Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF9 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:-.3743,-1.4117,.1563;-.1321,-.9328,-.6586;-.3044,-.7193,.8407;1.4232,-2.0279,.4896;-1.6978,1.8191,-.3093;-2.3399,1.0858,-.3469;-3.0833,-.6286,-.2921;-2.2636,-1.1307,-.1479;-1.0855,1.635,-1.0357;-3.6461,-.8283,.4572;2.3904,-1.9773,.5751;2.7409,-2.5719,-.0889;.4683,.48,-1.7673;.7717,.4205,-2.6742;1.2634,.674,-1.2043;2.3944,.7813,.0216;1.8171,1.0741,.7404;2.5907,-.1495,.2384;-.0838,.9855,1.6114;-.7103,1.4252,.978;-.3408,1.2525,2.4949; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071359/Gau-31666.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071359/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF9/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/ CONF9 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 2 3 4 5 5 5 6 7 7 11 11 13 13 15 16 16 19 19 2 3 4 8 13 19 11 6 9 20 7 8 10 12 18 14 15 16 17 18 20 21 0.9758 0.9761 1.9292 1.9341 1.8937 1.8839 0.9722 0.9754 0.9677 1.6696 1.8695 0.972 0.9582 0.9578 1.8693 0.9581 0.9933 1.6714 0.9673 0.9757 0.9934 0.9581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 1 1 1 6 6 9 5 6 6 8 1 4 4 12 2 2 14 15 15 17 11 3 3 20 1 1 1 1 1 2 3 4 5 5 5 6 7 7 7 8 11 11 11 13 13 13 16 16 16 18 19 19 19 3 4 8 4 8 13 19 11 9 20 20 7 8 10 10 7 12 18 18 14 15 15 17 18 18 16 20 21 21 102.6851 93.9982 92.2812 92.2215 94.4223 159.0448 159.5887 157.7328 104.1547 103.9867 99.1861 161.8193 98.203 116.5924 105.7638 157.2428 105.7094 98.1476 116.2944 127.46 93.8796 107.1675 99.2418 103.76 104.1109 162.0397 93.7736 126.7252 107.1876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 4 13 5 4 13 5 1 15 20 1 15 20 8 16 19 8 16 19 2 1 1 2 1 1 -1 -1 -1 -2 -2 -2 186.2794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.173 166.0203 171.7627 182.843 176.8863 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 3 4 8 2 4 8 2 3 2 3 1 1 1 1 1 1 9 20 6 6 9 9 5 5 6 10 4 12 2 2 14 14 15 17 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 6 6 7 7 11 11 13 13 13 13 16 16 2 2 2 3 3 3 4 4 8 8 13 13 19 19 11 11 6 6 19 19 19 19 7 7 8 8 18 18 16 16 16 16 18 18 13 13 13 19 19 19 11 11 7 7 14 15 20 21 12 18 7 7 3 21 3 21 8 10 1 1 16 16 17 18 17 18 11 11 6.5784 -86.6067 101.6307 7.4692 102.0725 -85.8746 45.7837 -57.1018 -58.01 44.9048 162.424 47.2946 46.4314 161.1832 -117.5881 2.7519 63.8814 -39.5623 39.2583 -89.2139 -66.4073 165.1205 -3.9133 108.3656 3.5451 -117.1611 -2.9535 109.1219 -66.8222 38.7975 163.8054 -90.5749 -39.9904 63.4275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 394.1696392595 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= 2.20D-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 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00208 0.00282 0.00466 0.00750 0.00844 0.00938 0.01340 0.01459 0.01783 0.02079 0.02712 0.02805 0.03207 0.03903 0.04124 0.04755 0.04891 0.05254 0.05292 0.05609 0.06137 0.06367 0.06512 0.06946 0.07901 0.08060 0.08847 0.09201 0.09465 0.10054 0.10913 0.11115 0.12584 0.12781 0.15551 0.16740 0.17403 0.18578 0.19602 0.22266 0.22832 0.45185 0.48063 0.48244 0.50009 0.51503 0.52065 0.52444 0.52590 0.54166 0.55552 0.55898 0.55931 0.55979 0.62408 0.82360 -1.11261730e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.84831 1.84829 3.57531 3.57513 3.57690 3.57737 1.84563 1.84297 1.83839 3.20101 3.57520 1.84564 1.81534 1.81534 3.57514 1.81677 1.88131 3.20114 1.83839 1.84296 1.88135 1.81677 1.80044 1.68860 1.63263 1.63260 1.68878 2.78160 2.78092 2.66994 1.82246 1.86423 1.75509 2.73449 1.76233 2.37213 1.87289 2.66986 1.87293 1.76236 2.37292 2.26525 1.61987 1.87793 1.75537 1.86433 1.82250 2.73433 1.61979 2.26554 1.87784 3.32122 2.85111 2.85139 2.91392 3.24492 3.03829 0.12943 -1.53303 1.83623 0.12948 1.83609 -1.53306 1.06065 -0.74940 -0.74900 1.06107 2.84496 0.82432 0.82429 2.84486 -2.77657 -0.23127 0.97978 -0.86997 0.73038 -1.56486 -1.12749 2.86045 0.15704 2.41685 -0.23137 -2.77555 0.15654 2.41737 -1.12734 0.73065 2.86096 -1.56424 -0.86968 0.98043 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00015 0.00011 0.00002 0.00005 -0.00002 -0.00002 -0.00003 -0.00053 -0.00004 -0.00001 -0.00002 -0.00002 -0.00008 -0.00001 0.00003 -0.00059 -0.00003 -0.00002 0.00002 -0.00001 0.00009 -0.00019 0.00016 0.00019 -0.00027 -0.00005 0.00003 -0.00003 -0.00005 0.00034 0.00036 -0.00009 -0.00003 0.00099 0.00006 0.00003 0.00005 -0.00003 0.00094 -0.00043 -0.00009 -0.00002 0.00040 0.00038 -0.00004 -0.00011 0.00000 -0.00043 -0.00001 -0.00003 -0.00004 -0.00014 0.00006 0.00013 -0.00006 -0.00051 -0.00067 -0.00074 -0.00063 -0.00077 -0.00074 0.00009 -0.00000 -0.00007 0.00001 0.00043 0.00074 0.00080 0.00060 -0.00118 0.00007 0.00142 0.00092 -0.00016 0.00037 -0.00025 0.00027 -0.00108 0.00008 0.00008 -0.00125 -0.00113 -0.00004 -0.00029 -0.00016 0.00026 0.00039 0.00098 0.00153 -0.00001 -0.00001 -0.00028 -0.00024 0.00041 0.00039 0.00001 -0.00000 0.00001 -0.00003 -0.00009 0.00001 0.00000 0.00000 -0.00005 0.00001 0.00004 -0.00008 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00007 0.00005 0.00007 -0.00007 -0.00009 -0.00006 0.00006 0.00000 -0.00001 -0.00001 -0.00005 0.00003 0.00011 0.00003 0.00007 0.00002 0.00004 0.00009 0.00013 -0.00014 -0.00001 -0.00011 -0.00004 -0.00002 -0.00005 -0.00013 0.00011 0.00001 -0.00002 0.00018 0.00014 0.00000 -0.00012 0.00016 0.00002 -0.00003 -0.00003 0.00003 -0.00002 -0.00001 -0.00007 -0.00010 -0.00011 -0.00008 -0.00019 -0.00010 -0.00014 -0.00020 0.00003 0.00020 0.00003 0.00004 0.00007 0.00001 0.00006 -0.00001 -0.00015 0.00007 0.00020 0.00001 -0.00017 0.00004 0.00009 0.00005 0.00001 -0.00004 0.00007 -0.00008 -0.00002 -0.00002 -0.00014 -0.00013 0.00043 0.00045 -0.00000 -0.00002 -0.00002 -0.00056 -0.00013 -0.00000 -0.00002 -0.00002 -0.00014 -0.00001 0.00007 -0.00067 -0.00002 -0.00003 0.00005 -0.00001 0.00011 -0.00026 0.00021 0.00026 -0.00034 -0.00014 -0.00003 0.00003 -0.00005 0.00034 0.00036 -0.00013 -0.00000 0.00110 0.00009 0.00010 0.00007 0.00001 0.00103 -0.00030 -0.00022 -0.00003 0.00029 0.00034 -0.00006 -0.00016 -0.00012 -0.00031 0.00000 -0.00005 0.00013 -0.00001 0.00007 0.00001 0.00010 -0.00048 -0.00070 -0.00077 -0.00060 -0.00079 -0.00075 0.00002 -0.00010 -0.00018 -0.00007 0.00024 0.00064 0.00066 0.00041 -0.00115 0.00028 0.00146 0.00096 -0.00008 0.00038 -0.00020 0.00026 -0.00123 0.00015 0.00029 -0.00124 -0.00129 -0.00000 -0.00020 -0.00011 0.00026 0.00035 0.00104 0.00145 1.84829 1.84827 3.57517 3.57501 3.57733 3.57782 1.84562 1.84294 1.83837 3.20046 3.57507 1.84564 1.81532 1.81532 3.57501 1.81676 1.88138 3.20047 1.83836 1.84294 1.88140 1.81676 1.80055 1.68834 1.63284 1.63286 1.68844 2.78146 2.78088 2.66996 1.82241 1.86456 1.75545 2.73435 1.76232 2.37323 1.87298 2.66996 1.87301 1.76237 2.37395 2.26495 1.61965 1.87789 1.75566 1.86467 1.82244 2.73417 1.61967 2.26523 1.87784 3.32118 2.85125 2.85139 2.91399 3.24493 3.03839 0.12895 -1.53374 1.83546 0.12888 1.83530 -1.53381 1.06067 -0.74950 -0.74918 1.06100 2.84520 0.82496 0.82495 2.84527 -2.77772 -0.23099 0.98123 -0.86901 0.73030 -1.56448 -1.12769 2.86072 0.15581 2.41700 -0.23108 -2.77679 0.15525 2.41737 -1.12753 0.73054 2.86122 -1.56389 -0.86864 0.98189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.000939 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.556512e-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 2 3 4 5 5 5 6 7 7 11 11 13 13 15 16 16 19 19 2 3 4 8 13 19 11 6 9 20 7 8 10 12 18 14 15 16 17 18 20 21 0.9781 0.9781 1.892 1.8919 1.8928 1.8931 0.9767 0.9753 0.9728 1.6939 1.8919 0.9767 0.9606 0.9606 1.8919 0.9614 0.9955 1.694 0.9728 0.9753 0.9956 0.9614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 1 1 1 6 6 9 5 6 6 8 1 4 4 12 2 2 14 15 15 17 11 3 3 20 1 1 1 1 1 2 3 4 5 5 5 6 7 7 7 8 11 11 11 13 13 13 16 16 16 18 19 19 19 3 4 8 4 8 13 19 11 9 20 20 7 8 10 10 7 12 18 18 14 15 15 17 18 18 16 20 21 21 103.1575 96.7494 93.5428 93.541 96.7598 159.374 159.3347 152.976 104.4191 106.8124 100.5592 156.6745 100.9738 135.9129 107.3088 152.972 107.3112 100.976 135.9584 129.7893 92.8118 107.5973 100.5754 106.8181 104.4214 156.6656 92.8073 129.8061 107.592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 4 13 5 4 13 1 15 20 1 15 8 16 19 8 16 2 1 1 2 1 -1 -1 -1 -2 -2 190.2922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.3566 163.3726 166.9556 185.92 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 3 4 8 2 4 8 2 3 2 3 1 1 1 1 1 1 9 20 6 6 9 9 5 5 6 10 4 12 2 2 14 14 15 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 6 6 7 7 11 11 13 13 13 13 16 2 2 2 3 3 3 4 4 8 8 13 13 19 19 11 11 6 6 19 19 19 19 7 7 8 8 18 18 16 16 16 16 18 13 13 13 19 19 19 11 11 7 7 14 15 20 21 12 18 7 7 3 21 3 21 8 10 1 1 16 16 17 18 17 18 11 7.4157 -87.8363 105.2081 7.4188 105.2001 -87.8376 60.7708 -42.9375 -42.9146 60.795 163.0041 47.2299 47.2284 162.9987 -159.0856 -13.2509 56.1371 -49.8456 41.8475 -89.66 -64.6005 163.8919 8.9978 138.4755 -13.2563 -159.0271 8.9694 138.5049 -64.5916 41.8633 163.9209 -89.6243 -49.8288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0193155955 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:-.3743,-1.4117,.1563;-.1321,-.9328,-.6586;-.3044,-.7193,.8407;1.4232,-2.0279,.4896;-1.6978,1.8191,-.3093;-2.3399,1.0858,-.3469;-3.0833,-.6286,-.2921;-2.2636,-1.1307,-.1479;-1.0855,1.635,-1.0357;-3.6461,-.8283,.4572;2.3904,-1.9773,.5751;2.7409,-2.5719,-.0889;.4683,.48,-1.7673;.7717,.4205,-2.6742;1.2634,.674,-1.2043;2.3944,.7813,.0216;1.8171,1.0741,.7404;2.5908,-.1495,.2384;-.0838,.9855,1.6114;-.7103,1.4252,.978;-.3408,1.2525,2.4949; 0.000000 0.975793 0.000000 0.976094 1.524218 0.000000 1.929242 2.221862 2.195614 0.000000 3.522358 3.185414 3.115658 5.017856 0.000000 3.217854 3.007761 2.968459 4.955435 0.975450 0.000000 2.855367 2.989436 3.002265 4.783129 2.812735 1.869467 0.000000 1.934150 2.200762 2.232675 3.847632 3.007931 2.226720 0.972022 0.000000 3.348081 2.764997 3.110246 4.694423 0.967716 1.532857 3.109397 3.134543 0.000000 3.337016 3.688427 3.365386 5.209480 3.375283 2.452886 0.958160 1.539137 3.854047 0.000000 2.852833 2.995934 2.985826 0.972205 5.648709 5.710347 5.703702 4.785270 5.265467 6.146000 0.000000 3.333250 3.356344 3.683814 1.538436 6.247542 6.265777 6.143210 5.208203 5.765081 6.643206 0.957790 0.000000 2.826549 1.893668 2.972741 3.506472 2.934481 3.204823 4.002478 3.560981 2.069715 4.856876 3.901199 4.158835 0.000000 3.561216 2.590528 3.848545 4.053242 3.694195 3.942192 4.651472 4.242806 2.758394 5.557182 4.350522 4.417680 0.958083 0.000000 2.980595 2.197089 2.929409 3.193022 3.298641 3.726743 4.628507 4.100341 2.543490 5.396405 3.386106 3.736749 0.993319 1.570482 0.000000 3.534630 3.127998 3.194750 3.008978 4.234703 4.758400 5.664982 5.038022 3.735864 6.266486 2.813577 3.372931 2.645915 3.167129 1.671442 0.000000 3.364961 3.128021 2.779776 3.136967 3.743173 4.296866 5.289561 4.722530 3.448820 5.791910 3.109181 3.851611 2.908741 3.630339 2.061241 0.967303 0.000000 3.223603 2.971886 3.011565 2.225876 4.750492 5.116644 5.718929 4.967562 4.280521 6.277529 1.869285 2.449041 2.987272 3.480924 2.126388 0.975706 1.532277 0.000000 2.819302 2.972420 1.883865 3.551098 2.643622 2.989121 3.902022 3.510680 2.903826 4.160814 3.996698 4.850282 3.460597 4.406429 3.136875 2.951330 2.092770 3.213492 0.000000 2.972574 2.927983 2.186830 4.088311 1.669564 2.127485 3.385643 3.195764 2.059072 3.737481 4.620940 5.387547 3.133539 4.067387 3.036787 3.311826 2.562660 3.731413 0.993445 0.000000 3.545183 3.842408 2.574032 4.230136 3.166419 3.478546 4.339081 4.044904 3.628548 4.405391 4.645035 5.549686 4.406588 5.352486 4.073382 3.717569 2.786831 3.956183 0.958129 1.570823 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:.0057,1.4628,-.0054;-.0497,.8515,-.764;.055,.8549,.7567;-1.9079,1.6404,.1643;2.1087,-1.3628,.0008;2.5535,-.5004,-.099;2.8499,1.341,-.2261;1.9239,1.6338,-.1842;1.5271,-1.4198,-.7705;3.2883,1.7572,.5173;-2.8371,1.3581,.2106;-3.2705,1.7685,-.5384;-.2013,-.7804,-1.7126;-.4401,-.8995,-2.6328;-.9654,-1.1046,-1.1671;-2.126,-1.3567,.0091;-1.551,-1.4138,.7849;-2.5593,-.487,.0977;.1989,-.7548,1.7247;.96,-1.0901,1.1813;.4453,-.8494,2.6457; 1.6411925 0.8889590 0.7837398 -19.13976 -19.13930 -19.13686 -19.13679 -19.13558 -19.12356 -19.12288 -1.04340 -1.03208 -1.02917 -1.02761 -1.02081 -1.01155 -1.00534 -0.56080 -0.55689 -0.55336 -0.54796 -0.53815 -0.53287 -0.53177 -0.45298 -0.42108 -0.41896 -0.40959 -0.40664 -0.39651 -0.37601 -0.34417 -0.33909 -0.33747 -0.33428 -0.32795 -0.32100 -0.31719 -0.00792 0.02383 0.03186 0.03579 0.07726 0.08469 0.08822 0.10596 0.10890 0.12226 0.13791 0.14482 0.14527 0.15104 0.17126 0.17245 0.18823 0.18853 0.19286 0.20005 0.20144 0.21405 0.21479 0.22316 0.23033 0.23355 0.23657 0.24384 0.24904 0.25641 0.26637 0.26796 0.27626 0.30173 0.32306 0.32696 0.37494 0.38613 0.40329 0.44494 0.46474 0.48284 0.49263 0.50468 0.52236 0.52981 0.54081 0.54586 0.55215 0.56625 0.58887 0.59040 0.59713 0.60867 0.63462 0.64643 0.92366 0.92988 0.93063 0.95473 0.96545 0.96957 0.97186 0.99597 1.00044 1.00813 1.01562 1.02400 1.03628 1.04923 1.05521 1.06437 1.06735 1.07931 1.08541 1.12280 1.15550 1.18731 1.21573 1.22962 1.25581 1.25760 1.26869 1.27602 1.30280 1.31733 1.33782 1.36711 1.39064 1.39484 1.42815 1.43780 1.45879 1.46808 1.48858 1.51622 1.53960 1.54481 1.55279 1.58874 1.59302 1.61193 1.64946 1.66400 1.69340 1.73551 1.74636 1.75100 1.75108 1.75868 1.81144 1.83735 2.00454 2.01358 2.02887 2.05029 2.11283 2.11944 2.22137 2.22392 2.24791 2.26173 2.30090 2.36022 2.40413 2.41454 2.46921 2.48694 2.50860 2.51068 2.64207 2.64729 2.65075 2.65485 2.69005 2.73028 2.75512 2.76831 2.78855 2.83027 3.05847 3.06526 3.08474 3.09841 3.11193 3.11966 3.12019 3.12794 3.13896 3.14621 3.15183 3.17555 3.19493 3.22096 3.28610 3.30062 3.31162 3.32120 3.33659 3.35170 3.40073 3.66880 3.67420 3.69405 3.71254 3.73482 3.74638 3.79659 3.88710 3.89972 3.90513 3.91420 3.91557 3.94019 3.94133 4.98633 4.98802 4.99895 5.00307 5.02050 5.04505 5.17732 5.32674 5.37289 5.40688 5.41475 5.42017 5.45272 5.46560 5.62711 5.65390 5.66145 5.66778 5.66891 5.68410 5.68624 49.85129 49.86640 49.88633 49.89630 49.91730 49.94331 49.97630 1-A. 0.0150 1.6403 -0.0203 1.6405 -52.7615 -51.5391 -35.4880 0.1151 11.4334 0.0913 -6.1653 -4.9429 11.1082 0.1151 11.4334 0.0913 0.5898 12.9199 0.1843 0.0818 31.6368 0.0962 -0.1054 -11.1854 -0.4297 17.2221 -1070.8614 -500.2922 -179.6461 0.5769 116.5578 0.8342 0.0933 34.3572 1.2423 -267.6894 -221.4266 -118.0698 -0.1824 31.3674 -0.0999 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:-.3551,-1.345,.1448;-.155,-.8541,-.6772;-.2467,-.6667,.8411;1.378,-2.0579,.4054;-1.6635,1.8119,-.2705;-2.3469,1.1164,-.2885;-3.0316,-.6472,-.2728;-2.2265,-1.1574,-.0595;-1.0749,1.5924,-1.0133;-3.7727,-1.0961,.1421;2.3396,-1.9747,.5547;2.7443,-2.8007,.2778;.3972,.5623,-1.8048;.6415,.5491,-2.7345;1.2264,.7237,-1.278;2.3472,.7822,-.0091;1.7665,1.0309,.7307;2.6043,-.1387,.1829;.0226,1.0315,1.633;-.6489,1.4681,1.0416;-.1478,1.3252,2.5324; 0.000000 0.978083 0.000000 0.978075 1.532578 0.000000 1.891972 2.229613 2.182836 0.000000 3.442440 3.090065 3.063768 4.968180 0.000000 3.195812 2.972886 2.977606 4.942860 0.975256 0.000000 2.797315 2.912189 2.999476 4.679102 2.814084 1.891914 0.000000 1.891879 2.182782 2.229674 3.744228 3.029529 2.288386 0.976670 0.000000 3.238488 2.635279 3.037877 4.621066 0.972835 1.539493 3.064822 3.130082 0.000000 3.426645 3.717132 3.620131 5.246267 3.615952 2.667030 0.960639 1.560448 3.980082 0.000000 2.797421 2.999377 2.912320 0.976663 5.571715 5.677007 5.594289 4.679119 5.180904 6.188811 0.000000 3.426834 3.620445 3.717207 1.560464 6.403601 6.448622 6.188848 5.246295 5.962666 6.737615 0.960636 0.000000 2.829259 1.892814 2.987675 3.565451 2.856957 3.183770 3.945454 3.589896 1.963351 4.891687 3.971972 4.599594 0.000000 3.587665 2.614604 3.879775 4.147052 3.602697 3.903292 4.580699 4.277081 2.645245 5.519655 4.480198 4.971652 0.961391 0.000000 2.967291 2.181453 2.931564 3.254853 3.248220 3.728517 4.584786 4.116518 2.474023 5.506261 3.446642 4.140786 0.995548 1.579274 0.000000 3.442489 3.063456 3.090408 3.029435 4.148999 4.714227 5.571705 4.968201 3.657235 6.403377 2.814011 3.616283 2.659902 3.223575 1.693972 0.000000 3.238695 3.037689 2.635751 3.130127 3.657466 4.238599 5.181188 4.621354 3.380845 5.962605 3.064858 3.980321 2.919436 3.674975 2.102579 0.972832 0.000000 3.196001 2.977491 2.973272 2.288385 4.714323 5.129504 5.677111 4.942991 4.238445 6.448563 1.891884 2.667374 3.051845 3.582911 2.185555 0.975254 1.539513 0.000000 2.829340 2.987328 1.893062 3.590099 2.659906 3.051805 3.972200 3.565688 2.919241 4.599266 3.945730 4.891927 3.489856 4.437499 3.165123 2.857042 1.963536 3.183981 0.000000 2.967156 2.931007 2.181616 4.116506 1.693904 2.185423 3.446705 3.254905 2.102302 4.140305 4.584854 5.506388 3.164958 4.095022 3.074340 3.248226 2.474227 3.728616 0.995568 0.000000 3.588005 3.879591 2.615000 4.277619 3.223436 3.582871 4.480663 4.147564 3.674662 4.971506 4.581293 5.520117 4.437438 5.382068 4.095107 3.602727 2.645298 3.903560 0.961393 1.579239 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:0,1.4104,.0003;.0035,.8026,-.766;-.0035,.8027,.7666;-1.8712,1.6835,.059;2.0735,-1.3368,.0627;2.5647,-.4963,.003;2.7928,1.3751,-.1553;1.8712,1.6836,-.0587;1.5209,-1.3518,-.7377;3.3597,2.0377,.2478;-2.7929,1.375,.1554;-3.3598,2.0381,-.2468;-.0782,-.8164,-1.7432;-.2306,-.9618,-2.6813;-.888,-1.1274,-1.2549;-2.0735,-1.3367,-.0631;-1.5211,-1.3521,.7375;-2.5648,-.4964,-.0031;.0782,-.817,1.7431;.8881,-1.1277,1.2545;.2308,-.9632,2.681; 1.6149251 0.9108193 0.8002927 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= 2.24D-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 5.88724512e-03 6.45330975e-01 -7.99400929e-03 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 -0.000184294 -0.001358018 -0.000094830 0.000290877 0.001185385 -0.002041156 0.000259650 0.001629127 0.001830368 -0.004447602 -0.001209168 -0.000521279 0.000436898 0.001236058 0.001369173 -0.002125561 -0.001162649 -0.000975383 -0.000045364 0.003702284 -0.002419248 0.003361270 -0.002960447 0.001211675 0.001973006 -0.000704615 -0.003346337 -0.002998774 -0.001634148 0.002204941 0.001789025 0.003950912 0.001676899 0.001915895 -0.003573972 -0.001929197 -0.004407688 -0.000189591 0.002419174 0.000728591 0.000273766 -0.003433526 0.002386434 0.000521121 -0.000349868 -0.000038982 0.000753582 -0.001694590 -0.001952180 0.001091546 0.003437043 0.001371808 -0.001747782 0.001385628 0.003764052 -0.002771897 -0.002025156 -0.001784149 0.001679586 0.000086838 -0.000292913 0.001288920 0.003208831 0.004447602 0.002091018 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322511420864 -535.322512675858 -0.000001254994 -535.322512631676 0.000000044182 -535.322512721447 -0.000000089771 -535.322512721804 -0.000000000357 -535.322512721962 -0.000000000158 -535.322512721977 -0.000000000015 -535.322512722 7 5.336052602838e+02 -2.057536653613e+03 5.929830645132e+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) PT4537.100S Mon Apr 24 09:35:26 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 -0.652953 0.339843 0.342042 0.350259 -0.619646 0.368916 -0.629654 0.349125 0.311551 0.264984 -0.631840 0.265110 -0.740804 0.307291 0.373897 -0.618141 0.309617 0.369576 -0.740034 0.374201 0.306660 -0.00000 -19.13920 -19.13918 -19.13435 -19.13162 -19.13161 -19.11696 -19.11696 -1.03974 -1.02637 -1.02462 -1.02167 -1.01457 -1.00490 -0.99890 -0.55926 -0.55602 -0.55197 -0.54533 -0.53571 -0.52594 -0.52510 -0.45247 -0.41956 -0.41418 -0.40587 -0.40249 -0.38505 -0.36602 -0.34135 -0.33772 -0.33406 -0.32901 -0.32598 -0.31571 -0.31215 -0.00312 0.02854 0.03257 0.03569 0.08017 0.08727 0.09430 0.10767 0.11121 0.11926 0.14285 0.14366 0.15517 0.15687 0.17181 0.17270 0.18465 0.19239 0.19285 0.20813 0.20972 0.21392 0.21878 0.22751 0.23643 0.24063 0.24274 0.25044 0.25248 0.26491 0.26524 0.27056 0.27341 0.28972 0.31126 0.31733 0.37617 0.37845 0.39943 0.43968 0.48090 0.49052 0.50181 0.50295 0.51792 0.52703 0.54587 0.55416 0.55455 0.55786 0.58404 0.60227 0.60599 0.61432 0.62220 0.64088 0.90959 0.93611 0.94047 0.95926 0.96660 0.97663 0.98083 1.00241 1.00541 1.01488 1.02007 1.02084 1.02997 1.04387 1.05081 1.06889 1.07177 1.07197 1.09094 1.14229 1.16943 1.20776 1.23932 1.24527 1.24955 1.25410 1.28351 1.31349 1.31799 1.34251 1.34863 1.35661 1.37699 1.40754 1.42179 1.43423 1.43646 1.46791 1.48232 1.50406 1.53604 1.54607 1.55178 1.58461 1.58927 1.61690 1.65012 1.69343 1.70247 1.74344 1.75458 1.77506 1.78813 1.79738 1.83310 1.84367 2.00773 2.01769 2.02273 2.04889 2.14223 2.15045 2.22187 2.23502 2.27072 2.28939 2.31079 2.36271 2.37790 2.40366 2.44380 2.47016 2.47919 2.49353 2.62441 2.64913 2.64939 2.65295 2.68034 2.72514 2.75795 2.76558 2.80656 2.84202 3.05867 3.06330 3.08923 3.09561 3.11284 3.12099 3.12201 3.13242 3.13900 3.14927 3.16173 3.16447 3.19395 3.20524 3.28688 3.31577 3.31868 3.32845 3.33744 3.35713 3.39976 3.67610 3.67997 3.70264 3.72042 3.72489 3.74999 3.79644 3.89713 3.90263 3.90453 3.91717 3.91919 3.94060 3.95318 4.96110 4.96682 4.98941 4.99581 5.01747 5.05003 5.19752 5.32913 5.37311 5.40893 5.41457 5.42316 5.44992 5.46823 5.62110 5.64824 5.65088 5.65121 5.66702 5.67755 5.68668 49.84918 49.87073 49.88603 49.89787 49.91977 49.93820 49.98480 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 -0.643084 0.343701 0.343601 0.341673 -0.607829 0.350944 -0.649770 0.341701 0.314269 0.283929 -0.649835 0.283991 -0.743034 0.313157 0.374555 -0.607818 0.314233 0.350949 -0.743018 0.374550 0.313137 -0.00000 -2.72600576e-04 9.99547963e-01 6.01123982e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0007 2.5406 0.0015 2.5406 -49.5265 -47.2900 -36.0994 -0.0034 6.7808 -0.0006 -5.2212 -2.9847 8.2059 -0.0034 6.7808 -0.0006 -0.0083 27.3268 -0.0112 -0.0172 47.7025 0.0255 0.0045 -15.9808 0.0197 11.7758 -949.6195 -473.9421 -176.1311 -0.0470 65.2290 -0.0479 -0.0023 20.9032 -0.0329 -204.4271 -233.2777 -120.4218 0.0357 21.8176 0.0047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3225127 2.868E-9 1.389E-5 -3.109973,-1.8860226,4.9959955,-0.3555132,-5.4663898,2.2179692 C01[X(H14O7)] -0.2533162 -0.9613054 0.1040164 0.000009488 0.000020101 0.000002761 0.000009697 -0.000041553 0.000011844 -0.000028775 -0.000028966 -0.000009355 -0.000013149 0.000019563 0.000003703 0.000009423 -0.000011768 0.000015815 0.000003549 0.000001541 -0.000019260 -0.000012980 -0.000001959 0.000024974 0.000019596 0.000014743 -0.000008951 -0.000009524 0.000001974 0.000002548 0.000004394 -0.000001506 -0.000008192 0.000008593 -0.000009846 -0.000019496 -0.000004190 0.000002461 0.000006043 -0.000014558 0.000017013 -0.000026179 0.000005661 0.000005107 0.000003530 0.000020985 -0.000004962 0.000023050 -0.000007215 -0.000005581 -0.000010836 0.000001907 -0.000006386 -0.000009128 -0.000003123 0.000008688 0.000015419 0.000012998 0.000017706 0.000020885 -0.000011862 0.000000668 -0.000015643 -0.000000913 0.000002962 -0.000003534 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:-.3551,-1.345,.1448;-.155,-.8541,-.6772;-.2467,-.6667,.8411;1.378,-2.0579,.4054;-1.6635,1.8119,-.2705;-2.3469,1.1164,-.2885;-3.0316,-.6472,-.2728;-2.2265,-1.1574,-.0595;-1.0749,1.5924,-1.0133;-3.7726,-1.0961,.1421;2.3396,-1.9747,.5547;2.7443,-2.8007,.2778;.3972,.5623,-1.8048;.6415,.5491,-2.7345;1.2264,.7237,-1.278;2.3472,.7822,-.0091;1.7665,1.0309,.7307;2.6043,-.1387,.1829;.0226,1.0315,1.633;-.6489,1.4681,1.0416;-.1478,1.3252,2.5324; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF9 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:-.3551,-1.345,.1448;-.155,-.8541,-.6772;-.2467,-.6667,.8411;1.378,-2.0579,.4054;-1.6635,1.8119,-.2705;-2.3469,1.1164,-.2885;-3.0316,-.6472,-.2728;-2.2265,-1.1574,-.0595;-1.0749,1.5924,-1.0133;-3.7727,-1.0961,.1421;2.3396,-1.9747,.5547;2.7443,-2.8007,.2778;.3972,.5623,-1.8048;.6415,.5491,-2.7345;1.2264,.7237,-1.278;2.3472,.7822,-.0091;1.7665,1.0309,.7307;2.6043,-.1387,.1829;.0226,1.0315,1.633;-.6489,1.4681,1.0416;-.1478,1.3252,2.5324; Optimization 7H2O-solo/ CONF9 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/CONF9/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 2 3 4 5 5 5 6 7 7 11 11 13 13 15 16 16 19 19 2 3 4 8 13 19 11 6 9 20 7 8 10 12 18 14 15 16 17 18 20 21 0.9781 0.9781 1.892 1.8919 1.8928 1.8931 0.9767 0.9753 0.9728 1.6939 1.8919 0.9767 0.9606 0.9606 1.8919 0.9614 0.9955 1.694 0.9728 0.9753 0.9956 0.9614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 2 3 3 1 1 1 6 6 9 5 6 6 8 1 4 4 12 2 2 14 15 15 17 11 3 3 20 1 1 1 1 1 2 3 4 5 5 5 6 7 7 7 8 11 11 11 13 13 13 16 16 16 18 19 19 19 3 4 8 4 8 13 19 11 9 20 20 7 8 10 10 7 12 18 18 14 15 15 17 18 18 16 20 21 21 103.1575 96.7494 93.5428 93.541 96.7598 159.374 159.3347 152.976 104.4191 106.8124 100.5592 156.6745 100.9738 135.9129 107.3088 152.972 107.3112 100.976 135.9584 129.7893 92.8118 107.5973 100.5754 106.8181 104.4214 156.6656 92.8073 129.8061 107.592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 4 13 5 4 13 5 1 15 20 1 15 20 8 16 19 8 16 19 2 1 1 2 1 1 -1 -1 -1 -2 -2 -2 190.2922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.3566 163.3726 166.9556 185.92 174.0813 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 3 4 8 2 4 8 2 3 2 3 1 1 1 1 1 1 9 20 6 6 9 9 5 5 6 10 4 12 2 2 14 14 15 17 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 6 6 7 7 11 11 13 13 13 13 16 16 2 2 2 3 3 3 4 4 8 8 13 13 19 19 11 11 6 6 19 19 19 19 7 7 8 8 18 18 16 16 16 16 18 18 13 13 13 19 19 19 11 11 7 7 14 15 20 21 12 18 7 7 3 21 3 21 8 10 1 1 16 16 17 18 17 18 11 11 7.4157 -87.8363 105.2081 7.4188 105.2001 -87.8376 60.7708 -42.9375 -42.9146 60.795 163.0041 47.2299 47.2284 162.9987 -159.0856 -13.2509 56.1371 -49.8456 41.8475 -89.66 -64.6005 163.8919 8.9978 138.4755 -13.2563 -159.0271 8.9694 138.5049 -64.5916 41.8633 163.9209 -89.6243 -49.8288 56.1746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00060 0.00063 0.00065 0.00131 0.00143 0.00150 0.00155 0.00273 0.00369 0.00657 0.00754 0.00814 0.00865 0.00920 0.01026 0.01028 0.01155 0.01282 0.01472 0.01562 0.01573 0.01672 0.01684 0.01840 0.01909 0.01924 0.02243 0.02913 0.03101 0.03130 0.03273 0.04741 0.05692 0.06530 0.06763 0.07358 0.07747 0.08196 0.08227 0.14148 0.17353 0.38197 0.41585 0.42317 0.45750 0.47330 0.47718 0.48168 0.48442 0.48707 0.48881 0.52943 0.54251 0.54324 0.54477 0.54485 Angle between quadratic step and forces= 66.09 degrees. 1 2 3 0.00088504 0.00000279 0.00000000 0.00000284 0.00000112 0.00000112 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.84831 1.84829 3.57531 3.57513 3.57690 3.57737 1.84563 1.84297 1.83839 3.20101 3.57520 1.84564 1.81534 1.81534 3.57514 1.81677 1.88131 3.20114 1.83839 1.84296 1.88135 1.81677 1.80044 1.68860 1.63263 1.63260 1.68878 2.78160 2.78092 2.66994 1.82246 1.86423 1.75509 2.73449 1.76233 2.37213 1.87289 2.66986 1.87293 1.76236 2.37292 2.26525 1.61987 1.87793 1.75537 1.86433 1.82250 2.73433 1.61979 2.26554 1.87784 3.32122 2.85111 2.85139 2.91392 3.24492 3.03829 0.12943 -1.53303 1.83623 0.12948 1.83609 -1.53306 1.06065 -0.74940 -0.74900 1.06107 2.84496 0.82432 0.82429 2.84486 -2.77657 -0.23127 0.97978 -0.86997 0.73038 -1.56486 -1.12749 2.86045 0.15704 2.41685 -0.23137 -2.77555 0.15654 2.41737 -1.12734 0.73065 2.86096 -1.56424 -0.86968 0.98043 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00006 -0.00101 -0.00084 0.00183 0.00137 0.00001 -0.00004 0.00000 -0.00080 -0.00011 0.00000 -0.00003 -0.00003 -0.00005 -0.00000 0.00012 -0.00093 0.00001 -0.00004 0.00009 -0.00001 0.00025 -0.00091 0.00053 0.00056 -0.00108 -0.00067 0.00001 0.00080 0.00014 0.00039 0.00017 -0.00072 0.00010 0.00317 0.00015 0.00087 0.00010 0.00007 0.00239 0.00055 -0.00067 -0.00014 -0.00011 0.00030 0.00010 -0.00057 -0.00059 0.00025 -0.00005 -0.00037 0.00074 0.00046 0.00057 -0.00011 0.00009 -0.00179 -0.00219 -0.00275 -0.00183 -0.00261 -0.00216 -0.00203 -0.00228 -0.00268 -0.00245 0.00157 0.00216 0.00218 0.00167 -0.00012 0.00317 0.00290 0.00251 0.00020 0.00015 -0.00012 -0.00016 -0.00419 -0.00028 0.00326 -0.00112 -0.00370 -0.00077 -0.00028 -0.00008 -0.00066 -0.00046 0.00222 0.00225 -0.00008 -0.00006 -0.00101 -0.00084 0.00183 0.00137 0.00001 -0.00004 0.00000 -0.00080 -0.00011 0.00000 -0.00003 -0.00003 -0.00005 -0.00000 0.00012 -0.00093 0.00001 -0.00004 0.00009 -0.00001 0.00025 -0.00091 0.00053 0.00056 -0.00108 -0.00067 0.00001 0.00080 0.00014 0.00040 0.00017 -0.00072 0.00010 0.00316 0.00014 0.00087 0.00010 0.00006 0.00239 0.00055 -0.00067 -0.00014 -0.00011 0.00030 0.00010 -0.00057 -0.00059 0.00026 -0.00005 -0.00037 0.00074 0.00046 0.00057 -0.00011 0.00009 -0.00179 -0.00219 -0.00275 -0.00183 -0.00261 -0.00216 -0.00203 -0.00228 -0.00268 -0.00245 0.00157 0.00216 0.00218 0.00167 -0.00012 0.00317 0.00290 0.00251 0.00020 0.00015 -0.00012 -0.00016 -0.00419 -0.00028 0.00326 -0.00111 -0.00370 -0.00077 -0.00028 -0.00008 -0.00066 -0.00046 0.00222 0.00225 1.84823 1.84823 3.57430 3.57430 3.57873 3.57874 1.84564 1.84293 1.83839 3.20021 3.57509 1.84564 1.81531 1.81531 3.57510 1.81676 1.88144 3.20021 1.83839 1.84293 1.88144 1.81676 1.80069 1.68769 1.63316 1.63316 1.68769 2.78093 2.78092 2.67073 1.82260 1.86462 1.75526 2.73377 1.76242 2.37529 1.87303 2.67073 1.87304 1.76243 2.37531 2.26580 1.61920 1.87779 1.75526 1.86462 1.82260 2.73376 1.61920 2.26580 1.87779 3.32085 2.85185 2.85185 2.91449 3.24480 3.03838 0.12764 -1.53522 1.83347 0.12765 1.83348 -1.53521 1.05862 -0.75168 -0.75168 1.05862 2.84653 0.82647 0.82647 2.84653 -2.77669 -0.22810 0.98268 -0.86746 0.73057 -1.56471 -1.12762 2.86029 0.15285 2.41658 -0.22810 -2.77666 0.15285 2.41660 -1.12761 0.73058 2.86030 -1.56470 -0.86745 0.98268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000008 0.003567 0.000884 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.968707e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.6451136071 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) -0.0192975131 0.000000 0.978083 0.000000 0.978075 1.532578 0.000000 1.891972 2.229613 2.182836 0.000000 3.442440 3.090065 3.063768 4.968180 0.000000 3.195812 2.972886 2.977606 4.942860 0.975256 0.000000 2.797315 2.912189 2.999476 4.679102 2.814084 1.891914 0.000000 1.891879 2.182782 2.229674 3.744228 3.029529 2.288386 0.976670 0.000000 3.238488 2.635279 3.037877 4.621066 0.972835 1.539493 3.064822 3.130082 0.000000 3.426645 3.717132 3.620131 5.246267 3.615952 2.667030 0.960639 1.560448 3.980082 0.000000 2.797421 2.999377 2.912320 0.976663 5.571715 5.677007 5.594289 4.679119 5.180904 6.188811 0.000000 3.426834 3.620445 3.717207 1.560464 6.403601 6.448622 6.188848 5.246295 5.962666 6.737615 0.960636 0.000000 2.829259 1.892814 2.987675 3.565451 2.856957 3.183770 3.945454 3.589896 1.963351 4.891687 3.971972 4.599594 0.000000 3.587665 2.614604 3.879775 4.147052 3.602697 3.903292 4.580699 4.277081 2.645245 5.519655 4.480198 4.971652 0.961391 0.000000 2.967291 2.181453 2.931564 3.254853 3.248220 3.728517 4.584786 4.116518 2.474023 5.506261 3.446642 4.140786 0.995548 1.579274 0.000000 3.442489 3.063456 3.090408 3.029435 4.148999 4.714227 5.571705 4.968201 3.657235 6.403377 2.814011 3.616283 2.659902 3.223575 1.693972 0.000000 3.238695 3.037689 2.635751 3.130127 3.657466 4.238599 5.181188 4.621354 3.380845 5.962605 3.064858 3.980321 2.919436 3.674975 2.102579 0.972832 0.000000 3.196001 2.977491 2.973272 2.288385 4.714323 5.129504 5.677111 4.942991 4.238445 6.448563 1.891884 2.667374 3.051845 3.582911 2.185555 0.975254 1.539513 0.000000 2.829340 2.987328 1.893062 3.590099 2.659906 3.051805 3.972200 3.565688 2.919241 4.599266 3.945730 4.891927 3.489856 4.437499 3.165123 2.857042 1.963536 3.183981 0.000000 2.967156 2.931007 2.181616 4.116506 1.693904 2.185423 3.446705 3.254905 2.102302 4.140305 4.584854 5.506388 3.164958 4.095022 3.074340 3.248226 2.474227 3.728616 0.995568 0.000000 3.588005 3.879591 2.615000 4.277619 3.223436 3.582871 4.480663 4.147564 3.674662 4.971506 4.581293 5.520117 4.437438 5.382068 4.095107 3.602727 2.645298 3.903560 0.961393 1.579239 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:0,1.4104,.0003;.0035,.8026,-.766;-.0035,.8027,.7666;-1.8712,1.6835,.059;2.0735,-1.3368,.0627;2.5647,-.4963,.003;2.7928,1.3751,-.1553;1.8712,1.6836,-.0587;1.5209,-1.3518,-.7377;3.3597,2.0377,.2478;-2.7929,1.375,.1554;-3.3598,2.0381,-.2468;-.0782,-.8164,-1.7432;-.2306,-.9618,-2.6813;-.888,-1.1274,-1.2549;-2.0735,-1.3367,-.0631;-1.5211,-1.3521,.7375;-2.5648,-.4964,-.0031;.0782,-.817,1.7431;.8881,-1.1277,1.2545;.2308,-.9632,2.681; 1.6149251 0.9108193 0.8002927 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= 2.24D-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 -535.322512721971 -535.322512722 1 5.336052578018e+02 -2.057536656234e+03 5.929830696162e+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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. 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= 3.13D+01 1.51D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.86D+00 2.03D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.35D-02 1.80D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.78D-05 1.01D-03. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.89D-08 2.57D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.92D-11 6.31D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.17D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.506 0.000 58.719 -0.481 -0.000 58.444 74.307 -0.000 68.536 0.249 -0.001 71.681 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1716.200S Mon Apr 24 09:39:01 2023 -19.13920 -19.13918 -19.13435 -19.13162 -19.13161 -19.11696 -19.11696 -1.03974 -1.02637 -1.02462 -1.02167 -1.01457 -1.00490 -0.99890 -0.55926 -0.55602 -0.55197 -0.54533 -0.53571 -0.52594 -0.52510 -0.45247 -0.41956 -0.41418 -0.40587 -0.40249 -0.38505 -0.36602 -0.34135 -0.33772 -0.33406 -0.32901 -0.32598 -0.31571 -0.31215 -0.00312 0.02854 0.03257 0.03569 0.08017 0.08727 0.09430 0.10767 0.11121 0.11926 0.14285 0.14366 0.15517 0.15687 0.17181 0.17270 0.18465 0.19239 0.19285 0.20813 0.20972 0.21392 0.21878 0.22751 0.23643 0.24063 0.24274 0.25044 0.25248 0.26491 0.26524 0.27056 0.27341 0.28972 0.31126 0.31733 0.37617 0.37845 0.39943 0.43968 0.48090 0.49052 0.50181 0.50295 0.51792 0.52703 0.54587 0.55416 0.55455 0.55786 0.58404 0.60227 0.60599 0.61432 0.62220 0.64088 0.90959 0.93611 0.94047 0.95926 0.96660 0.97663 0.98083 1.00241 1.00541 1.01488 1.02007 1.02084 1.02997 1.04387 1.05081 1.06889 1.07177 1.07197 1.09094 1.14229 1.16943 1.20776 1.23932 1.24527 1.24955 1.25410 1.28351 1.31349 1.31799 1.34251 1.34863 1.35661 1.37699 1.40754 1.42179 1.43423 1.43646 1.46791 1.48232 1.50406 1.53604 1.54607 1.55178 1.58461 1.58927 1.61690 1.65012 1.69343 1.70247 1.74344 1.75458 1.77506 1.78813 1.79738 1.83310 1.84367 2.00773 2.01769 2.02273 2.04889 2.14223 2.15045 2.22187 2.23502 2.27072 2.28939 2.31079 2.36271 2.37790 2.40366 2.44380 2.47016 2.47919 2.49353 2.62441 2.64913 2.64939 2.65295 2.68034 2.72514 2.75795 2.76558 2.80656 2.84202 3.05867 3.06330 3.08923 3.09561 3.11284 3.12099 3.12201 3.13242 3.13900 3.14927 3.16173 3.16447 3.19395 3.20524 3.28688 3.31577 3.31868 3.32845 3.33744 3.35713 3.39976 3.67610 3.67997 3.70264 3.72042 3.72489 3.74999 3.79644 3.89713 3.90263 3.90453 3.91717 3.91919 3.94060 3.95318 4.96110 4.96682 4.98941 4.99581 5.01747 5.05003 5.19752 5.32913 5.37311 5.40893 5.41457 5.42316 5.44992 5.46823 5.62110 5.64824 5.65088 5.65121 5.66702 5.67755 5.68668 49.84918 49.87073 49.88603 49.89787 49.91977 49.93820 49.98480 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 -0.643084 0.343701 0.343601 0.341673 -0.607829 0.350944 -0.649770 0.341701 0.314269 0.283929 -0.649835 0.283992 -0.743034 0.313157 0.374555 -0.607818 0.314233 0.350949 -0.743018 0.374550 0.313137 -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 0.044218 0.057384 -0.024141 -0.024171 -0.055322 0.057363 -0.055331 -0.00000 -2.72588720e-04 9.99548123e-01 6.01111329e-04 6.65063017e+01 3.20281768e-04 5.87192152e+01 -4.81399903e-01 -3.15664989e-04 5.84441807e+01 -4.0214 -2.8436 -0.0002 0.0003 0.0007 5.6573 64.1991 65.6270 71.3952 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 64.1986 65.6263 71.3952 92.3358 115.2401 140.8037 151.0829 158.4851 162.5713 174.6015 193.2459 210.8118 222.1233 237.3684 251.4127 279.4064 290.1986 301.5504 341.8668 375.6710 404.0949 469.9268 503.0471 537.9417 538.1268 553.1797 583.4790 658.8604 706.8057 732.1954 753.6470 827.7678 838.5255 876.4982 1037.7017 1046.3960 1623.9787 1634.3699 1648.7268 1657.9129 1697.6976 1709.6466 1727.8323 3201.1697 3236.3566 3531.0013 3559.7365 3593.8628 3613.4961 3628.2941 3633.4068 3689.2695 3695.3313 3884.7109 3884.7858 3897.1195 3898.4170 5.0686 5.1652 6.3155 6.6362 6.6287 2.9636 5.4103 1.1341 2.1506 2.1893 5.5520 5.8642 5.7348 4.7394 6.8806 5.2121 2.8481 1.4194 1.1601 1.0635 1.0745 1.0675 1.0452 1.0599 1.0445 1.0395 1.0529 1.0542 1.0597 1.0767 1.0562 1.0737 1.0608 1.0293 1.0524 1.0394 1.0755 1.0745 1.0732 1.0666 1.0734 1.0669 1.0726 1.0670 1.0676 1.0526 1.0612 1.0814 1.0519 1.0529 1.0517 1.0784 1.0771 1.0665 1.0665 1.0696 1.0703 0.0123 0.0131 0.0190 0.0333 0.0519 0.0346 0.0728 0.0168 0.0335 0.0393 0.1222 0.1536 0.1667 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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:-.3551,-1.345,.1448;-.155,-.8541,-.6772;-.2467,-.6667,.8411;1.378,-2.0579,.4054;-1.6635,1.8119,-.2705;-2.3469,1.1164,-.2885;-3.0316,-.6472,-.2728;-2.2265,-1.1574,-.0595;-1.0749,1.5924,-1.0133;-3.7726,-1.0961,.1421;2.3396,-1.9747,.5547;2.7443,-2.8007,.2778;.3972,.5623,-1.8048;.6415,.5491,-2.7345;1.2264,.7237,-1.278;2.3472,.7822,-.0091;1.7665,1.0309,.7307;2.6043,-.1387,.1829;.0226,1.0315,1.633;-.6489,1.4681,1.0416;-.1478,1.3252,2.5324; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=readoutput=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3551,-1.345,.1448;-.155,-.8541,-.6772;-.2467,-.6667,.8411;1.378,-2.0579,.4054;-1.6635,1.8119,-.2705;-2.3469,1.1164,-.2885;-3.0316,-.6472,-.2728;-2.2265,-1.1574,-.0595;-1.0749,1.5924,-1.0133;-3.7727,-1.0961,.1421;2.3396,-1.9747,.5547;2.7443,-2.8007,.2778;.3972,.5623,-1.8048;.6415,.5491,-2.7345;1.2264,.7237,-1.278;2.3472,.7822,-.0091;1.7665,1.0309,.7307;2.6043,-.1387,.1829;.0226,1.0315,1.633;-.6489,1.4681,1.0416;-.1478,1.3252,2.5324; 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/ CONF9 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 35 395.6451136071 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) -0.0192975131 0.000000 0.978083 0.000000 0.978075 1.532578 0.000000 1.891972 2.229613 2.182836 0.000000 3.442440 3.090065 3.063768 4.968180 0.000000 3.195812 2.972886 2.977606 4.942860 0.975256 0.000000 2.797315 2.912189 2.999476 4.679102 2.814084 1.891914 0.000000 1.891879 2.182782 2.229674 3.744228 3.029529 2.288386 0.976670 0.000000 3.238488 2.635279 3.037877 4.621066 0.972835 1.539493 3.064822 3.130082 0.000000 3.426645 3.717132 3.620131 5.246267 3.615952 2.667030 0.960639 1.560448 3.980082 0.000000 2.797421 2.999377 2.912320 0.976663 5.571715 5.677007 5.594289 4.679119 5.180904 6.188811 0.000000 3.426834 3.620445 3.717207 1.560464 6.403601 6.448622 6.188848 5.246295 5.962666 6.737615 0.960636 0.000000 2.829259 1.892814 2.987675 3.565451 2.856957 3.183770 3.945454 3.589896 1.963351 4.891687 3.971972 4.599594 0.000000 3.587665 2.614604 3.879775 4.147052 3.602697 3.903292 4.580699 4.277081 2.645245 5.519655 4.480198 4.971652 0.961391 0.000000 2.967291 2.181453 2.931564 3.254853 3.248220 3.728517 4.584786 4.116518 2.474023 5.506261 3.446642 4.140786 0.995548 1.579274 0.000000 3.442489 3.063456 3.090408 3.029435 4.148999 4.714227 5.571705 4.968201 3.657235 6.403377 2.814011 3.616283 2.659902 3.223575 1.693972 0.000000 3.238695 3.037689 2.635751 3.130127 3.657466 4.238599 5.181188 4.621354 3.380845 5.962605 3.064858 3.980321 2.919436 3.674975 2.102579 0.972832 0.000000 3.196001 2.977491 2.973272 2.288385 4.714323 5.129504 5.677111 4.942991 4.238445 6.448563 1.891884 2.667374 3.051845 3.582911 2.185555 0.975254 1.539513 0.000000 2.829340 2.987328 1.893062 3.590099 2.659906 3.051805 3.972200 3.565688 2.919241 4.599266 3.945730 4.891927 3.489856 4.437499 3.165123 2.857042 1.963536 3.183981 0.000000 2.967156 2.931007 2.181616 4.116506 1.693904 2.185423 3.446705 3.254905 2.102302 4.140305 4.584854 5.506388 3.164958 4.095022 3.074340 3.248226 2.474227 3.728616 0.995568 0.000000 3.588005 3.879591 2.615000 4.277619 3.223436 3.582871 4.480663 4.147564 3.674662 4.971506 4.581293 5.520117 4.437438 5.382068 4.095107 3.602727 2.645298 3.903560 0.961393 1.579239 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:0,1.4104,.0003;.0035,.8026,-.766;-.0035,.8027,.7666;-1.8712,1.6835,.059;2.0735,-1.3368,.0627;2.5647,-.4963,.003;2.7928,1.3751,-.1553;1.8712,1.6836,-.0587;1.5209,-1.3518,-.7377;3.3597,2.0377,.2478;-2.7929,1.375,.1554;-3.3598,2.0381,-.2468;-.0782,-.8164,-1.7432;-.2306,-.9618,-2.6813;-.888,-1.1274,-1.2549;-2.0735,-1.3367,-.0631;-1.5211,-1.3521,.7375;-2.5648,-.4964,-.0031;.0782,-.817,1.7431;.8881,-1.1277,1.2545;.2308,-.9632,2.681; 1.6149251 0.9108193 0.8002927 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= 2.24D-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 -535.322512721962 -535.322512722 1 5.336052613840e+02 -2.057536656898e+03 5.929830666980e+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. PT26.600S Mon Apr 24 09:39:05 2023 -19.13920 -19.13918 -19.13435 -19.13162 -19.13161 -19.11696 -19.11696 -1.03974 -1.02637 -1.02462 -1.02167 -1.01457 -1.00490 -0.99890 -0.55926 -0.55602 -0.55197 -0.54533 -0.53571 -0.52594 -0.52510 -0.45247 -0.41956 -0.41418 -0.40587 -0.40249 -0.38505 -0.36602 -0.34135 -0.33772 -0.33406 -0.32901 -0.32598 -0.31571 -0.31215 -0.00312 0.02854 0.03257 0.03569 0.08017 0.08727 0.09430 0.10767 0.11121 0.11926 0.14285 0.14366 0.15517 0.15687 0.17181 0.17270 0.18465 0.19239 0.19285 0.20813 0.20972 0.21392 0.21878 0.22751 0.23643 0.24063 0.24274 0.25044 0.25248 0.26491 0.26524 0.27056 0.27341 0.28972 0.31126 0.31733 0.37617 0.37845 0.39943 0.43968 0.48090 0.49052 0.50181 0.50295 0.51792 0.52703 0.54587 0.55416 0.55455 0.55786 0.58404 0.60227 0.60599 0.61432 0.62220 0.64088 0.90959 0.93611 0.94047 0.95926 0.96660 0.97663 0.98083 1.00241 1.00541 1.01488 1.02007 1.02084 1.02997 1.04387 1.05081 1.06889 1.07177 1.07197 1.09094 1.14229 1.16943 1.20776 1.23932 1.24527 1.24955 1.25410 1.28351 1.31349 1.31799 1.34251 1.34863 1.35661 1.37699 1.40754 1.42179 1.43423 1.43646 1.46791 1.48232 1.50406 1.53604 1.54607 1.55178 1.58461 1.58927 1.61690 1.65012 1.69343 1.70247 1.74344 1.75458 1.77506 1.78813 1.79738 1.83310 1.84367 2.00773 2.01769 2.02273 2.04889 2.14223 2.15045 2.22187 2.23502 2.27072 2.28939 2.31079 2.36271 2.37790 2.40366 2.44380 2.47016 2.47919 2.49353 2.62441 2.64913 2.64939 2.65295 2.68034 2.72514 2.75795 2.76558 2.80656 2.84202 3.05867 3.06330 3.08923 3.09561 3.11284 3.12099 3.12201 3.13242 3.13900 3.14927 3.16173 3.16447 3.19395 3.20524 3.28688 3.31577 3.31868 3.32845 3.33744 3.35713 3.39976 3.67610 3.67997 3.70264 3.72042 3.72489 3.74999 3.79644 3.89713 3.90263 3.90453 3.91717 3.91919 3.94060 3.95318 4.96110 4.96682 4.98941 4.99581 5.01747 5.05003 5.19752 5.32913 5.37311 5.40893 5.41457 5.42316 5.44992 5.46823 5.62110 5.64824 5.65088 5.65121 5.66702 5.67755 5.68667 49.84918 49.87073 49.88603 49.89787 49.91977 49.93820 49.98480 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 -0.643084 0.343701 0.343601 0.341673 -0.607829 0.350944 -0.649770 0.341701 0.314269 0.283929 -0.649835 0.283991 -0.743034 0.313157 0.374555 -0.607818 0.314233 0.350949 -0.743018 0.374550 0.313137 -0.00000 -0.0007 2.5406 0.0015 2.5406 -49.5265 -47.2900 -36.0994 -0.0034 6.7808 -0.0006 -5.2212 -2.9847 8.2059 -0.0034 6.7808 -0.0006 -0.0083 27.3268 -0.0112 -0.0172 47.7025 0.0255 0.0045 -15.9808 0.0197 11.7758 -949.6195 -473.9421 -176.1311 -0.0470 65.2290 -0.0479 -0.0023 20.9032 -0.0329 -204.4271 -233.2777 -120.4218 0.0357 21.8176 0.0047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3225127 RMSD=1.787e-09 Dipole=-0.2533161,-0.9613051,0.1040164 Quadrupole=-3.1099724,-1.8860234,4.9959958,-0.3555135,-5.4663898,2.2179693 PG=C01 [X(H14O7)] 0 -0.3550573047 -1.3449754222 0.1448216685 0 -0.1550118919 -0.8541000455 -0.6771693681 0 -0.2466950188 -0.6667261975 0.8411456813 0 1.3779675823 -2.0579081281 0.4054172481 0 -1.6634946832 1.8119065515 -0.2704902138 0 -2.3468753355 1.1163543788 -0.2884584068 0 -3.0315673611 -0.6472475475 -0.2728384879 0 -2.2264920693 -1.1573621622 -0.0594795398 0 -1.0748756889 1.5924409928 -1.013302164 0 -3.7726496221 -1.0960711951 0.1421085269 0 2.3395589594 -1.9747256821 0.5547295119 0 2.7443404111 -2.8007345551 0.2778141758 0 0.3972333542 0.5623096577 -1.8048006156 0 0.6415284215 0.5490743221 -2.7345414503 0 1.2264226741 0.7236775964 -1.2779975184 0 2.3471907574 0.7822018522 -0.0091414661 0 1.7664929501 1.0309347951 0.7306723142 0 2.604324442 -0.1387284138 0.1829245954 0 0.0225721873 1.031545903 1.6330103571 0 -0.6488723365 1.4681063652 1.0416275304 0 -0.1478217318 1.3252477538 2.5324442307 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:-.3551,-1.345,.1448;-.155,-.8541,-.6772;-.2467,-.6667,.8411;1.378,-2.0579,.4054;-1.6635,1.8119,-.2705;-2.3469,1.1164,-.2885;-3.0316,-.6472,-.2728;-2.2265,-1.1574,-.0595;-1.0749,1.5924,-1.0133;-3.7727,-1.0961,.1421;2.3396,-1.9747,.5547;2.7443,-2.8007,.2778;.3972,.5623,-1.8048;.6415,.5491,-2.7345;1.2264,.7237,-1.278;2.3472,.7822,-.0091;1.7665,1.0309,.7307;2.6043,-.1387,.1829;.0226,1.0315,1.633;-.6489,1.4681,1.0416;-.1478,1.3252,2.5324; 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/ CONF9 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 35 395.6451136071 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) -0.0192975131 0.000000 0.978083 0.000000 0.978075 1.532578 0.000000 1.891972 2.229613 2.182836 0.000000 3.442440 3.090065 3.063768 4.968180 0.000000 3.195812 2.972886 2.977606 4.942860 0.975256 0.000000 2.797315 2.912189 2.999476 4.679102 2.814084 1.891914 0.000000 1.891879 2.182782 2.229674 3.744228 3.029529 2.288386 0.976670 0.000000 3.238488 2.635279 3.037877 4.621066 0.972835 1.539493 3.064822 3.130082 0.000000 3.426645 3.717132 3.620131 5.246267 3.615952 2.667030 0.960639 1.560448 3.980082 0.000000 2.797421 2.999377 2.912320 0.976663 5.571715 5.677007 5.594289 4.679119 5.180904 6.188811 0.000000 3.426834 3.620445 3.717207 1.560464 6.403601 6.448622 6.188848 5.246295 5.962666 6.737615 0.960636 0.000000 2.829259 1.892814 2.987675 3.565451 2.856957 3.183770 3.945454 3.589896 1.963351 4.891687 3.971972 4.599594 0.000000 3.587665 2.614604 3.879775 4.147052 3.602697 3.903292 4.580699 4.277081 2.645245 5.519655 4.480198 4.971652 0.961391 0.000000 2.967291 2.181453 2.931564 3.254853 3.248220 3.728517 4.584786 4.116518 2.474023 5.506261 3.446642 4.140786 0.995548 1.579274 0.000000 3.442489 3.063456 3.090408 3.029435 4.148999 4.714227 5.571705 4.968201 3.657235 6.403377 2.814011 3.616283 2.659902 3.223575 1.693972 0.000000 3.238695 3.037689 2.635751 3.130127 3.657466 4.238599 5.181188 4.621354 3.380845 5.962605 3.064858 3.980321 2.919436 3.674975 2.102579 0.972832 0.000000 3.196001 2.977491 2.973272 2.288385 4.714323 5.129504 5.677111 4.942991 4.238445 6.448563 1.891884 2.667374 3.051845 3.582911 2.185555 0.975254 1.539513 0.000000 2.829340 2.987328 1.893062 3.590099 2.659906 3.051805 3.972200 3.565688 2.919241 4.599266 3.945730 4.891927 3.489856 4.437499 3.165123 2.857042 1.963536 3.183981 0.000000 2.967156 2.931007 2.181616 4.116506 1.693904 2.185423 3.446705 3.254905 2.102302 4.140305 4.584854 5.506388 3.164958 4.095022 3.074340 3.248226 2.474227 3.728616 0.995568 0.000000 3.588005 3.879591 2.615000 4.277619 3.223436 3.582871 4.480663 4.147564 3.674662 4.971506 4.581293 5.520117 4.437438 5.382068 4.095107 3.602727 2.645298 3.903560 0.961393 1.579239 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:0,1.4104,.0003;.0035,.8026,-.766;-.0035,.8027,.7666;-1.8712,1.6835,.059;2.0735,-1.3368,.0627;2.5647,-.4963,.003;2.7928,1.3751,-.1553;1.8712,1.6836,-.0587;1.5209,-1.3518,-.7377;3.3597,2.0377,.2478;-2.7929,1.375,.1554;-3.3598,2.0381,-.2468;-.0782,-.8164,-1.7432;-.2306,-.9618,-2.6813;-.888,-1.1274,-1.2549;-2.0735,-1.3367,-.0631;-1.5211,-1.3521,.7375;-2.5648,-.4964,-.0031;.0782,-.817,1.7431;.8881,-1.1277,1.2545;.2308,-.9632,2.681; 1.6149251 0.9108193 0.8002927 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= 2.24D-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 -535.322512721962 -535.322512722 1 5.336052613840e+02 -2.057536656898e+03 5.929830666980e+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 7.5795 163.58 0.0607 0.000 35 36 0.69191 -535.043972111 2 Singlet-A 7.6454 162.17 0.0298 0.000 34 36 0.68464 3 Singlet-A 7.8633 157.67 0.1167 0.000 32 37 -0.15752 32 38 0.13230 33 36 0.64212 33 39 -0.13147 4 Singlet-A 7.9220 156.51 0.0167 0.000 32 36 0.62903 32 39 -0.12980 33 37 -0.18055 33 38 0.13723 34 39 -0.11645 5 Singlet-A 7.9966 155.05 0.0071 0.000 29 36 0.11560 30 37 -0.10777 30 38 -0.11515 31 36 0.65582 33 36 -0.10270 6 Singlet-A 8.1087 152.90 0.1002 0.000 29 37 -0.11802 30 36 0.64597 30 39 0.12014 31 38 -0.12598 7 Singlet-A 8.2068 151.07 0.0395 0.000 29 36 0.64379 30 37 -0.11499 30 38 -0.10702 31 36 -0.13224 31 39 0.10378 32 37 0.10203 8 Singlet-A 8.4765 146.27 0.0080 0.000 30 36 -0.12398 33 38 -0.10494 35 37 0.59992 35 38 0.25617 9 Singlet-A 8.5341 145.28 0.0023 0.000 29 36 -0.11016 31 36 0.13586 32 37 0.17376 32 38 -0.14737 33 36 0.22386 33 39 0.20858 34 37 0.44051 34 38 -0.15798 35 39 0.29244 10 Singlet-A 8.5378 145.22 0.0035 0.000 32 36 -0.24565 32 39 -0.15927 33 37 -0.22682 33 38 0.11937 34 39 -0.26683 35 38 0.49498 11 Singlet-A 8.6235 143.77 0.0315 0.000 32 37 -0.13624 34 37 0.43129 34 38 0.49880 35 39 -0.16601 12 Singlet-A 8.7094 142.36 0.0006 0.000 28 36 -0.17873 32 36 0.15731 32 39 0.25958 33 37 0.33619 33 38 -0.22951 35 37 -0.29475 35 38 0.32193 13 Singlet-A 8.7530 141.65 0.0058 0.000 32 37 -0.28260 32 38 0.20557 33 36 -0.10956 33 39 -0.30319 35 39 0.48503 14 Singlet-A 8.8543 140.03 0.0092 0.000 30 38 0.10102 32 37 0.18391 32 38 -0.12496 33 39 0.13485 34 37 -0.27866 34 38 0.44245 35 39 0.32067 15 Singlet-A 8.8898 139.47 0.0007 0.000 31 37 0.10122 32 39 -0.10958 33 37 -0.14018 34 39 0.59777 35 37 -0.11772 35 38 0.19870 16 Singlet-A 8.9296 138.85 0.0061 0.000 29 37 0.23871 29 38 0.20590 30 36 0.21717 30 39 -0.23513 31 37 0.35966 31 38 0.32103 34 39 -0.18638 17 Singlet-A 8.9537 138.47 0.0039 0.000 29 36 0.21523 29 39 -0.15863 30 37 0.42435 30 38 0.36449 31 36 0.12712 31 39 -0.20603 35 39 -0.16387 18 Singlet-A 8.9690 138.24 0.0093 0.000 28 36 0.63641 31 37 0.15421 33 37 0.12519 35 38 0.14751 19 Singlet-A 9.0237 137.40 0.0000 0.000 29 37 0.14695 31 37 -0.14794 32 39 -0.12083 33 37 0.43067 33 38 0.48346 20 Singlet-A 9.1102 136.09 0.0018 0.000 31 39 0.14949 32 37 0.49848 32 38 0.32128 33 39 -0.32039 PT1549.600S Mon Apr 24 09:42:19 2023 -19.13920 -19.13918 -19.13435 -19.13162 -19.13161 -19.11696 -19.11696 -1.03974 -1.02637 -1.02462 -1.02167 -1.01457 -1.00490 -0.99890 -0.55926 -0.55602 -0.55197 -0.54533 -0.53571 -0.52594 -0.52510 -0.45247 -0.41956 -0.41418 -0.40587 -0.40249 -0.38505 -0.36602 -0.34135 -0.33772 -0.33406 -0.32901 -0.32598 -0.31571 -0.31215 -0.00312 0.02854 0.03257 0.03569 0.08017 0.08727 0.09430 0.10767 0.11121 0.11926 0.14285 0.14366 0.15517 0.15687 0.17181 0.17270 0.18465 0.19239 0.19285 0.20813 0.20972 0.21392 0.21878 0.22751 0.23643 0.24063 0.24274 0.25044 0.25248 0.26491 0.26524 0.27056 0.27341 0.28972 0.31126 0.31733 0.37617 0.37845 0.39943 0.43968 0.48090 0.49052 0.50181 0.50295 0.51792 0.52703 0.54587 0.55416 0.55455 0.55786 0.58404 0.60227 0.60599 0.61432 0.62220 0.64088 0.90959 0.93611 0.94047 0.95926 0.96660 0.97663 0.98083 1.00241 1.00541 1.01488 1.02007 1.02084 1.02997 1.04387 1.05081 1.06889 1.07177 1.07197 1.09094 1.14229 1.16943 1.20776 1.23932 1.24527 1.24955 1.25410 1.28351 1.31349 1.31799 1.34251 1.34863 1.35661 1.37699 1.40754 1.42179 1.43423 1.43646 1.46791 1.48232 1.50406 1.53604 1.54607 1.55178 1.58461 1.58927 1.61690 1.65012 1.69343 1.70247 1.74344 1.75458 1.77506 1.78813 1.79738 1.83310 1.84367 2.00773 2.01769 2.02273 2.04889 2.14223 2.15045 2.22187 2.23502 2.27072 2.28939 2.31079 2.36271 2.37790 2.40366 2.44380 2.47016 2.47919 2.49353 2.62441 2.64913 2.64939 2.65295 2.68034 2.72514 2.75795 2.76558 2.80656 2.84202 3.05867 3.06330 3.08923 3.09561 3.11284 3.12099 3.12201 3.13242 3.13900 3.14927 3.16173 3.16447 3.19395 3.20524 3.28688 3.31577 3.31868 3.32845 3.33744 3.35713 3.39976 3.67610 3.67997 3.70264 3.72042 3.72489 3.74999 3.79644 3.89713 3.90263 3.90453 3.91717 3.91919 3.94060 3.95318 4.96110 4.96682 4.98941 4.99581 5.01747 5.05003 5.19752 5.32913 5.37311 5.40893 5.41457 5.42316 5.44992 5.46823 5.62110 5.64824 5.65088 5.65121 5.66702 5.67755 5.68667 49.84918 49.87073 49.88603 49.89787 49.91977 49.93820 49.98480 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 -0.643084 0.343701 0.343601 0.341673 -0.607829 0.350944 -0.649770 0.341701 0.314269 0.283929 -0.649835 0.283991 -0.743034 0.313157 0.374555 -0.607818 0.314233 0.350949 -0.743018 0.374550 0.313137 -0.00000 -0.0007 2.5406 0.0015 2.5406 -49.5265 -47.2900 -36.0994 -0.0034 6.7808 -0.0006 -5.2212 -2.9847 8.2059 -0.0034 6.7808 -0.0006 -0.0083 27.3268 -0.0112 -0.0172 47.7025 0.0255 0.0045 -15.9808 0.0197 11.7758 -949.6195 -473.9421 -176.1311 -0.0470 65.2290 -0.0479 -0.0023 20.9032 -0.0329 -204.4271 -233.2777 -120.4218 0.0357 21.8176 0.0047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF9gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3225127 RMSD=1.787e-09 PG=C01 [X(H14O7)] 0 -0.3550573047 -1.3449754222 0.1448216685 0 -0.1550118919 -0.8541000455 -0.6771693681 0 -0.2466950188 -0.6667261975 0.8411456813 0 1.3779675823 -2.0579081281 0.4054172481 0 -1.6634946832 1.8119065515 -0.2704902138 0 -2.3468753355 1.1163543788 -0.2884584068 0 -3.0315673611 -0.6472475475 -0.2728384879 0 -2.2264920693 -1.1573621622 -0.0594795398 0 -1.0748756889 1.5924409928 -1.013302164 0 -3.7726496221 -1.0960711951 0.1421085269 0 2.3395589594 -1.9747256821 0.5547295119 0 2.7443404111 -2.8007345551 0.2778141758 0 0.3972333542 0.5623096577 -1.8048006156 0 0.6415284215 0.5490743221 -2.7345414503 0 1.2264226741 0.7236775964 -1.2779975184 0 2.3471907574 0.7822018522 -0.0091414661 0 1.7664929501 1.0309347951 0.7306723142 0 2.604324442 -0.1387284138 0.1829245954 0 0.0225721873 1.031545903 1.6330103571 0 -0.6488723365 1.4681063652 1.0416275304 0 -0.1478217318 1.3252477538 2.5324442307 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:-.3551,-1.345,.1448;-.155,-.8541,-.6772;-.2467,-.6667,.8411;1.378,-2.0579,.4054;-1.6635,1.8119,-.2705;-2.3469,1.1164,-.2885;-3.0316,-.6472,-.2728;-2.2265,-1.1574,-.0595;-1.0749,1.5924,-1.0133;-3.7727,-1.0961,.1421;2.3396,-1.9747,.5547;2.7443,-2.8007,.2778;.3972,.5623,-1.8048;.6415,.5491,-2.7345;1.2264,.7237,-1.278;2.3472,.7822,-.0091;1.7665,1.0309,.7307;2.6043,-.1387,.1829;.0226,1.0315,1.633;-.6489,1.4681,1.0416;-.1478,1.3252,2.5324; 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/ CONF9 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 35 395.6451136071 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) -0.0192975131 0.000000 0.978083 0.000000 0.978075 1.532578 0.000000 1.891972 2.229613 2.182836 0.000000 3.442440 3.090065 3.063768 4.968180 0.000000 3.195812 2.972886 2.977606 4.942860 0.975256 0.000000 2.797315 2.912189 2.999476 4.679102 2.814084 1.891914 0.000000 1.891879 2.182782 2.229674 3.744228 3.029529 2.288386 0.976670 0.000000 3.238488 2.635279 3.037877 4.621066 0.972835 1.539493 3.064822 3.130082 0.000000 3.426645 3.717132 3.620131 5.246267 3.615952 2.667030 0.960639 1.560448 3.980082 0.000000 2.797421 2.999377 2.912320 0.976663 5.571715 5.677007 5.594289 4.679119 5.180904 6.188811 0.000000 3.426834 3.620445 3.717207 1.560464 6.403601 6.448622 6.188848 5.246295 5.962666 6.737615 0.960636 0.000000 2.829259 1.892814 2.987675 3.565451 2.856957 3.183770 3.945454 3.589896 1.963351 4.891687 3.971972 4.599594 0.000000 3.587665 2.614604 3.879775 4.147052 3.602697 3.903292 4.580699 4.277081 2.645245 5.519655 4.480198 4.971652 0.961391 0.000000 2.967291 2.181453 2.931564 3.254853 3.248220 3.728517 4.584786 4.116518 2.474023 5.506261 3.446642 4.140786 0.995548 1.579274 0.000000 3.442489 3.063456 3.090408 3.029435 4.148999 4.714227 5.571705 4.968201 3.657235 6.403377 2.814011 3.616283 2.659902 3.223575 1.693972 0.000000 3.238695 3.037689 2.635751 3.130127 3.657466 4.238599 5.181188 4.621354 3.380845 5.962605 3.064858 3.980321 2.919436 3.674975 2.102579 0.972832 0.000000 3.196001 2.977491 2.973272 2.288385 4.714323 5.129504 5.677111 4.942991 4.238445 6.448563 1.891884 2.667374 3.051845 3.582911 2.185555 0.975254 1.539513 0.000000 2.829340 2.987328 1.893062 3.590099 2.659906 3.051805 3.972200 3.565688 2.919241 4.599266 3.945730 4.891927 3.489856 4.437499 3.165123 2.857042 1.963536 3.183981 0.000000 2.967156 2.931007 2.181616 4.116506 1.693904 2.185423 3.446705 3.254905 2.102302 4.140305 4.584854 5.506388 3.164958 4.095022 3.074340 3.248226 2.474227 3.728616 0.995568 0.000000 3.588005 3.879591 2.615000 4.277619 3.223436 3.582871 4.480663 4.147564 3.674662 4.971506 4.581293 5.520117 4.437438 5.382068 4.095107 3.602727 2.645298 3.903560 0.961393 1.579239 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:0,1.4104,.0003;.0035,.8026,-.766;-.0035,.8027,.7666;-1.8712,1.6835,.059;2.0735,-1.3368,.0627;2.5647,-.4963,.003;2.7928,1.3751,-.1553;1.8712,1.6836,-.0587;1.5209,-1.3518,-.7377;3.3597,2.0377,.2478;-2.7929,1.375,.1554;-3.3598,2.0381,-.2468;-.0782,-.8164,-1.7432;-.2306,-.9618,-2.6813;-.888,-1.1274,-1.2549;-2.0735,-1.3367,-.0631;-1.5211,-1.3521,.7375;-2.5648,-.4964,-.0031;.0782,-.817,1.7431;.8881,-1.1277,1.2545;.2308,-.9632,2.681; 1.6149251 0.9108193 0.8002927 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.50D-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 -535.328170956058 -535.344782068012 -0.016611111954 -535.344903653223 -0.000121585211 -535.344976713622 -0.000073060399 -535.344990753489 -0.000014039867 -535.344991051759 -0.000000298271 -535.344991090899 -0.000000039139 -535.344991097123 -0.000000006224 -535.344991097172 -0.000000000049 -535.344991097223 -0.000000000051 -535.344991097 10 5.335432355934e+02 -2.057627003467e+03 5.931129606828e+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. PT537.500S Mon Apr 24 09:43:26 2023 -19.13725 -19.13723 -19.13222 -19.13038 -19.13037 -19.11681 -19.11680 -1.03675 -1.02363 -1.02174 -1.01901 -1.01162 -1.00309 -0.99684 -0.55635 -0.55286 -0.54917 -0.54253 -0.53263 -0.52426 -0.52339 -0.45154 -0.41909 -0.41301 -0.40518 -0.40181 -0.38525 -0.36627 -0.34002 -0.33640 -0.33249 -0.32849 -0.32523 -0.31578 -0.31236 -0.00300 0.02785 0.03166 0.03499 0.07974 0.08576 0.09409 0.10787 0.11152 0.11887 0.14192 0.14270 0.15503 0.15590 0.17032 0.17306 0.18051 0.18985 0.19003 0.20337 0.20647 0.21283 0.21302 0.22604 0.23274 0.23810 0.24016 0.24944 0.24948 0.25956 0.26390 0.26738 0.26946 0.28566 0.30306 0.31255 0.35925 0.36176 0.38884 0.42709 0.46077 0.46442 0.47512 0.48793 0.49085 0.49649 0.51268 0.51485 0.52897 0.52964 0.53256 0.53800 0.55275 0.57713 0.57770 0.58050 0.59262 0.60620 0.62062 0.65511 0.67277 0.67925 0.70887 0.71845 0.71964 0.74087 0.75568 0.76618 0.77075 0.78596 0.78909 0.79394 0.82337 0.83167 0.84607 0.85090 0.86470 0.86836 0.86972 0.89162 0.90464 0.90895 0.92151 0.93249 0.93938 0.94832 0.95139 0.97329 0.99583 0.99937 1.00175 1.01005 1.02647 1.03142 1.03613 1.04349 1.06817 1.07042 1.07596 1.09642 1.10840 1.12270 1.13300 1.13680 1.13888 1.16324 1.17520 1.18282 1.18707 1.19641 1.20878 1.21605 1.25156 1.25507 1.26529 1.28403 1.28460 1.30504 1.30821 1.32175 1.33721 1.35950 1.38269 1.38766 1.40567 1.41499 1.42955 1.43808 1.45598 1.46192 1.47872 1.49810 1.52024 1.52972 1.55125 1.57208 1.57461 1.59014 1.59491 1.64873 1.65832 1.72984 1.74980 1.75756 1.78713 1.78820 1.85112 1.85755 1.93295 1.97635 1.97844 2.00114 2.02866 2.06183 2.08338 2.09245 2.11223 2.15820 2.24123 2.25528 2.31754 2.65647 2.68438 2.68921 2.69442 2.71845 2.75857 2.79136 2.81452 2.83150 2.85238 2.86641 2.90967 2.92915 3.02201 3.06674 3.12714 3.14659 3.15218 3.18270 3.20134 3.22481 3.26179 3.26437 3.30301 3.30307 3.31713 3.32337 3.33824 3.34933 3.37130 3.37713 3.40328 3.40389 3.42400 3.42634 3.44237 3.44452 3.45611 3.46646 3.47048 3.47849 3.49146 3.51428 3.52965 3.54271 3.55295 3.56946 3.57897 3.72311 3.80502 3.82128 3.83142 3.86137 3.86764 3.88285 3.98454 4.00559 4.01360 4.04284 4.04294 4.10865 4.11583 4.13210 4.14358 4.17851 4.19178 4.19876 4.20492 4.25769 4.29094 4.29574 4.32295 4.36207 4.38612 4.39375 4.40735 4.40906 4.63056 4.63605 4.63894 4.65468 4.67235 4.68350 4.78821 4.79129 4.81004 4.85461 4.85662 4.87607 4.89593 4.90702 5.01569 5.04725 5.04998 5.05950 5.06806 5.09486 5.10567 5.15860 5.16137 5.16303 5.16479 5.22020 5.22552 5.23314 5.24252 5.25764 5.26289 5.27571 5.29774 5.30008 5.31051 5.32919 5.34093 5.35249 5.36243 5.37702 5.38183 5.40003 5.41918 5.42005 5.45302 5.46519 5.47019 5.48037 5.48360 5.48512 5.51549 5.51972 5.56345 5.60063 5.60236 5.61194 5.61725 5.63162 5.64019 5.68415 5.73451 5.75515 5.76330 5.77947 5.78971 5.79622 5.80066 5.81901 5.84839 5.85816 6.91777 6.92821 6.94110 6.96881 6.99302 7.01314 7.01340 7.02278 7.04163 7.04497 7.07942 7.08100 7.09424 7.14593 14.33445 14.33451 14.33867 14.34903 14.37585 14.37881 14.38796 14.39865 14.41151 14.41521 14.42097 14.42268 14.42334 14.43077 14.44606 14.45267 14.46377 14.46661 14.47412 14.50487 14.51622 14.65412 14.66830 14.66972 14.67986 14.70232 14.70639 14.79344 15.03623 15.04841 15.07271 15.07441 15.07838 15.09181 15.09287 49.97728 49.99324 50.01818 50.02045 50.04557 50.05621 50.07692 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 -0.622325 0.318964 0.318766 0.367847 -0.615432 0.339186 -0.624354 0.367871 0.292199 0.239263 -0.624366 0.239300 -0.691190 0.260329 0.424383 -0.615279 0.292124 0.339129 -0.691203 0.424448 0.260339 -0.00000 -0.0007 2.3303 0.0014 2.3303 -48.6407 -46.9339 -36.1762 -0.0031 6.3480 -0.0006 -4.7238 -3.0170 7.7407 -0.0031 6.3480 -0.0006 -0.0076 25.4385 -0.0110 -0.0163 45.4079 0.0241 0.0045 -15.5323 0.0188 10.9048 -936.8488 -471.7320 -177.5186 -0.0452 62.3915 -0.0471 -0.0017 19.5472 -0.0326 -203.4965 -232.1081 -120.7964 0.0347 21.7215 0.0055 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3449911 RMSD=1.470e-09 Dipole=-0.2323374,-0.8817294,0.0953922 Quadrupole=-2.8082354,-1.910881,4.7191164,-0.4023656,-5.1049288,2.0954435 PG=C01 [X(H14O7)] 0 -0.3550573047 -1.3449754222 0.1448216685 0 -0.1550118919 -0.8541000455 -0.6771693681 0 -0.2466950188 -0.6667261975 0.8411456813 0 1.3779675823 -2.0579081281 0.4054172481 0 -1.6634946832 1.8119065515 -0.2704902138 0 -2.3468753355 1.1163543788 -0.2884584068 0 -3.0315673611 -0.6472475475 -0.2728384879 0 -2.2264920693 -1.1573621622 -0.0594795398 0 -1.0748756889 1.5924409928 -1.013302164 0 -3.7726496221 -1.0960711951 0.1421085269 0 2.3395589594 -1.9747256821 0.5547295119 0 2.7443404111 -2.8007345551 0.2778141758 0 0.3972333542 0.5623096577 -1.8048006156 0 0.6415284215 0.5490743221 -2.7345414503 0 1.2264226741 0.7236775964 -1.2779975184 0 2.3471907574 0.7822018522 -0.0091414661 0 1.7664929501 1.0309347951 0.7306723142 0 2.604324442 -0.1387284138 0.1829245954 0 0.0225721873 1.031545903 1.6330103571 0 -0.6488723365 1.4681063652 1.0416275304 0 -0.1478217318 1.3252477538 2.5324442307