7373,.298;3.2218,-.465,-.7612;-.0961,-.6107,-1.7657;.8412,-.769,-1.5293;-.6403,1.9539,-1.3278;-.4166,1.0257,-1.6112;1.0711,-.4562,1.7425;.4099,-1.1576,1.6533; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF13 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.5954690347 18 18 18 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) -0.0146810594 0.000000 0.961373 0.000000 0.977725 1.561565 0.000000 4.523497 5.111185 4.025965 0.000000 1.981991 2.658279 2.374322 3.559652 0.000000 2.813512 3.673939 2.430018 4.529120 3.292773 0.000000 2.753350 3.399404 1.847723 3.358539 3.369611 1.997699 0.000000 3.549444 4.065408 2.592499 3.791881 4.311330 2.639177 0.961173 0.000000 4.132056 5.012898 4.389344 5.064691 3.045105 3.225062 4.589553 5.449039 0.000000 3.674304 4.585185 3.831846 5.041593 3.048243 2.342203 3.938474 4.753469 0.981986 0.000000 3.108969 3.801126 2.309431 2.386391 3.138473 2.489830 0.993294 1.576397 4.428494 3.950851 0.000000 5.015046 5.920558 5.176749 5.383144 3.886710 3.721799 5.111278 5.900523 0.960694 1.561240 4.883892 0.000000 2.905778 3.612063 3.139024 3.147526 0.971449 3.630707 3.718477 4.642786 2.770984 3.009314 3.255995 3.469671 0.000000 3.267330 4.073999 3.542285 3.741662 1.546138 3.411675 3.991280 4.925861 1.818332 2.213876 3.610467 2.519859 0.979495 0.000000 3.925125 4.632462 3.413917 0.960811 3.023312 3.603654 2.651156 3.206950 4.259525 4.147659 1.680591 4.592110 2.658026 3.106321 0.000000 3.445065 4.180439 3.171730 1.571742 2.161255 3.490106 2.929922 3.690058 3.578794 3.598394 2.121281 4.022802 1.674645 2.193084 0.995945 0.000000 2.918007 3.766629 2.852178 5.194896 3.330740 0.971828 2.901199 3.581436 2.746112 1.792981 3.348896 3.300580 3.700428 3.294719 4.261854 3.956811 0.000000 2.157888 2.931734 2.327469 5.304221 2.909601 1.512774 2.985495 3.735490 3.022819 2.212749 3.496298 3.770480 3.499234 3.235167 4.435195 4.013354 0.968056 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.5637,-1.2697,1.5904;.987,-1.666,2.3573;1.2369,-1.2143,.8835;2.0644,2.5217,-.3679;-.2201,.5494,1.5195;-.0936,-1.3841,-1.1428;1.7889,-.7936,-.8289;2.5216,-1.1078,-1.3657;-2.5875,.5192,-.3954;-2.1141,-.277,-.7214;1.8058,.1993,-.8519;-3.0148,.922,-1.1558;-.4633,1.4116,1.1439;-1.2999,1.2481,.6615;1.4575,1.8304,-.645;.7275,1.7982,.0317;-.98,-1.6593,-.855;-.8343,-1.8986,.0717; 1.6759705 1.4133969 1.1417887 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= 204 RedAO= T EigKep= 4.30D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.843482409953 -458.843482410 1 4.573771098822e+02 -1.682719805875e+03 4.679184256077e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT31.900S Fri Sep 30 02:17:06 2022 -19.14577 -19.14561 -19.12539 -19.12123 -19.11638 -19.10817 -1.04149 -1.02929 -1.01568 -1.01441 -1.00229 -0.99099 -0.57105 -0.55692 -0.53621 -0.53495 -0.52574 -0.51802 -0.44062 -0.42954 -0.40862 -0.39164 -0.39007 -0.36139 -0.34514 -0.34008 -0.32413 -0.32028 -0.31250 -0.30377 -0.00524 0.03116 0.03868 0.04673 0.08192 0.09714 0.10812 0.11326 0.11615 0.13328 0.14744 0.15330 0.16655 0.16842 0.18302 0.19083 0.19393 0.19572 0.20854 0.21582 0.22503 0.23515 0.23687 0.24605 0.25664 0.26428 0.27050 0.28677 0.28798 0.29925 0.31291 0.33333 0.36923 0.41047 0.41396 0.44744 0.49841 0.50069 0.50676 0.52005 0.53494 0.55297 0.55789 0.58160 0.59027 0.60769 0.62022 0.64019 0.90186 0.92907 0.94145 0.95132 0.97124 0.98811 0.99869 1.00531 1.00721 1.02197 1.03246 1.04179 1.05091 1.05897 1.08307 1.09360 1.09685 1.11754 1.20996 1.23349 1.25955 1.27320 1.28345 1.29821 1.32063 1.32698 1.34179 1.36895 1.37753 1.38968 1.41924 1.44000 1.45139 1.47434 1.49890 1.55460 1.57107 1.59078 1.60019 1.63243 1.64656 1.67160 1.72426 1.74446 1.78236 1.79413 1.82944 1.83844 2.00966 2.02034 2.02862 2.02873 2.07627 2.17499 2.20081 2.27200 2.29981 2.31480 2.33669 2.39898 2.45464 2.45904 2.46512 2.47823 2.58441 2.63158 2.64400 2.69977 2.72544 2.74687 2.76716 2.80571 3.05274 3.07612 3.08648 3.10815 3.11662 3.13044 3.13720 3.14262 3.14798 3.16534 3.18951 3.20843 3.29028 3.30539 3.31332 3.32279 3.36379 3.38663 3.66841 3.68114 3.69006 3.70546 3.73818 3.76148 3.88126 3.88647 3.90715 3.91484 3.93226 3.93771 4.95825 4.97440 4.97968 4.98898 5.00879 5.05384 5.36074 5.36911 5.37632 5.42175 5.44417 5.45195 5.62080 5.63174 5.65125 5.66413 5.67648 5.69796 49.85753 49.87969 49.88359 49.91060 49.91973 49.94996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.679355 0.305648 0.352220 0.276083 0.331950 0.331309 -0.747474 0.309651 -0.665671 0.374365 0.409539 0.268807 -0.669034 0.383179 -0.685961 0.399756 -0.577635 0.282623 -0.00000 3.9543 -0.8187 -0.1752 4.0420 -33.0522 -39.9998 -37.3087 -3.3133 3.3522 -5.9133 3.7347 -3.2129 -0.5218 -3.3133 3.3522 -5.9133 28.0320 8.6509 6.8928 19.5962 8.0377 -18.3153 7.5285 -14.8470 6.6236 10.0313 -545.1077 -457.2319 -245.7948 -22.1553 15.0744 14.2685 -30.9466 21.1231 -33.4036 -132.9477 -107.9932 -130.1891 -14.7452 4.8533 -31.9792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-065 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8434824 RMSD=2.297e-09 Dipole=-1.2828533,0.8059349,0.4833606 Quadrupole=5.0692157,-0.3902058,-4.6790099,1.0305434,-3.4611844,-1.215787 PG=C01 [X(H12O6)] 0 -1.5083306834 -1.3074696936 0.6763838699 0 -2.3286388389 -1.7883535843 0.8180984443 0 -1.6656607148 -0.380036628 0.9429567954 0 -1.211878136 2.3225286869 -2.0063853812 0 -0.6068220299 -1.0583234722 -1.0710422514 0 0.5321876692 0.3500395757 1.6787805194 0 -1.1234172848 1.3657556799 1.2117735175 0 -1.4679125306 2.0695815369 1.7683762463 0 2.4010024434 -0.9409588294 -0.6107339931 0 2.0964430728 -0.7080041086 0.2932972878 0 -1.0066951698 1.7373448475 0.2980277696 0 3.221811615 -0.4649678232 -0.7611934145 0 -0.0960790412 -0.6107239266 -1.7656715004 0 0.8412091847 -0.7689548084 -1.5293158026 0 -0.6402638791 1.9538830697 -1.3277726629 0 -0.4166448736 1.0256798862 -1.6112145224 0 1.071113193 -0.4561578427 1.742453633 0 0.4098930677 -1.1575685376 1.6533330245 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.5083,-1.3075,.6764;-2.3286,-1.7884,.8181;-1.6657,-.38,.943;-1.2119,2.3225,-2.0064;-.6068,-1.0583,-1.071;.5322,.35,1.6788;-1.1234,1.3658,1.2118;-1.4679,2.0696,1.7684;2.401,-.941,-.6107;2.0964,-.708,.2933;-1.0067,1.7373,.298;3.2218,-.465,-.7612;-.0961,-.6107,-1.7657;.8412,-.769,-1.5293;-.6403,1.9539,-1.3278;-.4166,1.0257,-1.6112;1.0711,-.4562,1.7425;.4099,-1.1576,1.6533; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF13 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.5954690347 18 18 18 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) -0.0146810594 0.000000 0.961373 0.000000 0.977725 1.561565 0.000000 4.523497 5.111185 4.025965 0.000000 1.981991 2.658279 2.374322 3.559652 0.000000 2.813512 3.673939 2.430018 4.529120 3.292773 0.000000 2.753350 3.399404 1.847723 3.358539 3.369611 1.997699 0.000000 3.549444 4.065408 2.592499 3.791881 4.311330 2.639177 0.961173 0.000000 4.132056 5.012898 4.389344 5.064691 3.045105 3.225062 4.589553 5.449039 0.000000 3.674304 4.585185 3.831846 5.041593 3.048243 2.342203 3.938474 4.753469 0.981986 0.000000 3.108969 3.801126 2.309431 2.386391 3.138473 2.489830 0.993294 1.576397 4.428494 3.950851 0.000000 5.015046 5.920558 5.176749 5.383144 3.886710 3.721799 5.111278 5.900523 0.960694 1.561240 4.883892 0.000000 2.905778 3.612063 3.139024 3.147526 0.971449 3.630707 3.718477 4.642786 2.770984 3.009314 3.255995 3.469671 0.000000 3.267330 4.073999 3.542285 3.741662 1.546138 3.411675 3.991280 4.925861 1.818332 2.213876 3.610467 2.519859 0.979495 0.000000 3.925125 4.632462 3.413917 0.960811 3.023312 3.603654 2.651156 3.206950 4.259525 4.147659 1.680591 4.592110 2.658026 3.106321 0.000000 3.445065 4.180439 3.171730 1.571742 2.161255 3.490106 2.929922 3.690058 3.578794 3.598394 2.121281 4.022802 1.674645 2.193084 0.995945 0.000000 2.918007 3.766629 2.852178 5.194896 3.330740 0.971828 2.901199 3.581436 2.746112 1.792981 3.348896 3.300580 3.700428 3.294719 4.261854 3.956811 0.000000 2.157888 2.931734 2.327469 5.304221 2.909601 1.512774 2.985495 3.735490 3.022819 2.212749 3.496298 3.770480 3.499234 3.235167 4.435195 4.013354 0.968056 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.5637,-1.2697,1.5904;.987,-1.666,2.3573;1.2369,-1.2143,.8835;2.0644,2.5217,-.3679;-.2201,.5494,1.5195;-.0936,-1.3841,-1.1428;1.7889,-.7936,-.8289;2.5216,-1.1078,-1.3657;-2.5875,.5192,-.3954;-2.1141,-.277,-.7214;1.8058,.1993,-.8519;-3.0148,.922,-1.1558;-.4633,1.4116,1.1439;-1.2999,1.2481,.6615;1.4575,1.8304,-.645;.7275,1.7982,.0317;-.98,-1.6593,-.855;-.8343,-1.8986,.0717; 1.6759705 1.4133969 1.1417887 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= 204 RedAO= T EigKep= 4.30D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.843482409953 -458.843482410 1 4.573771098822e+02 -1.682719805875e+03 4.679184256077e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 7.3364 169.00 0.0205 0.000 30 31 0.68996 -458.573874870 2 Singlet-A 7.5415 164.40 0.0302 0.000 28 31 0.18112 29 31 0.66262 3 Singlet-A 7.7208 160.58 0.0478 0.000 27 31 0.44399 27 32 0.11857 28 31 0.49461 4 Singlet-A 7.7670 159.63 0.0214 0.000 27 31 0.49936 28 31 -0.42251 29 31 0.14325 5 Singlet-A 7.9930 155.12 0.0563 0.000 26 31 0.65689 26 32 -0.17515 6 Singlet-A 8.1489 152.15 0.0773 0.000 25 31 0.66091 25 32 0.12723 7 Singlet-A 8.2507 150.27 0.0243 0.000 28 31 -0.12694 28 33 0.14673 29 31 0.12963 29 33 -0.29108 29 34 0.11340 30 31 -0.11160 30 32 -0.10030 30 33 0.52127 30 34 -0.14829 8 Singlet-A 8.3827 147.90 0.0063 0.000 29 32 0.15238 30 32 0.64437 30 33 0.12999 30 34 0.11023 9 Singlet-A 8.6011 144.15 0.0235 0.000 27 32 -0.17020 27 34 -0.19871 28 33 -0.12559 29 33 0.42101 30 32 -0.13484 30 33 0.33776 30 34 0.23178 10 Singlet-A 8.6316 143.64 0.0125 0.000 27 31 0.11440 27 32 -0.28081 27 33 -0.12745 27 34 -0.24250 28 34 -0.13320 29 32 0.38711 29 33 -0.21355 29 34 0.10990 30 32 -0.15919 30 33 -0.17612 30 34 0.14225 11 Singlet-A 8.6651 143.08 0.0072 0.000 27 32 0.16559 27 33 0.10678 27 34 0.16188 28 32 0.28916 29 32 0.50316 29 33 0.18729 29 34 -0.10371 30 33 0.13373 12 Singlet-A 8.7716 141.35 0.0024 0.000 27 32 0.28137 28 33 -0.11940 29 33 -0.18800 29 34 0.16712 30 34 0.53057 13 Singlet-A 8.8134 140.68 0.0149 0.000 24 31 0.61400 28 33 0.18811 30 34 0.17279 14 Singlet-A 8.8667 139.83 0.0329 0.000 24 31 -0.11708 27 32 0.12992 27 34 0.13912 28 32 -0.35332 28 33 0.46114 29 32 0.15601 29 33 0.17721 30 34 0.13498 15 Singlet-A 8.8984 139.33 0.0208 0.000 24 31 -0.10144 26 32 -0.10943 27 33 -0.20406 27 34 -0.11366 28 32 0.47465 28 33 0.32530 28 34 -0.18128 29 32 -0.12738 16 Singlet-A 8.9502 138.53 0.0008 0.000 24 31 0.16519 25 32 0.17235 27 32 0.43353 27 33 -0.26635 27 34 -0.30234 30 34 -0.15641 17 Singlet-A 9.0380 137.18 0.0099 0.000 24 31 -0.11360 26 31 0.18295 26 32 0.59964 26 33 0.12933 26 34 -0.10839 29 34 -0.11848 18 Singlet-A 9.1091 136.11 0.0066 0.000 26 32 0.10715 28 32 0.11266 29 33 0.19434 29 34 0.61825 30 34 -0.11484 19 Singlet-A 9.2096 134.63 0.0093 0.000 25 31 -0.12522 25 32 0.57370 25 33 -0.16046 25 34 -0.14273 27 32 -0.14101 27 33 0.23213 20 Singlet-A 9.2442 134.12 0.0006 0.000 25 32 -0.11156 27 32 0.14713 27 33 0.52929 27 34 -0.35847 28 33 0.12376 28 34 -0.13612 PT1281.600S Fri Sep 30 02:20:01 2022 -19.14577 -19.14561 -19.12539 -19.12123 -19.11638 -19.10817 -1.04149 -1.02929 -1.01568 -1.01441 -1.00229 -0.99099 -0.57105 -0.55692 -0.53621 -0.53495 -0.52574 -0.51802 -0.44062 -0.42954 -0.40862 -0.39164 -0.39007 -0.36139 -0.34514 -0.34008 -0.32413 -0.32028 -0.31250 -0.30377 -0.00524 0.03116 0.03868 0.04673 0.08192 0.09714 0.10812 0.11326 0.11615 0.13328 0.14744 0.15330 0.16655 0.16842 0.18302 0.19083 0.19393 0.19572 0.20854 0.21582 0.22503 0.23515 0.23687 0.24605 0.25664 0.26428 0.27050 0.28677 0.28798 0.29925 0.31291 0.33333 0.36923 0.41047 0.41396 0.44744 0.49841 0.50069 0.50676 0.52005 0.53494 0.55297 0.55789 0.58160 0.59027 0.60769 0.62022 0.64019 0.90186 0.92907 0.94145 0.95132 0.97124 0.98811 0.99869 1.00531 1.00721 1.02197 1.03246 1.04179 1.05091 1.05897 1.08307 1.09360 1.09685 1.11754 1.20996 1.23349 1.25955 1.27320 1.28345 1.29821 1.32063 1.32698 1.34179 1.36895 1.37753 1.38968 1.41924 1.44000 1.45139 1.47434 1.49890 1.55460 1.57107 1.59078 1.60019 1.63243 1.64656 1.67160 1.72426 1.74446 1.78236 1.79413 1.82944 1.83844 2.00966 2.02034 2.02862 2.02873 2.07627 2.17499 2.20081 2.27200 2.29981 2.31480 2.33669 2.39898 2.45464 2.45904 2.46512 2.47823 2.58441 2.63158 2.64400 2.69977 2.72544 2.74687 2.76716 2.80571 3.05274 3.07612 3.08648 3.10815 3.11662 3.13044 3.13720 3.14262 3.14798 3.16534 3.18951 3.20843 3.29028 3.30539 3.31332 3.32279 3.36379 3.38663 3.66841 3.68114 3.69006 3.70546 3.73818 3.76148 3.88126 3.88647 3.90715 3.91484 3.93226 3.93771 4.95825 4.97440 4.97968 4.98898 5.00879 5.05384 5.36074 5.36911 5.37632 5.42175 5.44417 5.45195 5.62080 5.63174 5.65125 5.66413 5.67648 5.69796 49.85753 49.87969 49.88359 49.91060 49.91973 49.94996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.679355 0.305648 0.352220 0.276083 0.331950 0.331309 -0.747474 0.309651 -0.665671 0.374365 0.409539 0.268807 -0.669034 0.383179 -0.685961 0.399756 -0.577635 0.282623 0.00000 3.9543 -0.8187 -0.1752 4.0420 -33.0522 -39.9998 -37.3087 -3.3133 3.3522 -5.9133 3.7347 -3.2129 -0.5218 -3.3133 3.3522 -5.9133 28.0320 8.6509 6.8928 19.5962 8.0377 -18.3153 7.5285 -14.8470 6.6236 10.0313 -545.1077 -457.2319 -245.7948 -22.1553 15.0744 14.2685 -30.9466 21.1231 -33.4036 -132.9477 -107.9932 -130.1891 -14.7452 4.8533 -31.9792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-065 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8434824 RMSD=2.297e-09 PG=C01 [X(H12O6)] 0 -1.5083306834 -1.3074696936 0.6763838699 0 -2.3286388389 -1.7883535843 0.8180984443 0 -1.6656607148 -0.380036628 0.9429567954 0 -1.211878136 2.3225286869 -2.0063853812 0 -0.6068220299 -1.0583234722 -1.0710422514 0 0.5321876692 0.3500395757 1.6787805194 0 -1.1234172848 1.3657556799 1.2117735175 0 -1.4679125306 2.0695815369 1.7683762463 0 2.4010024434 -0.9409588294 -0.6107339931 0 2.0964430728 -0.7080041086 0.2932972878 0 -1.0066951698 1.7373448475 0.2980277696 0 3.221811615 -0.4649678232 -0.7611934145 0 -0.0960790412 -0.6107239266 -1.7656715004 0 0.8412091847 -0.7689548084 -1.5293158026 0 -0.6402638791 1.9538830697 -1.3277726629 0 -0.4166448736 1.0256798862 -1.6112145224 0 1.071113193 -0.4561578427 1.742453633 0 0.4098930677 -1.1575685376 1.6533330245 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.5083,-1.3075,.6764;-2.3286,-1.7884,.8181;-1.6657,-.38,.943;-1.2119,2.3225,-2.0064;-.6068,-1.0583,-1.071;.5322,.35,1.6788;-1.1234,1.3658,1.2118;-1.4679,2.0696,1.7684;2.401,-.941,-.6107;2.0964,-.708,.2933;-1.0067,1.7373,.298;3.2218,-.465,-.7612;-.0961,-.6107,-1.7657;.8412,-.769,-1.5293;-.6403,1.9539,-1.3278;-.4166,1.0257,-1.6112;1.0711,-.4562,1.7425;.4099,-1.1576,1.6533; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF13 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 298.5954690347 18 18 18 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) -0.0146810594 0.000000 0.961373 0.000000 0.977725 1.561565 0.000000 4.523497 5.111185 4.025965 0.000000 1.981991 2.658279 2.374322 3.559652 0.000000 2.813512 3.673939 2.430018 4.529120 3.292773 0.000000 2.753350 3.399404 1.847723 3.358539 3.369611 1.997699 0.000000 3.549444 4.065408 2.592499 3.791881 4.311330 2.639177 0.961173 0.000000 4.132056 5.012898 4.389344 5.064691 3.045105 3.225062 4.589553 5.449039 0.000000 3.674304 4.585185 3.831846 5.041593 3.048243 2.342203 3.938474 4.753469 0.981986 0.000000 3.108969 3.801126 2.309431 2.386391 3.138473 2.489830 0.993294 1.576397 4.428494 3.950851 0.000000 5.015046 5.920558 5.176749 5.383144 3.886710 3.721799 5.111278 5.900523 0.960694 1.561240 4.883892 0.000000 2.905778 3.612063 3.139024 3.147526 0.971449 3.630707 3.718477 4.642786 2.770984 3.009314 3.255995 3.469671 0.000000 3.267330 4.073999 3.542285 3.741662 1.546138 3.411675 3.991280 4.925861 1.818332 2.213876 3.610467 2.519859 0.979495 0.000000 3.925125 4.632462 3.413917 0.960811 3.023312 3.603654 2.651156 3.206950 4.259525 4.147659 1.680591 4.592110 2.658026 3.106321 0.000000 3.445065 4.180439 3.171730 1.571742 2.161255 3.490106 2.929922 3.690058 3.578794 3.598394 2.121281 4.022802 1.674645 2.193084 0.995945 0.000000 2.918007 3.766629 2.852178 5.194896 3.330740 0.971828 2.901199 3.581436 2.746112 1.792981 3.348896 3.300580 3.700428 3.294719 4.261854 3.956811 0.000000 2.157888 2.931734 2.327469 5.304221 2.909601 1.512774 2.985495 3.735490 3.022819 2.212749 3.496298 3.770480 3.499234 3.235167 4.435195 4.013354 0.968056 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.5637,-1.2697,1.5904;.987,-1.666,2.3573;1.2369,-1.2143,.8835;2.0644,2.5217,-.3679;-.2201,.5494,1.5195;-.0936,-1.3841,-1.1428;1.7889,-.7936,-.8289;2.5216,-1.1078,-1.3657;-2.5875,.5192,-.3954;-2.1141,-.277,-.7214;1.8058,.1993,-.8519;-3.0148,.922,-1.1558;-.4633,1.4116,1.1439;-1.2999,1.2481,.6615;1.4575,1.8304,-.645;.7275,1.7982,.0317;-.98,-1.6593,-.855;-.8343,-1.8986,.0717; 1.6759705 1.4133969 1.1417887 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= 342 RedAO= T EigKep= 2.57D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.848356528514 -458.862168676257 -0.013812147743 -458.862263394740 -0.000094718483 -458.862314925230 -0.000051530490 -458.862326387177 -0.000011461947 -458.862326544990 -0.000000157813 -458.862326568483 -0.000000023493 -458.862326572594 -0.000000004111 -458.862326572636 -0.000000000042 -458.862326573 9 4.573244947545e+02 -1.682778125336e+03 4.680105160334e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT511.500S Fri Sep 30 02:21:13 2022 -19.14386 -19.14343 -19.12425 -19.12116 -19.11612 -19.10795 -1.03856 -1.02631 -1.01393 -1.01224 -1.00053 -0.98928 -0.56793 -0.55390 -0.53427 -0.53262 -0.52421 -0.51656 -0.43922 -0.42919 -0.40804 -0.39129 -0.39037 -0.36195 -0.34368 -0.33894 -0.32347 -0.32035 -0.31288 -0.30416 -0.00545 0.03048 0.03762 0.04583 0.08076 0.09578 0.10867 0.11262 0.11695 0.13288 0.14682 0.15196 0.16455 0.16704 0.18152 0.18851 0.19124 0.19332 0.20518 0.21339 0.22264 0.23158 0.23329 0.24478 0.25349 0.26159 0.26792 0.27874 0.28465 0.29576 0.30814 0.32519 0.36039 0.39370 0.39669 0.41565 0.47400 0.47998 0.48165 0.48752 0.50161 0.51652 0.52932 0.54003 0.54431 0.55645 0.57344 0.58965 0.60171 0.63583 0.64528 0.66897 0.67424 0.68364 0.69291 0.71579 0.74038 0.75825 0.77090 0.78837 0.79484 0.80356 0.82026 0.83612 0.84018 0.85548 0.86490 0.87519 0.89239 0.89656 0.90886 0.92414 0.93145 0.93880 0.95915 0.96677 0.97604 0.98243 1.00094 1.01365 1.02916 1.04296 1.04888 1.06300 1.07015 1.08812 1.09307 1.10962 1.11105 1.12612 1.13938 1.15026 1.16516 1.19049 1.20219 1.21829 1.22570 1.23575 1.24778 1.25571 1.26873 1.29434 1.30074 1.31667 1.33439 1.34456 1.35819 1.38451 1.40522 1.43827 1.46479 1.46783 1.48634 1.50119 1.51287 1.53929 1.55192 1.56979 1.57541 1.63474 1.65683 1.66883 1.68761 1.70699 1.76672 1.80902 1.81617 1.83559 1.89700 1.93201 1.94883 2.01141 2.02495 2.13624 2.17575 2.18987 2.21404 2.28515 2.63330 2.67090 2.71236 2.72375 2.73609 2.76801 2.77574 2.83652 2.86111 2.89919 2.92517 2.94488 3.06602 3.10900 3.13938 3.15206 3.17584 3.20295 3.21473 3.23373 3.27430 3.29327 3.31879 3.32630 3.33861 3.36479 3.37617 3.39536 3.40034 3.41758 3.43268 3.44598 3.45502 3.46593 3.47908 3.49069 3.49533 3.50572 3.51918 3.53484 3.57929 3.60333 3.78857 3.79369 3.81986 3.84122 3.89970 3.92225 3.98109 4.01571 4.02338 4.05002 4.07441 4.10142 4.12000 4.12980 4.15692 4.18666 4.23628 4.27776 4.31897 4.32103 4.35282 4.37522 4.38929 4.40966 4.60517 4.62560 4.64150 4.64643 4.70018 4.70663 4.80581 4.82144 4.84110 4.84503 4.86588 4.88158 5.03999 5.06016 5.07831 5.08721 5.10459 5.11804 5.13123 5.15272 5.15818 5.16763 5.18039 5.22480 5.24044 5.25421 5.27303 5.27785 5.28416 5.30112 5.31618 5.34797 5.35298 5.36496 5.39033 5.40414 5.43219 5.44078 5.46011 5.47043 5.48335 5.48989 5.51049 5.53119 5.54652 5.58056 5.59177 5.60415 5.60925 5.62378 5.63814 5.69121 5.72201 5.75787 5.76701 5.78295 5.79360 5.79513 5.82300 5.87343 6.90070 6.94592 6.96060 6.99106 6.99424 7.00950 7.02099 7.03954 7.05204 7.06411 7.08902 7.13150 14.33387 14.34377 14.35793 14.36319 14.37413 14.39518 14.40105 14.40759 14.41240 14.42667 14.43502 14.43930 14.44655 14.45050 14.46910 14.47545 14.48306 14.48530 14.66088 14.66411 14.67412 14.68012 14.68896 14.70064 15.03823 15.05157 15.06159 15.07344 15.09355 15.10678 49.98117 50.00013 50.00619 50.03252 50.03962 50.06483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.608526 0.263717 0.348358 0.230565 0.314354 0.319041 -0.689040 0.253267 -0.659610 0.413443 0.448352 0.226143 -0.684291 0.388399 -0.719164 0.475435 -0.580818 0.260376 -0.00000 3.6933 -0.7702 -0.1654 3.7764 -33.0208 -39.5966 -36.9695 -3.1382 3.0025 -5.6181 3.5081 -3.0676 -0.4405 -3.1382 3.0025 -5.6181 26.2522 8.7535 6.8268 18.6080 8.0145 -17.7777 7.2741 -14.4336 6.3228 9.5409 -543.0621 -455.8209 -244.4000 -22.4365 13.1366 14.7948 -28.9914 20.4420 -32.5224 -132.3975 -108.6846 -127.8011 -13.8786 4.4418 -30.5910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-065 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8623266 RMSD=7.975e-09 Dipole=-1.1980255,0.7524926,0.4537547 Quadrupole=4.6831333,-0.2411994,-4.4419339,0.9652798,-3.3027713,-1.1086341 PG=C01 [X(H12O6)] 0 -1.5083306834 -1.3074696936 0.6763838699 0 -2.3286388389 -1.7883535843 0.8180984443 0 -1.6656607148 -0.380036628 0.9429567954 0 -1.211878136 2.3225286869 -2.0063853812 0 -0.6068220299 -1.0583234722 -1.0710422514 0 0.5321876692 0.3500395757 1.6787805194 0 -1.1234172848 1.3657556799 1.2117735175 0 -1.4679125306 2.0695815369 1.7683762463 0 2.4010024434 -0.9409588294 -0.6107339931 0 2.0964430728 -0.7080041086 0.2932972878 0 -1.0066951698 1.7373448475 0.2980277696 0 3.221811615 -0.4649678232 -0.7611934145 0 -0.0960790412 -0.6107239266 -1.7656715004 0 0.8412091847 -0.7689548084 -1.5293158026 0 -0.6402638791 1.9538830697 -1.3277726629 0 -0.4166448736 1.0256798862 -1.6112145224 0 1.071113193 -0.4561578427 1.742453633 0 0.4098930677 -1.1575685376 1.6533330245