Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF6 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:1.2823,1.398,-1.0735;1.93,1.9088,-1.5617;.9526,1.9753,-.3426;-.4285,.602,-1.6665;-1.5297,.6604,1.2646;-1.0031,-.1705,1.4734;-.1664,-1.5058,1.6626;.7368,-1.3179,1.3231;-2.2803,.6597,1.8612;-.5007,-2.1214,.9963;-1.2655,.119,-1.5958;-1.598,.3539,-.7169;2.0374,-1.1006,.0907;1.6078,-1.6978,-.5338;1.9026,-.218,-.2907;-.3786,-2.3938,-1.121;-.71,-3.0316,-1.7533;-.7537,-1.5227,-1.3799;.1379,2.7533,.9114;-.4144,3.4728,.6003;-.4856,2.045,1.1848; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071335/Gau-22350.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071335/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF6/o #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/ CONF6 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 1 3 4 5 5 5 5 6 7 7 8 11 11 13 13 16 16 19 19 2 3 4 15 19 11 6 9 12 21 7 8 10 13 12 18 14 15 17 18 20 21 0.9585 0.988 1.9779 1.8997 1.6857 0.969 1.0056 0.9588 2.0063 1.736 1.5872 0.983 0.9668 1.8049 0.9686 1.7332 0.965 0.9709 0.9574 0.9831 0.9589 0.9824 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 2 2 2 3 3 4 1 6 6 6 9 9 12 6 6 8 7 4 4 12 5 8 8 14 17 3 3 20 1 1 1 1 1 1 4 5 5 5 5 5 5 7 7 7 8 11 11 11 12 13 13 13 16 19 19 19 3 4 15 4 15 15 11 9 12 21 12 21 21 8 10 10 13 12 18 18 11 14 15 15 18 20 21 21 106.9162 130.2539 116.2697 99.6875 107.526 93.6464 157.8044 106.2672 95.5514 110.7102 125.9992 119.9977 95.564 106.399 105.7382 101.6168 157.064 103.995 103.0701 102.5956 157.1535 92.6662 106.1135 104.276 106.52 112.5465 100.43 105.4082 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 1 11 5 1 5 1 11 5 3 6 15 18 21 3 6 15 18 21 19 7 13 16 19 19 7 13 16 19 6 1 5 6 4 6 1 5 6 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.1089 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 176.7751 171.3987 171.4658 165.8122 185.298 184.0524 172.3833 185.3903 179.9369 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 D37 D38 D39 D40 2 2 3 3 4 4 2 2 4 4 15 15 2 3 15 1 1 9 9 12 12 21 21 6 9 21 6 6 9 9 12 12 6 10 7 7 4 18 4 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 8 8 11 11 11 11 13 13 13 13 13 13 19 19 19 19 19 19 4 4 4 11 11 7 7 7 7 7 7 12 12 12 19 19 19 19 19 19 8 8 13 13 12 12 16 16 8 14 8 14 8 14 20 21 20 21 20 21 11 11 11 12 18 8 10 8 10 8 10 11 11 11 3 20 3 20 3 20 13 13 14 15 5 5 17 17 160.4246 -104.9944 38.5358 133.1168 -61.5946 32.9864 66.9742 176.7365 -69.9533 39.809 -164.6422 -54.8799 -178.3511 -56.257 52.2242 35.9665 -70.8064 -158.3274 95.0171 72.3266 -34.3289 -24.5648 -131.2203 -43.3811 -158.1201 68.1162 58.2939 172.4316 -173.8744 -59.7367 -37.8371 76.3007 -80.332 30.1038 -27.0442 78.6443 -47.1162 60.0113 -124.1948 129.1835 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 395.5182818464 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.66D-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 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00216 0.00282 0.00404 0.00553 0.00620 0.00908 0.01036 0.01095 0.01602 0.01645 0.02020 0.02269 0.02875 0.03089 0.03553 0.03787 0.04096 0.04525 0.04671 0.04797 0.05162 0.05187 0.05703 0.06254 0.06685 0.06911 0.07224 0.07454 0.08088 0.08678 0.09117 0.09590 0.10300 0.11205 0.12120 0.13182 0.13269 0.14994 0.16326 0.16872 0.18190 0.46159 0.47110 0.48327 0.48999 0.50959 0.52113 0.52723 0.53155 0.55215 0.55418 0.55751 0.55799 0.56022 0.61311 1.27864 -9.48553141e-08 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 A36 A37 A38 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 D37 D38 D39 D40 1.81715 1.86384 3.63107 3.64700 3.27671 1.83990 1.89784 1.81761 3.69806 3.35899 3.08094 1.85412 1.83666 3.54237 1.83836 3.26438 1.83279 1.83723 1.81613 1.86961 1.81594 1.85648 1.87153 2.23944 2.09663 1.74958 1.88072 1.57670 2.79958 1.86404 1.65892 1.91305 2.21933 2.12417 1.62360 1.87309 1.86920 1.76741 2.63819 1.82043 1.86320 1.85834 2.75499 1.58679 1.91715 1.82578 1.87129 2.19192 1.85223 1.86389 2.86399 3.01505 2.92335 2.93895 2.90552 3.19572 3.22235 3.02384 3.29088 3.22433 2.85843 -1.80070 0.66772 2.29177 -1.06914 0.55491 0.74351 2.87008 -1.62238 0.50418 3.07748 -1.07914 3.12585 -1.03218 0.85486 0.75741 -1.20578 -2.73278 1.69118 1.27363 -0.58560 -0.35288 -2.21210 -0.62006 -2.63654 1.29985 1.12983 -2.81801 -2.92579 -0.59044 -0.52634 1.80901 -1.51705 0.43935 -0.36941 1.47890 -1.02326 0.94341 -2.14043 2.24573 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00000 0.00000 -0.00000 -0.00002 -0.00020 0.00031 0.00005 -0.00001 -0.00002 -0.00002 0.00008 0.00009 0.00000 0.00006 -0.00001 -0.00068 -0.00001 -0.00008 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00010 -0.00048 0.00056 0.00011 -0.00005 -0.00007 -0.00001 0.00002 -0.00020 -0.00013 -0.00039 0.00032 0.00025 0.00006 -0.00018 0.00007 -0.00001 0.00007 0.00023 -0.00005 -0.00010 -0.00038 -0.00010 0.00002 0.00008 0.00027 -0.00028 0.00012 0.00028 -0.00001 -0.00028 -0.00026 0.00013 0.00002 -0.00013 0.00018 0.00002 0.00026 0.00004 -0.00040 -0.00019 -0.00063 -0.00029 -0.00073 -0.00119 -0.00105 -0.00058 -0.00044 -0.00056 -0.00042 0.00027 -0.00010 -0.00015 0.00041 0.00035 -0.00054 -0.00059 -0.00004 -0.00009 -0.00026 -0.00030 -0.00075 -0.00043 -0.00087 0.00014 0.00045 0.00022 0.00054 0.00025 0.00056 -0.00053 -0.00068 0.00083 0.00069 0.00068 0.00095 0.00025 0.00015 -0.00000 0.00001 -0.00013 -0.00013 -0.00006 0.00001 0.00002 -0.00000 0.00014 -0.00047 -0.00017 0.00001 -0.00003 -0.00022 -0.00001 0.00022 -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 0.00003 0.00001 -0.00009 0.00005 -0.00004 0.00002 0.00005 0.00000 0.00000 0.00006 -0.00002 -0.00011 -0.00005 0.00014 -0.00001 0.00002 0.00003 0.00010 -0.00004 0.00004 -0.00009 0.00000 0.00006 -0.00008 0.00001 -0.00001 -0.00017 0.00001 -0.00002 -0.00002 0.00001 0.00013 0.00003 -0.00009 -0.00019 0.00006 -0.00007 0.00009 -0.00008 0.00003 0.00009 -0.00005 0.00000 -0.00003 0.00003 0.00017 0.00005 0.00024 0.00012 0.00018 0.00006 0.00001 -0.00009 -0.00006 -0.00009 0.00002 -0.00014 -0.00016 -0.00003 -0.00005 -0.00019 -0.00022 -0.00027 -0.00028 -0.00027 0.00016 -0.00012 0.00015 -0.00013 0.00006 -0.00021 0.00014 0.00016 -0.00014 -0.00012 0.00033 0.00032 -0.00023 -0.00016 -0.00001 -0.00001 -0.00033 0.00018 -0.00000 0.00000 0.00001 -0.00002 0.00022 -0.00037 -0.00017 0.00006 -0.00005 -0.00090 -0.00002 0.00014 0.00001 -0.00002 -0.00002 -0.00006 -0.00003 -0.00001 -0.00010 -0.00056 0.00061 0.00007 -0.00002 -0.00002 -0.00001 0.00003 -0.00013 -0.00015 -0.00050 0.00027 0.00039 0.00005 -0.00016 0.00010 0.00009 0.00003 0.00027 -0.00014 -0.00010 -0.00032 -0.00018 0.00002 0.00007 0.00009 -0.00027 0.00009 0.00026 0.00000 -0.00015 -0.00023 0.00004 -0.00017 -0.00007 0.00011 0.00012 0.00018 0.00007 -0.00031 -0.00025 -0.00062 -0.00032 -0.00070 -0.00102 -0.00100 -0.00034 -0.00032 -0.00038 -0.00036 0.00028 -0.00019 -0.00021 0.00033 0.00036 -0.00068 -0.00075 -0.00007 -0.00014 -0.00045 -0.00052 -0.00102 -0.00071 -0.00114 0.00029 0.00033 0.00037 0.00041 0.00031 0.00034 -0.00039 -0.00052 0.00069 0.00057 0.00101 0.00127 0.00003 -0.00002 1.81714 1.86383 3.63074 3.64718 3.27671 1.83990 1.89785 1.81760 3.69828 3.35862 3.08077 1.85419 1.83661 3.54147 1.83834 3.26452 1.83280 1.83722 1.81610 1.86956 1.81591 1.85647 1.87143 2.23888 2.09724 1.74965 1.88069 1.57669 2.79957 1.86407 1.65879 1.91290 2.21883 2.12445 1.62399 1.87314 1.86904 1.76751 2.63827 1.82047 1.86347 1.85820 2.75489 1.58647 1.91697 1.82580 1.87136 2.19201 1.85196 1.86398 2.86424 3.01505 2.92320 2.93872 2.90556 3.19554 3.22228 3.02395 3.29099 3.22451 2.85850 -1.80101 0.66747 2.29114 -1.06946 0.55422 0.74249 2.86908 -1.62272 0.50386 3.07711 -1.07949 3.12612 -1.03236 0.85465 0.75774 -1.20541 -2.73346 1.69043 1.27356 -0.58574 -0.35332 -2.21262 -0.62108 -2.63725 1.29871 1.13012 -2.81768 -2.92542 -0.59003 -0.52603 1.80935 -1.51745 0.43884 -0.36872 1.47947 -1.02225 0.94468 -2.14041 2.24571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.001280 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.716394e-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 1 3 4 5 5 5 5 6 7 7 8 11 11 13 13 16 16 19 19 2 3 4 15 19 11 6 9 12 21 7 8 10 13 12 18 14 15 17 18 20 21 0.9616 0.9863 1.9215 1.9299 1.734 0.9736 1.0043 0.9618 1.9569 1.7775 1.6304 0.9812 0.9719 1.8745 0.9728 1.7274 0.9699 0.9722 0.9611 0.9894 0.961 0.9824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 6 6 6 9 9 12 6 6 8 7 4 4 12 5 8 8 14 17 3 3 20 1 1 1 1 1 1 4 5 5 5 5 5 5 7 7 7 8 11 11 11 12 13 13 13 16 19 19 19 3 4 15 4 15 15 11 9 12 21 12 21 21 8 10 10 13 12 18 18 11 14 15 15 18 20 21 21 107.2308 128.3107 120.1281 100.2436 107.7572 90.3385 160.4042 106.8018 95.0493 109.61 127.1583 121.7062 93.0253 107.3203 107.0972 101.2651 151.1569 104.3032 106.7534 106.4753 157.8491 90.9164 109.8447 104.6096 107.2168 125.5877 106.1252 106.7928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 5 1 11 5 1 5 1 11 3 6 15 18 21 3 6 15 18 19 7 13 16 19 19 7 13 16 6 1 5 6 4 6 1 5 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.7496 167.4957 168.3894 166.4743 183.101 184.6271 173.2536 188.5534 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 D37 D38 D39 2 2 3 3 4 4 2 2 4 4 15 15 2 3 15 1 1 9 9 12 12 21 21 6 9 21 6 6 9 9 12 12 6 10 7 7 4 18 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 8 8 11 11 11 13 13 13 13 13 13 19 19 19 19 19 19 4 4 4 11 11 7 7 7 7 7 7 12 12 12 19 19 19 19 19 19 8 8 13 13 12 12 16 8 14 8 14 8 14 20 21 20 21 20 21 11 11 11 12 18 8 10 8 10 8 10 11 11 11 3 20 3 20 3 20 13 13 14 15 5 5 17 163.776 -103.1727 38.2573 131.3086 -61.257 31.7943 42.5999 164.4432 -92.9557 28.8876 176.3268 -61.8299 179.0979 -59.1393 48.98 43.3964 -69.0859 -156.5766 96.8977 72.9734 -33.5523 -20.2183 -126.7439 -35.5267 -151.0627 74.4759 64.7342 -161.4599 -167.6355 -33.8297 -30.1572 103.6486 -86.9207 25.1731 -21.1655 84.7347 -58.6285 54.0533 -122.6379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0188418516 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:1.2823,1.398,-1.0735;1.93,1.9088,-1.5617;.9526,1.9753,-.3426;-.4285,.602,-1.6665;-1.5297,.6604,1.2646;-1.0031,-.1705,1.4734;-.1664,-1.5058,1.6626;.7367,-1.3179,1.3231;-2.2803,.6597,1.8612;-.5007,-2.1214,.9963;-1.2655,.119,-1.5958;-1.598,.3539,-.7169;2.0374,-1.1006,.0907;1.6078,-1.6978,-.5338;1.9026,-.218,-.2907;-.3786,-2.3938,-1.121;-.71,-3.0316,-1.7533;-.7537,-1.5227,-1.3799;.1379,2.7533,.9114;-.4144,3.4728,.6003;-.4856,2.045,1.1848; 0.000000 0.958463 0.000000 0.988005 1.563934 0.000000 1.977927 2.698305 2.355001 0.000000 3.730674 4.638453 3.236266 3.131690 0.000000 3.764316 4.705109 3.424434 3.284236 1.005579 0.000000 4.244678 5.142990 4.170234 3.949039 2.590273 1.587178 0.000000 3.662952 4.489650 3.696721 3.739182 3.008936 2.089583 0.982991 0.000000 4.674348 5.567972 4.127792 3.984640 0.958834 1.571852 3.032760 3.647333 0.000000 4.455249 5.356633 4.548296 3.809563 2.978096 2.070299 0.966752 1.511158 3.413142 0.000000 2.898317 3.662719 3.152197 0.968983 2.923163 3.094015 3.803376 3.820174 3.643234 3.510482 0.000000 3.084414 3.946863 3.045398 1.526790 2.006253 2.329499 3.342246 3.522471 2.684357 3.204148 0.968606 0.000000 2.858046 3.434846 3.290208 3.473772 4.147692 3.467290 2.737158 1.804943 4.987597 2.881680 3.903958 3.998021 0.000000 3.159307 3.764014 3.735932 3.273889 4.317265 3.630214 2.829977 2.085917 5.139148 2.639356 3.561497 3.810523 0.964981 0.000000 1.899702 2.477756 2.390700 2.828251 3.869200 3.399621 3.123232 2.274465 4.785108 3.324889 3.442907 3.572509 0.970895 1.528361 0.000000 4.139882 4.902622 4.633184 3.045437 4.042731 3.473320 2.929497 2.893970 4.672620 2.138239 2.706648 3.033135 2.996255 2.185147 3.259947 0.000000 4.904419 5.604802 5.461073 3.645539 4.838448 4.322502 3.780526 3.807153 5.399671 2.903960 3.203072 3.650273 3.831117 2.939118 4.108708 0.957367 0.000000 3.573477 4.360042 4.027782 2.168480 3.515863 3.167344 3.098704 3.093419 4.195007 2.463474 1.733151 2.161983 3.182863 2.514503 3.153428 0.983053 1.555047 0.000000 2.661981 3.168702 1.685663 3.405056 2.699220 3.188459 4.335579 4.135553 3.336588 4.917067 3.898096 3.379608 4.374301 4.905251 3.658915 5.557837 6.425334 4.932436 0.000000 3.159965 3.551988 2.236174 3.657911 3.097513 3.792389 5.096741 4.979790 3.603407 5.608838 4.098223 3.586558 5.214162 5.666633 4.447962 6.113977 6.923473 5.384361 0.958893 0.000000 2.940090 3.660157 2.099092 3.196239 1.736012 2.293387 3.597068 3.580858 2.365910 4.170714 3.471325 2.777438 4.178271 4.620042 3.605800 5.003126 5.869900 4.402100 0.982413 1.544407 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:-1.1398,-1.8549,.0963;-1.537,-2.7271,.0801;-1.8507,-1.2108,-.1402;-.2784,-.8702,1.5797;-.9096,1.8673,.1957;-.1233,1.7331,-.4167;1.1678,1.4278,-1.2879;1.0643,.5104,-1.6254;-1.0356,2.8151,.2672;1.8917,1.3222,-.6558;.1668,-.1373,2.0309;-.236,.6546,1.6451;1.108,-1.2933,-1.5772;1.8041,-1.3036,-.9091;.3108,-1.5694,-1.0967;2.561,-.1254,.7684;3.3004,-.2077,1.371;1.7476,-.1418,1.3202;-2.8665,.108,-.405;-3.5246,.2096,.2849;-2.2344,.8485,-.2739; 1.4088679 0.9745029 0.9054045 -19.14365 -19.14204 -19.14084 -19.12625 -19.12522 -19.12252 -19.11362 -1.04540 -1.03450 -1.02773 -1.02054 -1.01581 -1.00571 -1.00008 -0.56680 -0.55800 -0.55023 -0.54411 -0.53451 -0.52722 -0.52342 -0.45597 -0.43251 -0.42230 -0.40134 -0.39952 -0.39325 -0.36850 -0.34416 -0.34308 -0.33437 -0.32695 -0.32446 -0.32093 -0.30711 -0.00838 0.02473 0.02739 0.04982 0.06982 0.08549 0.08997 0.10763 0.11749 0.11980 0.12542 0.14326 0.15411 0.16017 0.16283 0.17299 0.17400 0.18170 0.18754 0.20447 0.20623 0.20915 0.22017 0.23038 0.23828 0.24561 0.25129 0.25639 0.25786 0.26338 0.27189 0.27436 0.27764 0.29827 0.31598 0.33538 0.34465 0.40057 0.42682 0.44115 0.44546 0.45437 0.48549 0.51188 0.51770 0.52987 0.53814 0.54744 0.55208 0.56530 0.58509 0.62316 0.62385 0.63498 0.64179 0.65271 0.89795 0.92807 0.93718 0.94427 0.96044 0.96417 0.98364 0.98481 1.00080 1.01398 1.02694 1.03620 1.04321 1.04890 1.06175 1.06460 1.07769 1.08245 1.09747 1.11320 1.12348 1.20282 1.21217 1.22258 1.26394 1.28886 1.29725 1.31535 1.32667 1.33892 1.34918 1.35932 1.37759 1.39817 1.41172 1.42880 1.45135 1.48815 1.49616 1.51845 1.54410 1.55324 1.57243 1.58446 1.58899 1.62174 1.64301 1.65479 1.68066 1.70928 1.72759 1.75040 1.78584 1.80462 1.81223 1.84696 1.99837 2.02071 2.03838 2.04940 2.07491 2.12561 2.17076 2.22257 2.25996 2.27854 2.32985 2.36199 2.38909 2.42974 2.46396 2.50363 2.50897 2.57044 2.61448 2.64800 2.65904 2.67373 2.69100 2.71839 2.74428 2.80362 2.82895 2.85482 3.05703 3.07296 3.07699 3.09500 3.10536 3.11511 3.12892 3.13293 3.14473 3.15746 3.16366 3.17282 3.17979 3.20742 3.28994 3.30604 3.30786 3.31784 3.35422 3.36154 3.38802 3.63139 3.66374 3.68830 3.72263 3.72582 3.74451 3.77319 3.89072 3.89538 3.90980 3.91382 3.93005 3.93310 3.95158 4.97374 4.97568 4.98777 5.00551 5.01026 5.03531 5.06692 5.37337 5.38924 5.40276 5.41392 5.44610 5.44865 5.48965 5.63165 5.64094 5.66951 5.67253 5.67968 5.69321 5.71501 49.86018 49.90138 49.90806 49.91294 49.91636 49.94080 49.95069 1-A. -1.8969 0.2635 2.9246 3.4959 -36.8579 -38.0846 -58.7889 0.5263 1.4979 0.5047 7.7193 6.4925 -14.2117 0.5263 1.4979 0.5047 1.7576 1.6127 1.3462 -24.7497 -4.1441 34.7222 0.5720 2.8760 13.6508 -2.9638 -665.8460 -358.1078 -483.8725 -5.4315 -7.0710 11.7937 9.1953 27.6774 -4.9320 -197.8988 -201.9032 -174.4236 0.2799 11.0999 -0.3188 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:1.2947,1.4325,-1.176;1.8756,1.9493,-1.7418;.9965,2.0241,-.4453;-.3695,.5873,-1.6321;-1.6423,.6603,1.2385;-1.1273,-.167,1.4813;-.2141,-1.5078,1.6442;.6973,-1.2762,1.3642;-2.428,.6716,1.7931;-.4793,-2.1215,.9388;-1.1893,.0694,-1.5451;-1.5628,.352,-.6924;2.0084,-1.0823,.0385;1.5261,-1.6851,-.5486;1.9249,-.2103,-.3831;-.3224,-2.436,-1.0482;-.6145,-3.1166,-1.6606;-.7175,-1.5809,-1.3504;.1723,2.6899,.9273;-.22,3.5659,.9732;-.5361,2.0493,1.1573; 0.000000 0.961596 0.000000 0.986304 1.568232 0.000000 1.921481 2.628234 2.310613 0.000000 3.879678 4.787408 3.414442 3.140944 0.000000 3.935232 4.887230 3.608828 3.291939 1.004294 0.000000 4.344578 5.270999 4.278548 3.892018 2.627693 1.630365 0.000000 3.761202 4.630296 3.775727 3.686266 3.039654 2.138514 0.981161 0.000000 4.822179 5.713991 4.308995 3.997100 0.961840 1.578668 3.110125 3.707461 0.000000 4.500113 5.413253 4.613077 3.736265 3.029992 2.129421 0.971919 1.509926 3.511198 0.000000 2.857442 3.600940 3.131842 0.973632 2.881390 3.036277 3.689196 3.719398 3.611154 3.387361 0.000000 3.092999 3.933847 3.067078 1.536988 1.956931 2.276869 3.276791 3.462438 2.651140 3.154867 0.972817 0.000000 2.882492 3.518227 3.302720 3.351572 4.219465 3.570998 2.774653 1.874541 5.082929 2.842390 3.749643 3.917226 0.000000 3.188548 3.841214 3.748276 3.151394 4.328171 3.669571 2.805009 2.124312 5.164524 2.534664 3.383059 3.702926 0.969868 0.000000 1.929911 2.551901 2.420416 2.731384 4.014041 3.576913 3.220112 2.386728 4.945889 3.343786 3.335724 3.546240 0.972221 1.536728 0.000000 4.194934 4.954185 4.690021 3.079626 4.069162 3.492106 2.849950 2.864303 4.707821 2.017813 2.697406 3.072205 2.906209 2.056810 3.232150 0.000000 4.957323 5.645462 5.522671 3.712161 4.870935 4.339937 3.697370 3.775870 5.437569 2.786660 3.239552 3.723988 3.728967 2.805031 4.065417 0.961052 0.000000 3.627716 4.397715 4.093092 2.213958 3.546900 3.191549 3.037545 3.076299 4.228615 2.364264 1.727435 2.209882 3.099741 2.384893 3.129979 0.989357 1.570131 0.000000 2.695285 3.251756 1.733961 3.356313 2.740218 3.187135 4.275954 4.024526 3.403667 4.855386 3.851430 3.331579 4.288459 4.811631 3.633203 5.515667 6.405631 4.921327 0.000000 3.385998 3.791666 2.422685 3.960073 3.245891 3.875054 5.117873 4.943769 3.731590 5.693478 4.416665 3.860877 5.238869 5.739190 4.549777 6.334057 7.193694 5.668916 0.960954 0.000000 3.029285 3.772450 2.217647 3.153738 1.777500 2.316538 3.604603 3.552869 2.425227 4.176910 3.413153 2.712240 4.187221 4.594373 3.679025 5.002796 5.885017 4.415869 0.982405 1.560142 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:-1.1885,-1.9205,.1668;-1.5886,-2.7904,.2547;-1.905,-1.2942,-.0923;-.2942,-.8793,1.5114;-.8958,1.9465,.2791;-.1197,1.8317,-.3479;1.1804,1.4353,-1.2483;1.0133,.5457,-1.6268;-1.0154,2.8928,.4031;1.9078,1.2459,-.6321;.1903,-.1477,1.9335;-.245,.6546,1.597;1.0755,-1.3245,-1.5149;1.7684,-1.2765,-.8379;.2924,-1.653,-1.0415;2.5756,-.1395,.6741;3.3517,-.2391,1.2321;1.7841,-.1563,1.2675;-2.8157,.1354,-.4576;-3.6902,.3435,-.1178;-2.2349,.8945,-.2303; 1.4100070 1.0000086 0.8870449 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= 4.28D-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 -7.46305051e-01 1.03658950e-01 1.15064107e+00 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 -0.001567952 -0.004378463 -0.000273292 0.002283195 0.001583203 -0.002009618 0.000337072 0.002052539 0.000927074 0.003260872 0.002641075 -0.000278312 0.000345673 0.001116043 -0.003160111 -0.000319021 -0.001004397 0.001491114 0.000231347 0.000384702 0.001252733 0.001856443 -0.000169092 0.000437179 -0.002679404 0.000372414 0.002079333 -0.000776474 -0.002834863 -0.002720864 -0.000499833 -0.002699617 -0.001065626 -0.001437501 0.002017851 0.003337980 0.000799644 -0.000418245 0.003036662 -0.001924708 -0.002653015 -0.002748684 0.000357305 0.002855830 -0.002037863 0.003865942 -0.000265184 0.005482719 -0.001050023 -0.002768875 -0.002301885 -0.001948294 0.002216028 -0.002225243 0.002685978 -0.000512999 0.000004664 -0.001785743 0.003246217 -0.000027635 -0.002034518 -0.000781151 0.000799672 0.005482719 0.002071196 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.324584593238 -535.324585098036 -0.000000504798 -535.324585096113 0.000000001923 -535.324585106135 -0.000000010023 -535.324585106276 -0.000000000141 -535.324585106279 -0.000000000003 -535.324585106 6 5.336067413604e+02 -2.057133885165e+03 5.928249277815e+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) PT4195.400S Mon Apr 24 05:17:47 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 -0.762737 0.306950 0.416627 0.318323 -0.800849 0.459857 -0.638387 0.349561 0.303741 0.310287 -0.598428 0.321306 -0.626626 0.304666 0.372409 -0.754194 0.304031 0.405497 -0.635369 0.258852 0.384482 -0.00000 -19.14506 -19.14233 -19.14024 -19.12896 -19.12018 -19.11732 -19.10598 -1.04150 -1.03228 -1.02528 -1.01865 -1.00969 -1.00106 -0.99218 -0.56766 -0.55778 -0.54852 -0.54606 -0.52978 -0.52026 -0.51586 -0.45220 -0.42833 -0.42048 -0.40033 -0.39587 -0.38818 -0.36306 -0.34387 -0.34169 -0.33254 -0.32761 -0.32116 -0.31552 -0.29972 -0.00669 0.02506 0.02642 0.04841 0.07360 0.08697 0.09387 0.11231 0.11525 0.11816 0.12715 0.14242 0.15144 0.16435 0.16591 0.17224 0.17828 0.18709 0.19339 0.20212 0.21187 0.21483 0.22280 0.23255 0.23624 0.24959 0.25659 0.25833 0.26136 0.26768 0.26965 0.27366 0.28017 0.30338 0.30468 0.31486 0.32800 0.40556 0.42346 0.43859 0.45017 0.45344 0.48988 0.50942 0.51810 0.52684 0.54083 0.54525 0.55793 0.57319 0.58394 0.62149 0.62406 0.63056 0.63380 0.65662 0.90949 0.92123 0.93588 0.95275 0.95536 0.97823 0.98147 0.99074 1.00301 1.01425 1.02025 1.03780 1.04631 1.04847 1.05396 1.06600 1.07961 1.08387 1.09058 1.10245 1.13032 1.21324 1.22588 1.23489 1.26414 1.28577 1.28717 1.31036 1.32603 1.34223 1.34647 1.36648 1.37987 1.40312 1.41047 1.42697 1.44698 1.49481 1.49849 1.52802 1.53372 1.56656 1.56916 1.57700 1.58474 1.61114 1.64705 1.66059 1.68224 1.72347 1.74145 1.75106 1.79635 1.80841 1.82285 1.85547 2.00875 2.01027 2.03274 2.04530 2.10219 2.17517 2.18170 2.22162 2.26877 2.29187 2.30190 2.33252 2.36867 2.41466 2.45417 2.46329 2.48797 2.51273 2.59874 2.62315 2.64811 2.66726 2.68219 2.71228 2.73902 2.80049 2.82078 2.86381 3.05672 3.07153 3.07758 3.09903 3.11518 3.11917 3.13130 3.13335 3.14367 3.15101 3.16427 3.16868 3.18889 3.20557 3.28723 3.30556 3.30975 3.31374 3.35428 3.36426 3.39670 3.64279 3.67081 3.68666 3.70613 3.72529 3.74949 3.76958 3.88522 3.88682 3.90872 3.91411 3.92819 3.93247 3.95359 4.95374 4.98072 4.98789 5.00112 5.00641 5.03833 5.07993 5.36014 5.39249 5.40053 5.41416 5.43962 5.44221 5.47669 5.62597 5.63458 5.65014 5.65779 5.67032 5.67833 5.71935 49.85735 49.89648 49.90447 49.90720 49.91630 49.94155 49.95166 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 -0.738472 0.308743 0.395141 0.331468 -0.779777 0.441624 -0.624872 0.335088 0.305637 0.316941 -0.618202 0.326582 -0.635122 0.311932 0.363320 -0.757544 0.313184 0.400017 -0.651595 0.273000 0.382908 -0.00000 -9.88747646e-01 1.51498683e-01 1.12262534e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5131 0.3851 2.8534 3.8218 -32.6888 -37.6648 -58.9060 -0.1813 3.3880 -0.0115 10.3977 5.4218 -15.8195 -0.1813 3.3880 -0.0115 -14.9862 1.7584 1.4252 -28.0008 -2.1185 26.9873 1.1007 3.2340 17.2546 -2.1847 -563.8780 -374.0197 -448.1662 -21.3049 31.2511 14.0512 7.3992 22.2836 -4.8205 -199.7489 -205.5608 -173.1391 -3.4530 8.0047 0.2180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3245851 7.771E-9 1.364E-5 -3.1355539,6.706593,-3.5710391,2.8585954,-7.4894291,3.9355478 C01 [X(H14O7)] -0.8774388 1.0939389 -0.5424576 0.000023645 -0.000007747 0.000010644 -0.000015752 0.000006803 -0.000003978 -0.000004557 -0.000000857 -0.000007469 0.000007802 0.000016549 0.000008056 0.000022915 0.000039274 0.000004952 0.000013400 -0.000015752 0.000001017 -0.000014715 -0.000006434 -0.000012844 0.000011180 0.000009487 -0.000011392 -0.000002742 -0.000000266 -0.000009490 -0.000000355 0.000015541 0.000019878 0.000010309 0.000020597 -0.000006893 -0.000009216 -0.000033409 -0.000006421 -0.000000477 -0.000000805 -0.000000435 -0.000000929 0.000002229 0.000006941 -0.000012735 -0.000006904 0.000007409 -0.000015470 0.000013556 -0.000026474 0.000001758 0.000001378 0.000003375 0.000002456 -0.000031971 0.000016236 0.000001267 0.000012222 -0.000007056 0.000003635 -0.000006061 0.000001828 -0.000021420 -0.000027430 0.000012113 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:1.2947,1.4325,-1.176;1.8756,1.9493,-1.7418;.9965,2.0241,-.4453;-.3695,.5873,-1.6321;-1.6423,.6603,1.2385;-1.1273,-.167,1.4813;-.2141,-1.5078,1.6442;.6973,-1.2762,1.3642;-2.428,.6716,1.7931;-.4793,-2.1215,.9388;-1.1893,.0694,-1.5451;-1.5628,.352,-.6924;2.0084,-1.0823,.0385;1.5261,-1.6851,-.5486;1.9249,-.2103,-.3831;-.3224,-2.436,-1.0482;-.6145,-3.1166,-1.6606;-.7175,-1.5809,-1.3504;.1723,2.6899,.9273;-.22,3.5659,.9732;-.5361,2.0493,1.1573; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF6 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:1.2947,1.4325,-1.176;1.8756,1.9493,-1.7418;.9965,2.0241,-.4453;-.3695,.5873,-1.6321;-1.6423,.6603,1.2385;-1.1273,-.167,1.4813;-.2141,-1.5078,1.6442;.6973,-1.2762,1.3642;-2.428,.6716,1.7931;-.4793,-2.1215,.9388;-1.1893,.0694,-1.5451;-1.5628,.352,-.6924;2.0084,-1.0823,.0385;1.5261,-1.6851,-.5486;1.9249,-.2103,-.3831;-.3224,-2.436,-1.0482;-.6145,-3.1166,-1.6606;-.7175,-1.5809,-1.3504;.1723,2.6899,.9273;-.22,3.5659,.9732;-.5361,2.0493,1.1573; Optimization 7H2O-solo/ CONF6 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/CONF6/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 1 3 4 5 5 5 5 6 7 7 8 11 11 13 13 16 16 19 19 2 3 4 15 19 11 6 9 12 21 7 8 10 13 12 18 14 15 17 18 20 21 0.9616 0.9863 1.9215 1.9299 1.734 0.9736 1.0043 0.9618 1.9569 1.7775 1.6304 0.9812 0.9719 1.8745 0.9728 1.7274 0.9699 0.9722 0.9611 0.9894 0.961 0.9824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 6 6 6 9 9 12 6 6 8 7 4 4 12 5 8 8 14 17 3 3 20 1 1 1 1 1 1 4 5 5 5 5 5 5 7 7 7 8 11 11 11 12 13 13 13 16 19 19 19 3 4 15 4 15 15 11 9 12 21 12 21 21 8 10 10 13 12 18 18 11 14 15 15 18 20 21 21 107.2308 128.3107 120.1281 100.2436 107.7572 90.3385 160.4042 106.8018 95.0493 109.61 127.1583 121.7062 93.0253 107.3203 107.0972 101.2651 151.1569 104.3032 106.7534 106.4753 157.8491 90.9164 109.8447 104.6096 107.2168 125.5877 106.1252 106.7928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 1 11 5 1 5 1 11 5 3 6 15 18 21 3 6 15 18 21 19 7 13 16 19 19 7 13 16 19 6 1 5 6 4 6 1 5 6 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.0944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.7496 167.4957 168.3894 166.4743 183.101 184.6271 173.2536 188.5534 184.7405 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 D37 D38 D39 D40 2 2 3 3 4 4 2 2 4 4 15 15 2 3 15 1 1 9 9 12 12 21 21 6 9 21 6 6 9 9 12 12 6 10 7 7 4 18 4 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 8 8 11 11 11 11 13 13 13 13 13 13 19 19 19 19 19 19 4 4 4 11 11 7 7 7 7 7 7 12 12 12 19 19 19 19 19 19 8 8 13 13 12 12 16 16 8 14 8 14 8 14 20 21 20 21 20 21 11 11 11 12 18 8 10 8 10 8 10 11 11 11 3 20 3 20 3 20 13 13 14 15 5 5 17 17 163.776 -103.1727 38.2573 131.3086 -61.257 31.7943 42.5999 164.4432 -92.9557 28.8876 176.3268 -61.8299 179.0979 -59.1393 48.98 43.3964 -69.0859 -156.5766 96.8977 72.9734 -33.5523 -20.2183 -126.7439 -35.5267 -151.0627 74.4759 64.7342 -161.4599 -167.6355 -33.8297 -30.1572 103.6486 -86.9207 25.1731 -21.1655 84.7347 -58.6285 54.0533 -122.6379 128.6708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00047 0.00085 0.00156 0.00187 0.00233 0.00282 0.00333 0.00378 0.00414 0.00550 0.00679 0.00730 0.00822 0.00932 0.01064 0.01188 0.01274 0.01311 0.01391 0.01508 0.01542 0.01684 0.01760 0.01777 0.01868 0.01916 0.02154 0.02343 0.02421 0.02873 0.03045 0.03814 0.04527 0.05375 0.05498 0.06116 0.06394 0.07710 0.11166 0.12576 0.13533 0.39322 0.41565 0.43892 0.44649 0.45258 0.47078 0.48769 0.49475 0.49959 0.50268 0.54041 0.54081 0.54159 0.54360 0.57717 Angle between quadratic step and forces= 75.22 degrees. 1 2 3 0.00098744 0.00000344 0.00000000 0.00000330 0.00000086 0.00000086 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 A36 A37 A38 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 D37 D38 D39 D40 1.81715 1.86384 3.63107 3.64700 3.27671 1.83990 1.89784 1.81761 3.69806 3.35899 3.08094 1.85412 1.83666 3.54237 1.83836 3.26438 1.83279 1.83723 1.81613 1.86961 1.81594 1.85648 1.87153 2.23944 2.09663 1.74958 1.88072 1.57670 2.79958 1.86404 1.65892 1.91305 2.21933 2.12417 1.62360 1.87309 1.86920 1.76741 2.63819 1.82043 1.86320 1.85834 2.75499 1.58679 1.91715 1.82578 1.87129 2.19192 1.85223 1.86389 2.86399 3.01505 2.92335 2.93895 2.90552 3.19572 3.22235 3.02384 3.29088 3.22433 2.85843 -1.80070 0.66772 2.29177 -1.06914 0.55491 0.74351 2.87008 -1.62238 0.50418 3.07748 -1.07914 3.12585 -1.03218 0.85486 0.75741 -1.20578 -2.73278 1.69118 1.27363 -0.58560 -0.35288 -2.21210 -0.62006 -2.63654 1.29985 1.12983 -2.81801 -2.92579 -0.59044 -0.52634 1.80901 -1.51705 0.43935 -0.36941 1.47890 -1.02326 0.94341 -2.14043 2.24573 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00132 -0.00029 -0.00036 0.00007 0.00012 -0.00000 0.00115 -0.00193 -0.00075 0.00014 -0.00011 -0.00246 -0.00005 0.00069 0.00000 -0.00001 -0.00001 -0.00012 -0.00003 0.00013 -0.00003 -0.00255 0.00264 -0.00021 0.00071 -0.00060 0.00168 0.00004 -0.00064 0.00000 -0.00095 0.00021 0.00119 -0.00001 0.00040 0.00007 0.00139 -0.00009 0.00057 -0.00052 -0.00069 0.00027 -0.00022 0.00015 0.00003 0.00084 0.00001 0.00014 -0.00005 0.00005 -0.00047 -0.00033 -0.00012 -0.00040 0.00001 0.00032 0.00027 0.00021 0.00239 0.00265 -0.00042 -0.00015 -0.00001 0.00026 -0.00499 -0.00400 -0.00163 -0.00064 -0.00101 -0.00002 0.00046 -0.00160 -0.00101 0.00119 0.00158 -0.00191 -0.00213 -0.00053 -0.00075 -0.00158 -0.00180 -0.00568 -0.00474 -0.00560 0.00015 0.00141 0.00039 0.00164 0.00047 0.00173 -0.00050 -0.00003 0.00073 0.00097 0.00612 0.00651 -0.00095 -0.00081 -0.00001 0.00003 -0.00132 -0.00029 -0.00036 0.00007 0.00012 -0.00000 0.00115 -0.00193 -0.00075 0.00015 -0.00011 -0.00246 -0.00005 0.00069 0.00000 -0.00001 -0.00001 -0.00012 -0.00003 0.00013 -0.00004 -0.00255 0.00264 -0.00021 0.00071 -0.00060 0.00168 0.00004 -0.00064 0.00000 -0.00095 0.00021 0.00119 -0.00001 0.00040 0.00006 0.00139 -0.00009 0.00057 -0.00052 -0.00069 0.00027 -0.00022 0.00015 0.00003 0.00084 0.00001 0.00014 -0.00005 0.00005 -0.00047 -0.00033 -0.00013 -0.00040 0.00001 0.00032 0.00027 0.00021 0.00239 0.00265 -0.00042 -0.00015 -0.00001 0.00026 -0.00499 -0.00400 -0.00163 -0.00064 -0.00102 -0.00002 0.00046 -0.00160 -0.00101 0.00118 0.00157 -0.00191 -0.00213 -0.00053 -0.00075 -0.00158 -0.00180 -0.00568 -0.00474 -0.00560 0.00015 0.00141 0.00039 0.00164 0.00047 0.00173 -0.00050 -0.00003 0.00073 0.00097 0.00612 0.00651 -0.00095 -0.00081 1.81714 1.86387 3.62976 3.64671 3.27635 1.83997 1.89796 1.81761 3.69921 3.35706 3.08019 1.85427 1.83656 3.53991 1.83831 3.26507 1.83279 1.83722 1.81611 1.86949 1.81591 1.85660 1.87149 2.23689 2.09927 1.74937 1.88142 1.57611 2.80126 1.86409 1.65828 1.91306 2.21838 2.12439 1.62479 1.87308 1.86960 1.76747 2.63958 1.82035 1.86377 1.85783 2.75429 1.58706 1.91693 1.82593 1.87131 2.19276 1.85225 1.86402 2.86394 3.01510 2.92288 2.93861 2.90540 3.19531 3.22236 3.02416 3.29114 3.22454 2.86082 -1.79805 0.66730 2.29161 -1.06915 0.55517 0.73852 2.86608 -1.62401 0.50354 3.07647 -1.07916 3.12630 -1.03378 0.85385 0.75859 -1.20420 -2.73469 1.68905 1.27310 -0.58635 -0.35446 -2.21390 -0.62574 -2.64128 1.29425 1.12997 -2.81660 -2.92541 -0.58880 -0.52587 1.81074 -1.51755 0.43933 -0.36867 1.47987 -1.01714 0.94992 -2.14138 2.24492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.004112 0.000988 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.073914e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.3964050300 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) -0.0187741132 0.000000 0.961596 0.000000 0.986304 1.568232 0.000000 1.921481 2.628234 2.310613 0.000000 3.879678 4.787408 3.414442 3.140944 0.000000 3.935232 4.887230 3.608828 3.291939 1.004294 0.000000 4.344578 5.270999 4.278548 3.892018 2.627693 1.630365 0.000000 3.761202 4.630296 3.775727 3.686266 3.039654 2.138514 0.981161 0.000000 4.822179 5.713991 4.308995 3.997100 0.961840 1.578668 3.110125 3.707461 0.000000 4.500113 5.413253 4.613077 3.736265 3.029992 2.129421 0.971919 1.509926 3.511198 0.000000 2.857442 3.600940 3.131842 0.973632 2.881390 3.036277 3.689196 3.719398 3.611154 3.387361 0.000000 3.092999 3.933847 3.067078 1.536988 1.956931 2.276869 3.276791 3.462438 2.651140 3.154867 0.972817 0.000000 2.882492 3.518227 3.302720 3.351572 4.219465 3.570998 2.774653 1.874541 5.082929 2.842390 3.749643 3.917226 0.000000 3.188548 3.841214 3.748276 3.151394 4.328171 3.669571 2.805009 2.124312 5.164524 2.534664 3.383059 3.702926 0.969868 0.000000 1.929911 2.551901 2.420416 2.731384 4.014041 3.576913 3.220112 2.386728 4.945889 3.343786 3.335724 3.546240 0.972221 1.536728 0.000000 4.194934 4.954185 4.690021 3.079626 4.069162 3.492106 2.849950 2.864303 4.707821 2.017813 2.697406 3.072205 2.906209 2.056810 3.232150 0.000000 4.957323 5.645462 5.522671 3.712161 4.870935 4.339937 3.697370 3.775870 5.437569 2.786660 3.239552 3.723988 3.728967 2.805031 4.065417 0.961052 0.000000 3.627716 4.397715 4.093092 2.213958 3.546900 3.191549 3.037545 3.076299 4.228615 2.364264 1.727435 2.209882 3.099741 2.384893 3.129979 0.989357 1.570131 0.000000 2.695285 3.251756 1.733961 3.356313 2.740218 3.187135 4.275954 4.024526 3.403667 4.855386 3.851430 3.331579 4.288459 4.811631 3.633203 5.515667 6.405631 4.921327 0.000000 3.385998 3.791666 2.422685 3.960073 3.245891 3.875054 5.117873 4.943769 3.731590 5.693478 4.416665 3.860877 5.238869 5.739190 4.549777 6.334057 7.193694 5.668916 0.960954 0.000000 3.029285 3.772450 2.217647 3.153738 1.777500 2.316538 3.604603 3.552869 2.425227 4.176910 3.413153 2.712240 4.187221 4.594373 3.679025 5.002796 5.885017 4.415869 0.982405 1.560142 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:-1.1885,-1.9205,.1668;-1.5886,-2.7904,.2547;-1.905,-1.2942,-.0923;-.2942,-.8793,1.5114;-.8958,1.9465,.2791;-.1197,1.8317,-.3479;1.1804,1.4353,-1.2483;1.0133,.5457,-1.6268;-1.0154,2.8928,.4031;1.9078,1.2459,-.6321;.1903,-.1477,1.9335;-.245,.6546,1.597;1.0755,-1.3245,-1.5149;1.7684,-1.2765,-.8379;.2924,-1.653,-1.0415;2.5756,-.1395,.6741;3.3517,-.2391,1.2321;1.7841,-.1563,1.2675;-2.8157,.1354,-.4576;-3.6902,.3435,-.1178;-2.2349,.8945,-.2303; 1.4100070 1.0000086 0.8870449 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= 4.28D-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 -535.324585106278 -535.324585106 1 5.336067395185e+02 -2.057133871343e+03 5.928249158011e+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. 6371 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068028. 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= 3.12D+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= 2.12D+00 2.82D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.77D-02 1.56D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.99D-05 8.46D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 7.23D-08 2.21D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.68D-11 6.65D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.54D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.316 -0.356 62.537 -0.000 0.233 55.643 75.996 -0.046 73.563 0.369 0.518 66.178 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1659S Mon Apr 24 05:21:16 2023 -19.14506 -19.14233 -19.14024 -19.12896 -19.12018 -19.11732 -19.10598 -1.04150 -1.03228 -1.02528 -1.01865 -1.00969 -1.00106 -0.99218 -0.56766 -0.55778 -0.54852 -0.54606 -0.52978 -0.52026 -0.51586 -0.45220 -0.42833 -0.42048 -0.40033 -0.39587 -0.38818 -0.36306 -0.34387 -0.34169 -0.33254 -0.32761 -0.32116 -0.31552 -0.29972 -0.00669 0.02506 0.02642 0.04841 0.07360 0.08697 0.09387 0.11231 0.11525 0.11816 0.12715 0.14242 0.15144 0.16435 0.16591 0.17224 0.17828 0.18709 0.19339 0.20212 0.21187 0.21483 0.22280 0.23255 0.23624 0.24959 0.25659 0.25833 0.26136 0.26768 0.26965 0.27366 0.28017 0.30338 0.30468 0.31486 0.32800 0.40556 0.42346 0.43859 0.45017 0.45344 0.48988 0.50942 0.51810 0.52684 0.54083 0.54525 0.55793 0.57319 0.58394 0.62149 0.62406 0.63056 0.63380 0.65662 0.90949 0.92123 0.93588 0.95275 0.95536 0.97823 0.98147 0.99074 1.00301 1.01425 1.02025 1.03780 1.04631 1.04847 1.05396 1.06600 1.07961 1.08387 1.09058 1.10245 1.13032 1.21324 1.22588 1.23489 1.26414 1.28577 1.28717 1.31036 1.32603 1.34223 1.34647 1.36648 1.37987 1.40312 1.41047 1.42697 1.44698 1.49481 1.49849 1.52802 1.53372 1.56656 1.56916 1.57700 1.58474 1.61114 1.64705 1.66059 1.68224 1.72347 1.74145 1.75106 1.79635 1.80841 1.82285 1.85547 2.00875 2.01027 2.03274 2.04530 2.10219 2.17517 2.18170 2.22162 2.26877 2.29187 2.30190 2.33252 2.36867 2.41466 2.45417 2.46329 2.48797 2.51273 2.59874 2.62315 2.64811 2.66726 2.68219 2.71228 2.73902 2.80049 2.82078 2.86381 3.05672 3.07153 3.07758 3.09903 3.11518 3.11917 3.13130 3.13335 3.14367 3.15101 3.16427 3.16868 3.18889 3.20557 3.28723 3.30556 3.30975 3.31374 3.35428 3.36426 3.39670 3.64279 3.67081 3.68666 3.70613 3.72529 3.74949 3.76958 3.88522 3.88682 3.90872 3.91411 3.92819 3.93247 3.95359 4.95374 4.98072 4.98789 5.00112 5.00641 5.03833 5.07993 5.36014 5.39249 5.40053 5.41416 5.43962 5.44221 5.47669 5.62597 5.63458 5.65014 5.65779 5.67032 5.67833 5.71935 49.85735 49.89648 49.90447 49.90720 49.91630 49.94155 49.95166 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 -0.738472 0.308743 0.395141 0.331468 -0.779777 0.441624 -0.624872 0.335088 0.305637 0.316941 -0.618202 0.326582 -0.635122 0.311932 0.363320 -0.757544 0.313184 0.400017 -0.651595 0.273000 0.382908 -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 -0.034589 -0.032515 0.027156 0.039848 0.040130 -0.044343 0.004313 0.00000 -9.88747514e-01 1.51498813e-01 1.12262546e+00 6.63162112e+01 -3.56033505e-01 6.25370689e+01 -3.06653741e-04 2.32955494e-01 5.56427712e+01 -7.0331 -3.3402 0.0006 0.0008 0.0011 3.3121 45.2135 69.8113 75.4877 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 45.2094 69.8110 75.4875 80.4045 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.2947,1.4325,-1.176;1.8756,1.9493,-1.7418;.9965,2.0241,-.4453;-.3695,.5873,-1.6321;-1.6423,.6603,1.2385;-1.1273,-.167,1.4813;-.2141,-1.5078,1.6442;.6973,-1.2762,1.3642;-2.428,.6716,1.7931;-.4793,-2.1215,.9388;-1.1893,.0694,-1.5451;-1.5628,.352,-.6924;2.0084,-1.0823,.0385;1.5261,-1.6851,-.5486;1.9249,-.2103,-.3831;-.3224,-2.436,-1.0482;-.6145,-3.1166,-1.6606;-.7175,-1.5809,-1.3504;.1723,2.6899,.9273;-.22,3.5659,.9732;-.5361,2.0493,1.1573; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.2947,1.4325,-1.176;1.8756,1.9493,-1.7418;.9965,2.0241,-.4453;-.3695,.5873,-1.6321;-1.6423,.6603,1.2385;-1.1273,-.167,1.4813;-.2141,-1.5078,1.6442;.6973,-1.2762,1.3642;-2.428,.6716,1.7931;-.4793,-2.1215,.9388;-1.1893,.0694,-1.5451;-1.5628,.352,-.6924;2.0084,-1.0823,.0385;1.5261,-1.6851,-.5486;1.9249,-.2103,-.3831;-.3224,-2.436,-1.0482;-.6145,-3.1166,-1.6606;-.7175,-1.5809,-1.3504;.1723,2.6899,.9273;-.22,3.5659,.9732;-.5361,2.0493,1.1573; 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/ CONF6 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 35 395.3964050300 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) -0.0187741132 0.000000 0.961596 0.000000 0.986304 1.568232 0.000000 1.921481 2.628234 2.310613 0.000000 3.879678 4.787408 3.414442 3.140944 0.000000 3.935232 4.887230 3.608828 3.291939 1.004294 0.000000 4.344578 5.270999 4.278548 3.892018 2.627693 1.630365 0.000000 3.761202 4.630296 3.775727 3.686266 3.039654 2.138514 0.981161 0.000000 4.822179 5.713991 4.308995 3.997100 0.961840 1.578668 3.110125 3.707461 0.000000 4.500113 5.413253 4.613077 3.736265 3.029992 2.129421 0.971919 1.509926 3.511198 0.000000 2.857442 3.600940 3.131842 0.973632 2.881390 3.036277 3.689196 3.719398 3.611154 3.387361 0.000000 3.092999 3.933847 3.067078 1.536988 1.956931 2.276869 3.276791 3.462438 2.651140 3.154867 0.972817 0.000000 2.882492 3.518227 3.302720 3.351572 4.219465 3.570998 2.774653 1.874541 5.082929 2.842390 3.749643 3.917226 0.000000 3.188548 3.841214 3.748276 3.151394 4.328171 3.669571 2.805009 2.124312 5.164524 2.534664 3.383059 3.702926 0.969868 0.000000 1.929911 2.551901 2.420416 2.731384 4.014041 3.576913 3.220112 2.386728 4.945889 3.343786 3.335724 3.546240 0.972221 1.536728 0.000000 4.194934 4.954185 4.690021 3.079626 4.069162 3.492106 2.849950 2.864303 4.707821 2.017813 2.697406 3.072205 2.906209 2.056810 3.232150 0.000000 4.957323 5.645462 5.522671 3.712161 4.870935 4.339937 3.697370 3.775870 5.437569 2.786660 3.239552 3.723988 3.728967 2.805031 4.065417 0.961052 0.000000 3.627716 4.397715 4.093092 2.213958 3.546900 3.191549 3.037545 3.076299 4.228615 2.364264 1.727435 2.209882 3.099741 2.384893 3.129979 0.989357 1.570131 0.000000 2.695285 3.251756 1.733961 3.356313 2.740218 3.187135 4.275954 4.024526 3.403667 4.855386 3.851430 3.331579 4.288459 4.811631 3.633203 5.515667 6.405631 4.921327 0.000000 3.385998 3.791666 2.422685 3.960073 3.245891 3.875054 5.117873 4.943769 3.731590 5.693478 4.416665 3.860877 5.238869 5.739190 4.549777 6.334057 7.193694 5.668916 0.960954 0.000000 3.029285 3.772450 2.217647 3.153738 1.777500 2.316538 3.604603 3.552869 2.425227 4.176910 3.413153 2.712240 4.187221 4.594373 3.679025 5.002796 5.885017 4.415869 0.982405 1.560142 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:-1.1885,-1.9205,.1668;-1.5886,-2.7904,.2547;-1.905,-1.2942,-.0923;-.2942,-.8793,1.5114;-.8958,1.9465,.2791;-.1197,1.8317,-.3479;1.1804,1.4353,-1.2483;1.0133,.5457,-1.6268;-1.0154,2.8928,.4031;1.9078,1.2459,-.6321;.1903,-.1477,1.9335;-.245,.6546,1.597;1.0755,-1.3245,-1.5149;1.7684,-1.2765,-.8379;.2924,-1.653,-1.0415;2.5756,-.1395,.6741;3.3517,-.2391,1.2321;1.7841,-.1563,1.2675;-2.8157,.1354,-.4576;-3.6902,.3435,-.1178;-2.2349,.8945,-.2303; 1.4100070 1.0000086 0.8870449 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= 4.28D-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 -535.324585106272 -535.324585106 1 5.336067419409e+02 -2.057133873315e+03 5.928249153509e+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. PT30.900S Mon Apr 24 05:21:21 2023 -19.14506 -19.14233 -19.14024 -19.12896 -19.12018 -19.11732 -19.10598 -1.04150 -1.03228 -1.02528 -1.01865 -1.00969 -1.00106 -0.99218 -0.56766 -0.55778 -0.54852 -0.54606 -0.52978 -0.52026 -0.51586 -0.45220 -0.42833 -0.42048 -0.40033 -0.39587 -0.38818 -0.36306 -0.34387 -0.34169 -0.33254 -0.32761 -0.32116 -0.31552 -0.29972 -0.00669 0.02506 0.02642 0.04841 0.07360 0.08697 0.09387 0.11231 0.11525 0.11816 0.12715 0.14242 0.15144 0.16435 0.16591 0.17224 0.17828 0.18709 0.19339 0.20212 0.21187 0.21483 0.22280 0.23255 0.23624 0.24959 0.25659 0.25833 0.26136 0.26768 0.26965 0.27366 0.28017 0.30338 0.30468 0.31486 0.32800 0.40556 0.42346 0.43859 0.45017 0.45344 0.48988 0.50942 0.51810 0.52684 0.54083 0.54525 0.55793 0.57319 0.58394 0.62149 0.62406 0.63056 0.63380 0.65662 0.90949 0.92123 0.93588 0.95275 0.95536 0.97823 0.98147 0.99074 1.00301 1.01425 1.02025 1.03780 1.04631 1.04847 1.05396 1.06600 1.07961 1.08387 1.09058 1.10245 1.13032 1.21324 1.22588 1.23489 1.26414 1.28577 1.28717 1.31036 1.32603 1.34223 1.34647 1.36648 1.37987 1.40312 1.41047 1.42697 1.44698 1.49481 1.49849 1.52802 1.53372 1.56656 1.56916 1.57700 1.58474 1.61114 1.64705 1.66059 1.68224 1.72347 1.74145 1.75106 1.79635 1.80841 1.82285 1.85547 2.00875 2.01027 2.03274 2.04530 2.10219 2.17517 2.18170 2.22162 2.26877 2.29187 2.30190 2.33252 2.36867 2.41466 2.45417 2.46329 2.48797 2.51273 2.59874 2.62315 2.64811 2.66726 2.68219 2.71228 2.73902 2.80049 2.82078 2.86381 3.05672 3.07153 3.07758 3.09903 3.11518 3.11917 3.13130 3.13335 3.14367 3.15101 3.16427 3.16868 3.18889 3.20557 3.28723 3.30556 3.30975 3.31374 3.35428 3.36426 3.39670 3.64279 3.67081 3.68666 3.70613 3.72529 3.74949 3.76958 3.88522 3.88682 3.90872 3.91411 3.92819 3.93247 3.95359 4.95374 4.98072 4.98789 5.00112 5.00641 5.03833 5.07993 5.36014 5.39249 5.40053 5.41416 5.43962 5.44221 5.47669 5.62597 5.63458 5.65014 5.65779 5.67032 5.67833 5.71935 49.85735 49.89648 49.90447 49.90720 49.91630 49.94155 49.95166 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 -0.738472 0.308743 0.395141 0.331468 -0.779777 0.441624 -0.624872 0.335088 0.305637 0.316941 -0.618202 0.326582 -0.635122 0.311932 0.363320 -0.757544 0.313184 0.400017 -0.651595 0.273000 0.382908 -0.00000 -2.5131 0.3851 2.8534 3.8218 -32.6888 -37.6647 -58.9060 -0.1813 3.3880 -0.0115 10.3977 5.4218 -15.8195 -0.1813 3.3880 -0.0115 -14.9862 1.7584 1.4252 -28.0008 -2.1185 26.9873 1.1007 3.2340 17.2546 -2.1847 -563.8780 -374.0197 -448.1662 -21.3049 31.2511 14.0512 7.3992 22.2836 -4.8205 -199.7489 -205.5607 -173.1391 -3.4530 8.0047 0.2180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3245851 RMSD=2.632e-09 Dipole=-0.8774388,1.0939389,-0.5424575 Quadrupole=-3.1355536,6.7065939,-3.5710403,2.8585946,-7.4894301,3.9355478 PG=C01 [X(H14O7)] 0 1.2947435847 1.4325476558 -1.1759656277 0 1.8756457279 1.9493201323 -1.7417969475 0 0.9965339948 2.0241463384 -0.4452961929 0 -0.3694849064 0.5873464499 -1.632112071 0 -1.642276856 0.6603123897 1.2384632959 0 -1.1273002421 -0.1669826546 1.4813376401 0 -0.2141156503 -1.5077514236 1.6442012096 0 0.6972839509 -1.2762183552 1.3641667498 0 -2.428001579 0.6715628636 1.793121496 0 -0.4793249978 -2.121522494 0.9388107138 0 -1.1893430178 0.0694481867 -1.545084338 0 -1.56275775 0.3520418241 -0.692397632 0 2.0083845182 -1.0823040309 0.038528573 0 1.5261016036 -1.6850943267 -0.5485755953 0 1.9249326191 -0.2102725543 -0.3831481242 0 -0.3224032037 -2.4360406045 -1.0481521538 0 -0.6145393026 -3.1166075902 -1.6606113771 0 -0.7175242073 -1.5808657294 -1.3504462943 0 0.1722813729 2.689927126 0.9272789998 0 -0.2200393203 3.5659442778 0.9732280836 0 -0.5360700563 2.0492806343 1.1573431926 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:1.2947,1.4325,-1.176;1.8756,1.9493,-1.7418;.9965,2.0241,-.4453;-.3695,.5873,-1.6321;-1.6423,.6603,1.2385;-1.1273,-.167,1.4813;-.2141,-1.5078,1.6442;.6973,-1.2762,1.3642;-2.428,.6716,1.7931;-.4793,-2.1215,.9388;-1.1893,.0694,-1.5451;-1.5628,.352,-.6924;2.0084,-1.0823,.0385;1.5261,-1.6851,-.5486;1.9249,-.2103,-.3831;-.3224,-2.436,-1.0482;-.6145,-3.1166,-1.6606;-.7175,-1.5809,-1.3504;.1723,2.6899,.9273;-.22,3.5659,.9732;-.5361,2.0493,1.1573; 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/ CONF6 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 35 395.3964050300 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) -0.0187741132 0.000000 0.961596 0.000000 0.986304 1.568232 0.000000 1.921481 2.628234 2.310613 0.000000 3.879678 4.787408 3.414442 3.140944 0.000000 3.935232 4.887230 3.608828 3.291939 1.004294 0.000000 4.344578 5.270999 4.278548 3.892018 2.627693 1.630365 0.000000 3.761202 4.630296 3.775727 3.686266 3.039654 2.138514 0.981161 0.000000 4.822179 5.713991 4.308995 3.997100 0.961840 1.578668 3.110125 3.707461 0.000000 4.500113 5.413253 4.613077 3.736265 3.029992 2.129421 0.971919 1.509926 3.511198 0.000000 2.857442 3.600940 3.131842 0.973632 2.881390 3.036277 3.689196 3.719398 3.611154 3.387361 0.000000 3.092999 3.933847 3.067078 1.536988 1.956931 2.276869 3.276791 3.462438 2.651140 3.154867 0.972817 0.000000 2.882492 3.518227 3.302720 3.351572 4.219465 3.570998 2.774653 1.874541 5.082929 2.842390 3.749643 3.917226 0.000000 3.188548 3.841214 3.748276 3.151394 4.328171 3.669571 2.805009 2.124312 5.164524 2.534664 3.383059 3.702926 0.969868 0.000000 1.929911 2.551901 2.420416 2.731384 4.014041 3.576913 3.220112 2.386728 4.945889 3.343786 3.335724 3.546240 0.972221 1.536728 0.000000 4.194934 4.954185 4.690021 3.079626 4.069162 3.492106 2.849950 2.864303 4.707821 2.017813 2.697406 3.072205 2.906209 2.056810 3.232150 0.000000 4.957323 5.645462 5.522671 3.712161 4.870935 4.339937 3.697370 3.775870 5.437569 2.786660 3.239552 3.723988 3.728967 2.805031 4.065417 0.961052 0.000000 3.627716 4.397715 4.093092 2.213958 3.546900 3.191549 3.037545 3.076299 4.228615 2.364264 1.727435 2.209882 3.099741 2.384893 3.129979 0.989357 1.570131 0.000000 2.695285 3.251756 1.733961 3.356313 2.740218 3.187135 4.275954 4.024526 3.403667 4.855386 3.851430 3.331579 4.288459 4.811631 3.633203 5.515667 6.405631 4.921327 0.000000 3.385998 3.791666 2.422685 3.960073 3.245891 3.875054 5.117873 4.943769 3.731590 5.693478 4.416665 3.860877 5.238869 5.739190 4.549777 6.334057 7.193694 5.668916 0.960954 0.000000 3.029285 3.772450 2.217647 3.153738 1.777500 2.316538 3.604603 3.552869 2.425227 4.176910 3.413153 2.712240 4.187221 4.594373 3.679025 5.002796 5.885017 4.415869 0.982405 1.560142 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:-1.1885,-1.9205,.1668;-1.5886,-2.7904,.2547;-1.905,-1.2942,-.0923;-.2942,-.8793,1.5114;-.8958,1.9465,.2791;-.1197,1.8317,-.3479;1.1804,1.4353,-1.2483;1.0133,.5457,-1.6268;-1.0154,2.8928,.4031;1.9078,1.2459,-.6321;.1903,-.1477,1.9335;-.245,.6546,1.597;1.0755,-1.3245,-1.5149;1.7684,-1.2765,-.8379;.2924,-1.653,-1.0415;2.5756,-.1395,.6741;3.3517,-.2391,1.2321;1.7841,-.1563,1.2675;-2.8157,.1354,-.4576;-3.6902,.3435,-.1178;-2.2349,.8945,-.2303; 1.4100070 1.0000086 0.8870449 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= 4.28D-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 -535.324585106272 -535.324585106 1 5.336067419409e+02 -2.057133873315e+03 5.928249153509e+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 7.2075 172.02 0.0301 0.000 35 36 0.69393 -535.059715056 2 Singlet-A 7.5730 163.72 0.0601 0.000 33 36 0.18301 34 36 0.67089 3 Singlet-A 7.7138 160.73 0.0164 0.000 33 36 0.66122 34 36 -0.16852 4 Singlet-A 7.8134 158.68 0.0123 0.000 31 36 0.66487 31 37 -0.15447 5 Singlet-A 7.8722 157.50 0.0372 0.000 32 36 0.61961 32 37 0.28092 6 Singlet-A 8.0711 153.62 0.0169 0.000 29 36 -0.15167 29 38 0.13208 30 36 0.60517 31 38 -0.13784 35 37 0.20561 7 Singlet-A 8.0741 153.56 0.0114 0.000 30 36 -0.19904 35 37 0.64459 8 Singlet-A 8.1684 151.79 0.0984 0.000 29 36 0.51462 30 36 0.16025 30 38 0.13567 35 38 -0.38528 9 Singlet-A 8.1794 151.58 0.0339 0.000 29 36 0.35502 35 37 0.12210 35 38 0.55851 10 Singlet-A 8.4548 146.64 0.0250 0.000 32 36 0.17209 32 37 -0.19532 34 37 0.61075 34 38 -0.14767 11 Singlet-A 8.5364 145.24 0.0157 0.000 32 36 -0.20002 32 37 0.34118 32 39 0.10613 33 37 0.31055 34 37 0.28942 34 38 0.34745 12 Singlet-A 8.5453 145.09 0.0063 0.000 32 36 0.12743 32 37 -0.27635 33 37 -0.16913 34 38 0.57260 13 Singlet-A 8.6653 143.08 0.0095 0.000 32 37 -0.31767 33 37 0.58654 34 37 -0.10810 14 Singlet-A 8.6791 142.85 0.0090 0.000 28 36 0.12250 33 38 0.63942 35 39 -0.14063 15 Singlet-A 8.8154 140.64 0.0233 0.000 28 36 0.46124 29 36 -0.12111 31 38 0.39537 31 39 0.14165 33 38 -0.10542 35 39 0.18147 16 Singlet-A 8.8499 140.10 0.0104 0.000 28 36 -0.30918 29 38 -0.15222 30 36 0.13282 31 36 0.12830 31 37 0.33812 31 38 0.41986 35 39 -0.10184 17 Singlet-A 8.8737 139.72 0.0052 0.000 31 37 0.25529 31 38 -0.11273 31 39 -0.13664 33 38 0.12161 35 39 0.58456 18 Singlet-A 8.8985 139.33 0.0053 0.000 28 36 0.35255 29 36 0.11627 29 39 -0.10399 31 36 0.12016 31 37 0.38578 31 38 -0.16236 31 39 -0.20143 33 38 -0.13020 35 39 -0.27196 19 Singlet-A 8.9856 137.98 0.0140 0.000 29 36 -0.15499 30 36 -0.13385 30 37 0.18242 30 38 0.56554 30 39 -0.15200 31 39 0.14215 20 Singlet-A 9.0290 137.32 0.0057 0.000 32 37 0.16503 32 38 0.66017 PT1664.800S Mon Apr 24 05:24:51 2023 -19.14506 -19.14233 -19.14024 -19.12896 -19.12018 -19.11732 -19.10598 -1.04150 -1.03228 -1.02528 -1.01865 -1.00969 -1.00106 -0.99218 -0.56766 -0.55778 -0.54852 -0.54606 -0.52978 -0.52026 -0.51586 -0.45220 -0.42833 -0.42048 -0.40033 -0.39587 -0.38818 -0.36306 -0.34387 -0.34169 -0.33254 -0.32761 -0.32116 -0.31552 -0.29972 -0.00669 0.02506 0.02642 0.04841 0.07360 0.08697 0.09387 0.11231 0.11525 0.11816 0.12715 0.14242 0.15144 0.16435 0.16591 0.17224 0.17828 0.18709 0.19339 0.20212 0.21187 0.21483 0.22280 0.23255 0.23624 0.24959 0.25659 0.25833 0.26136 0.26768 0.26965 0.27366 0.28017 0.30338 0.30468 0.31486 0.32800 0.40556 0.42346 0.43859 0.45017 0.45344 0.48988 0.50942 0.51810 0.52684 0.54083 0.54525 0.55793 0.57319 0.58394 0.62149 0.62406 0.63056 0.63380 0.65662 0.90949 0.92123 0.93588 0.95275 0.95536 0.97823 0.98147 0.99074 1.00301 1.01425 1.02025 1.03780 1.04631 1.04847 1.05396 1.06600 1.07961 1.08387 1.09058 1.10245 1.13032 1.21324 1.22588 1.23489 1.26414 1.28577 1.28717 1.31036 1.32603 1.34223 1.34647 1.36648 1.37987 1.40312 1.41047 1.42697 1.44698 1.49481 1.49849 1.52802 1.53372 1.56656 1.56916 1.57700 1.58474 1.61114 1.64705 1.66059 1.68224 1.72347 1.74145 1.75106 1.79635 1.80841 1.82285 1.85547 2.00875 2.01027 2.03274 2.04530 2.10219 2.17517 2.18170 2.22162 2.26877 2.29187 2.30190 2.33252 2.36867 2.41466 2.45417 2.46329 2.48797 2.51273 2.59874 2.62315 2.64811 2.66726 2.68219 2.71228 2.73902 2.80049 2.82078 2.86381 3.05672 3.07153 3.07758 3.09903 3.11518 3.11917 3.13130 3.13335 3.14367 3.15101 3.16427 3.16868 3.18889 3.20557 3.28723 3.30556 3.30975 3.31374 3.35428 3.36426 3.39670 3.64279 3.67081 3.68666 3.70613 3.72529 3.74949 3.76958 3.88522 3.88682 3.90872 3.91411 3.92819 3.93247 3.95359 4.95374 4.98072 4.98789 5.00112 5.00641 5.03833 5.07993 5.36014 5.39249 5.40053 5.41416 5.43962 5.44221 5.47669 5.62597 5.63458 5.65014 5.65779 5.67032 5.67833 5.71935 49.85735 49.89648 49.90447 49.90720 49.91630 49.94155 49.95166 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 -0.738472 0.308743 0.395141 0.331468 -0.779777 0.441624 -0.624872 0.335088 0.305637 0.316941 -0.618202 0.326582 -0.635122 0.311932 0.363320 -0.757544 0.313184 0.400017 -0.651595 0.273000 0.382908 0.00000 -2.5131 0.3851 2.8534 3.8218 -32.6888 -37.6647 -58.9060 -0.1813 3.3880 -0.0115 10.3977 5.4218 -15.8195 -0.1813 3.3880 -0.0115 -14.9862 1.7584 1.4252 -28.0008 -2.1185 26.9873 1.1007 3.2340 17.2546 -2.1847 -563.8780 -374.0197 -448.1662 -21.3049 31.2511 14.0512 7.3992 22.2836 -4.8205 -199.7489 -205.5607 -173.1391 -3.4530 8.0047 0.2180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF6gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3245851 RMSD=2.632e-09 PG=C01 [X(H14O7)] 0 1.2947435847 1.4325476558 -1.1759656277 0 1.8756457279 1.9493201323 -1.7417969475 0 0.9965339948 2.0241463384 -0.4452961929 0 -0.3694849064 0.5873464499 -1.632112071 0 -1.642276856 0.6603123897 1.2384632959 0 -1.1273002421 -0.1669826546 1.4813376401 0 -0.2141156503 -1.5077514236 1.6442012096 0 0.6972839509 -1.2762183552 1.3641667498 0 -2.428001579 0.6715628636 1.793121496 0 -0.4793249978 -2.121522494 0.9388107138 0 -1.1893430178 0.0694481867 -1.545084338 0 -1.56275775 0.3520418241 -0.692397632 0 2.0083845182 -1.0823040309 0.038528573 0 1.5261016036 -1.6850943267 -0.5485755953 0 1.9249326191 -0.2102725543 -0.3831481242 0 -0.3224032037 -2.4360406045 -1.0481521538 0 -0.6145393026 -3.1166075902 -1.6606113771 0 -0.7175242073 -1.5808657294 -1.3504462943 0 0.1722813729 2.689927126 0.9272789998 0 -0.2200393203 3.5659442778 0.9732280836 0 -0.5360700563 2.0492806343 1.1573431926 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:1.2947,1.4325,-1.176;1.8756,1.9493,-1.7418;.9965,2.0241,-.4453;-.3695,.5873,-1.6321;-1.6423,.6603,1.2385;-1.1273,-.167,1.4813;-.2141,-1.5078,1.6442;.6973,-1.2762,1.3642;-2.428,.6716,1.7931;-.4793,-2.1215,.9388;-1.1893,.0694,-1.5451;-1.5628,.352,-.6924;2.0084,-1.0823,.0385;1.5261,-1.6851,-.5486;1.9249,-.2103,-.3831;-.3224,-2.436,-1.0482;-.6145,-3.1166,-1.6606;-.7175,-1.5809,-1.3504;.1723,2.6899,.9273;-.22,3.5659,.9732;-.5361,2.0493,1.1573; 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/ CONF6 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 35 395.3964050300 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) -0.0187741132 0.000000 0.961596 0.000000 0.986304 1.568232 0.000000 1.921481 2.628234 2.310613 0.000000 3.879678 4.787408 3.414442 3.140944 0.000000 3.935232 4.887230 3.608828 3.291939 1.004294 0.000000 4.344578 5.270999 4.278548 3.892018 2.627693 1.630365 0.000000 3.761202 4.630296 3.775727 3.686266 3.039654 2.138514 0.981161 0.000000 4.822179 5.713991 4.308995 3.997100 0.961840 1.578668 3.110125 3.707461 0.000000 4.500113 5.413253 4.613077 3.736265 3.029992 2.129421 0.971919 1.509926 3.511198 0.000000 2.857442 3.600940 3.131842 0.973632 2.881390 3.036277 3.689196 3.719398 3.611154 3.387361 0.000000 3.092999 3.933847 3.067078 1.536988 1.956931 2.276869 3.276791 3.462438 2.651140 3.154867 0.972817 0.000000 2.882492 3.518227 3.302720 3.351572 4.219465 3.570998 2.774653 1.874541 5.082929 2.842390 3.749643 3.917226 0.000000 3.188548 3.841214 3.748276 3.151394 4.328171 3.669571 2.805009 2.124312 5.164524 2.534664 3.383059 3.702926 0.969868 0.000000 1.929911 2.551901 2.420416 2.731384 4.014041 3.576913 3.220112 2.386728 4.945889 3.343786 3.335724 3.546240 0.972221 1.536728 0.000000 4.194934 4.954185 4.690021 3.079626 4.069162 3.492106 2.849950 2.864303 4.707821 2.017813 2.697406 3.072205 2.906209 2.056810 3.232150 0.000000 4.957323 5.645462 5.522671 3.712161 4.870935 4.339937 3.697370 3.775870 5.437569 2.786660 3.239552 3.723988 3.728967 2.805031 4.065417 0.961052 0.000000 3.627716 4.397715 4.093092 2.213958 3.546900 3.191549 3.037545 3.076299 4.228615 2.364264 1.727435 2.209882 3.099741 2.384893 3.129979 0.989357 1.570131 0.000000 2.695285 3.251756 1.733961 3.356313 2.740218 3.187135 4.275954 4.024526 3.403667 4.855386 3.851430 3.331579 4.288459 4.811631 3.633203 5.515667 6.405631 4.921327 0.000000 3.385998 3.791666 2.422685 3.960073 3.245891 3.875054 5.117873 4.943769 3.731590 5.693478 4.416665 3.860877 5.238869 5.739190 4.549777 6.334057 7.193694 5.668916 0.960954 0.000000 3.029285 3.772450 2.217647 3.153738 1.777500 2.316538 3.604603 3.552869 2.425227 4.176910 3.413153 2.712240 4.187221 4.594373 3.679025 5.002796 5.885017 4.415869 0.982405 1.560142 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:-1.1885,-1.9205,.1668;-1.5886,-2.7904,.2547;-1.905,-1.2942,-.0923;-.2942,-.8793,1.5114;-.8958,1.9465,.2791;-.1197,1.8317,-.3479;1.1804,1.4353,-1.2483;1.0133,.5457,-1.6268;-1.0154,2.8928,.4031;1.9078,1.2459,-.6321;.1903,-.1477,1.9335;-.245,.6546,1.597;1.0755,-1.3245,-1.5149;1.7684,-1.2765,-.8379;.2924,-1.653,-1.0415;2.5756,-.1395,.6741;3.3517,-.2391,1.2321;1.7841,-.1563,1.2675;-2.8157,.1354,-.4576;-3.6902,.3435,-.1178;-2.2349,.8945,-.2303; 1.4100070 1.0000086 0.8870449 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= 2.45D-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 -535.330240998410 -535.346136207393 -0.015895208983 -535.346243108495 -0.000106901101 -535.346307925856 -0.000064817361 -535.346321824157 -0.000013898301 -535.346322089291 -0.000000265134 -535.346322146089 -0.000000056798 -535.346322150718 -0.000000004630 -535.346322150767 -0.000000000049 -535.346322151 9 5.335462384309e+02 -2.057217007031e+03 5.929468155329e+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. PT499.600S Mon Apr 24 05:25:54 2023 -19.14328 -19.14023 -19.13905 -19.12708 -19.11906 -19.11694 -19.10620 -1.03891 -1.02959 -1.02272 -1.01585 -1.00759 -0.99858 -0.99056 -0.56495 -0.55485 -0.54585 -0.54298 -0.52741 -0.51879 -0.51427 -0.45102 -0.42731 -0.41951 -0.39966 -0.39524 -0.38839 -0.36339 -0.34298 -0.34028 -0.33178 -0.32649 -0.32059 -0.31515 -0.30040 -0.00679 0.02436 0.02573 0.04792 0.07227 0.08638 0.09356 0.11193 0.11556 0.11761 0.12720 0.14195 0.15026 0.16211 0.16408 0.17096 0.17694 0.18579 0.18907 0.20100 0.20932 0.21244 0.21922 0.22799 0.23424 0.24795 0.25427 0.25561 0.25774 0.26443 0.26706 0.27029 0.27737 0.29889 0.30049 0.30758 0.32029 0.38638 0.40439 0.41408 0.42226 0.43743 0.46416 0.47777 0.48661 0.49565 0.51421 0.51515 0.52081 0.52981 0.54622 0.55154 0.56608 0.57093 0.58560 0.59805 0.61052 0.61858 0.63582 0.66280 0.67397 0.67766 0.69008 0.69642 0.71617 0.73572 0.75648 0.76174 0.78552 0.79708 0.81009 0.82648 0.82688 0.83512 0.84746 0.85769 0.87064 0.87611 0.88031 0.90308 0.90976 0.91000 0.91511 0.92595 0.93769 0.95199 0.95962 0.97531 0.98355 0.99604 1.00202 1.01335 1.02320 1.03481 1.04691 1.05251 1.05630 1.06380 1.07725 1.08309 1.09479 1.10510 1.11797 1.13081 1.13880 1.15081 1.16763 1.17442 1.17692 1.19284 1.21316 1.22610 1.23402 1.25041 1.25659 1.28679 1.29347 1.30174 1.30679 1.31312 1.32851 1.35769 1.36334 1.37708 1.38048 1.39534 1.40241 1.44739 1.47024 1.48825 1.49690 1.51346 1.53383 1.53639 1.54738 1.55535 1.57677 1.61719 1.63610 1.64918 1.65839 1.69709 1.70782 1.74821 1.80370 1.84112 1.87898 1.89328 1.91114 1.92932 1.99066 2.01388 2.03489 2.05654 2.07455 2.11222 2.15688 2.17440 2.20848 2.25111 2.29111 2.65497 2.67417 2.70119 2.71601 2.72074 2.75529 2.76311 2.80984 2.83828 2.87719 2.90546 2.93148 2.96916 2.98764 3.07650 3.11753 3.13037 3.15163 3.16680 3.19087 3.21402 3.22581 3.23775 3.25932 3.28970 3.31555 3.32199 3.33333 3.35671 3.36179 3.37730 3.40126 3.40689 3.42296 3.42626 3.43003 3.44429 3.44898 3.46214 3.47632 3.48340 3.49821 3.50694 3.52161 3.53000 3.53611 3.57439 3.58250 3.64153 3.77645 3.82492 3.82677 3.85412 3.85900 3.92469 3.93072 3.98764 4.01694 4.03408 4.05233 4.08816 4.10212 4.12873 4.14886 4.15146 4.19791 4.20830 4.21593 4.27058 4.30115 4.32103 4.32792 4.33973 4.35341 4.37858 4.38871 4.40895 4.62411 4.62917 4.64001 4.64239 4.68846 4.72235 4.74803 4.80247 4.82989 4.83822 4.85283 4.86133 4.88063 4.88837 5.02308 5.04320 5.05881 5.06225 5.08241 5.09541 5.14383 5.16441 5.17491 5.18599 5.19961 5.22044 5.22753 5.23327 5.24278 5.26479 5.26866 5.28246 5.29136 5.30064 5.30743 5.34373 5.34808 5.36574 5.37761 5.39121 5.39791 5.40802 5.43889 5.44285 5.46120 5.46907 5.47495 5.49615 5.50298 5.53767 5.55533 5.57322 5.57961 5.59441 5.59870 5.60378 5.61807 5.63010 5.63639 5.64447 5.72728 5.73392 5.74967 5.76609 5.76841 5.78115 5.79950 5.81926 5.83786 5.88892 6.89896 6.93799 6.96410 6.98050 6.99279 7.01052 7.01983 7.02848 7.03951 7.04912 7.06826 7.07621 7.09738 7.14782 14.34231 14.34768 14.35404 14.35723 14.37778 14.38588 14.39599 14.39956 14.41033 14.41363 14.41648 14.42577 14.43833 14.43964 14.45083 14.45807 14.46043 14.46966 14.48464 14.49865 14.50585 14.64460 14.65737 14.66724 14.67195 14.68008 14.69368 14.71469 15.02599 15.04566 15.05863 15.07243 15.09097 15.09602 15.11561 49.99223 49.99811 50.01509 50.03305 50.04748 50.05474 50.07731 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 -0.672950 0.256252 0.422398 0.318734 -0.762769 0.510052 -0.624788 0.323218 0.257577 0.278858 -0.626219 0.307806 -0.627353 0.283313 0.352590 -0.689791 0.268018 0.435960 -0.656481 0.228935 0.416642 -0.00000 -2.3985 0.3669 2.6263 3.5756 -32.8834 -37.6652 -57.7510 -0.0896 3.2393 0.0315 9.8831 5.1013 -14.9845 -0.0896 3.2393 0.0315 -14.2394 1.9886 0.8992 -27.1505 -2.1748 25.4671 1.3967 2.8971 16.5142 -2.2858 -565.8610 -374.9940 -438.6910 -20.1431 31.2272 14.5587 6.6162 21.1955 -3.9797 -200.6775 -204.5319 -170.5905 -2.8357 6.7124 -0.0348 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3463222 RMSD=9.018e-09 Dipole=-0.8116258,1.0392799,-0.4900185 Quadrupole=-2.954022,6.3857019,-3.4316799,2.76403,-7.0675149,3.7174993 PG=C01 [X(H14O7)] 0 1.2947435847 1.4325476558 -1.1759656277 0 1.8756457279 1.9493201323 -1.7417969475 0 0.9965339948 2.0241463384 -0.4452961929 0 -0.3694849064 0.5873464499 -1.632112071 0 -1.642276856 0.6603123897 1.2384632959 0 -1.1273002421 -0.1669826546 1.4813376401 0 -0.2141156503 -1.5077514236 1.6442012096 0 0.6972839509 -1.2762183552 1.3641667498 0 -2.428001579 0.6715628636 1.793121496 0 -0.4793249978 -2.121522494 0.9388107138 0 -1.1893430178 0.0694481867 -1.545084338 0 -1.56275775 0.3520418241 -0.692397632 0 2.0083845182 -1.0823040309 0.038528573 0 1.5261016036 -1.6850943267 -0.5485755953 0 1.9249326191 -0.2102725543 -0.3831481242 0 -0.3224032037 -2.4360406045 -1.0481521538 0 -0.6145393026 -3.1166075902 -1.6606113771 0 -0.7175242073 -1.5808657294 -1.3504462943 0 0.1722813729 2.689927126 0.9272789998 0 -0.2200393203 3.5659442778 0.9732280836 0 -0.5360700563 2.0492806343 1.1573431926