Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF37 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:-.7443,.6944,-1.7369;-.3635,1.2564,-1.044;-1.7,.6762,-1.525;2.7032,-.0874,.6328;-1.5871,-.4187,1.4111;-1.1429,-1.1042,.8958;-3.241,.3926,-.6116;-2.7979,.0718,.2033;-.9688,.3295,1.3761;-3.7538,1.1573,-.3472;2.7402,.8695,.88;3.3187,1.2756,.2321;-.0335,-1.6629,-.8364;-.3372,-2.3403,-1.4433;-.2649,-.7853,-1.2588;2.4832,-1.6626,.1071;1.5892,-1.7153,-.3;2.4713,-2.2812,.8392;.2437,1.7139,.7603;1.1917,1.4292,.832;.1848,2.5672,1.1924; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071384/Gau-25839.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071384/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF37/ #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/ CONF37 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 4 5 5 5 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 11 16 6 8 9 8 10 19 12 20 14 15 17 17 18 20 21 0.97 0.979 1.6271 1.8138 0.9891 1.6751 0.9658 1.7791 0.9712 0.9815 0.9579 1.9406 0.9588 1.6473 0.9588 1.0011 1.7099 0.9838 0.9585 0.9924 0.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 6 6 8 3 3 8 5 5 4 4 12 14 14 15 4 4 17 9 9 20 1 1 1 3 5 5 5 7 7 7 8 9 11 11 11 13 13 13 16 16 16 19 19 19 3 15 15 7 8 9 9 8 10 10 7 19 12 20 20 15 17 17 17 18 18 20 21 21 103.8505 101.6197 101.9533 160.2627 98.4286 103.5814 101.3271 94.9119 117.9688 105.8758 163.9452 163.4841 105.2762 106.6363 113.8039 106.2068 118.518 112.2483 107.4296 111.641 105.6758 111.6744 116.9842 106.3529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 11 1 13 11 11 1 13 11 4 15 17 20 4 15 17 20 16 13 16 19 16 13 16 19 1 4 19 13 1 4 19 13 -1 -1 -1 -1 -2 -2 -2 -2 173.3085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7366 173.1235 176.0705 179.9695 171.4486 176.1279 180.8097 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 15 2 2 3 3 1 1 12 12 20 20 6 9 6 8 3 10 5 5 4 4 12 12 14 14 15 15 1 1 1 1 1 1 3 3 11 11 11 11 5 5 5 5 7 7 9 9 11 11 11 11 13 13 13 13 3 3 13 13 13 13 7 7 16 16 16 16 8 8 9 9 8 8 19 19 19 19 19 19 16 16 16 16 7 7 14 17 14 17 8 10 17 18 17 18 7 7 19 19 5 5 20 21 9 21 9 21 4 18 4 18 -60.6076 44.7144 -179.0845 -44.6091 74.8391 -150.6855 4.1029 114.9886 -103.8385 141.3828 15.6855 -99.0932 -58.2179 47.5528 50.5921 -51.0724 0.6162 -120.3029 -96.6187 140.5374 36.6094 166.2733 151.3968 -78.9392 160.4863 -82.386 34.4642 151.5919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 385.9862219543 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= 2.73D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 22 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00221 0.00263 0.00361 0.00480 0.00506 0.00629 0.00880 0.01134 0.01285 0.01685 0.02136 0.02691 0.02832 0.03132 0.03508 0.03886 0.04104 0.04888 0.05537 0.06036 0.06613 0.06760 0.06954 0.07652 0.07844 0.08325 0.08814 0.09293 0.09761 0.10446 0.11586 0.12256 0.12748 0.13733 0.15481 0.15997 0.16896 0.19233 0.19945 0.22907 0.33813 0.35649 0.47389 0.48746 0.50015 0.50592 0.52374 0.52812 0.53268 0.54360 0.55676 0.55790 0.55836 0.55871 0.56042 0.70219 -2.06677017e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.83974 1.84674 3.14975 3.50478 1.86439 3.25142 1.83463 3.38802 1.84042 1.85884 1.81481 3.66244 1.81694 3.20871 1.81787 1.89042 3.31891 1.85802 1.81696 1.87134 1.81745 1.81622 1.81503 1.80952 2.70166 1.73784 1.81221 1.81056 1.68217 2.38539 1.87443 2.78891 2.85372 1.85247 1.87682 2.11090 1.85911 2.10272 2.00100 1.91720 2.06728 1.85627 1.96285 2.06426 1.86025 3.00201 3.08392 2.99833 2.99985 3.17302 2.96225 3.11550 3.11953 -1.21631 0.67759 3.12731 -0.70426 1.25739 -2.57418 0.27392 2.43550 -1.86444 2.30942 0.38422 -1.72511 -0.81383 1.05204 0.99836 -0.81117 -0.24258 -2.74420 -1.82053 2.28160 0.51488 2.81721 2.61228 -1.36858 2.71962 -1.34638 0.44563 2.66282 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00003 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00000 0.00002 0.00004 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00004 0.00003 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00003 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00005 -0.00005 0.00065 0.00111 0.00000 0.00043 0.00006 0.00000 0.00000 0.00005 0.00001 0.00034 0.00002 0.00017 0.00002 -0.00004 0.00062 -0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00019 0.00011 -0.00018 0.00034 0.00003 0.00008 0.00003 0.00089 0.00001 -0.00016 -0.00012 0.00001 -0.00039 -0.00041 -0.00003 0.00002 -0.00034 -0.00050 -0.00056 -0.00008 -0.00024 -0.00020 0.00001 0.00017 0.00011 0.00048 0.00022 -0.00060 0.00010 -0.00040 0.00024 0.00018 0.00001 0.00016 -0.00022 0.00021 -0.00018 -0.00069 0.00007 0.00063 0.00139 -0.00018 0.00059 -0.00103 -0.00088 -0.00048 -0.00088 0.00132 0.00023 0.00026 0.00064 -0.00009 -0.00049 -0.00070 -0.00110 0.00019 -0.00085 0.00052 -0.00053 0.00004 0.00003 -0.00030 -0.00036 0.00001 -0.00016 0.00002 0.00034 -0.00001 -0.00002 0.00001 0.00034 0.00000 -0.00017 0.00001 0.00008 -0.00028 0.00002 0.00000 0.00002 0.00001 0.00002 -0.00025 0.00016 -0.00016 -0.00011 -0.00004 -0.00027 0.00010 0.00034 0.00010 0.00015 -0.00002 0.00005 0.00019 0.00005 -0.00001 0.00005 0.00020 0.00020 0.00009 0.00007 0.00032 0.00012 0.00005 -0.00009 0.00010 -0.00024 -0.00023 0.00037 0.00036 -0.00001 -0.00040 0.00038 0.00016 0.00008 0.00017 0.00005 0.00014 -0.00049 0.00009 0.00016 -0.00005 0.00041 0.00019 -0.00011 -0.00024 -0.00023 -0.00002 0.00036 -0.00017 0.00022 -0.00027 -0.00012 0.00023 0.00016 0.00051 -0.00057 -0.00036 -0.00086 -0.00065 0.00009 -0.00002 0.00035 0.00076 0.00001 0.00026 0.00008 0.00034 -0.00000 0.00003 0.00003 0.00067 0.00003 0.00000 0.00003 0.00003 0.00034 0.00001 0.00003 0.00004 0.00003 -0.00002 -0.00044 0.00027 -0.00033 0.00023 -0.00001 -0.00019 0.00012 0.00122 0.00009 -0.00001 -0.00014 0.00006 -0.00020 -0.00037 -0.00004 0.00007 -0.00014 -0.00030 -0.00046 -0.00001 0.00008 -0.00007 0.00007 0.00008 0.00021 0.00023 -0.00000 -0.00022 0.00046 -0.00042 -0.00017 0.00056 0.00017 0.00025 -0.00005 0.00026 -0.00004 -0.00118 0.00017 0.00079 0.00134 0.00023 0.00078 -0.00114 -0.00112 -0.00070 -0.00090 0.00169 0.00007 0.00048 0.00037 -0.00021 -0.00026 -0.00054 -0.00059 -0.00038 -0.00122 -0.00034 -0.00118 1.83982 1.84672 3.15009 3.50554 1.86440 3.25168 1.83471 3.38836 1.84042 1.85886 1.81483 3.66312 1.81697 3.20872 1.81790 1.89046 3.31924 1.85803 1.81699 1.87138 1.81748 1.81620 1.81459 1.80979 2.70133 1.73807 1.81220 1.81038 1.68229 2.38661 1.87452 2.78890 2.85358 1.85253 1.87662 2.11053 1.85907 2.10280 2.00086 1.91689 2.06682 1.85626 1.96293 2.06419 1.86032 3.00209 3.08414 2.99857 2.99985 3.17280 2.96272 3.11508 3.11936 -1.21575 0.67776 3.12756 -0.70431 1.25765 -2.57422 0.27273 2.43567 -1.86365 2.31076 0.38445 -1.72432 -0.81497 1.05092 0.99765 -0.81206 -0.24089 -2.74413 -1.82005 2.28197 0.51467 2.81695 2.61174 -1.36917 2.71924 -1.34760 0.44529 2.66164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000014 0.001482 0.000468 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.006185e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 4 5 5 5 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 11 16 6 8 9 8 10 19 12 20 14 15 17 17 18 20 21 0.9735 0.9773 1.6668 1.8547 0.9866 1.7206 0.9708 1.7929 0.9739 0.9837 0.9604 1.9381 0.9615 1.698 0.962 1.0004 1.7563 0.9832 0.9615 0.9903 0.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 6 6 8 3 3 8 5 5 4 4 12 14 14 15 4 4 17 9 9 20 1 1 1 3 5 5 5 7 7 7 8 9 11 11 11 13 13 13 16 16 16 19 19 19 3 15 15 7 8 9 9 8 10 10 7 19 12 20 20 15 17 17 17 18 18 20 21 21 104.0615 103.9937 103.6779 154.7937 99.5708 103.8319 103.7376 96.3812 136.6728 107.3967 159.7929 163.5062 106.1386 107.5338 120.9456 106.519 120.4772 114.6489 109.8472 118.4466 106.3562 112.4631 118.2736 106.5845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 11 1 13 11 11 1 13 4 15 17 20 4 15 17 16 13 16 19 16 13 16 1 4 19 13 1 4 19 -1 -1 -1 -1 -2 -2 -2 172.0026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.6959 171.7919 171.8789 181.8008 169.7246 178.5047 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 15 2 2 3 3 1 1 12 12 20 20 6 9 6 8 3 10 5 5 4 4 12 12 14 14 15 1 1 1 1 1 1 3 3 11 11 11 11 5 5 5 5 7 7 9 9 11 11 11 11 13 13 13 3 3 13 13 13 13 7 7 16 16 16 16 8 8 9 9 8 8 19 19 19 19 19 19 16 16 16 7 7 14 17 14 17 8 10 17 18 17 18 7 7 19 19 5 5 20 21 9 21 9 21 4 18 4 -69.6896 38.8231 179.1819 -40.351 72.0431 -147.4898 15.6944 139.544 -106.8245 132.3198 22.0145 -98.8413 -46.629 60.2774 57.2016 -46.4765 -13.8988 -157.2308 -104.3085 130.7259 29.5004 161.414 149.6726 -78.4138 155.8229 -77.1419 25.5329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0178608708 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:-.7443,.6944,-1.7369;-.3635,1.2564,-1.0441;-1.7,.6762,-1.525;2.7032,-.0874,.6328;-1.5871,-.4187,1.4111;-1.1429,-1.1042,.8958;-3.241,.3926,-.6115;-2.7979,.0718,.2033;-.9689,.3295,1.3761;-3.7538,1.1573,-.3472;2.7402,.8695,.88;3.3187,1.2756,.2322;-.0335,-1.6629,-.8364;-.3372,-2.3403,-1.4433;-.2649,-.7853,-1.2588;2.4832,-1.6626,.1071;1.5892,-1.7153,-.3;2.4713,-2.2812,.8392;.2437,1.7139,.7603;1.1917,1.4292,.832;.1848,2.5672,1.1924; 0.000000 0.969974 0.000000 0.979043 1.534289 0.000000 4.255727 3.744610 4.962524 0.000000 3.443629 3.214117 3.135604 4.372851 0.000000 3.213243 3.153270 3.056270 3.986875 0.965791 0.000000 2.755190 3.035323 1.813755 6.091971 2.735800 2.985792 0.000000 2.892938 2.980816 2.134901 5.520094 1.779126 2.145171 0.981455 0.000000 3.142302 2.661331 3.011840 3.769628 0.971181 1.521992 3.019514 2.187972 0.000000 3.347057 3.462598 2.416003 6.648511 3.204714 3.671106 0.957941 1.547669 3.378067 0.000000 4.361223 3.672154 5.053363 0.989051 4.546075 4.355924 6.182803 5.636006 3.780833 6.615234 0.000000 4.552247 3.897180 5.351094 1.548322 5.322362 5.100009 6.672468 6.234018 4.537301 7.097238 0.958831 0.000000 2.621526 2.945164 2.953345 3.482816 3.002127 2.131551 3.816215 3.425174 3.120822 4.693981 4.129472 4.584120 0.000000 3.075870 3.618861 3.311032 4.316141 3.660898 2.765600 4.073423 3.818977 3.933907 5.010809 5.017040 5.408103 0.958849 0.000000 1.627145 2.055294 2.065432 3.588135 3.001795 2.348429 3.265493 3.047667 2.946351 4.095990 4.042732 4.394649 1.001057 1.567582 0.000000 4.401384 4.236691 5.062876 1.675072 4.451437 3.752684 6.124326 5.559471 4.182787 6.859988 2.659883 3.057254 2.687806 3.289018 3.191834 0.000000 3.649083 3.632812 4.247120 2.181958 3.833744 3.044265 5.279291 4.763747 3.678839 6.066446 3.065677 3.495713 1.709863 2.325626 2.285147 0.983796 0.000000 5.082290 4.908872 5.633360 2.215587 4.501838 3.801413 6.471810 5.805625 4.351836 7.209939 3.162379 3.706384 3.076386 3.619492 3.758494 0.958505 1.547952 0.000000 2.872542 1.958009 3.174503 3.051205 2.884974 3.143674 3.971293 3.501141 1.940621 4.185311 2.638117 3.150669 3.745501 4.650757 3.252907 4.103985 3.833219 4.574785 0.000000 3.299595 2.443008 3.805847 2.150481 3.386981 3.445678 4.775715 4.260824 2.484623 5.091444 1.647261 2.215350 3.721023 4.660890 3.376025 3.428280 3.365633 3.924861 0.992374 0.000000 3.598790 2.649637 3.809539 3.701681 3.478911 3.915355 4.440638 4.012684 2.524278 4.457685 3.083796 3.523035 4.696505 5.594881 4.177296 4.934764 4.747536 5.372103 0.958293 1.561614 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:-1.1001,-.0486,-1.6811;-.6823,.7528,-1.3288;-1.9951,-.0401,-1.2843;2.7731,.3117,.0451;-1.242,.0539,1.7581;-.8076,-.7484,1.4413;-3.3078,-.0473,-.0327;-2.6943,-.0136,.7327;-.7406,.7682,1.3318;-3.8622,.7303,.0413;2.7281,1.292,-.0784;3.1301,1.4577,-.933;.0521,-1.8519,-.1669;-.2607,-2.7235,-.4157;-.3593,-1.2113,-.8169;2.6717,-1.3554,.1731;1.7356,-1.6074,.0055;2.8649,-1.654,1.0632;.1601,1.887,.0269;1.135,1.7042,-.002;.0662,2.8353,.1285; 1.6608357 0.8182979 0.7127407 -19.13924 -19.13905 -19.13540 -19.13438 -19.12316 -19.12029 -19.11773 -1.04184 -1.03291 -1.02900 -1.01865 -1.01355 -1.00925 -0.99997 -0.55955 -0.55456 -0.54884 -0.54711 -0.54123 -0.52972 -0.52539 -0.44792 -0.44605 -0.41001 -0.40511 -0.39754 -0.39057 -0.37068 -0.34117 -0.33920 -0.33429 -0.32965 -0.32440 -0.31527 -0.31263 -0.00711 0.02496 0.02751 0.05002 0.05582 0.07844 0.09392 0.11271 0.11501 0.12031 0.12279 0.14046 0.14432 0.15042 0.16513 0.17040 0.17744 0.18394 0.18607 0.19477 0.20458 0.21488 0.22412 0.23010 0.23305 0.23967 0.24318 0.24765 0.24984 0.27193 0.27909 0.28555 0.29374 0.30271 0.32111 0.33609 0.34036 0.34626 0.38694 0.41853 0.43604 0.47496 0.48944 0.49333 0.50471 0.52227 0.54523 0.55284 0.55923 0.56432 0.58108 0.59426 0.61433 0.62192 0.63789 0.65065 0.89697 0.92377 0.93348 0.95772 0.97043 0.97737 0.98557 1.00166 1.00497 1.02033 1.02861 1.03547 1.04994 1.05125 1.06393 1.07072 1.09341 1.09548 1.10493 1.11147 1.12836 1.19506 1.22186 1.22513 1.24846 1.26132 1.27555 1.29301 1.30942 1.32464 1.33448 1.34642 1.36483 1.39934 1.41276 1.42116 1.42399 1.44219 1.45799 1.47567 1.51180 1.56137 1.56720 1.58419 1.60211 1.60782 1.64989 1.66270 1.67766 1.69551 1.74042 1.74211 1.76678 1.78600 1.82498 1.83262 2.00782 2.01246 2.02557 2.03145 2.04379 2.12556 2.17840 2.24823 2.27337 2.28929 2.31967 2.34518 2.38650 2.46807 2.49455 2.50177 2.52373 2.54813 2.58011 2.64696 2.66646 2.67553 2.69224 2.71112 2.75720 2.77160 2.80084 2.82591 3.07274 3.08497 3.09134 3.09828 3.10348 3.11569 3.12028 3.13254 3.14826 3.15764 3.16256 3.17311 3.19948 3.21582 3.29150 3.29506 3.31334 3.31829 3.32471 3.34888 3.36723 3.63493 3.66687 3.70252 3.70777 3.72859 3.74849 3.77996 3.88085 3.89208 3.90436 3.91286 3.92248 3.93012 3.93838 4.96343 4.98420 4.99360 5.00038 5.01519 5.04316 5.05678 5.35862 5.36607 5.39383 5.41494 5.41966 5.46063 5.47673 5.64513 5.65945 5.66340 5.66733 5.67980 5.68967 5.69659 49.86345 49.86767 49.88488 49.91350 49.91540 49.92281 49.97431 1-A. 1.0027 1.1090 -0.0249 1.4953 -48.3571 -33.9534 -54.2195 -4.6883 -0.1513 -3.8901 -2.8471 11.5566 -8.7095 -4.6883 -0.1513 -3.8901 -5.9762 2.8020 -0.4712 -8.1126 24.9185 -1.8565 21.4390 -2.4488 -0.7306 -16.3481 -1166.1624 -339.0713 -352.5461 -88.7147 -15.9680 3.2496 3.4506 7.5116 -12.6629 -277.3276 -231.4975 -117.8959 -50.7674 2.5427 -1.9924 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:-.7433,.7819,-1.7062;-.3682,1.3276,-.9925;-1.7054,.7966,-1.5357;2.7509,-.0735,.6421;-1.4935,-.4281,1.3401;-1.0621,-1.0952,.7821;-3.25,.379,-.5978;-2.8014,.0896,.2284;-.8715,.3213,1.3303;-4.0567,.8333,-.3426;2.8191,.8944,.8205;3.491,1.2301,.2202;-.0782,-1.6572,-.8905;-.3977,-2.3291,-1.5003;-.2953,-.7721,-1.3031;2.4069,-1.712,.2452;1.5354,-1.7702,-.2062;2.3883,-2.3608,.9545;.2847,1.7693,.7625;1.2441,1.5286,.8107;.1936,2.6223,1.1973; 0.000000 0.973548 0.000000 0.977251 1.537896 0.000000 4.295997 3.789979 5.035753 0.000000 3.362559 3.128909 3.132861 4.316078 0.000000 3.133205 3.082370 3.060270 3.949985 0.970844 0.000000 2.770289 3.059513 1.854651 6.144366 2.737142 2.977342 0.000000 2.908190 2.990603 2.193816 5.570089 1.792863 2.176165 0.983654 0.000000 3.073903 2.581020 3.022425 3.708338 0.973909 1.530730 3.062354 2.234315 0.000000 3.583421 3.777837 2.636922 6.937970 3.315405 3.735190 0.960355 1.566759 3.633966 0.000000 4.368906 3.692358 5.102195 0.986591 4.540722 4.361614 6.253916 5.708618 3.769542 6.973751 0.000000 4.673446 4.046431 5.502172 1.557292 5.371188 5.143289 6.843602 6.394923 4.592412 7.579059 0.961484 0.000000 2.656471 3.000578 3.014205 3.586175 2.913666 2.020285 3.780475 3.423297 3.078234 4.725568 4.222842 4.723269 0.000000 3.136868 3.691879 3.388435 4.426195 3.589222 2.678320 4.035293 3.823097 3.906541 4.972813 5.111240 5.545267 0.961977 0.000000 1.666774 2.123843 2.122142 3.681265 2.922456 2.245140 3.248468 3.060782 2.909036 4.200925 4.121526 4.545993 1.000369 1.572699 0.000000 4.466638 4.297906 5.135732 1.720576 4.249781 3.564042 6.089594 5.511091 4.007441 6.971478 2.700753 3.135558 2.732839 3.360559 3.253106 0.000000 3.735659 3.719941 4.342657 2.252958 3.656061 2.859934 5.260418 4.738691 3.539532 6.169896 3.130829 3.606658 1.756290 2.392442 2.356008 0.983221 0.000000 5.173262 4.999353 5.738374 2.336856 4.353483 3.679184 6.458049 5.784854 4.238073 7.309043 3.286363 3.827535 3.159515 3.713321 3.850021 0.961495 1.556804 0.000000 2.850650 1.923940 3.191904 3.081050 2.885194 3.165386 4.034555 3.553950 1.938080 4.576576 2.681819 3.296265 3.821652 4.731049 3.326015 4.109831 3.876941 4.638974 0.000000 3.292664 2.427190 3.839327 2.205871 3.406369 3.493327 4.847886 4.333042 2.490666 5.469127 1.697979 2.342350 3.845967 4.787230 3.483005 3.489012 3.464220 4.056793 0.990271 0.000000 3.563023 2.605240 3.795829 3.757130 3.488782 3.945744 4.484764 4.040170 2.539088 4.861738 3.165650 3.710303 4.769371 5.669478 4.244247 4.958978 4.802542 5.450465 0.961752 1.565020 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:-1.1317,.1896,-1.6556;-.6918,.9422,-1.2221;-2.0392,.2043,-1.2934;2.8193,.2574,.0298;-1.1471,-.094,1.6949;-.757,-.8737,1.2677;-3.3199,.0054,.0333;-2.6925,-.0005,.7909;-.627,.6497,1.3415;-4.1093,.4723,.3179;2.8104,1.2366,-.09;3.3135,1.4126,-.8903;-.0523,-1.8568,-.3504;-.404,-2.6958,-.6633;-.4426,-1.1478,-.9383;2.5935,-1.4405,.1929;1.6642,-1.6761,-.0256;2.7836,-1.8483,1.0426;.2289,1.9208,.1549;1.2009,1.7559,.0613;.1264,2.8587,.3415; 1.6471996 0.8181869 0.7045258 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= 2.89D-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 3.94493934e-01 4.36304936e-01 -9.78545597e-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 0.001023254 -0.000920035 -0.001339991 0.000735234 0.002617307 0.002158199 -0.001739620 0.000680173 -0.000427434 0.000940303 -0.000906977 -0.000532462 -0.002964311 0.000252233 0.000358488 0.002581465 -0.003244675 -0.001789391 0.001349130 -0.000777549 -0.003239370 0.000004632 -0.000639958 0.002964953 0.002823589 0.002301995 0.000128979 -0.003321670 0.002148199 0.000685892 -0.001070082 0.000194293 0.001268316 0.003066135 0.001629918 -0.001588155 0.000258598 0.000512240 0.003320526 -0.001000699 -0.002645795 -0.002085696 -0.000759554 0.000340198 -0.001535687 0.001768392 0.001810973 -0.000326391 -0.001790019 -0.001027322 -0.000633056 0.000612931 -0.003289525 0.002248749 -0.003547959 -0.003074683 -0.002065455 0.001266706 0.000785629 0.000929455 -0.000236457 0.003253361 0.001499532 0.003547959 0.001852230 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322284581962 -535.322290402344 -0.000005820383 -535.322290314516 0.000000087828 -535.322290534087 -0.000000219570 -535.322290536308 -0.000000002221 -535.322290536720 -0.000000000412 -535.322290536768 -0.000000000048 -535.322290537 7 5.336115518173e+02 -2.035133809807e+03 5.818481016936e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3691.600S Mon Apr 24 12:14:43 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 -0.638360 0.322299 0.373693 0.416303 -0.601938 0.300002 -0.653482 0.361570 0.348052 0.266699 -0.681234 0.265208 -0.749970 0.291328 0.404043 -0.666457 0.413032 0.262664 -0.780710 0.454649 0.292610 -0.00000 -19.14032 -19.13901 -19.13461 -19.13294 -19.11933 -19.11423 -19.11407 -1.03739 -1.03005 -1.02522 -1.01244 -1.01194 -1.00278 -0.99499 -0.55881 -0.55325 -0.54780 -0.54408 -0.53985 -0.52388 -0.51999 -0.44459 -0.44250 -0.40628 -0.40189 -0.39198 -0.38499 -0.36516 -0.33949 -0.33776 -0.33245 -0.32832 -0.31910 -0.31235 -0.30801 -0.00461 0.02591 0.02983 0.04939 0.05544 0.08245 0.09544 0.11391 0.11576 0.11887 0.12731 0.14200 0.14266 0.14738 0.16897 0.17540 0.17999 0.18906 0.19072 0.19294 0.20679 0.21894 0.22596 0.22715 0.23228 0.24285 0.24454 0.24989 0.25312 0.26839 0.28038 0.28186 0.28411 0.29381 0.30871 0.32347 0.33731 0.35166 0.38748 0.41721 0.43423 0.48114 0.49195 0.50031 0.50179 0.53207 0.54893 0.55251 0.56191 0.56665 0.58231 0.59139 0.61182 0.61899 0.63317 0.63759 0.90997 0.93113 0.93820 0.95684 0.97410 0.98331 0.99172 1.00898 1.01139 1.01770 1.02436 1.03084 1.04621 1.05435 1.05936 1.06531 1.08333 1.09001 1.09431 1.11969 1.13639 1.19821 1.22997 1.23930 1.25901 1.27311 1.28143 1.29647 1.31477 1.32681 1.32978 1.36521 1.36735 1.38848 1.39451 1.40782 1.43755 1.43832 1.45806 1.47913 1.48993 1.54950 1.56878 1.58459 1.59790 1.60316 1.63279 1.67638 1.68361 1.69803 1.73601 1.75799 1.78065 1.79616 1.82103 1.83921 2.00998 2.01527 2.02000 2.03218 2.03831 2.15479 2.19421 2.24722 2.28461 2.29315 2.30797 2.32843 2.36387 2.42764 2.46529 2.48230 2.48813 2.49808 2.51652 2.63885 2.66314 2.66691 2.68977 2.70151 2.73803 2.76131 2.78078 2.81614 3.07344 3.08249 3.09220 3.10192 3.11171 3.11512 3.12160 3.13593 3.14301 3.15725 3.16766 3.16965 3.19214 3.22233 3.28815 3.29317 3.30896 3.31518 3.32593 3.33883 3.37042 3.65735 3.68075 3.69668 3.70830 3.72570 3.73345 3.78415 3.87489 3.88973 3.89816 3.91323 3.92422 3.92790 3.93510 4.96258 4.97585 4.97941 4.99485 5.01938 5.04216 5.05591 5.35165 5.37047 5.38283 5.40928 5.42340 5.44940 5.47435 5.63237 5.64800 5.65124 5.65710 5.66442 5.67831 5.69461 49.85934 49.86221 49.88260 49.90755 49.91199 49.91909 49.97476 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 -0.616279 0.325581 0.345471 0.415058 -0.603864 0.309227 -0.662004 0.353612 0.343446 0.283250 -0.681103 0.270523 -0.737037 0.290564 0.390123 -0.671253 0.406622 0.267579 -0.760862 0.437283 0.294064 -0.00000 2.90738257e-01 2.51235664e-01 9.74123678e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7390 0.6386 0.2476 1.0076 -43.1056 -33.6928 -53.8975 -2.7611 -2.1049 -1.5094 0.4597 9.8725 -10.3322 -2.7611 -2.1049 -1.5094 -21.7510 2.3649 -0.6502 -2.3275 18.7309 3.4917 17.7786 -3.3989 1.2893 -19.5185 -1015.8117 -347.5901 -343.7245 -60.4730 -64.6836 7.9529 13.2236 4.4100 -1.4970 -281.9649 -227.1634 -114.8910 -46.0572 8.2357 -2.9501 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3222905 6.637E-9 2.181E-5 0.4622698,7.0085123,-7.4707821,-1.3950144,-0.2410823,3.1378764 C01 [X(H14O7)] 0.2757064 0.1792158 0.2213707 -0.000024613 -0.000017374 -0.000032524 0.000028239 0.000000872 0.000039101 -0.000019279 -0.000003688 -0.000034788 0.000001637 -0.000007884 0.000015332 0.000016902 0.000005526 0.000056856 0.000018641 -0.000023335 -0.000023739 0.000003823 0.000058785 0.000027519 0.000003537 -0.000047384 -0.000047387 -0.000045220 0.000014837 -0.000004886 -0.000021111 -0.000001094 0.000002393 -0.000012081 -0.000007667 -0.000009732 0.000008767 0.000014482 -0.000003763 0.000032883 -0.000021091 0.000022034 -0.000006875 -0.000007885 -0.000012889 -0.000011461 0.000038831 0.000005263 0.000001274 0.000007987 -0.000001092 -0.000010645 -0.000007529 -0.000012049 0.000004716 -0.000006832 0.000011811 0.000005627 -0.000024055 0.000011605 0.000026672 0.000016882 -0.000009962 -0.000001434 0.000017615 0.000000898 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:-.7433,.7819,-1.7062;-.3682,1.3276,-.9925;-1.7054,.7966,-1.5357;2.7509,-.0735,.6421;-1.4935,-.4281,1.3401;-1.0621,-1.0952,.7821;-3.25,.379,-.5978;-2.8014,.0896,.2284;-.8715,.3213,1.3303;-4.0567,.8333,-.3426;2.8191,.8944,.8205;3.491,1.2301,.2202;-.0782,-1.6572,-.8905;-.3977,-2.3291,-1.5003;-.2953,-.7721,-1.3031;2.4069,-1.712,.2452;1.5354,-1.7702,-.2062;2.3883,-2.3608,.9545;.2847,1.7693,.7625;1.2441,1.5286,.8107;.1936,2.6223,1.1973; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF37 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:-.7433,.7819,-1.7062;-.3682,1.3276,-.9925;-1.7054,.7966,-1.5357;2.7509,-.0735,.6421;-1.4935,-.4281,1.3401;-1.0621,-1.0952,.7821;-3.25,.379,-.5978;-2.8014,.0896,.2284;-.8715,.3213,1.3303;-4.0567,.8333,-.3426;2.8191,.8944,.8205;3.491,1.2301,.2202;-.0782,-1.6572,-.8905;-.3977,-2.3291,-1.5003;-.2953,-.7721,-1.3031;2.4069,-1.712,.2452;1.5354,-1.7702,-.2062;2.3883,-2.3608,.9545;.2847,1.7693,.7625;1.2441,1.5286,.8107;.1936,2.6223,1.1973; Optimization 7H2O-solo/ CONF37 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/CONF37/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 4 4 5 5 5 7 7 9 11 11 13 13 13 16 16 19 19 2 3 15 7 11 16 6 8 9 8 10 19 12 20 14 15 17 17 18 20 21 0.9735 0.9773 1.6668 1.8547 0.9866 1.7206 0.9708 1.7929 0.9739 0.9837 0.9604 1.9381 0.9615 1.698 0.962 1.0004 1.7563 0.9832 0.9615 0.9903 0.9618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 6 6 8 3 3 8 5 5 4 4 12 14 14 15 4 4 17 9 9 20 1 1 1 3 5 5 5 7 7 7 8 9 11 11 11 13 13 13 16 16 16 19 19 19 3 15 15 7 8 9 9 8 10 10 7 19 12 20 20 15 17 17 17 18 18 20 21 21 104.0615 103.9937 103.6779 154.7937 99.5708 103.8319 103.7376 96.3812 136.6728 107.3967 159.7929 163.5062 106.1386 107.5338 120.9456 106.519 120.4772 114.6489 109.8472 118.4466 106.3562 112.4631 118.2736 106.5845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 11 1 13 11 11 1 13 11 4 15 17 20 4 15 17 20 16 13 16 19 16 13 16 19 1 4 19 13 1 4 19 13 -1 -1 -1 -1 -2 -2 -2 -2 172.0026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.6959 171.7919 171.8789 181.8008 169.7246 178.5047 178.7359 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 15 2 2 3 3 1 1 12 12 20 20 6 9 6 8 3 10 5 5 4 4 12 12 14 14 15 15 1 1 1 1 1 1 3 3 11 11 11 11 5 5 5 5 7 7 9 9 11 11 11 11 13 13 13 13 3 3 13 13 13 13 7 7 16 16 16 16 8 8 9 9 8 8 19 19 19 19 19 19 16 16 16 16 7 7 14 17 14 17 8 10 17 18 17 18 7 7 19 19 5 5 20 21 9 21 9 21 4 18 4 18 -69.6896 38.8231 179.1819 -40.351 72.0431 -147.4898 15.6944 139.544 -106.8245 132.3198 22.0145 -98.8413 -46.629 60.2774 57.2016 -46.4765 -13.8988 -157.2308 -104.3085 130.7259 29.5004 161.414 149.6726 -78.4138 155.8229 -77.1419 25.5329 152.5681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00039 0.00051 0.00066 0.00110 0.00151 0.00218 0.00251 0.00330 0.00416 0.00493 0.00764 0.00845 0.00977 0.01020 0.01096 0.01257 0.01524 0.01543 0.01785 0.01821 0.01896 0.01986 0.02043 0.02081 0.02252 0.02351 0.02473 0.02648 0.02714 0.02917 0.03540 0.04343 0.05793 0.06681 0.06931 0.07216 0.07736 0.08441 0.10209 0.12009 0.12527 0.19923 0.28216 0.41332 0.43910 0.45230 0.46096 0.47057 0.48257 0.49311 0.49728 0.50134 0.54065 0.54155 0.54179 0.54194 0.54556 Angle between quadratic step and forces= 71.57 degrees. 1 2 3 0.00240328 0.00001484 0.00000000 0.00001389 0.00000395 0.00000395 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.83974 1.84674 3.14975 3.50478 1.86439 3.25142 1.83463 3.38802 1.84042 1.85884 1.81481 3.66244 1.81694 3.20871 1.81787 1.89042 3.31891 1.85802 1.81696 1.87134 1.81745 1.81622 1.81503 1.80952 2.70166 1.73784 1.81221 1.81056 1.68217 2.38539 1.87443 2.78891 2.85372 1.85247 1.87682 2.11090 1.85911 2.10272 2.00100 1.91720 2.06728 1.85627 1.96285 2.06426 1.86025 3.00201 3.08392 2.99833 2.99985 3.17302 2.96225 3.11550 3.11953 -1.21631 0.67759 3.12731 -0.70426 1.25739 -2.57418 0.27392 2.43550 -1.86444 2.30942 0.38422 -1.72511 -0.81383 1.05204 0.99836 -0.81117 -0.24258 -2.74420 -1.82053 2.28160 0.51488 2.81721 2.61228 -1.36858 2.71962 -1.34638 0.44563 2.66282 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00003 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00000 0.00002 0.00004 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00004 0.00003 -0.00003 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00003 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00011 -0.00051 0.00161 -0.00001 0.00017 0.00008 0.00158 -0.00007 -0.00012 -0.00000 0.00233 0.00001 -0.00021 0.00003 0.00014 0.00006 0.00001 0.00002 0.00004 0.00003 -0.00002 -0.00152 0.00226 -0.00229 0.00064 0.00001 -0.00196 0.00081 0.00609 0.00014 0.00140 -0.00068 0.00021 -0.00028 0.00065 -0.00005 -0.00033 0.00136 -0.00010 -0.00006 0.00006 0.00190 0.00069 0.00004 -0.00067 -0.00037 0.00003 -0.00059 0.00016 0.00083 -0.00008 -0.00066 0.00554 0.00466 0.00076 0.00117 0.00050 0.00092 -0.00941 -0.00293 0.00240 0.00264 0.00296 0.00320 -0.00923 -0.00952 -0.00792 -0.00799 0.01295 0.00494 0.00732 0.00486 -0.00191 0.00049 -0.00154 0.00086 -0.00246 -0.00264 -0.00362 -0.00380 0.00017 -0.00011 -0.00051 0.00161 -0.00001 0.00017 0.00008 0.00158 -0.00007 -0.00012 -0.00000 0.00233 0.00001 -0.00021 0.00003 0.00015 0.00006 0.00001 0.00002 0.00004 0.00003 -0.00002 -0.00152 0.00226 -0.00230 0.00064 0.00001 -0.00197 0.00079 0.00608 0.00012 0.00139 -0.00068 0.00021 -0.00029 0.00065 -0.00006 -0.00033 0.00136 -0.00010 -0.00006 0.00006 0.00190 0.00068 0.00004 -0.00067 -0.00036 0.00003 -0.00059 0.00016 0.00083 -0.00008 -0.00066 0.00554 0.00466 0.00076 0.00117 0.00050 0.00092 -0.00941 -0.00291 0.00240 0.00264 0.00295 0.00320 -0.00923 -0.00952 -0.00791 -0.00799 0.01296 0.00495 0.00732 0.00486 -0.00191 0.00049 -0.00154 0.00086 -0.00245 -0.00264 -0.00362 -0.00380 1.83991 1.84663 3.14924 3.50639 1.86438 3.25159 1.83471 3.38960 1.84035 1.85871 1.81480 3.66477 1.81696 3.20850 1.81790 1.89057 3.31896 1.85803 1.81699 1.87138 1.81748 1.81620 1.81351 1.81178 2.69936 1.73848 1.81222 1.80860 1.68296 2.39147 1.87455 2.79031 2.85304 1.85268 1.87653 2.11155 1.85905 2.10240 2.00236 1.91710 2.06722 1.85632 1.96475 2.06495 1.86029 3.00134 3.08356 2.99837 2.99926 3.17319 2.96308 3.11541 3.11887 -1.21077 0.68226 3.12807 -0.70308 1.25789 -2.57326 0.26450 2.43259 -1.86204 2.31206 0.38718 -1.72191 -0.82306 1.04252 0.99044 -0.81916 -0.22962 -2.73924 -1.81321 2.28646 0.51297 2.81770 2.61074 -1.36772 2.71717 -1.34902 0.44201 2.65901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000014 0.008678 0.002404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.981953e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 384.3694686921 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) -0.0176029323 0.000000 0.973548 0.000000 0.977251 1.537896 0.000000 4.295997 3.789979 5.035753 0.000000 3.362559 3.128909 3.132861 4.316078 0.000000 3.133205 3.082370 3.060270 3.949985 0.970844 0.000000 2.770289 3.059513 1.854651 6.144366 2.737142 2.977342 0.000000 2.908190 2.990603 2.193816 5.570089 1.792863 2.176165 0.983654 0.000000 3.073903 2.581020 3.022425 3.708338 0.973909 1.530730 3.062354 2.234315 0.000000 3.583421 3.777837 2.636922 6.937970 3.315405 3.735190 0.960355 1.566759 3.633966 0.000000 4.368906 3.692358 5.102195 0.986591 4.540722 4.361614 6.253916 5.708618 3.769542 6.973751 0.000000 4.673446 4.046431 5.502172 1.557292 5.371188 5.143289 6.843602 6.394923 4.592412 7.579059 0.961484 0.000000 2.656471 3.000578 3.014205 3.586175 2.913666 2.020285 3.780475 3.423297 3.078234 4.725568 4.222842 4.723269 0.000000 3.136868 3.691879 3.388435 4.426195 3.589222 2.678320 4.035293 3.823097 3.906541 4.972813 5.111240 5.545267 0.961977 0.000000 1.666774 2.123843 2.122142 3.681265 2.922456 2.245140 3.248468 3.060782 2.909036 4.200925 4.121526 4.545993 1.000369 1.572699 0.000000 4.466638 4.297906 5.135732 1.720576 4.249781 3.564042 6.089594 5.511091 4.007441 6.971478 2.700753 3.135558 2.732839 3.360559 3.253106 0.000000 3.735659 3.719941 4.342657 2.252958 3.656061 2.859934 5.260418 4.738691 3.539532 6.169896 3.130829 3.606658 1.756290 2.392442 2.356008 0.983221 0.000000 5.173262 4.999353 5.738374 2.336856 4.353483 3.679184 6.458049 5.784854 4.238073 7.309043 3.286363 3.827535 3.159515 3.713321 3.850021 0.961495 1.556804 0.000000 2.850650 1.923940 3.191904 3.081050 2.885194 3.165386 4.034555 3.553950 1.938080 4.576576 2.681819 3.296265 3.821652 4.731049 3.326015 4.109831 3.876941 4.638974 0.000000 3.292664 2.427190 3.839327 2.205871 3.406369 3.493327 4.847886 4.333042 2.490666 5.469127 1.697979 2.342350 3.845967 4.787230 3.483005 3.489012 3.464220 4.056793 0.990271 0.000000 3.563023 2.605240 3.795829 3.757130 3.488782 3.945744 4.484764 4.040170 2.539088 4.861738 3.165650 3.710303 4.769371 5.669478 4.244247 4.958978 4.802542 5.450465 0.961752 1.565020 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:-1.1317,.1896,-1.6556;-.6918,.9422,-1.2221;-2.0392,.2043,-1.2934;2.8193,.2574,.0298;-1.1471,-.094,1.6949;-.757,-.8737,1.2677;-3.3199,.0054,.0333;-2.6925,-.0005,.7909;-.627,.6497,1.3415;-4.1093,.4723,.3179;2.8104,1.2366,-.09;3.3135,1.4126,-.8903;-.0523,-1.8568,-.3504;-.404,-2.6958,-.6633;-.4426,-1.1478,-.9383;2.5935,-1.4405,.1929;1.6642,-1.6761,-.0256;2.7836,-1.8483,1.0426;.2289,1.9208,.1549;1.2009,1.7559,.0613;.1264,2.8587,.3415; 1.6471996 0.8181869 0.7045258 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= 2.89D-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 -535.322290536765 -535.322290537 1 5.336115632470e+02 -2.035133812463e+03 5.818480929198e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6399 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068014. 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= 3.09D+01 1.17D+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= 1.80D+00 2.60D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.31D-02 1.50D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.34D-05 8.91D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.61D-08 2.08D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.25D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.75D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.524 -0.636 62.045 0.352 -1.027 55.032 74.074 -0.617 73.384 0.257 -0.987 66.663 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1568.300S Mon Apr 24 12:18:10 2023 -19.14032 -19.13901 -19.13461 -19.13294 -19.11933 -19.11423 -19.11407 -1.03739 -1.03005 -1.02522 -1.01244 -1.01194 -1.00278 -0.99499 -0.55881 -0.55325 -0.54780 -0.54408 -0.53985 -0.52388 -0.51999 -0.44459 -0.44250 -0.40628 -0.40189 -0.39198 -0.38499 -0.36516 -0.33949 -0.33776 -0.33245 -0.32832 -0.31910 -0.31235 -0.30801 -0.00461 0.02591 0.02983 0.04939 0.05544 0.08245 0.09544 0.11391 0.11576 0.11887 0.12731 0.14200 0.14266 0.14738 0.16897 0.17540 0.17999 0.18906 0.19072 0.19294 0.20679 0.21894 0.22596 0.22715 0.23228 0.24285 0.24454 0.24989 0.25311 0.26839 0.28038 0.28186 0.28411 0.29381 0.30871 0.32347 0.33731 0.35166 0.38748 0.41721 0.43423 0.48114 0.49195 0.50031 0.50179 0.53207 0.54893 0.55251 0.56191 0.56665 0.58231 0.59139 0.61182 0.61899 0.63317 0.63759 0.90997 0.93113 0.93820 0.95684 0.97410 0.98331 0.99172 1.00898 1.01139 1.01770 1.02436 1.03084 1.04621 1.05435 1.05936 1.06531 1.08333 1.09001 1.09431 1.11969 1.13639 1.19821 1.22997 1.23930 1.25901 1.27311 1.28143 1.29647 1.31477 1.32681 1.32978 1.36521 1.36735 1.38848 1.39451 1.40782 1.43755 1.43832 1.45806 1.47913 1.48993 1.54950 1.56878 1.58459 1.59790 1.60316 1.63279 1.67638 1.68361 1.69803 1.73601 1.75799 1.78065 1.79616 1.82103 1.83921 2.00998 2.01527 2.02000 2.03218 2.03831 2.15479 2.19421 2.24722 2.28461 2.29315 2.30797 2.32843 2.36387 2.42764 2.46529 2.48230 2.48813 2.49808 2.51652 2.63885 2.66314 2.66691 2.68977 2.70151 2.73803 2.76131 2.78078 2.81614 3.07344 3.08249 3.09219 3.10192 3.11171 3.11512 3.12160 3.13593 3.14301 3.15725 3.16766 3.16965 3.19214 3.22233 3.28815 3.29317 3.30896 3.31518 3.32593 3.33883 3.37042 3.65735 3.68075 3.69668 3.70830 3.72570 3.73345 3.78414 3.87489 3.88973 3.89816 3.91323 3.92422 3.92790 3.93510 4.96258 4.97585 4.97941 4.99485 5.01938 5.04216 5.05591 5.35165 5.37047 5.38283 5.40928 5.42340 5.44940 5.47435 5.63237 5.64800 5.65124 5.65710 5.66442 5.67831 5.69461 49.85934 49.86221 49.88260 49.90755 49.91199 49.91909 49.97476 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 -0.616280 0.325581 0.345471 0.415058 -0.603864 0.309227 -0.662004 0.353612 0.343446 0.283250 -0.681103 0.270523 -0.737037 0.290564 0.390123 -0.671252 0.406622 0.267578 -0.760862 0.437283 0.294064 -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 0.054772 0.048809 -0.025142 0.004478 -0.056350 0.002948 -0.029515 0.00000 2.90738605e-01 2.51235721e-01 9.74123210e-02 6.75241225e+01 -6.35585499e-01 6.20446512e+01 3.51869796e-01 -1.02667259e+00 5.50315285e+01 -2.5698 -0.0008 -0.0006 0.0004 3.2786 4.1613 33.0372 42.7132 52.6559 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 33.0292 42.7060 52.6556 78.9228 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0.585591e+00 -0.232406 -0.535134 20 0.544207e+00 -0.264236 -0.608425 21 0.419778e+00 -0.376980 -0.868029 22 0.402842e+00 -0.394865 -0.909210 23 0.368367e+00 -0.433719 -0.998675 24 0.335397e+00 -0.474441 -1.092441 25 0.321555e+00 -0.492745 -1.134587 26 0.302519e+00 -0.519248 -1.195612 27 0.257554e+00 -0.589132 -1.356527 28 0.238564e+00 -0.622396 -1.433119 0.222104e+07 6.346556 14.613484 1 0.678726e+01 0.831695 1.915048 2 0.536951e+01 0.729935 1.680737 3 0.445662e+01 0.649006 1.494391 4 0.315732e+01 0.499319 1.149725 5 0.313353e+01 0.496034 1.142160 6 0.240188e+01 0.380551 0.876250 7 0.193323e+01 0.286282 0.659190 8 0.178072e+01 0.250595 0.577017 9 0.163161e+01 0.212617 0.489569 10 0.162618e+01 0.211168 0.486232 11 0.155625e+01 0.192080 0.442280 12 0.151633e+01 0.180793 0.416292 13 0.148395e+01 0.171418 0.394705 14 0.143992e+01 0.158339 0.364590 15 0.138392e+01 0.141110 0.324917 16 0.135121e+01 0.130723 0.301002 17 0.131297e+01 0.118253 0.272288 18 0.128934e+01 0.110369 0.254134 19 0.127001e+01 0.103807 0.239025 20 0.123903e+01 0.093081 0.214327 21 0.115285e+01 0.061773 0.142238 22 0.114209e+01 0.057701 0.132862 23 0.112104e+01 0.049622 0.114260 24 0.110207e+01 0.042210 0.097192 25 0.109447e+01 0.039205 0.090273 26 0.108440e+01 0.035188 0.081022 27 0.106244e+01 0.026303 0.060564 28 0.105400e+01 0.022839 0.052590 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.890677e+06 5.949720 13.699737 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7390 0.6386 0.2476 1.0076 -43.1056 -33.6927 -53.8975 -2.7611 -2.1049 -1.5094 0.4597 9.8725 -10.3322 -2.7611 -2.1049 -1.5094 -21.7510 2.3649 -0.6502 -2.3275 18.7309 3.4916 17.7786 -3.3989 1.2893 -19.5185 -1015.8115 -347.5900 -343.7244 -60.4730 -64.6836 7.9529 13.2236 4.4100 -1.4970 -281.9649 -227.1634 -114.8910 -46.0572 8.2357 -2.9501 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3222905 3.926E-9 2.182E-5 0.176164 0.1931237 -535.1291668 -535.1282227 -535.1896985 0.4622725,7.0085142,-7.4707867,-1.3950164,-0.2410826,3.1378778 C01 [X(H14O7)] 0.2757067 0.1792158 0.2213707 -0.810514 0.0224031 -0.0559361 0.0396626 -0.8990929 0.1058941 -0.0895717 0.10371 -0.6875201 0.3489904 0.0939564 0.1489438 0.0780482 0.3282779 0.0602506 0.1372714 0.0662121 0.4895406 0.6509194 0.0239079 -0.105721 0.0611342 0.2677562 -0.0628679 -0.0883103 -0.0590664 0.3411445 0.301919 0.1405358 0.0683153 0.1388579 0.9008748 0.0928276 0.0727433 0.0717286 0.2706779 -0.7464906 0.0217269 -0.1352995 0.0121672 -0.729709 0.0296943 -0.1201693 0.0457786 -0.7636733 0.2944783 -0.0373787 -0.047748 -0.0740453 0.3495024 0.0669246 -0.077951 0.0494238 0.4310526 -0.9015276 -0.0255012 -0.1330371 -0.041613 -0.6433509 0.0997936 -0.2152621 0.117726 -0.6492971 0.6057569 -0.1007919 0.2646866 -0.1079549 0.340857 -0.1245194 0.3036447 -0.1175283 0.4476222 0.3770343 0.1314113 -0.0025749 0.1955422 0.4779354 -0.0259825 0.0060199 -0.0176676 0.3107768 0.2479918 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0.2528787 0.2675339 -0.0505027 -0.0376121 -0.0080251 0.2372223 -0.0461045 -0.0170091 -0.0559514 0.287604 66.7422923|-1.4768894|62.2700336|2.5581804|0.7462952|55.5879763 -0.000024545 -0.000017375 -0.000032677 0.000028287 0.000000907 0.000039213 -0.000019400 -0.000003714 -0.000034741 0.000001625 -0.000007938 0.000015320 0.000016835 0.000005501 0.000056934 0.000018667 -0.000023375 -0.000023803 0.000003843 0.000058778 0.000027518 0.000003542 -0.000047378 -0.000047396 -0.000045173 0.000014909 -0.000004908 -0.000021118 -0.000001088 0.000002393 -0.000012097 -0.000007634 -0.000009696 0.000008783 0.000014499 -0.000003785 0.000032881 -0.000021077 0.000022030 -0.000006879 -0.000007888 -0.000012890 -0.000011463 0.000038811 0.000005288 0.000001239 0.000007989 -0.000001083 -0.000010602 -0.000007535 -0.000012031 0.000004714 -0.000006817 0.000011788 0.000005603 -0.000024068 0.000011596 0.000026698 0.000016868 -0.000009970 -0.000001438 0.000017625 0.000000900 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:-.7433,.7819,-1.7062;-.3682,1.3276,-.9925;-1.7054,.7966,-1.5357;2.7509,-.0735,.6421;-1.4935,-.4281,1.3401;-1.0621,-1.0952,.7821;-3.25,.379,-.5978;-2.8014,.0896,.2284;-.8715,.3213,1.3303;-4.0567,.8333,-.3426;2.8191,.8944,.8205;3.491,1.2301,.2202;-.0782,-1.6572,-.8905;-.3977,-2.3291,-1.5003;-.2953,-.7721,-1.3031;2.4069,-1.712,.2452;1.5354,-1.7702,-.2062;2.3883,-2.3608,.9545;.2847,1.7693,.7625;1.2441,1.5286,.8107;.1936,2.6223,1.1973; 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:-.7433,.7819,-1.7062;-.3682,1.3276,-.9925;-1.7054,.7966,-1.5357;2.7509,-.0735,.6421;-1.4935,-.4281,1.3401;-1.0621,-1.0952,.7821;-3.25,.379,-.5978;-2.8014,.0896,.2284;-.8715,.3213,1.3303;-4.0567,.8333,-.3426;2.8191,.8944,.8205;3.491,1.2301,.2202;-.0782,-1.6572,-.8905;-.3977,-2.3291,-1.5003;-.2953,-.7721,-1.3031;2.4069,-1.712,.2452;1.5354,-1.7702,-.2062;2.3883,-2.3608,.9545;.2847,1.7693,.7625;1.2441,1.5286,.8107;.1936,2.6223,1.1973; 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/ CONF37 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 35 384.3694686921 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) -0.0176029323 0.000000 0.973548 0.000000 0.977251 1.537896 0.000000 4.295997 3.789979 5.035753 0.000000 3.362559 3.128909 3.132861 4.316078 0.000000 3.133205 3.082370 3.060270 3.949985 0.970844 0.000000 2.770289 3.059513 1.854651 6.144366 2.737142 2.977342 0.000000 2.908190 2.990603 2.193816 5.570089 1.792863 2.176165 0.983654 0.000000 3.073903 2.581020 3.022425 3.708338 0.973909 1.530730 3.062354 2.234315 0.000000 3.583421 3.777837 2.636922 6.937970 3.315405 3.735190 0.960355 1.566759 3.633966 0.000000 4.368906 3.692358 5.102195 0.986591 4.540722 4.361614 6.253916 5.708618 3.769542 6.973751 0.000000 4.673446 4.046431 5.502172 1.557292 5.371188 5.143289 6.843602 6.394923 4.592412 7.579059 0.961484 0.000000 2.656471 3.000578 3.014205 3.586175 2.913666 2.020285 3.780475 3.423297 3.078234 4.725568 4.222842 4.723269 0.000000 3.136868 3.691879 3.388435 4.426195 3.589222 2.678320 4.035293 3.823097 3.906541 4.972813 5.111240 5.545267 0.961977 0.000000 1.666774 2.123843 2.122142 3.681265 2.922456 2.245140 3.248468 3.060782 2.909036 4.200925 4.121526 4.545993 1.000369 1.572699 0.000000 4.466638 4.297906 5.135732 1.720576 4.249781 3.564042 6.089594 5.511091 4.007441 6.971478 2.700753 3.135558 2.732839 3.360559 3.253106 0.000000 3.735659 3.719941 4.342657 2.252958 3.656061 2.859934 5.260418 4.738691 3.539532 6.169896 3.130829 3.606658 1.756290 2.392442 2.356008 0.983221 0.000000 5.173262 4.999353 5.738374 2.336856 4.353483 3.679184 6.458049 5.784854 4.238073 7.309043 3.286363 3.827535 3.159515 3.713321 3.850021 0.961495 1.556804 0.000000 2.850650 1.923940 3.191904 3.081050 2.885194 3.165386 4.034555 3.553950 1.938080 4.576576 2.681819 3.296265 3.821652 4.731049 3.326015 4.109831 3.876941 4.638974 0.000000 3.292664 2.427190 3.839327 2.205871 3.406369 3.493327 4.847886 4.333042 2.490666 5.469127 1.697979 2.342350 3.845967 4.787230 3.483005 3.489012 3.464220 4.056793 0.990271 0.000000 3.563023 2.605240 3.795829 3.757130 3.488782 3.945744 4.484764 4.040170 2.539088 4.861738 3.165650 3.710303 4.769371 5.669478 4.244247 4.958978 4.802542 5.450465 0.961752 1.565020 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:-1.1317,.1896,-1.6556;-.6918,.9422,-1.2221;-2.0392,.2043,-1.2934;2.8193,.2574,.0298;-1.1471,-.094,1.6949;-.757,-.8737,1.2677;-3.3199,.0054,.0333;-2.6925,-.0005,.7909;-.627,.6497,1.3415;-4.1093,.4723,.3179;2.8104,1.2366,-.09;3.3135,1.4126,-.8903;-.0523,-1.8568,-.3504;-.404,-2.6958,-.6633;-.4426,-1.1478,-.9383;2.5935,-1.4405,.1929;1.6642,-1.6761,-.0256;2.7836,-1.8483,1.0426;.2289,1.9208,.1549;1.2009,1.7559,.0613;.1264,2.8587,.3415; 1.6471996 0.8181869 0.7045258 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= 2.89D-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 -535.322290536764 -535.322290537 1 5.336115463262e+02 -2.035133807463e+03 5.818481048403e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT27.700S Mon Apr 24 12:18:14 2023 -19.14032 -19.13901 -19.13461 -19.13294 -19.11933 -19.11423 -19.11407 -1.03739 -1.03005 -1.02522 -1.01244 -1.01194 -1.00278 -0.99499 -0.55881 -0.55325 -0.54780 -0.54408 -0.53985 -0.52388 -0.51999 -0.44459 -0.44250 -0.40628 -0.40189 -0.39198 -0.38499 -0.36516 -0.33949 -0.33776 -0.33245 -0.32832 -0.31910 -0.31235 -0.30801 -0.00461 0.02591 0.02983 0.04939 0.05544 0.08245 0.09544 0.11391 0.11576 0.11887 0.12731 0.14200 0.14266 0.14738 0.16897 0.17540 0.17999 0.18906 0.19072 0.19294 0.20679 0.21894 0.22596 0.22715 0.23228 0.24285 0.24454 0.24989 0.25312 0.26839 0.28038 0.28186 0.28411 0.29381 0.30871 0.32347 0.33731 0.35166 0.38748 0.41721 0.43423 0.48114 0.49195 0.50031 0.50179 0.53207 0.54893 0.55251 0.56191 0.56665 0.58231 0.59139 0.61182 0.61899 0.63317 0.63759 0.90997 0.93113 0.93820 0.95684 0.97410 0.98331 0.99172 1.00898 1.01139 1.01770 1.02436 1.03084 1.04621 1.05435 1.05936 1.06531 1.08333 1.09001 1.09431 1.11969 1.13639 1.19821 1.22997 1.23930 1.25901 1.27311 1.28143 1.29647 1.31477 1.32681 1.32978 1.36521 1.36735 1.38848 1.39451 1.40782 1.43755 1.43832 1.45806 1.47913 1.48993 1.54950 1.56878 1.58459 1.59790 1.60316 1.63279 1.67638 1.68361 1.69803 1.73601 1.75799 1.78065 1.79616 1.82103 1.83921 2.00998 2.01527 2.02000 2.03218 2.03831 2.15479 2.19421 2.24722 2.28461 2.29315 2.30797 2.32843 2.36387 2.42764 2.46529 2.48230 2.48813 2.49808 2.51652 2.63885 2.66314 2.66691 2.68977 2.70151 2.73803 2.76131 2.78078 2.81614 3.07344 3.08249 3.09220 3.10192 3.11171 3.11512 3.12160 3.13593 3.14301 3.15725 3.16766 3.16965 3.19214 3.22233 3.28815 3.29317 3.30896 3.31518 3.32593 3.33883 3.37042 3.65735 3.68075 3.69668 3.70830 3.72570 3.73345 3.78415 3.87489 3.88973 3.89816 3.91323 3.92422 3.92790 3.93510 4.96258 4.97585 4.97941 4.99485 5.01938 5.04216 5.05591 5.35165 5.37047 5.38283 5.40928 5.42340 5.44940 5.47435 5.63237 5.64800 5.65124 5.65710 5.66442 5.67831 5.69461 49.85934 49.86221 49.88260 49.90755 49.91199 49.91909 49.97476 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 -0.616279 0.325581 0.345470 0.415058 -0.603864 0.309227 -0.662004 0.353612 0.343446 0.283250 -0.681103 0.270523 -0.737037 0.290564 0.390123 -0.671253 0.406622 0.267579 -0.760862 0.437283 0.294064 0.00000 0.7390 0.6386 0.2476 1.0076 -43.1056 -33.6928 -53.8975 -2.7611 -2.1049 -1.5094 0.4597 9.8725 -10.3322 -2.7611 -2.1049 -1.5094 -21.7509 2.3649 -0.6502 -2.3275 18.7309 3.4917 17.7786 -3.3989 1.2893 -19.5185 -1015.8119 -347.5901 -343.7245 -60.4730 -64.6836 7.9529 13.2236 4.4100 -1.4970 -281.9649 -227.1634 -114.8910 -46.0572 8.2357 -2.9501 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222905 RMSD=6.321e-09 Dipole=0.2757063,0.1792157,0.2213708 Quadrupole=0.4622676,7.0085119,-7.4707795,-1.3950135,-0.2410822,3.1378758 PG=C01 [X(H14O7)] 0 -0.7432530146 0.7818937259 -1.706193369 0 -0.3681513277 1.3275997161 -0.9925418159 0 -1.7053976157 0.796646064 -1.5356671159 0 2.7509434036 -0.0735328285 0.6420890623 0 -1.493537527 -0.4280760187 1.3400914852 0 -1.0620539962 -1.0952039659 0.782148213 0 -3.2499803355 0.3789789896 -0.59782483 0 -2.8013627382 0.0896282449 0.2283668635 0 -0.871526113 0.321260134 1.330292028 0 -4.0566730524 0.8332532265 -0.3425536812 0 2.8191425684 0.8943985882 0.8204677036 0 3.4910390751 1.2300876131 0.2202007934 0 -0.0781730858 -1.6571895496 -0.8904848205 0 -0.397689869 -2.3290766331 -1.5003012264 0 -0.2953249763 -0.7721467101 -1.3031364651 0 2.4069052315 -1.7119786138 0.2452057222 0 1.5353925448 -1.7701749156 -0.2062383 0 2.3882871754 -2.3608401309 0.9545049107 0 0.2847177701 1.7693189293 0.7625056025 0 1.2440751997 1.5285893255 0.8106714527 0 0.1935697867 2.6223148193 1.1973120981 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:-.7433,.7819,-1.7062;-.3682,1.3276,-.9925;-1.7054,.7966,-1.5357;2.7509,-.0735,.6421;-1.4935,-.4281,1.3401;-1.0621,-1.0952,.7821;-3.25,.379,-.5978;-2.8014,.0896,.2284;-.8715,.3213,1.3303;-4.0567,.8333,-.3426;2.8191,.8944,.8205;3.491,1.2301,.2202;-.0782,-1.6572,-.8905;-.3977,-2.3291,-1.5003;-.2953,-.7721,-1.3031;2.4069,-1.712,.2452;1.5354,-1.7702,-.2062;2.3883,-2.3608,.9545;.2847,1.7693,.7625;1.2441,1.5286,.8107;.1936,2.6223,1.1973; 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/ CONF37 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 35 384.3694686921 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) -0.0176029323 0.000000 0.973548 0.000000 0.977251 1.537896 0.000000 4.295997 3.789979 5.035753 0.000000 3.362559 3.128909 3.132861 4.316078 0.000000 3.133205 3.082370 3.060270 3.949985 0.970844 0.000000 2.770289 3.059513 1.854651 6.144366 2.737142 2.977342 0.000000 2.908190 2.990603 2.193816 5.570089 1.792863 2.176165 0.983654 0.000000 3.073903 2.581020 3.022425 3.708338 0.973909 1.530730 3.062354 2.234315 0.000000 3.583421 3.777837 2.636922 6.937970 3.315405 3.735190 0.960355 1.566759 3.633966 0.000000 4.368906 3.692358 5.102195 0.986591 4.540722 4.361614 6.253916 5.708618 3.769542 6.973751 0.000000 4.673446 4.046431 5.502172 1.557292 5.371188 5.143289 6.843602 6.394923 4.592412 7.579059 0.961484 0.000000 2.656471 3.000578 3.014205 3.586175 2.913666 2.020285 3.780475 3.423297 3.078234 4.725568 4.222842 4.723269 0.000000 3.136868 3.691879 3.388435 4.426195 3.589222 2.678320 4.035293 3.823097 3.906541 4.972813 5.111240 5.545267 0.961977 0.000000 1.666774 2.123843 2.122142 3.681265 2.922456 2.245140 3.248468 3.060782 2.909036 4.200925 4.121526 4.545993 1.000369 1.572699 0.000000 4.466638 4.297906 5.135732 1.720576 4.249781 3.564042 6.089594 5.511091 4.007441 6.971478 2.700753 3.135558 2.732839 3.360559 3.253106 0.000000 3.735659 3.719941 4.342657 2.252958 3.656061 2.859934 5.260418 4.738691 3.539532 6.169896 3.130829 3.606658 1.756290 2.392442 2.356008 0.983221 0.000000 5.173262 4.999353 5.738374 2.336856 4.353483 3.679184 6.458049 5.784854 4.238073 7.309043 3.286363 3.827535 3.159515 3.713321 3.850021 0.961495 1.556804 0.000000 2.850650 1.923940 3.191904 3.081050 2.885194 3.165386 4.034555 3.553950 1.938080 4.576576 2.681819 3.296265 3.821652 4.731049 3.326015 4.109831 3.876941 4.638974 0.000000 3.292664 2.427190 3.839327 2.205871 3.406369 3.493327 4.847886 4.333042 2.490666 5.469127 1.697979 2.342350 3.845967 4.787230 3.483005 3.489012 3.464220 4.056793 0.990271 0.000000 3.563023 2.605240 3.795829 3.757130 3.488782 3.945744 4.484764 4.040170 2.539088 4.861738 3.165650 3.710303 4.769371 5.669478 4.244247 4.958978 4.802542 5.450465 0.961752 1.565020 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:-1.1317,.1896,-1.6556;-.6918,.9422,-1.2221;-2.0392,.2043,-1.2934;2.8193,.2574,.0298;-1.1471,-.094,1.6949;-.757,-.8737,1.2677;-3.3199,.0054,.0333;-2.6925,-.0005,.7909;-.627,.6497,1.3415;-4.1093,.4723,.3179;2.8104,1.2366,-.09;3.3135,1.4126,-.8903;-.0523,-1.8568,-.3504;-.404,-2.6958,-.6633;-.4426,-1.1478,-.9383;2.5935,-1.4405,.1929;1.6642,-1.6761,-.0256;2.7836,-1.8483,1.0426;.2289,1.9208,.1549;1.2009,1.7559,.0613;.1264,2.8587,.3415; 1.6471996 0.8181869 0.7045258 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= 2.89D-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 -535.322290536764 -535.322290537 1 5.336115463262e+02 -2.035133807463e+03 5.818481048403e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.4214 167.06 0.0471 0.000 35 36 0.69222 -535.049559897 2 Singlet-A 7.5747 163.68 0.0238 0.000 33 36 0.19238 34 36 0.65902 34 38 -0.12028 3 Singlet-A 7.7376 160.24 0.0297 0.000 33 36 0.63321 33 38 -0.17448 34 36 -0.15799 34 38 0.14121 4 Singlet-A 7.8335 158.27 0.0347 0.000 31 37 0.11295 32 36 0.66187 32 38 0.14137 5 Singlet-A 7.9113 156.72 0.0369 0.000 31 36 0.65346 31 38 0.12105 32 37 0.14637 6 Singlet-A 8.0828 153.39 0.0675 0.000 29 36 -0.39957 29 37 0.17452 30 36 0.51116 7 Singlet-A 8.1086 152.90 0.0919 0.000 29 36 0.50762 30 36 0.39499 30 37 0.17094 8 Singlet-A 8.2899 149.56 0.0231 0.000 33 36 -0.18929 33 38 -0.22819 33 39 -0.18699 34 36 0.16739 34 38 0.40436 34 39 0.24822 35 37 -0.10097 35 38 -0.26770 35 39 -0.11278 9 Singlet-A 8.3228 148.97 0.0041 0.000 34 37 0.12800 35 37 0.67891 10 Singlet-A 8.4528 146.68 0.0239 0.000 34 37 0.30938 34 38 0.19424 35 38 0.55886 11 Singlet-A 8.4772 146.26 0.0275 0.000 30 36 -0.13436 33 37 0.23010 34 37 0.53159 34 38 -0.23284 35 38 -0.26341 12 Singlet-A 8.6607 143.16 0.0078 0.000 33 37 0.19620 33 38 0.51440 33 39 0.11580 34 38 0.37793 13 Singlet-A 8.7147 142.27 0.0025 0.000 33 37 0.60579 33 38 -0.20117 34 37 -0.26870 14 Singlet-A 8.7601 141.53 0.0008 0.000 28 36 0.18678 31 36 -0.20629 31 37 0.11803 31 38 0.11782 32 37 0.54848 32 38 -0.14035 32 40 0.18241 15 Singlet-A 8.8179 140.60 0.0047 0.000 28 36 -0.18042 31 37 0.14458 31 40 0.17748 32 36 -0.16411 32 37 0.19386 32 38 0.49066 32 39 -0.20131 32 40 -0.11592 16 Singlet-A 8.8230 140.52 0.0036 0.000 28 36 0.24917 29 36 0.11257 29 37 0.14336 30 37 -0.12055 31 37 0.50345 31 40 0.10597 32 36 -0.13408 32 37 -0.21056 17 Singlet-A 8.9237 138.94 0.0109 0.000 29 36 -0.14948 29 37 0.17542 29 38 -0.10518 30 36 -0.12938 30 37 0.36607 30 38 -0.15559 31 38 -0.16699 34 39 0.12201 35 39 -0.35615 18 Singlet-A 8.9434 138.63 0.0032 0.000 28 36 0.51915 29 37 -0.27535 31 37 -0.14798 32 38 0.12927 32 40 -0.12739 35 39 -0.10294 19 Singlet-A 8.9882 137.94 0.0065 0.000 29 36 -0.10716 29 37 -0.11387 30 37 0.37031 31 37 0.11879 32 37 -0.10697 32 38 -0.10564 35 39 0.49473 20 Singlet-A 9.0140 137.55 0.0141 0.000 28 36 0.21162 29 37 0.41477 30 37 -0.12702 31 37 -0.18466 31 38 -0.21007 32 37 0.17902 35 39 0.27099 PT1533.100S Mon Apr 24 12:21:26 2023 -19.14032 -19.13901 -19.13461 -19.13294 -19.11933 -19.11423 -19.11407 -1.03739 -1.03005 -1.02522 -1.01244 -1.01194 -1.00278 -0.99499 -0.55881 -0.55325 -0.54780 -0.54408 -0.53985 -0.52388 -0.51999 -0.44459 -0.44250 -0.40628 -0.40189 -0.39198 -0.38499 -0.36516 -0.33949 -0.33776 -0.33245 -0.32832 -0.31910 -0.31235 -0.30801 -0.00461 0.02591 0.02983 0.04939 0.05544 0.08245 0.09544 0.11391 0.11576 0.11887 0.12731 0.14200 0.14266 0.14738 0.16897 0.17540 0.17999 0.18906 0.19072 0.19294 0.20679 0.21894 0.22596 0.22715 0.23228 0.24285 0.24454 0.24989 0.25312 0.26839 0.28038 0.28186 0.28411 0.29381 0.30871 0.32347 0.33731 0.35166 0.38748 0.41721 0.43423 0.48114 0.49195 0.50031 0.50179 0.53207 0.54893 0.55251 0.56191 0.56665 0.58231 0.59139 0.61182 0.61899 0.63317 0.63759 0.90997 0.93113 0.93820 0.95684 0.97410 0.98331 0.99172 1.00898 1.01139 1.01770 1.02436 1.03084 1.04621 1.05435 1.05936 1.06531 1.08333 1.09001 1.09431 1.11969 1.13639 1.19821 1.22997 1.23930 1.25901 1.27311 1.28143 1.29647 1.31477 1.32681 1.32978 1.36521 1.36735 1.38848 1.39451 1.40782 1.43755 1.43832 1.45806 1.47913 1.48993 1.54950 1.56878 1.58459 1.59790 1.60316 1.63279 1.67638 1.68361 1.69803 1.73601 1.75799 1.78065 1.79616 1.82103 1.83921 2.00998 2.01527 2.02000 2.03218 2.03831 2.15479 2.19421 2.24722 2.28461 2.29315 2.30797 2.32843 2.36387 2.42764 2.46529 2.48230 2.48813 2.49808 2.51652 2.63885 2.66314 2.66691 2.68977 2.70151 2.73803 2.76131 2.78078 2.81614 3.07344 3.08249 3.09220 3.10192 3.11171 3.11512 3.12160 3.13593 3.14301 3.15725 3.16766 3.16965 3.19214 3.22233 3.28815 3.29317 3.30896 3.31518 3.32593 3.33883 3.37042 3.65735 3.68075 3.69668 3.70830 3.72570 3.73345 3.78415 3.87489 3.88973 3.89816 3.91323 3.92422 3.92790 3.93510 4.96258 4.97585 4.97941 4.99485 5.01938 5.04216 5.05591 5.35165 5.37047 5.38283 5.40928 5.42340 5.44940 5.47435 5.63237 5.64800 5.65124 5.65710 5.66442 5.67831 5.69461 49.85934 49.86221 49.88260 49.90755 49.91199 49.91909 49.97476 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 -0.616279 0.325581 0.345470 0.415058 -0.603864 0.309227 -0.662004 0.353612 0.343446 0.283250 -0.681103 0.270523 -0.737037 0.290564 0.390123 -0.671253 0.406622 0.267579 -0.760862 0.437283 0.294064 -0.00000 0.7390 0.6386 0.2476 1.0076 -43.1056 -33.6928 -53.8975 -2.7611 -2.1049 -1.5094 0.4597 9.8725 -10.3322 -2.7611 -2.1049 -1.5094 -21.7509 2.3649 -0.6502 -2.3275 18.7309 3.4917 17.7786 -3.3989 1.2893 -19.5185 -1015.8119 -347.5901 -343.7245 -60.4730 -64.6836 7.9529 13.2236 4.4100 -1.4970 -281.9649 -227.1634 -114.8910 -46.0572 8.2357 -2.9501 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222905 RMSD=6.321e-09 PG=C01 [X(H14O7)] 0 -0.7432530146 0.7818937259 -1.706193369 0 -0.3681513277 1.3275997161 -0.9925418159 0 -1.7053976157 0.796646064 -1.5356671159 0 2.7509434036 -0.0735328285 0.6420890623 0 -1.493537527 -0.4280760187 1.3400914852 0 -1.0620539962 -1.0952039659 0.782148213 0 -3.2499803355 0.3789789896 -0.59782483 0 -2.8013627382 0.0896282449 0.2283668635 0 -0.871526113 0.321260134 1.330292028 0 -4.0566730524 0.8332532265 -0.3425536812 0 2.8191425684 0.8943985882 0.8204677036 0 3.4910390751 1.2300876131 0.2202007934 0 -0.0781730858 -1.6571895496 -0.8904848205 0 -0.397689869 -2.3290766331 -1.5003012264 0 -0.2953249763 -0.7721467101 -1.3031364651 0 2.4069052315 -1.7119786138 0.2452057222 0 1.5353925448 -1.7701749156 -0.2062383 0 2.3882871754 -2.3608401309 0.9545049107 0 0.2847177701 1.7693189293 0.7625056025 0 1.2440751997 1.5285893255 0.8106714527 0 0.1935697867 2.6223148193 1.1973120981 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:-.7433,.7819,-1.7062;-.3682,1.3276,-.9925;-1.7054,.7966,-1.5357;2.7509,-.0735,.6421;-1.4935,-.4281,1.3401;-1.0621,-1.0952,.7821;-3.25,.379,-.5978;-2.8014,.0896,.2284;-.8715,.3213,1.3303;-4.0567,.8333,-.3426;2.8191,.8944,.8205;3.491,1.2301,.2202;-.0782,-1.6572,-.8905;-.3977,-2.3291,-1.5003;-.2953,-.7721,-1.3031;2.4069,-1.712,.2452;1.5354,-1.7702,-.2062;2.3883,-2.3608,.9545;.2847,1.7693,.7625;1.2441,1.5286,.8107;.1936,2.6223,1.1973; 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/ CONF37 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 35 384.3694686921 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) -0.0176029323 0.000000 0.973548 0.000000 0.977251 1.537896 0.000000 4.295997 3.789979 5.035753 0.000000 3.362559 3.128909 3.132861 4.316078 0.000000 3.133205 3.082370 3.060270 3.949985 0.970844 0.000000 2.770289 3.059513 1.854651 6.144366 2.737142 2.977342 0.000000 2.908190 2.990603 2.193816 5.570089 1.792863 2.176165 0.983654 0.000000 3.073903 2.581020 3.022425 3.708338 0.973909 1.530730 3.062354 2.234315 0.000000 3.583421 3.777837 2.636922 6.937970 3.315405 3.735190 0.960355 1.566759 3.633966 0.000000 4.368906 3.692358 5.102195 0.986591 4.540722 4.361614 6.253916 5.708618 3.769542 6.973751 0.000000 4.673446 4.046431 5.502172 1.557292 5.371188 5.143289 6.843602 6.394923 4.592412 7.579059 0.961484 0.000000 2.656471 3.000578 3.014205 3.586175 2.913666 2.020285 3.780475 3.423297 3.078234 4.725568 4.222842 4.723269 0.000000 3.136868 3.691879 3.388435 4.426195 3.589222 2.678320 4.035293 3.823097 3.906541 4.972813 5.111240 5.545267 0.961977 0.000000 1.666774 2.123843 2.122142 3.681265 2.922456 2.245140 3.248468 3.060782 2.909036 4.200925 4.121526 4.545993 1.000369 1.572699 0.000000 4.466638 4.297906 5.135732 1.720576 4.249781 3.564042 6.089594 5.511091 4.007441 6.971478 2.700753 3.135558 2.732839 3.360559 3.253106 0.000000 3.735659 3.719941 4.342657 2.252958 3.656061 2.859934 5.260418 4.738691 3.539532 6.169896 3.130829 3.606658 1.756290 2.392442 2.356008 0.983221 0.000000 5.173262 4.999353 5.738374 2.336856 4.353483 3.679184 6.458049 5.784854 4.238073 7.309043 3.286363 3.827535 3.159515 3.713321 3.850021 0.961495 1.556804 0.000000 2.850650 1.923940 3.191904 3.081050 2.885194 3.165386 4.034555 3.553950 1.938080 4.576576 2.681819 3.296265 3.821652 4.731049 3.326015 4.109831 3.876941 4.638974 0.000000 3.292664 2.427190 3.839327 2.205871 3.406369 3.493327 4.847886 4.333042 2.490666 5.469127 1.697979 2.342350 3.845967 4.787230 3.483005 3.489012 3.464220 4.056793 0.990271 0.000000 3.563023 2.605240 3.795829 3.757130 3.488782 3.945744 4.484764 4.040170 2.539088 4.861738 3.165650 3.710303 4.769371 5.669478 4.244247 4.958978 4.802542 5.450465 0.961752 1.565020 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:-1.1317,.1896,-1.6556;-.6918,.9422,-1.2221;-2.0392,.2043,-1.2934;2.8193,.2574,.0298;-1.1471,-.094,1.6949;-.757,-.8737,1.2677;-3.3199,.0054,.0333;-2.6925,-.0005,.7909;-.627,.6497,1.3415;-4.1093,.4723,.3179;2.8104,1.2366,-.09;3.3135,1.4126,-.8903;-.0523,-1.8568,-.3504;-.404,-2.6958,-.6633;-.4426,-1.1478,-.9383;2.5935,-1.4405,.1929;1.6642,-1.6761,-.0256;2.7836,-1.8483,1.0426;.2289,1.9208,.1549;1.2009,1.7559,.0613;.1264,2.8587,.3415; 1.6471996 0.8181869 0.7045258 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= 1.90D-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 -535.328011860055 -535.344100148252 -0.016088288197 -535.344205860686 -0.000105712434 -535.344266507608 -0.000060646921 -535.344280683734 -0.000014176126 -535.344280907638 -0.000000223905 -535.344280960156 -0.000000052517 -535.344280964422 -0.000000004266 -535.344280964461 -0.000000000039 -535.344280964491 -0.000000000030 -535.344280964 10 5.335511747578e+02 -2.035217279702e+03 5.819699582198e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT521.100S Mon Apr 24 12:22:32 2023 -19.13841 -19.13710 -19.13377 -19.13217 -19.11810 -19.11358 -19.11318 -1.03505 -1.02751 -1.02293 -1.00989 -1.00967 -1.00044 -0.99253 -0.55621 -0.55059 -0.54537 -0.54192 -0.53722 -0.52151 -0.51788 -0.44356 -0.44157 -0.40556 -0.40105 -0.39182 -0.38482 -0.36511 -0.33839 -0.33670 -0.33199 -0.32808 -0.31840 -0.31206 -0.30765 -0.00493 0.02512 0.02927 0.04881 0.05448 0.08151 0.09512 0.11334 0.11525 0.11960 0.12735 0.14104 0.14171 0.14649 0.16757 0.17404 0.17810 0.18637 0.18743 0.19008 0.20377 0.21598 0.22337 0.22391 0.22995 0.23828 0.24272 0.24554 0.25037 0.26650 0.27686 0.27960 0.28163 0.29059 0.30207 0.31667 0.33002 0.34471 0.36915 0.40581 0.42029 0.45935 0.46412 0.47341 0.48344 0.50593 0.51349 0.51782 0.53010 0.53271 0.54020 0.55155 0.56186 0.57251 0.58332 0.58870 0.59670 0.60917 0.61951 0.63146 0.63450 0.67149 0.68980 0.71807 0.72806 0.74319 0.75067 0.77144 0.78154 0.79790 0.80413 0.81307 0.82314 0.82557 0.83881 0.84350 0.85571 0.86702 0.87530 0.87723 0.88532 0.90132 0.91924 0.92334 0.93934 0.94367 0.95437 0.96386 0.97560 0.98019 0.99838 1.00234 1.00997 1.02815 1.03566 1.04721 1.05738 1.06742 1.07644 1.08940 1.10203 1.11200 1.11523 1.12211 1.13592 1.14073 1.14778 1.15758 1.19388 1.19777 1.20919 1.21275 1.21820 1.23095 1.23689 1.26119 1.27231 1.28637 1.29799 1.30948 1.32676 1.33152 1.35892 1.37902 1.38515 1.40301 1.41570 1.43038 1.47475 1.47782 1.48936 1.51669 1.52408 1.53596 1.55133 1.55922 1.56198 1.57980 1.58892 1.61400 1.62347 1.67623 1.70998 1.73727 1.75509 1.79570 1.80622 1.86380 1.87233 1.94276 1.97004 1.97973 2.01269 2.04503 2.09402 2.12788 2.18538 2.19559 2.19911 2.23519 2.30766 2.67815 2.68181 2.70362 2.71640 2.72320 2.73472 2.76674 2.78842 2.82984 2.84732 2.86394 2.88622 2.92429 2.93233 3.09285 3.09806 3.12485 3.13220 3.15619 3.16554 3.18140 3.22160 3.23579 3.25251 3.27827 3.29553 3.31031 3.32494 3.34174 3.34526 3.36667 3.38743 3.40519 3.41072 3.42003 3.43233 3.43839 3.44886 3.46478 3.47777 3.48682 3.49904 3.50899 3.52577 3.54615 3.54681 3.57318 3.58657 3.59963 3.75846 3.78777 3.80282 3.81872 3.86747 3.89259 3.93953 3.99027 3.99827 4.02150 4.02438 4.05949 4.11413 4.12317 4.14721 4.14823 4.19665 4.20346 4.22778 4.25990 4.26914 4.28931 4.31475 4.33806 4.34953 4.36740 4.38135 4.42199 4.62044 4.62945 4.63933 4.64201 4.64800 4.69653 4.73536 4.81620 4.82384 4.83188 4.84661 4.86962 4.88199 4.89324 5.02865 5.04703 5.07508 5.08615 5.09896 5.11023 5.11985 5.14733 5.15479 5.16673 5.18992 5.19638 5.23426 5.24325 5.24769 5.26361 5.27881 5.28436 5.29641 5.31449 5.32177 5.33290 5.34358 5.38745 5.38795 5.39309 5.39831 5.41241 5.44191 5.45569 5.46549 5.47760 5.48165 5.50083 5.50551 5.52180 5.56204 5.57405 5.57830 5.58398 5.58870 5.60082 5.60760 5.61492 5.65158 5.67738 5.71718 5.72484 5.75618 5.76244 5.77293 5.79157 5.80731 5.83345 5.87000 5.90249 6.91655 6.92681 6.95294 6.96018 6.97159 7.00111 7.00673 7.02607 7.02733 7.04094 7.07120 7.07577 7.09108 7.14730 14.34157 14.35873 14.36321 14.36778 14.37297 14.38720 14.39505 14.40099 14.40892 14.41069 14.41804 14.42123 14.42824 14.43002 14.44530 14.45004 14.45833 14.46433 14.47350 14.49449 14.52214 14.65206 14.65289 14.66273 14.66839 14.67500 14.69784 14.70935 15.03319 15.04901 15.05704 15.06083 15.07822 15.09170 15.10431 49.99206 50.00212 50.00892 50.01242 50.02308 50.04264 50.08286 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 -0.625067 0.309612 0.336850 0.469664 -0.605968 0.291387 -0.654987 0.401156 0.326174 0.234773 -0.702169 0.232382 -0.716129 0.243160 0.453221 -0.690431 0.448104 0.232587 -0.704369 0.476522 0.243527 -0.00000 0.7553 0.5842 0.2065 0.9769 -42.6659 -33.8002 -53.0798 -2.4783 -1.9293 -1.3492 0.5161 9.3817 -9.8978 -2.4783 -1.9293 -1.3492 -20.4407 2.5250 -0.6401 -1.9506 17.7725 2.8357 16.8043 -3.4012 1.4372 -18.8760 -1010.4648 -349.5508 -336.2877 -57.6897 -60.2100 8.8876 13.4650 3.7287 -1.4500 -279.6245 -225.7193 -114.9601 -43.8339 8.1361 -2.5775 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.344281 RMSD=1.393e-09 Dipole=0.2843199,0.1626257,0.201099 Quadrupole=0.4800853,6.602316,-7.0824013,-1.262813,-0.1288198,3.0548377 PG=C01 [X(H14O7)] 0 -0.7432530146 0.7818937259 -1.706193369 0 -0.3681513277 1.3275997161 -0.9925418159 0 -1.7053976157 0.796646064 -1.5356671159 0 2.7509434036 -0.0735328285 0.6420890623 0 -1.493537527 -0.4280760187 1.3400914852 0 -1.0620539962 -1.0952039659 0.782148213 0 -3.2499803355 0.3789789896 -0.59782483 0 -2.8013627382 0.0896282449 0.2283668635 0 -0.871526113 0.321260134 1.330292028 0 -4.0566730524 0.8332532265 -0.3425536812 0 2.8191425684 0.8943985882 0.8204677036 0 3.4910390751 1.2300876131 0.2202007934 0 -0.0781730858 -1.6571895496 -0.8904848205 0 -0.397689869 -2.3290766331 -1.5003012264 0 -0.2953249763 -0.7721467101 -1.3031364651 0 2.4069052315 -1.7119786138 0.2452057222 0 1.5353925448 -1.7701749156 -0.2062383 0 2.3882871754 -2.3608401309 0.9545049107 0 0.2847177701 1.7693189293 0.7625056025 0 1.2440751997 1.5285893255 0.8106714527 0 0.1935697867 2.6223148193 1.1973120981