Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF60 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:.7561,-1.5513,-2.0139;1.0271,-1.5454,-2.9328;-.1134,-1.1111,-1.9926;1.5767,1.0917,-.6468;-2.3873,-.8679,.7318;-2.1809,-1.7841,.9243;-.0297,2.0341,-.5406;-.2694,1.8222,.3704;-1.7939,-.3327,1.3068;-.6143,1.4759,-1.0715;2.2218,.3628,-.5656;1.8245,-.3613,-1.0832;-1.6098,-.1479,-1.6848;-1.9675,-.4453,-.8087;-2.3584,-.0702,-2.2782;1.8458,-.2713,1.9382;2.0977,-.0335,.9987;1.9996,-1.2137,2.0204;-.5883,.609,2.053;-.7222,1.0593,2.8883;.3394,.2323,2.069; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071395/Gau-8368.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071395/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF60/ #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/ CONF60 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 4 5 5 5 7 7 9 10 11 11 13 13 16 16 16 19 19 2 3 12 13 7 11 6 9 14 8 10 19 13 12 17 14 15 17 18 21 20 21 0.9581 0.9748 1.8503 1.806 1.8655 0.9767 0.9588 0.9845 1.6517 0.9656 0.9671 1.702 2.0009 0.9748 1.6185 0.992 0.9584 1.0014 0.9584 1.5937 0.9584 1.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 7 6 6 9 4 4 8 7 4 4 12 3 3 3 10 10 14 17 17 18 9 9 20 1 1 1 4 5 5 5 7 7 7 10 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 12 12 11 9 14 14 8 10 10 13 12 17 17 10 14 15 14 15 15 18 21 21 20 21 21 105.6927 108.3692 102.3368 160.2169 105.813 112.146 104.6243 99.0127 101.4055 103.9589 159.6258 103.9494 102.2677 107.4625 94.1764 106.8252 125.7972 98.7448 120.8363 106.8202 105.8811 103.8707 117.0883 122.8948 117.074 106.9854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 1 5 11 16 1 5 1 5 11 16 3 9 12 14 17 21 3 9 12 14 17 21 13 19 11 13 16 19 13 19 11 13 16 19 4 1 9 7 5 1 4 1 9 7 5 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.9144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.1232 170.8799 173.6787 170.021 176.0112 185.0617 176.9103 186.9315 176.3659 182.0075 185.5482 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 2 2 2 12 12 12 11 11 7 7 6 6 6 9 9 9 6 6 14 14 4 8 7 7 7 4 4 12 12 17 17 18 18 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 10 10 10 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 7 7 11 11 13 13 13 13 13 13 19 19 19 19 10 10 13 13 13 16 16 16 16 19 19 19 19 4 17 4 17 10 14 15 10 14 15 8 10 12 17 3 10 15 3 10 15 20 21 20 21 13 13 3 14 15 18 21 18 21 9 20 9 20 93.7575 -161.125 -16.4165 88.7009 -98.6249 161.956 34.375 13.6752 -85.7438 146.6751 47.5418 -58.7876 58.3618 -53.3808 -32.8594 -128.5228 105.6748 80.0624 -15.6011 -141.4034 -100.1111 38.2731 143.6655 -77.9503 57.3051 -45.0997 -61.1106 46.6397 162.2853 147.9057 26.2238 40.3807 -81.3011 77.2697 -136.9505 -38.1182 107.6615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 388.6997659302 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.94D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 21 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00182 0.00280 0.00364 0.00456 0.00584 0.00624 0.00769 0.01016 0.01274 0.01588 0.01673 0.02221 0.02257 0.02424 0.02860 0.03094 0.03552 0.03864 0.04326 0.04881 0.04997 0.05509 0.05916 0.06106 0.06797 0.06930 0.07580 0.07740 0.08122 0.08530 0.08795 0.09407 0.09578 0.10141 0.10853 0.11692 0.12153 0.12930 0.14114 0.16149 0.17295 0.27594 0.46063 0.46657 0.48931 0.49660 0.49838 0.50699 0.52774 0.53327 0.55258 0.55781 0.55830 0.55894 0.56013 0.72297 -5.71050994e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.81657 1.84614 3.54084 3.47627 3.53569 1.85033 1.81707 1.85852 3.21810 1.83456 1.83469 3.31303 3.73387 1.84353 3.14173 1.87018 1.81744 1.88726 1.81503 3.12154 1.81749 1.88275 1.85462 2.09302 1.85926 2.77825 1.85572 2.07773 1.88944 1.77618 1.81113 1.82108 2.79542 1.80459 1.77701 1.96628 1.60915 1.88977 2.21405 1.70571 2.11058 1.86432 1.87209 1.85155 2.22909 2.17048 1.98805 1.86932 2.94696 2.97910 2.92733 2.97015 2.98665 3.00608 3.27592 3.04733 3.29605 3.09858 3.27403 3.25944 1.74544 -2.71419 -0.31421 1.50934 -1.96795 2.60991 0.33592 0.27802 -1.42730 2.58190 0.84021 -1.04739 1.09202 -0.95050 -0.67426 -2.29382 1.81682 1.40946 -0.21009 -2.38264 -1.63481 0.75516 2.43535 -1.45786 1.00894 -0.84501 -1.11386 0.78468 2.79080 2.84917 0.44156 0.96303 -1.44458 1.28417 -2.45369 -0.91123 1.63410 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00017 0.00006 0.00007 0.00001 0.00001 -0.00001 0.00018 0.00003 0.00001 0.00034 -0.00014 0.00000 0.00044 -0.00001 0.00000 -0.00006 -0.00000 0.00043 0.00001 -0.00004 0.00006 0.00046 -0.00005 -0.00010 -0.00004 -0.00008 -0.00018 0.00010 -0.00007 0.00001 0.00018 -0.00003 -0.00002 0.00010 -0.00014 0.00003 0.00025 -0.00003 -0.00021 0.00003 0.00008 -0.00004 0.00017 -0.00003 -0.00006 -0.00001 0.00019 -0.00004 -0.00017 0.00011 -0.00001 0.00003 0.00012 -0.00006 -0.00007 -0.00024 0.00007 0.00023 0.00054 0.00050 0.00019 0.00015 -0.00094 -0.00089 -0.00119 -0.00026 -0.00021 -0.00051 -0.00024 -0.00026 0.00026 0.00017 0.00040 0.00054 0.00072 0.00010 0.00023 0.00042 -0.00058 -0.00070 -0.00032 -0.00044 0.00041 0.00032 -0.00023 -0.00023 -0.00029 0.00048 0.00020 0.00049 0.00022 0.00001 -0.00001 -0.00027 -0.00029 -0.00001 -0.00001 -0.00012 -0.00014 -0.00024 0.00001 -0.00001 -0.00001 0.00009 -0.00002 -0.00000 0.00003 -0.00019 -0.00000 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00016 -0.00001 -0.00000 -0.00001 0.00001 -0.00006 -0.00003 0.00001 -0.00001 -0.00007 -0.00012 0.00001 0.00002 0.00006 -0.00001 0.00011 0.00005 -0.00012 -0.00005 0.00020 0.00001 -0.00006 -0.00002 0.00003 0.00010 -0.00013 -0.00006 0.00002 0.00003 0.00012 0.00005 0.00001 0.00009 -0.00009 -0.00009 0.00007 0.00011 0.00005 0.00011 0.00002 -0.00010 -0.00015 -0.00003 -0.00008 0.00004 0.00011 0.00012 0.00007 0.00012 0.00014 0.00008 0.00012 0.00013 -0.00001 -0.00010 0.00004 0.00015 0.00023 0.00002 0.00013 0.00021 0.00003 -0.00001 0.00008 0.00003 0.00010 0.00021 -0.00023 -0.00030 -0.00035 -0.00016 -0.00006 -0.00020 -0.00010 -0.00004 -0.00010 -0.00005 -0.00011 -0.00001 0.00000 0.00005 -0.00008 -0.00017 0.00002 0.00000 -0.00003 0.00027 0.00001 0.00001 0.00036 -0.00033 -0.00000 0.00041 -0.00003 -0.00000 -0.00008 -0.00001 0.00027 -0.00000 -0.00004 0.00005 0.00048 -0.00011 -0.00012 -0.00003 -0.00009 -0.00024 -0.00002 -0.00006 0.00004 0.00024 -0.00004 0.00009 0.00015 -0.00026 -0.00002 0.00045 -0.00002 -0.00028 0.00001 0.00010 0.00006 0.00005 -0.00009 -0.00004 0.00002 0.00031 0.00001 -0.00016 0.00020 -0.00010 -0.00006 0.00019 0.00006 -0.00002 -0.00014 0.00009 0.00013 0.00038 0.00047 0.00012 0.00020 -0.00083 -0.00077 -0.00112 -0.00014 -0.00007 -0.00043 -0.00011 -0.00013 0.00025 0.00007 0.00044 0.00069 0.00095 0.00012 0.00037 0.00063 -0.00055 -0.00071 -0.00025 -0.00041 0.00051 0.00054 -0.00046 -0.00052 -0.00064 0.00032 0.00014 0.00030 0.00012 -0.00003 -0.00011 -0.00031 -0.00040 1.81656 1.84614 3.54089 3.47619 3.53552 1.85035 1.81708 1.85849 3.21837 1.83457 1.83470 3.31340 3.73354 1.84353 3.14214 1.87016 1.81744 1.88719 1.81502 3.12181 1.81748 1.88271 1.85467 2.09350 1.85915 2.77812 1.85569 2.07763 1.88919 1.77616 1.81107 1.82112 2.79567 1.80455 1.77711 1.96643 1.60889 1.88975 2.21449 1.70569 2.11031 1.86433 1.87219 1.85161 2.22914 2.17039 1.98802 1.86934 2.94726 2.97911 2.92717 2.97034 2.98655 3.00601 3.27611 3.04738 3.29603 3.09845 3.27412 3.25957 1.74583 -2.71372 -0.31410 1.50954 -1.96878 2.60914 0.33480 0.27789 -1.42738 2.58147 0.84010 -1.04752 1.09228 -0.95043 -0.67382 -2.29313 1.81777 1.40958 -0.20973 -2.38201 -1.63536 0.75445 2.43510 -1.45827 1.00945 -0.84447 -1.11432 0.78416 2.79016 2.84949 0.44171 0.96333 -1.44446 1.28414 -2.45381 -0.91154 1.63370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001195 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.841821e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 4 5 5 5 7 7 9 10 11 11 13 13 16 16 16 19 19 2 3 12 13 7 11 6 9 14 8 10 19 13 12 17 14 15 17 18 21 20 21 0.9613 0.9769 1.8737 1.8396 1.871 0.9792 0.9616 0.9835 1.7029 0.9708 0.9709 1.7532 1.9759 0.9756 1.6625 0.9897 0.9617 0.9987 0.9605 1.6518 0.9618 0.9963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 7 6 6 9 4 4 8 7 4 4 12 3 3 3 10 10 14 17 17 18 9 9 20 1 1 1 4 5 5 5 7 7 7 10 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 12 12 11 9 14 14 8 10 10 13 12 17 17 10 14 15 14 15 15 18 21 21 20 21 21 106.2621 119.9213 106.5278 159.1818 106.325 119.0449 108.2567 101.7676 103.77 104.3403 160.166 103.3953 101.8153 112.6597 92.1974 108.2761 126.8555 97.7298 120.9276 106.8177 107.2628 106.086 127.7175 124.3595 113.907 107.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 5 1 5 11 16 1 5 1 5 11 3 9 12 14 17 21 3 9 12 14 17 13 19 11 13 16 19 13 19 11 13 16 4 1 9 7 5 1 4 1 9 7 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.8482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.6899 167.7239 170.177 171.1223 172.2356 187.6965 174.599 188.85 177.5357 187.5881 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 2 2 2 12 12 12 11 11 7 7 6 6 6 9 9 9 6 6 14 14 4 8 7 7 7 4 4 12 12 17 17 18 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 10 10 10 11 11 11 11 16 16 16 11 11 11 11 13 13 13 13 13 13 7 7 11 11 13 13 13 13 13 13 19 19 19 19 10 10 13 13 13 16 16 16 16 19 19 19 4 17 4 17 10 14 15 10 14 15 8 10 12 17 3 10 15 3 10 15 20 21 20 21 13 13 3 14 15 18 21 18 21 9 20 9 100.0065 -155.5115 -18.0031 86.4789 -112.7553 149.5366 19.2469 15.9296 -81.7785 147.9318 48.1407 -60.0111 62.5682 -54.4595 -38.6325 -131.4261 104.0959 80.7562 -12.0374 -136.5154 -93.6679 43.2674 139.5355 -83.5292 57.808 -48.4153 -63.8195 44.9591 159.9011 163.2456 25.2997 55.1778 -82.7681 73.5774 -140.5862 -52.2095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0177526798 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:.7561,-1.5513,-2.0139;1.0271,-1.5454,-2.9328;-.1134,-1.1111,-1.9926;1.5767,1.0917,-.6468;-2.3873,-.8678,.7318;-2.1809,-1.7841,.9243;-.0297,2.0341,-.5406;-.2694,1.8222,.3704;-1.7939,-.3327,1.3068;-.6143,1.4758,-1.0715;2.2218,.3628,-.5656;1.8245,-.3613,-1.0832;-1.6098,-.1479,-1.6848;-1.9675,-.4453,-.8087;-2.3584,-.0702,-2.2782;1.8458,-.2713,1.9382;2.0977,-.0335,.9987;1.9996,-1.2137,2.0204;-.5883,.609,2.053;-.7222,1.0593,2.8884;.3395,.2323,2.069; 0.000000 0.958098 0.000000 0.974793 1.540584 0.000000 3.086658 3.532992 3.085420 0.000000 4.229287 5.054411 3.557035 4.631882 0.000000 4.160821 5.022460 3.638075 4.985805 0.958751 0.000000 3.955032 4.433033 3.465106 1.865453 3.949522 4.620823 0.000000 4.256362 4.892136 3.769914 2.230847 3.442751 4.118971 0.965610 0.000000 4.360536 5.234815 3.783682 4.148106 0.984475 1.550097 3.482385 2.800782 0.000000 3.453891 3.909813 2.791312 2.264642 3.447987 4.130940 0.967056 1.522534 3.212278 0.000000 2.812375 3.266831 3.108331 0.976672 4.943851 5.119797 2.804036 3.035093 4.485005 3.088371 0.000000 1.850271 2.336403 2.268137 1.537228 4.614129 4.700749 3.077356 3.356356 4.336552 3.053354 0.974771 0.000000 2.770372 3.234766 1.805979 3.573191 2.638781 3.132210 2.926868 3.146699 3.002995 2.000883 4.024180 3.493051 0.000000 3.177048 3.832753 2.298412 3.866574 1.651676 2.200258 3.158208 3.068465 2.125631 2.364549 4.273453 3.802854 0.991983 0.000000 3.458815 3.750538 2.490977 4.415480 3.114042 3.636576 3.587431 3.867816 3.638653 2.624510 4.908994 4.359934 0.958417 1.566148 0.000000 4.294741 5.101032 4.471592 2.934728 4.441899 4.419357 3.869982 3.363724 3.694544 4.261814 2.610108 3.022861 5.008235 4.702901 5.957646 0.000000 3.630318 4.346131 3.872744 2.060376 4.569773 4.623469 3.342146 3.072671 3.915217 3.730785 1.618491 2.125216 4.578161 4.467931 5.531362 1.001363 0.000000 4.235061 5.058677 4.536489 3.550767 4.585302 4.359252 4.607054 4.133695 3.959272 4.860680 3.036848 3.223327 5.281300 4.932789 6.227160 0.958419 1.564141 0.000000 4.797194 5.666465 4.421619 3.494187 2.676340 3.088222 3.011581 2.098678 1.702005 3.242593 3.848904 4.074144 3.948041 3.347055 4.727896 2.590933 2.956162 3.165522 0.000000 5.747327 6.612880 5.376309 4.217073 3.337201 3.751016 3.631506 2.669653 2.363725 3.983184 4.591489 4.927162 4.812352 4.181233 5.535853 3.044273 3.566034 3.650711 0.958411 0.000000 4.474884 5.352695 4.301924 3.105676 3.230130 3.424691 3.192623 2.404913 2.334805 3.509838 3.240580 3.534719 4.246786 3.750013 5.125222 1.593655 2.075477 2.202121 1.001461 1.575516 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:1.1598,-2.0927,-1.1192;1.5953,-2.9246,-.9288;1.6646,-1.4138,-.6349;-.893,-1.4373,1.0908;1.3512,2.1232,-.8432;1.2639,2.0121,-1.7915;-.0326,-.1225,2.0962;-.4422,.6594,1.7049;.4324,2.1607,-.4918;.8547,-.138,1.7119;-1.2508,-1.9167,.3187;-.4698,-2.0736,-.243;2.306,-.0344,.3384;2.0206,.7977,-.1201;3.22,.0914,.5979;-2.5644,.0262,-.8268;-2.1493,-.7814,-.4049;-2.5343,-.1272,-1.7724;-1.1163,1.9272,.1743;-1.6851,2.6527,.4364;-1.7006,1.2398,-.2606; 1.1791515 1.0997350 0.8107844 -19.14568 -19.14202 -19.14100 -19.13125 -19.12553 -19.11408 -19.10574 -1.04643 -1.03566 -1.02817 -1.01983 -1.01345 -1.00785 -0.99009 -0.56662 -0.56063 -0.55729 -0.54544 -0.53805 -0.52529 -0.51701 -0.45453 -0.43491 -0.41844 -0.40104 -0.39495 -0.39264 -0.37021 -0.34418 -0.34015 -0.33933 -0.32841 -0.32384 -0.31260 -0.30066 -0.01057 0.02130 0.03502 0.04398 0.05304 0.07625 0.10364 0.10641 0.11426 0.11602 0.13039 0.13823 0.14328 0.15172 0.15618 0.16824 0.17527 0.18196 0.18919 0.20988 0.21375 0.21719 0.22629 0.23295 0.23391 0.24175 0.25292 0.25700 0.26221 0.26959 0.27275 0.28089 0.29103 0.30411 0.31492 0.33996 0.34154 0.35900 0.38085 0.42417 0.43543 0.47768 0.47929 0.49995 0.51286 0.52540 0.53333 0.55162 0.56142 0.57773 0.58162 0.59438 0.60948 0.63479 0.63996 0.65084 0.91980 0.92450 0.92640 0.94008 0.95963 0.97859 0.98385 0.99029 1.00664 1.02054 1.02786 1.03749 1.04755 1.05582 1.06431 1.07906 1.08567 1.08685 1.09586 1.10826 1.11861 1.21443 1.24005 1.25041 1.25466 1.26519 1.27477 1.28172 1.31667 1.33164 1.34305 1.35638 1.38596 1.39867 1.40583 1.41176 1.43954 1.46318 1.47736 1.49723 1.53267 1.53990 1.57157 1.58215 1.59461 1.61809 1.64045 1.66846 1.67108 1.68794 1.71298 1.74971 1.75867 1.79839 1.80530 1.84456 2.00007 2.01566 2.01761 2.03204 2.04210 2.14650 2.21270 2.26011 2.28799 2.30730 2.31638 2.34373 2.34826 2.42904 2.48257 2.49112 2.55026 2.56999 2.57333 2.62796 2.66482 2.67189 2.70723 2.71508 2.76769 2.78625 2.79602 2.80582 3.05501 3.08384 3.08717 3.09761 3.11122 3.12505 3.13530 3.14631 3.15060 3.15711 3.16888 3.17802 3.18637 3.24054 3.28905 3.29353 3.30530 3.32220 3.33172 3.36414 3.37237 3.64026 3.65354 3.69605 3.72265 3.72740 3.74750 3.77919 3.87622 3.88483 3.90174 3.90743 3.92382 3.92999 3.94977 4.97174 4.98761 4.99348 4.99986 5.00789 5.02888 5.05447 5.34891 5.36782 5.38210 5.39389 5.42258 5.45364 5.50335 5.65543 5.65721 5.66675 5.67902 5.69965 5.71863 5.73031 49.85866 49.88628 49.89291 49.91064 49.92098 49.92640 49.96086 1-A. 2.6494 1.8232 -2.5402 4.0982 -42.1227 -44.6324 -49.0149 -10.4560 3.7079 0.5204 3.1340 0.6242 -3.7582 -10.4560 3.7079 0.5204 50.7717 -3.5409 -31.8437 1.5422 2.6125 2.9660 -6.2781 13.7635 -1.7849 -7.2942 -725.5642 -652.5022 -381.0425 -38.1647 31.3177 -136.2805 35.8302 20.4363 -22.8787 -231.6370 -156.0513 -169.2047 14.9553 -7.9545 11.9707 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:.7654,-1.4619,-2.1938;.9759,-1.6079,-3.1203;-.1186,-1.0464,-2.1762;1.5932,1.0276,-.6204;-2.3441,-.8896,.7282;-2.2383,-1.8039,1.0065;-.038,1.9361,-.4997;-.3134,1.7288,.4079;-1.7704,-.3525,1.3195;-.6358,1.413,-1.0578;2.2421,.2981,-.5466;1.8809,-.3866,-1.1401;-1.6562,-.1303,-1.7514;-1.9901,-.4699,-.8838;-2.4252,-.0017,-2.3144;1.8598,-.2551,2.015;2.1117,-.1123,1.0592;2.2048,-1.1127,2.2757;-.5998,.6962,2.0964;-.7622,1.182,2.9104;.3118,.3005,2.1682; 0.000000 0.961286 0.000000 0.976934 1.550623 0.000000 3.059218 3.684674 3.106839 0.000000 4.305161 5.133143 3.662384 4.582156 0.000000 4.402433 5.234554 3.898341 5.034340 0.961553 0.000000 3.881041 4.522836 3.422425 1.871007 3.848403 4.593219 0.000000 4.255980 5.024348 3.797024 2.276841 3.328969 4.067356 0.970806 0.000000 4.472601 5.369348 3.928100 4.120815 0.983484 1.556745 3.398252 2.699154 0.000000 3.393927 3.997111 2.750784 2.303913 3.377836 4.144599 0.970876 1.533609 3.171065 0.000000 2.827017 3.443933 3.168067 0.979154 4.906014 5.187018 2.807882 3.080349 4.472765 3.128341 0.000000 1.873731 2.496366 2.346649 1.533963 4.646898 4.856384 3.080187 3.418514 4.402535 3.094974 0.975557 0.000000 2.798769 3.314379 1.839564 3.630230 2.682881 3.278054 2.907880 3.149908 3.081005 1.975878 4.102720 3.598671 0.000000 3.208260 3.885102 2.346327 3.892517 1.702943 2.326921 3.122044 3.051872 2.217343 2.325841 4.314548 3.880340 0.989659 0.000000 3.511008 3.846708 2.535997 4.480722 3.170539 3.783047 3.570344 3.855539 3.709051 2.604301 4.999960 4.479954 0.961749 1.566892 0.000000 4.513128 5.383605 4.701785 2.943074 4.441967 4.495608 3.837526 3.352834 3.697483 4.295642 2.648381 3.157918 5.153996 4.824007 6.096698 0.000000 3.770406 4.582062 4.039149 2.095091 4.535151 4.667635 3.353735 3.113716 3.898189 3.789060 1.662534 2.228323 4.700738 4.552789 5.654858 0.998696 0.000000 4.708502 5.556286 5.022146 3.652707 4.810053 4.672226 4.693405 4.231335 4.158618 5.055692 3.155472 3.507077 5.664768 5.290806 6.613658 0.960474 1.577724 0.000000 4.992695 5.916565 4.639351 3.507077 2.725674 3.181681 2.931279 1.999815 1.753181 3.234816 3.901291 4.219125 4.074873 3.489185 4.824362 2.638386 3.013571 3.342145 0.000000 5.947857 6.868363 5.590534 4.247157 3.399357 3.836510 3.566793 2.600624 2.429388 3.976986 4.664567 5.084616 4.924818 4.316543 5.609410 3.121203 3.655377 3.804160 0.961772 0.000000 4.726440 5.661438 4.568774 3.153885 3.247064 3.504407 3.148837 2.351520 2.341365 3.541571 3.331133 3.725492 4.407023 3.899611 5.260840 1.651846 2.154108 2.364808 0.996307 1.575206 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:1.8068,-1.7922,-.9859;2.5274,-2.4263,-.9342;2.1244,-.9805,-.5446;-.4629,-1.6077,1.057;.6768,2.3617,-.9283;.5851,2.3406,-1.8853;.0176,-.0587,1.9901;-.5801,.6001,1.6013;-.216,2.1742,-.5609;.8907,.1665,1.63;-.679,-2.1904,.3004;.146,-2.2002,-.2202;2.2994,.6312,.3248;1.792,1.3136,-.1814;3.1186,1.0474,.6088;-2.5614,-.6755,-.7839;-1.8974,-1.3408,-.4464;-2.7643,-.9112,-1.6926;-1.6614,1.5847,.2372;-2.3818,2.1457,.5392;-2.0726,.7926,-.2057; 1.1789916 1.0756261 0.7718235 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.17D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.04234848e+00 7.17285027e-01 -9.99381832e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.002914087 0.000052946 0.003590741 0.000770492 -0.001220483 -0.003968796 -0.003460268 0.001146256 -0.000854243 -0.001015720 0.002232742 -0.001301332 -0.001246863 0.001210065 -0.001800931 -0.000247692 -0.003474227 0.001578898 0.003680299 0.001480793 -0.001011699 -0.002042564 -0.000786229 0.004198009 0.001061597 0.000358586 0.001678308 -0.002964192 -0.002104213 -0.002335393 0.002404931 0.000579025 0.000650736 -0.000578559 -0.001643813 -0.001554262 0.003890029 0.001476715 0.000049800 -0.001778313 -0.000350866 0.000554919 -0.002629141 0.000319373 -0.002232600 -0.000155837 0.001184149 0.001212581 0.001116102 -0.000731355 -0.000413567 0.001682996 -0.003149840 0.001033439 -0.001094157 0.001734734 -0.003237468 -0.000677709 0.001592405 0.003112570 0.000370483 0.000093234 0.001050289 0.004198009 0.001935241 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322272435053 -535.322273371759 -0.000000936706 -535.322273377617 -0.000000005857 -535.322273381183 -0.000000003566 -535.322273382039 -0.000000000856 -535.322273382028 0.000000000011 -535.322273382 6 5.336127143316e+02 -2.036236921815e+03 5.824333024966e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3726.900S Mon Apr 24 13:05:22 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 -0.663458 0.267023 0.388636 0.367737 -0.661438 0.263512 -0.619163 0.315540 0.418662 0.337009 -0.727102 0.387664 -0.768066 0.436821 0.296818 -0.699942 0.428597 0.266410 -0.788967 0.292710 0.460995 -0.00000 -19.14600 -19.14370 -19.14147 -19.12777 -19.12238 -19.10702 -19.09886 -1.04268 -1.03402 -1.02415 -1.01569 -1.00927 -0.99896 -0.98255 -0.56479 -0.56158 -0.55442 -0.54174 -0.53484 -0.51859 -0.50737 -0.45108 -0.43046 -0.41541 -0.39884 -0.39036 -0.38628 -0.36273 -0.34283 -0.33986 -0.33776 -0.32398 -0.31966 -0.30689 -0.29353 -0.00772 0.02096 0.03583 0.04634 0.05232 0.07985 0.10496 0.10783 0.11228 0.11962 0.12923 0.13922 0.14051 0.15257 0.16057 0.17150 0.17910 0.18578 0.18999 0.20971 0.21512 0.21900 0.22723 0.23295 0.23802 0.24190 0.25385 0.25719 0.26303 0.26782 0.27444 0.27905 0.28850 0.30112 0.30676 0.32374 0.32915 0.34197 0.38572 0.42775 0.43511 0.47753 0.49099 0.50140 0.51123 0.52422 0.53027 0.55509 0.56010 0.57761 0.58349 0.58987 0.61200 0.62983 0.63715 0.65491 0.92445 0.92835 0.93678 0.93862 0.96700 0.97845 0.99401 1.00464 1.00930 1.02498 1.03188 1.03248 1.04963 1.05119 1.06302 1.07572 1.07636 1.08990 1.09369 1.10743 1.12685 1.22093 1.24184 1.24479 1.26319 1.26983 1.27858 1.29201 1.31011 1.32385 1.34825 1.36270 1.37436 1.39096 1.40067 1.41447 1.42592 1.44776 1.46136 1.48228 1.52145 1.54145 1.56516 1.58006 1.59308 1.61196 1.63184 1.66097 1.68440 1.69353 1.70910 1.75744 1.76336 1.79326 1.80230 1.85467 2.00582 2.01713 2.01931 2.02249 2.03261 2.17275 2.21940 2.26635 2.28861 2.30092 2.30980 2.31894 2.32437 2.40526 2.46697 2.47943 2.48363 2.50110 2.51447 2.62084 2.65252 2.66253 2.68934 2.69913 2.74729 2.77443 2.78522 2.79618 3.05948 3.08463 3.09164 3.09928 3.11212 3.12454 3.13879 3.14190 3.14728 3.16216 3.16674 3.17933 3.18325 3.23685 3.28694 3.29217 3.30340 3.30642 3.32930 3.36159 3.37095 3.66569 3.67315 3.70192 3.70379 3.71677 3.73813 3.76655 3.87536 3.87957 3.89487 3.90479 3.91420 3.93273 3.94436 4.96406 4.97719 4.98159 5.00186 5.00510 5.02652 5.05748 5.35915 5.36500 5.37716 5.38569 5.42655 5.44551 5.50408 5.64041 5.64588 5.64606 5.66544 5.67469 5.70528 5.72872 49.85429 49.87917 49.88483 49.90166 49.91349 49.92869 49.95280 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 -0.657154 0.270686 0.376063 0.357111 -0.667283 0.270324 -0.642192 0.327650 0.410574 0.341044 -0.704493 0.382936 -0.746514 0.424279 0.297538 -0.710969 0.419714 0.277779 -0.764221 0.293279 0.443849 -0.00000 7.12448677e-01 1.10164718e+00 -1.12888893e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8109 2.8001 -2.8693 4.3992 -33.3725 -48.2241 -47.9898 -7.6706 4.1619 2.0968 9.8230 -5.0286 -4.7944 -7.6706 4.1619 2.0968 39.2466 4.5924 -31.7508 7.2165 10.6574 -0.4006 -10.0386 10.8954 -7.7833 -5.9055 -681.9321 -792.1591 -347.1839 -49.3932 32.5177 -97.2515 29.1434 24.3390 -19.1311 -183.3672 -157.6568 -152.3838 41.1842 -6.5705 16.3987 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3222734 6.548E-9 1.002E-5 -5.7423507,-3.9968543,9.739205,-2.5184763,2.22694,1.1549749 C01 [X(H14O7)] -1.2554185 -1.1801614 0.1635338 0.000002354 -0.000001074 -0.000009537 -0.000005291 0.000000255 0.000006608 0.000009986 0.000009515 0.000017402 -0.000004073 0.000012432 -0.000002652 -0.000002943 -0.000010300 0.000019370 -0.000000255 0.000005069 0.000000081 -0.000014091 0.000003817 -0.000001321 0.000012258 -0.000002894 -0.000010987 -0.000008502 -0.000002936 -0.000015463 0.000017236 -0.000016037 -0.000002875 -0.000011504 -0.000011709 0.000006339 -0.000002537 0.000006144 -0.000002664 -0.000010488 -0.000015368 -0.000019987 0.000011846 0.000007146 -0.000014789 -0.000004541 0.000014955 0.000019842 0.000004612 0.000005172 -0.000020402 0.000004413 -0.000001653 0.000017322 -0.000009990 0.000003432 0.000002288 0.000014880 0.000000862 0.000014712 -0.000004503 -0.000006126 -0.000005444 0.000001133 -0.000000701 0.000002158 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:.7654,-1.4619,-2.1938;.9759,-1.6079,-3.1203;-.1186,-1.0464,-2.1762;1.5932,1.0276,-.6204;-2.3441,-.8896,.7282;-2.2383,-1.8039,1.0065;-.038,1.9361,-.4997;-.3134,1.7288,.4079;-1.7704,-.3525,1.3195;-.6358,1.413,-1.0578;2.2421,.2981,-.5466;1.8809,-.3866,-1.1401;-1.6562,-.1303,-1.7514;-1.9901,-.4699,-.8838;-2.4252,-.0017,-2.3144;1.8598,-.2551,2.015;2.1117,-.1123,1.0592;2.2048,-1.1127,2.2757;-.5998,.6962,2.0964;-.7622,1.182,2.9104;.3118,.3005,2.1682; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF60 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:.7654,-1.4619,-2.1938;.9759,-1.6079,-3.1203;-.1186,-1.0464,-2.1762;1.5932,1.0276,-.6204;-2.3441,-.8896,.7282;-2.2383,-1.8039,1.0065;-.038,1.9361,-.4997;-.3134,1.7288,.4079;-1.7704,-.3525,1.3195;-.6358,1.413,-1.0578;2.2421,.2981,-.5466;1.8809,-.3866,-1.1401;-1.6562,-.1303,-1.7514;-1.9901,-.4699,-.8838;-2.4252,-.0017,-2.3144;1.8598,-.2551,2.015;2.1117,-.1123,1.0592;2.2048,-1.1127,2.2757;-.5998,.6962,2.0964;-.7622,1.182,2.9104;.3118,.3005,2.1682; Optimization 7H2O-solo/ CONF60 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/CONF60/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 3 4 4 5 5 5 7 7 9 10 11 11 13 13 16 16 16 19 19 2 3 12 13 7 11 6 9 14 8 10 19 13 12 17 14 15 17 18 21 20 21 0.9613 0.9769 1.8737 1.8396 1.871 0.9792 0.9616 0.9835 1.7029 0.9708 0.9709 1.7532 1.9759 0.9756 1.6625 0.9897 0.9617 0.9987 0.9605 1.6518 0.9618 0.9963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 7 6 6 9 4 4 8 7 4 4 12 3 3 3 10 10 14 17 17 18 9 9 20 1 1 1 4 5 5 5 7 7 7 10 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 12 12 11 9 14 14 8 10 10 13 12 17 17 10 14 15 14 15 15 18 21 21 20 21 21 106.2621 119.9213 106.5278 159.1818 106.325 119.0449 108.2567 101.7676 103.77 104.3403 160.166 103.3953 101.8153 112.6597 92.1974 108.2761 126.8555 97.7298 120.9276 106.8177 107.2628 106.086 127.7175 124.3595 113.907 107.1041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 1 5 11 16 1 5 1 5 11 16 3 9 12 14 17 21 3 9 12 14 17 21 13 19 11 13 16 19 13 19 11 13 16 19 4 1 9 7 5 1 4 1 9 7 5 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.8482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.6899 167.7239 170.177 171.1223 172.2356 187.6965 174.599 188.85 177.5357 187.5881 186.7521 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 2 2 2 12 12 12 11 11 7 7 6 6 6 9 9 9 6 6 14 14 4 8 7 7 7 4 4 12 12 17 17 18 18 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 10 10 10 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 13 13 7 7 11 11 13 13 13 13 13 13 19 19 19 19 10 10 13 13 13 16 16 16 16 19 19 19 19 4 17 4 17 10 14 15 10 14 15 8 10 12 17 3 10 15 3 10 15 20 21 20 21 13 13 3 14 15 18 21 18 21 9 20 9 20 100.0065 -155.5115 -18.0031 86.4789 -112.7553 149.5366 19.2469 15.9296 -81.7785 147.9318 48.1407 -60.0111 62.5682 -54.4595 -38.6325 -131.4261 104.0959 80.7562 -12.0374 -136.5154 -93.6679 43.2674 139.5355 -83.5292 57.808 -48.4153 -63.8195 44.9591 159.9011 163.2456 25.2997 55.1778 -82.7681 73.5774 -140.5862 -52.2095 93.6269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00045 0.00060 0.00091 0.00105 0.00171 0.00267 0.00314 0.00409 0.00419 0.00503 0.00558 0.00672 0.00780 0.00963 0.00983 0.01147 0.01242 0.01351 0.01360 0.01403 0.01586 0.01657 0.01711 0.01860 0.01976 0.02011 0.02065 0.02272 0.02310 0.02433 0.02650 0.02864 0.03140 0.04798 0.05243 0.05531 0.06230 0.06673 0.06939 0.08171 0.10703 0.15429 0.41398 0.41467 0.44358 0.44718 0.45567 0.45894 0.48019 0.49546 0.49883 0.54112 0.54147 0.54158 0.54222 0.54514 Angle between quadratic step and forces= 71.23 degrees. 1 2 3 0.00103468 0.00000302 0.00000000 0.00000476 0.00000117 0.00000117 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.81657 1.84614 3.54084 3.47627 3.53569 1.85033 1.81707 1.85852 3.21810 1.83456 1.83469 3.31303 3.73387 1.84353 3.14173 1.87018 1.81744 1.88726 1.81503 3.12154 1.81749 1.88275 1.85462 2.09302 1.85926 2.77825 1.85572 2.07773 1.88944 1.77618 1.81113 1.82108 2.79542 1.80459 1.77701 1.96628 1.60915 1.88977 2.21405 1.70571 2.11058 1.86432 1.87209 1.85155 2.22909 2.17048 1.98805 1.86932 2.94696 2.97910 2.92733 2.97015 2.98665 3.00608 3.27592 3.04733 3.29605 3.09858 3.27403 3.25944 1.74544 -2.71419 -0.31421 1.50934 -1.96795 2.60991 0.33592 0.27802 -1.42730 2.58190 0.84021 -1.04739 1.09202 -0.95050 -0.67426 -2.29382 1.81682 1.40946 -0.21009 -2.38264 -1.63481 0.75516 2.43535 -1.45786 1.00894 -0.84501 -1.11386 0.78468 2.79080 2.84917 0.44156 0.96303 -1.44458 1.28417 -2.45369 -0.91123 1.63410 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00009 0.00009 -0.00022 0.00002 -0.00001 -0.00003 0.00041 -0.00003 0.00003 0.00026 -0.00135 -0.00002 0.00012 -0.00006 -0.00002 -0.00005 0.00000 -0.00026 -0.00001 0.00003 -0.00005 0.00099 0.00049 -0.00073 0.00002 0.00027 -0.00054 -0.00064 -0.00053 -0.00008 0.00198 -0.00008 0.00043 0.00021 -0.00156 -0.00019 0.00305 0.00038 -0.00230 -0.00002 -0.00004 -0.00023 -0.00142 -0.00078 0.00077 0.00004 0.00027 0.00048 -0.00034 -0.00008 -0.00026 0.00013 0.00013 0.00003 -0.00018 0.00007 -0.00001 -0.00010 0.00085 0.00128 -0.00016 0.00028 -0.00204 -0.00203 -0.00501 -0.00033 -0.00032 -0.00330 0.00191 0.00236 -0.00154 -0.00190 -0.00074 0.00081 0.00331 -0.00098 0.00057 0.00307 0.00003 0.00012 -0.00014 -0.00004 0.00449 0.00539 -0.00449 -0.00490 -0.00563 -0.00148 0.00074 -0.00162 0.00060 0.00004 -0.00025 0.00167 0.00137 -0.00002 -0.00005 -0.00009 0.00009 -0.00022 0.00002 -0.00001 -0.00003 0.00041 -0.00003 0.00003 0.00026 -0.00135 -0.00002 0.00012 -0.00006 -0.00002 -0.00005 0.00000 -0.00026 -0.00001 0.00003 -0.00005 0.00099 0.00049 -0.00073 0.00002 0.00027 -0.00054 -0.00064 -0.00052 -0.00008 0.00198 -0.00008 0.00043 0.00021 -0.00156 -0.00019 0.00305 0.00038 -0.00229 -0.00003 -0.00004 -0.00023 -0.00142 -0.00078 0.00077 0.00004 0.00027 0.00048 -0.00034 -0.00008 -0.00026 0.00013 0.00013 0.00003 -0.00018 0.00007 -0.00001 -0.00010 0.00085 0.00128 -0.00016 0.00028 -0.00204 -0.00203 -0.00502 -0.00033 -0.00032 -0.00330 0.00191 0.00236 -0.00153 -0.00190 -0.00074 0.00081 0.00331 -0.00098 0.00057 0.00307 0.00003 0.00012 -0.00014 -0.00004 0.00449 0.00539 -0.00449 -0.00490 -0.00564 -0.00148 0.00074 -0.00162 0.00060 0.00004 -0.00025 0.00167 0.00137 1.81655 1.84609 3.54075 3.47636 3.53547 1.85035 1.81706 1.85849 3.21850 1.83453 1.83472 3.31330 3.73252 1.84352 3.14185 1.87013 1.81742 1.88721 1.81503 3.12128 1.81747 1.88278 1.85458 2.09402 1.85975 2.77751 1.85574 2.07800 1.88889 1.77554 1.81060 1.82100 2.79740 1.80451 1.77744 1.96650 1.60759 1.88958 2.21709 1.70609 2.10829 1.86430 1.87204 1.85132 2.22767 2.16970 1.98882 1.86936 2.94723 2.97958 2.92699 2.97007 2.98639 3.00621 3.27605 3.04736 3.29588 3.09865 3.27402 3.25934 1.74629 -2.71290 -0.31438 1.50962 -1.97000 2.60788 0.33091 0.27769 -1.42762 2.57859 0.84213 -1.04503 1.09049 -0.95240 -0.67501 -2.29301 1.82012 1.40848 -0.20952 -2.37958 -1.63479 0.75528 2.43522 -1.45790 1.01343 -0.83962 -1.11835 0.77978 2.78516 2.84769 0.44230 0.96141 -1.44398 1.28421 -2.45395 -0.90956 1.63547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.005330 0.001037 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.629853e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 384.8858979527 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) -0.0172663485 0.000000 0.961286 0.000000 0.976934 1.550623 0.000000 3.059218 3.684674 3.106839 0.000000 4.305161 5.133143 3.662384 4.582156 0.000000 4.402433 5.234554 3.898341 5.034340 0.961553 0.000000 3.881041 4.522836 3.422425 1.871007 3.848403 4.593219 0.000000 4.255980 5.024348 3.797024 2.276841 3.328969 4.067356 0.970806 0.000000 4.472601 5.369348 3.928100 4.120815 0.983484 1.556745 3.398252 2.699154 0.000000 3.393927 3.997111 2.750784 2.303913 3.377836 4.144599 0.970876 1.533609 3.171065 0.000000 2.827017 3.443933 3.168067 0.979154 4.906014 5.187018 2.807882 3.080349 4.472765 3.128341 0.000000 1.873731 2.496366 2.346649 1.533963 4.646898 4.856384 3.080187 3.418514 4.402535 3.094974 0.975557 0.000000 2.798769 3.314379 1.839564 3.630230 2.682881 3.278054 2.907880 3.149908 3.081005 1.975878 4.102720 3.598671 0.000000 3.208260 3.885102 2.346327 3.892517 1.702943 2.326921 3.122044 3.051872 2.217343 2.325841 4.314548 3.880340 0.989659 0.000000 3.511008 3.846708 2.535997 4.480722 3.170539 3.783047 3.570344 3.855539 3.709051 2.604301 4.999960 4.479954 0.961749 1.566892 0.000000 4.513128 5.383605 4.701785 2.943074 4.441967 4.495608 3.837526 3.352834 3.697483 4.295642 2.648381 3.157918 5.153996 4.824007 6.096698 0.000000 3.770406 4.582062 4.039149 2.095091 4.535151 4.667635 3.353735 3.113716 3.898189 3.789060 1.662534 2.228323 4.700738 4.552789 5.654858 0.998696 0.000000 4.708502 5.556286 5.022146 3.652707 4.810053 4.672226 4.693405 4.231335 4.158618 5.055692 3.155472 3.507077 5.664768 5.290806 6.613658 0.960474 1.577724 0.000000 4.992695 5.916565 4.639351 3.507077 2.725674 3.181681 2.931279 1.999815 1.753181 3.234816 3.901291 4.219125 4.074873 3.489185 4.824362 2.638386 3.013571 3.342145 0.000000 5.947857 6.868363 5.590534 4.247157 3.399357 3.836510 3.566793 2.600624 2.429388 3.976986 4.664567 5.084616 4.924818 4.316543 5.609410 3.121203 3.655377 3.804160 0.961772 0.000000 4.726440 5.661438 4.568774 3.153885 3.247064 3.504407 3.148837 2.351520 2.341365 3.541571 3.331133 3.725492 4.407023 3.899611 5.260840 1.651846 2.154108 2.364808 0.996307 1.575206 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:1.8068,-1.7922,-.9859;2.5274,-2.4263,-.9342;2.1244,-.9805,-.5446;-.4629,-1.6077,1.057;.6768,2.3617,-.9283;.5851,2.3406,-1.8853;.0176,-.0587,1.9901;-.5801,.6001,1.6013;-.216,2.1742,-.5609;.8907,.1665,1.63;-.679,-2.1904,.3004;.146,-2.2002,-.2202;2.2994,.6312,.3248;1.792,1.3136,-.1814;3.1186,1.0474,.6088;-2.5614,-.6755,-.7839;-1.8974,-1.3408,-.4464;-2.7643,-.9112,-1.6926;-1.6614,1.5847,.2372;-2.3818,2.1457,.5392;-2.0726,.7926,-.2057; 1.1789916 1.0756261 0.7718235 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.17D-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 -535.322273382035 -535.322273382 1 5.336127133559e+02 -2.036236921068e+03 5.824333027263e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.05D+01 1.05D+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= 1.41D+00 2.49D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.17D-02 1.38D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.40D-05 6.57D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.07D-08 2.01D-05. 37 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.99D-11 5.55D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.77D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 355 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.047 -0.976 62.535 0.996 0.605 57.289 74.133 -1.578 70.977 1.356 1.310 69.397 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1714.300S Mon Apr 24 13:08:58 2023 -19.14600 -19.14370 -19.14147 -19.12777 -19.12238 -19.10702 -19.09886 -1.04268 -1.03402 -1.02415 -1.01569 -1.00927 -0.99896 -0.98255 -0.56479 -0.56158 -0.55442 -0.54174 -0.53484 -0.51859 -0.50737 -0.45108 -0.43046 -0.41541 -0.39884 -0.39036 -0.38628 -0.36273 -0.34283 -0.33986 -0.33776 -0.32398 -0.31966 -0.30689 -0.29353 -0.00772 0.02096 0.03583 0.04634 0.05232 0.07985 0.10496 0.10783 0.11228 0.11962 0.12923 0.13922 0.14051 0.15257 0.16057 0.17150 0.17910 0.18578 0.18999 0.20971 0.21512 0.21900 0.22723 0.23295 0.23802 0.24190 0.25385 0.25719 0.26303 0.26782 0.27444 0.27905 0.28850 0.30112 0.30676 0.32374 0.32915 0.34197 0.38572 0.42775 0.43511 0.47753 0.49099 0.50140 0.51123 0.52422 0.53027 0.55509 0.56010 0.57761 0.58349 0.58987 0.61200 0.62983 0.63715 0.65491 0.92445 0.92835 0.93678 0.93862 0.96700 0.97845 0.99401 1.00464 1.00930 1.02498 1.03188 1.03248 1.04963 1.05119 1.06302 1.07572 1.07636 1.08990 1.09369 1.10743 1.12685 1.22093 1.24184 1.24479 1.26319 1.26983 1.27858 1.29201 1.31011 1.32385 1.34825 1.36270 1.37436 1.39096 1.40067 1.41447 1.42592 1.44776 1.46136 1.48228 1.52145 1.54145 1.56516 1.58006 1.59308 1.61196 1.63184 1.66097 1.68440 1.69353 1.70910 1.75744 1.76336 1.79326 1.80230 1.85467 2.00582 2.01713 2.01931 2.02249 2.03261 2.17275 2.21940 2.26635 2.28861 2.30092 2.30980 2.31894 2.32437 2.40526 2.46697 2.47943 2.48363 2.50110 2.51447 2.62084 2.65252 2.66253 2.68934 2.69913 2.74729 2.77443 2.78522 2.79618 3.05948 3.08463 3.09164 3.09928 3.11212 3.12454 3.13879 3.14190 3.14728 3.16216 3.16674 3.17933 3.18325 3.23685 3.28694 3.29217 3.30340 3.30642 3.32930 3.36159 3.37095 3.66569 3.67315 3.70192 3.70379 3.71677 3.73813 3.76655 3.87536 3.87957 3.89487 3.90479 3.91420 3.93273 3.94436 4.96406 4.97719 4.98159 5.00186 5.00510 5.02652 5.05748 5.35915 5.36500 5.37716 5.38569 5.42655 5.44551 5.50408 5.64041 5.64588 5.64606 5.66544 5.67469 5.70528 5.72872 49.85429 49.87917 49.88483 49.90166 49.91349 49.92869 49.95280 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 -0.657154 0.270686 0.376063 0.357111 -0.667282 0.270324 -0.642192 0.327650 0.410573 0.341044 -0.704493 0.382936 -0.746514 0.424279 0.297538 -0.710969 0.419714 0.277779 -0.764221 0.293279 0.443849 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 -0.010405 0.013615 0.026502 0.035554 -0.024697 -0.013476 -0.027093 0.00000 7.12448447e-01 1.10164760e+00 -1.12888883e+00 6.50471614e+01 -9.75849639e-01 6.25353877e+01 9.96448016e-01 6.05217885e-01 5.72891448e+01 -4.9763 -3.5027 -1.7743 -0.0012 -0.0011 -0.0004 32.6160 41.0615 55.6440 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 32.6035 41.0597 55.6430 71.7961 78.4797 103.4082 159.8808 170.8590 190.8494 205.9189 213.6971 219.6441 225.5123 231.0181 267.1894 281.6129 296.1425 304.4812 317.2757 336.7042 400.0511 435.1606 474.3469 505.6051 515.6477 541.6008 583.3620 632.3107 697.5580 709.2344 749.2522 831.0622 861.4458 944.4052 971.9632 1029.7674 1632.7103 1649.3985 1655.4465 1671.4265 1694.8929 1710.7338 1737.8136 3121.3679 3245.8488 3325.2098 3471.0659 3547.0259 3573.5015 3632.8470 3683.2720 3739.3960 3880.0877 3881.0061 3883.6480 3888.2946 3894.6590 4.5199 4.9555 4.4491 6.5434 6.2619 7.0474 5.8226 4.5493 4.1802 2.4075 1.2777 2.5466 2.5302 5.8782 1.3065 1.8563 2.9205 2.0020 1.7672 1.8449 1.0814 1.0493 1.0342 1.0568 1.0451 1.0739 1.0833 1.0585 1.0602 1.0591 1.0442 1.0639 1.0512 1.0665 1.0421 1.0498 1.0779 1.0738 1.0742 1.0740 1.0711 1.0654 1.0669 1.0698 1.0656 1.0656 1.0624 1.0626 1.0568 1.0681 1.0475 1.0825 1.0661 1.0666 1.0675 1.0693 1.0663 0.0028 0.0049 0.0081 0.0199 0.0227 0.0444 0.0877 0.0782 0.0897 0.0601 0.0344 0.0724 0.0758 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0.124525e+01 0.095255 0.219333 21 0.116969e+01 0.068071 0.156739 22 0.113955e+01 0.056735 0.130636 23 0.111280e+01 0.046416 0.106876 24 0.109549e+01 0.039610 0.091206 25 0.109057e+01 0.037653 0.086699 26 0.107906e+01 0.033047 0.076094 27 0.106371e+01 0.026825 0.061766 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.877249e+06 5.943123 13.684546 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8109 2.8001 -2.8693 4.3992 -33.3725 -48.2241 -47.9898 -7.6706 4.1619 2.0968 9.8230 -5.0286 -4.7944 -7.6706 4.1619 2.0968 39.2465 4.5924 -31.7508 7.2165 10.6574 -0.4006 -10.0386 10.8954 -7.7833 -5.9055 -681.9320 -792.1591 -347.1839 -49.3932 32.5177 -97.2515 29.1434 24.3390 -19.1311 -183.3672 -157.6568 -152.3838 41.1842 -6.5705 16.3987 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3222734 2.509E-9 1.002E-5 0.1758887 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.7654,-1.4619,-2.1938;.9759,-1.6079,-3.1203;-.1186,-1.0464,-2.1762;1.5932,1.0276,-.6204;-2.3441,-.8896,.7282;-2.2383,-1.8039,1.0065;-.038,1.9361,-.4997;-.3134,1.7288,.4079;-1.7704,-.3525,1.3195;-.6358,1.413,-1.0578;2.2421,.2981,-.5466;1.8809,-.3866,-1.1401;-1.6562,-.1303,-1.7514;-1.9901,-.4699,-.8838;-2.4252,-.0017,-2.3144;1.8598,-.2551,2.015;2.1117,-.1123,1.0592;2.2048,-1.1127,2.2757;-.5998,.6962,2.0964;-.7622,1.182,2.9104;.3118,.3005,2.1682; 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:.7654,-1.4619,-2.1938;.9759,-1.6079,-3.1203;-.1186,-1.0464,-2.1762;1.5932,1.0276,-.6204;-2.3441,-.8896,.7282;-2.2383,-1.8039,1.0065;-.038,1.9361,-.4997;-.3134,1.7288,.4079;-1.7704,-.3525,1.3195;-.6358,1.413,-1.0578;2.2421,.2981,-.5466;1.8809,-.3866,-1.1401;-1.6562,-.1303,-1.7514;-1.9901,-.4699,-.8838;-2.4252,-.0017,-2.3144;1.8598,-.2551,2.015;2.1117,-.1123,1.0592;2.2048,-1.1127,2.2757;-.5998,.6962,2.0964;-.7622,1.182,2.9104;.3118,.3005,2.1682; 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/ CONF60 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 35 384.8858979527 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) -0.0172663485 0.000000 0.961286 0.000000 0.976934 1.550623 0.000000 3.059218 3.684674 3.106839 0.000000 4.305161 5.133143 3.662384 4.582156 0.000000 4.402433 5.234554 3.898341 5.034340 0.961553 0.000000 3.881041 4.522836 3.422425 1.871007 3.848403 4.593219 0.000000 4.255980 5.024348 3.797024 2.276841 3.328969 4.067356 0.970806 0.000000 4.472601 5.369348 3.928100 4.120815 0.983484 1.556745 3.398252 2.699154 0.000000 3.393927 3.997111 2.750784 2.303913 3.377836 4.144599 0.970876 1.533609 3.171065 0.000000 2.827017 3.443933 3.168067 0.979154 4.906014 5.187018 2.807882 3.080349 4.472765 3.128341 0.000000 1.873731 2.496366 2.346649 1.533963 4.646898 4.856384 3.080187 3.418514 4.402535 3.094974 0.975557 0.000000 2.798769 3.314379 1.839564 3.630230 2.682881 3.278054 2.907880 3.149908 3.081005 1.975878 4.102720 3.598671 0.000000 3.208260 3.885102 2.346327 3.892517 1.702943 2.326921 3.122044 3.051872 2.217343 2.325841 4.314548 3.880340 0.989659 0.000000 3.511008 3.846708 2.535997 4.480722 3.170539 3.783047 3.570344 3.855539 3.709051 2.604301 4.999960 4.479954 0.961749 1.566892 0.000000 4.513128 5.383605 4.701785 2.943074 4.441967 4.495608 3.837526 3.352834 3.697483 4.295642 2.648381 3.157918 5.153996 4.824007 6.096698 0.000000 3.770406 4.582062 4.039149 2.095091 4.535151 4.667635 3.353735 3.113716 3.898189 3.789060 1.662534 2.228323 4.700738 4.552789 5.654858 0.998696 0.000000 4.708502 5.556286 5.022146 3.652707 4.810053 4.672226 4.693405 4.231335 4.158618 5.055692 3.155472 3.507077 5.664768 5.290806 6.613658 0.960474 1.577724 0.000000 4.992695 5.916565 4.639351 3.507077 2.725674 3.181681 2.931279 1.999815 1.753181 3.234816 3.901291 4.219125 4.074873 3.489185 4.824362 2.638386 3.013571 3.342145 0.000000 5.947857 6.868363 5.590534 4.247157 3.399357 3.836510 3.566793 2.600624 2.429388 3.976986 4.664567 5.084616 4.924818 4.316543 5.609410 3.121203 3.655377 3.804160 0.961772 0.000000 4.726440 5.661438 4.568774 3.153885 3.247064 3.504407 3.148837 2.351520 2.341365 3.541571 3.331133 3.725492 4.407023 3.899611 5.260840 1.651846 2.154108 2.364808 0.996307 1.575206 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:1.8068,-1.7922,-.9859;2.5274,-2.4263,-.9342;2.1244,-.9805,-.5446;-.4629,-1.6077,1.057;.6768,2.3617,-.9283;.5851,2.3406,-1.8853;.0176,-.0587,1.9901;-.5801,.6001,1.6013;-.216,2.1742,-.5609;.8907,.1665,1.63;-.679,-2.1904,.3004;.146,-2.2002,-.2202;2.2994,.6312,.3248;1.792,1.3136,-.1814;3.1186,1.0474,.6088;-2.5614,-.6755,-.7839;-1.8974,-1.3408,-.4464;-2.7643,-.9112,-1.6926;-1.6614,1.5847,.2372;-2.3818,2.1457,.5392;-2.0726,.7926,-.2057; 1.1789916 1.0756261 0.7718235 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.17D-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 -535.322273382046 -535.322273382 1 5.336127147060e+02 -2.036236922599e+03 5.824333029068e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT53.800S Mon Apr 24 13:09:06 2023 -19.14600 -19.14370 -19.14147 -19.12777 -19.12238 -19.10702 -19.09886 -1.04268 -1.03402 -1.02415 -1.01569 -1.00927 -0.99896 -0.98255 -0.56479 -0.56158 -0.55442 -0.54174 -0.53484 -0.51859 -0.50737 -0.45108 -0.43046 -0.41541 -0.39884 -0.39036 -0.38628 -0.36273 -0.34283 -0.33986 -0.33776 -0.32398 -0.31966 -0.30689 -0.29353 -0.00772 0.02096 0.03583 0.04634 0.05232 0.07985 0.10496 0.10783 0.11228 0.11962 0.12923 0.13922 0.14051 0.15257 0.16057 0.17150 0.17910 0.18578 0.18999 0.20971 0.21512 0.21900 0.22723 0.23295 0.23802 0.24190 0.25385 0.25719 0.26303 0.26782 0.27444 0.27905 0.28850 0.30112 0.30676 0.32374 0.32915 0.34197 0.38572 0.42775 0.43511 0.47753 0.49099 0.50140 0.51123 0.52422 0.53027 0.55509 0.56010 0.57761 0.58349 0.58987 0.61200 0.62983 0.63715 0.65491 0.92445 0.92835 0.93678 0.93862 0.96700 0.97845 0.99401 1.00464 1.00930 1.02498 1.03188 1.03248 1.04963 1.05119 1.06302 1.07572 1.07636 1.08990 1.09369 1.10743 1.12685 1.22093 1.24184 1.24479 1.26319 1.26983 1.27858 1.29201 1.31011 1.32385 1.34825 1.36270 1.37436 1.39096 1.40067 1.41447 1.42592 1.44776 1.46136 1.48228 1.52145 1.54145 1.56516 1.58006 1.59308 1.61196 1.63184 1.66097 1.68440 1.69353 1.70910 1.75744 1.76336 1.79326 1.80230 1.85467 2.00582 2.01713 2.01931 2.02249 2.03261 2.17275 2.21940 2.26635 2.28861 2.30092 2.30980 2.31894 2.32437 2.40526 2.46697 2.47943 2.48363 2.50110 2.51447 2.62084 2.65252 2.66253 2.68934 2.69913 2.74729 2.77443 2.78522 2.79618 3.05948 3.08463 3.09164 3.09928 3.11212 3.12454 3.13879 3.14190 3.14728 3.16216 3.16674 3.17933 3.18325 3.23685 3.28694 3.29217 3.30340 3.30642 3.32930 3.36159 3.37095 3.66569 3.67315 3.70192 3.70379 3.71677 3.73813 3.76655 3.87536 3.87957 3.89487 3.90479 3.91420 3.93273 3.94436 4.96406 4.97719 4.98159 5.00186 5.00510 5.02652 5.05748 5.35915 5.36500 5.37716 5.38569 5.42655 5.44551 5.50408 5.64041 5.64588 5.64606 5.66544 5.67469 5.70528 5.72872 49.85429 49.87917 49.88483 49.90166 49.91349 49.92869 49.95280 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 -0.657154 0.270686 0.376063 0.357111 -0.667283 0.270324 -0.642192 0.327650 0.410574 0.341044 -0.704493 0.382936 -0.746514 0.424279 0.297538 -0.710969 0.419714 0.277779 -0.764221 0.293279 0.443849 0.00000 1.8109 2.8001 -2.8693 4.3992 -33.3725 -48.2241 -47.9898 -7.6706 4.1619 2.0968 9.8230 -5.0286 -4.7944 -7.6706 4.1619 2.0968 39.2466 4.5924 -31.7508 7.2165 10.6574 -0.4006 -10.0386 10.8954 -7.7833 -5.9055 -681.9320 -792.1591 -347.1839 -49.3932 32.5177 -97.2515 29.1434 24.3390 -19.1311 -183.3672 -157.6568 -152.3838 41.1842 -6.5705 16.3987 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF60 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222734 RMSD=2.397e-09 Dipole=-1.2554185,-1.1801613,0.1635337 Quadrupole=-5.7423499,-3.9968553,9.7392052,-2.5184764,2.226939,1.1549746 PG=C01 [X(H14O7)] 0 0.7653971417 -1.4619355921 -2.1938079692 0 0.9758771001 -1.6078915321 -3.1203419807 0 -0.1185853201 -1.0464048056 -2.1762458145 0 1.5931729122 1.0276297294 -0.6203826399 0 -2.34407574 -0.8895618934 0.7281734606 0 -2.2383386536 -1.8038528116 1.0065173564 0 -0.0379924828 1.93614094 -0.4996655428 0 -0.3134101074 1.7288030197 0.407869964 0 -1.7703698284 -0.3524675519 1.319470375 0 -0.6357658967 1.4129640581 -1.0578347797 0 2.2421352416 0.2981482809 -0.5465749645 0 1.8808835522 -0.3866390523 -1.1401019879 0 -1.6562139965 -0.1303284092 -1.7513954239 0 -1.9900899673 -0.4698706741 -0.8838338683 0 -2.4252470635 -0.0016547989 -2.3144156251 0 1.8597997034 -0.2550756263 2.0150039365 0 2.1117017338 -0.1123477425 1.0591961578 0 2.2047784082 -1.1127205758 2.2756681871 0 -0.5997701137 0.6962273645 2.0963733302 0 -0.7622348171 1.181959428 2.9104214624 0 0.3117549304 0.3005134115 2.1682123622 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:.7654,-1.4619,-2.1938;.9759,-1.6079,-3.1203;-.1186,-1.0464,-2.1762;1.5932,1.0276,-.6204;-2.3441,-.8896,.7282;-2.2383,-1.8039,1.0065;-.038,1.9361,-.4997;-.3134,1.7288,.4079;-1.7704,-.3525,1.3195;-.6358,1.413,-1.0578;2.2421,.2981,-.5466;1.8809,-.3866,-1.1401;-1.6562,-.1303,-1.7514;-1.9901,-.4699,-.8838;-2.4252,-.0017,-2.3144;1.8598,-.2551,2.015;2.1117,-.1123,1.0592;2.2048,-1.1127,2.2757;-.5998,.6962,2.0964;-.7622,1.182,2.9104;.3118,.3005,2.1682; 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/ CONF60 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 35 384.8858979527 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) -0.0172663485 0.000000 0.961286 0.000000 0.976934 1.550623 0.000000 3.059218 3.684674 3.106839 0.000000 4.305161 5.133143 3.662384 4.582156 0.000000 4.402433 5.234554 3.898341 5.034340 0.961553 0.000000 3.881041 4.522836 3.422425 1.871007 3.848403 4.593219 0.000000 4.255980 5.024348 3.797024 2.276841 3.328969 4.067356 0.970806 0.000000 4.472601 5.369348 3.928100 4.120815 0.983484 1.556745 3.398252 2.699154 0.000000 3.393927 3.997111 2.750784 2.303913 3.377836 4.144599 0.970876 1.533609 3.171065 0.000000 2.827017 3.443933 3.168067 0.979154 4.906014 5.187018 2.807882 3.080349 4.472765 3.128341 0.000000 1.873731 2.496366 2.346649 1.533963 4.646898 4.856384 3.080187 3.418514 4.402535 3.094974 0.975557 0.000000 2.798769 3.314379 1.839564 3.630230 2.682881 3.278054 2.907880 3.149908 3.081005 1.975878 4.102720 3.598671 0.000000 3.208260 3.885102 2.346327 3.892517 1.702943 2.326921 3.122044 3.051872 2.217343 2.325841 4.314548 3.880340 0.989659 0.000000 3.511008 3.846708 2.535997 4.480722 3.170539 3.783047 3.570344 3.855539 3.709051 2.604301 4.999960 4.479954 0.961749 1.566892 0.000000 4.513128 5.383605 4.701785 2.943074 4.441967 4.495608 3.837526 3.352834 3.697483 4.295642 2.648381 3.157918 5.153996 4.824007 6.096698 0.000000 3.770406 4.582062 4.039149 2.095091 4.535151 4.667635 3.353735 3.113716 3.898189 3.789060 1.662534 2.228323 4.700738 4.552789 5.654858 0.998696 0.000000 4.708502 5.556286 5.022146 3.652707 4.810053 4.672226 4.693405 4.231335 4.158618 5.055692 3.155472 3.507077 5.664768 5.290806 6.613658 0.960474 1.577724 0.000000 4.992695 5.916565 4.639351 3.507077 2.725674 3.181681 2.931279 1.999815 1.753181 3.234816 3.901291 4.219125 4.074873 3.489185 4.824362 2.638386 3.013571 3.342145 0.000000 5.947857 6.868363 5.590534 4.247157 3.399357 3.836510 3.566793 2.600624 2.429388 3.976986 4.664567 5.084616 4.924818 4.316543 5.609410 3.121203 3.655377 3.804160 0.961772 0.000000 4.726440 5.661438 4.568774 3.153885 3.247064 3.504407 3.148837 2.351520 2.341365 3.541571 3.331133 3.725492 4.407023 3.899611 5.260840 1.651846 2.154108 2.364808 0.996307 1.575206 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:1.8068,-1.7922,-.9859;2.5274,-2.4263,-.9342;2.1244,-.9805,-.5446;-.4629,-1.6077,1.057;.6768,2.3617,-.9283;.5851,2.3406,-1.8853;.0176,-.0587,1.9901;-.5801,.6001,1.6013;-.216,2.1742,-.5609;.8907,.1665,1.63;-.679,-2.1904,.3004;.146,-2.2002,-.2202;2.2994,.6312,.3248;1.792,1.3136,-.1814;3.1186,1.0474,.6088;-2.5614,-.6755,-.7839;-1.8974,-1.3408,-.4464;-2.7643,-.9112,-1.6926;-1.6614,1.5847,.2372;-2.3818,2.1457,.5392;-2.0726,.7926,-.2057; 1.1789916 1.0756261 0.7718235 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 4.17D-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 -535.322273382046 -535.322273382 1 5.336127147060e+02 -2.036236922599e+03 5.824333029068e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.0267 176.45 0.0192 0.000 35 36 0.69470 -535.064048347 2 Singlet-A 7.3479 168.74 0.0282 0.000 34 36 0.69068 3 Singlet-A 7.6104 162.91 0.0116 0.000 32 37 -0.12554 33 36 0.65488 33 37 0.13375 33 38 -0.12250 4 Singlet-A 7.7562 159.85 0.0433 0.000 32 36 0.61164 32 37 -0.10840 32 38 -0.10957 33 37 -0.14677 35 37 0.22406 5 Singlet-A 7.8575 157.79 0.0029 0.000 32 36 -0.19787 35 37 0.65755 6 Singlet-A 7.9366 156.22 0.0385 0.000 30 36 0.25958 31 36 0.62064 31 38 0.13336 7 Singlet-A 8.0619 153.79 0.0974 0.000 29 36 -0.25483 29 37 -0.16758 30 36 0.56739 31 36 -0.21347 8 Singlet-A 8.0982 153.10 0.0662 0.000 29 36 0.59804 30 36 0.21289 30 37 -0.16368 31 36 -0.14938 31 37 0.11231 9 Singlet-A 8.1871 151.44 0.0113 0.000 34 37 0.65789 35 38 -0.12593 35 40 0.12788 10 Singlet-A 8.2004 151.19 0.0151 0.000 34 37 0.15666 34 38 -0.10362 35 38 0.64400 35 39 -0.11809 11 Singlet-A 8.3902 147.77 0.0151 0.000 32 36 0.14530 32 37 -0.18132 32 38 0.11650 33 36 -0.20333 33 37 0.50328 33 38 -0.26701 33 40 -0.17607 12 Singlet-A 8.5120 145.66 0.0176 0.000 32 36 0.13427 32 37 0.31071 32 38 0.16979 32 40 -0.18948 33 37 0.11800 33 38 0.16777 34 37 -0.10796 34 38 0.29372 35 38 0.19761 35 39 0.25488 35 40 0.17700 13 Singlet-A 8.5655 144.75 0.0053 0.000 32 36 -0.11371 32 37 -0.28693 32 38 -0.10381 33 37 -0.16204 33 38 -0.10613 35 39 0.55797 14 Singlet-A 8.6271 143.71 0.0071 0.000 28 36 -0.14821 32 37 -0.22058 33 37 -0.17610 33 38 -0.11409 34 38 0.50404 34 39 -0.12567 35 39 -0.26204 35 40 0.14600 15 Singlet-A 8.7002 142.51 0.0039 0.000 32 37 -0.17060 34 38 -0.29826 35 40 0.57176 16 Singlet-A 8.7887 141.07 0.0277 0.000 28 36 0.38245 32 37 -0.14191 32 38 -0.21728 33 37 0.19606 33 38 0.32598 33 39 -0.10763 33 40 0.14802 34 38 0.18382 34 39 0.15123 17 Singlet-A 8.7969 140.94 0.0068 0.000 28 36 0.39276 29 37 -0.16426 30 37 0.12855 31 37 -0.11801 32 37 0.22997 33 37 -0.19687 33 38 -0.26929 33 39 0.15738 35 40 0.15868 18 Singlet-A 8.8358 140.32 0.0081 0.000 28 36 0.23129 29 37 -0.20709 30 36 -0.11378 30 37 -0.15398 32 37 -0.22618 32 38 0.26337 32 39 -0.16375 32 40 -0.20086 33 37 -0.11365 33 38 0.13071 33 40 -0.15458 34 39 -0.14708 34 40 -0.11809 35 40 -0.22941 19 Singlet-A 8.9081 139.18 0.0026 0.000 29 36 -0.16217 31 37 0.58694 31 39 -0.14278 33 38 -0.12638 34 39 0.17751 20 Singlet-A 8.9245 138.93 0.0005 0.000 29 37 0.18856 30 37 0.21248 31 37 -0.13716 32 37 -0.17046 32 38 0.26263 34 39 0.45187 PT1523.100S Mon Apr 24 13:12:18 2023 -19.14600 -19.14370 -19.14147 -19.12777 -19.12238 -19.10702 -19.09886 -1.04268 -1.03402 -1.02415 -1.01569 -1.00927 -0.99896 -0.98255 -0.56479 -0.56158 -0.55442 -0.54174 -0.53484 -0.51859 -0.50737 -0.45108 -0.43046 -0.41541 -0.39884 -0.39036 -0.38628 -0.36273 -0.34283 -0.33986 -0.33776 -0.32398 -0.31966 -0.30689 -0.29353 -0.00772 0.02096 0.03583 0.04634 0.05232 0.07985 0.10496 0.10783 0.11228 0.11962 0.12923 0.13922 0.14051 0.15257 0.16057 0.17150 0.17910 0.18578 0.18999 0.20971 0.21512 0.21900 0.22723 0.23295 0.23802 0.24190 0.25385 0.25719 0.26303 0.26782 0.27444 0.27905 0.28850 0.30112 0.30676 0.32374 0.32915 0.34197 0.38572 0.42775 0.43511 0.47753 0.49099 0.50140 0.51123 0.52422 0.53027 0.55509 0.56010 0.57761 0.58349 0.58987 0.61200 0.62983 0.63715 0.65491 0.92445 0.92835 0.93678 0.93862 0.96700 0.97845 0.99401 1.00464 1.00930 1.02498 1.03188 1.03248 1.04963 1.05119 1.06302 1.07572 1.07636 1.08990 1.09369 1.10743 1.12685 1.22093 1.24184 1.24479 1.26319 1.26983 1.27858 1.29201 1.31011 1.32385 1.34825 1.36270 1.37436 1.39096 1.40067 1.41447 1.42592 1.44776 1.46136 1.48228 1.52145 1.54145 1.56516 1.58006 1.59308 1.61196 1.63184 1.66097 1.68440 1.69353 1.70910 1.75744 1.76336 1.79326 1.80230 1.85467 2.00582 2.01713 2.01931 2.02249 2.03261 2.17275 2.21940 2.26635 2.28861 2.30092 2.30980 2.31894 2.32437 2.40526 2.46697 2.47943 2.48363 2.50110 2.51447 2.62084 2.65252 2.66253 2.68934 2.69913 2.74729 2.77443 2.78522 2.79618 3.05948 3.08463 3.09164 3.09928 3.11212 3.12454 3.13879 3.14190 3.14728 3.16216 3.16674 3.17933 3.18325 3.23685 3.28694 3.29217 3.30340 3.30642 3.32930 3.36159 3.37095 3.66569 3.67315 3.70192 3.70379 3.71677 3.73813 3.76655 3.87536 3.87957 3.89487 3.90479 3.91420 3.93273 3.94436 4.96406 4.97719 4.98159 5.00186 5.00510 5.02652 5.05748 5.35915 5.36500 5.37716 5.38569 5.42655 5.44551 5.50408 5.64041 5.64588 5.64606 5.66544 5.67469 5.70528 5.72872 49.85429 49.87917 49.88483 49.90166 49.91349 49.92869 49.95280 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 -0.657154 0.270686 0.376063 0.357111 -0.667283 0.270324 -0.642192 0.327650 0.410574 0.341044 -0.704493 0.382936 -0.746514 0.424279 0.297538 -0.710969 0.419714 0.277779 -0.764221 0.293279 0.443849 -0.00000 1.8109 2.8001 -2.8693 4.3992 -33.3725 -48.2241 -47.9898 -7.6706 4.1619 2.0968 9.8230 -5.0286 -4.7944 -7.6706 4.1619 2.0968 39.2466 4.5924 -31.7508 7.2165 10.6574 -0.4006 -10.0386 10.8954 -7.7833 -5.9055 -681.9320 -792.1591 -347.1839 -49.3932 32.5177 -97.2515 29.1434 24.3390 -19.1311 -183.3672 -157.6568 -152.3838 41.1842 -6.5705 16.3987 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF60 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3222734 RMSD=2.397e-09 PG=C01 [X(H14O7)] 0 0.7653971417 -1.4619355921 -2.1938079692 0 0.9758771001 -1.6078915321 -3.1203419807 0 -0.1185853201 -1.0464048056 -2.1762458145 0 1.5931729122 1.0276297294 -0.6203826399 0 -2.34407574 -0.8895618934 0.7281734606 0 -2.2383386536 -1.8038528116 1.0065173564 0 -0.0379924828 1.93614094 -0.4996655428 0 -0.3134101074 1.7288030197 0.407869964 0 -1.7703698284 -0.3524675519 1.319470375 0 -0.6357658967 1.4129640581 -1.0578347797 0 2.2421352416 0.2981482809 -0.5465749645 0 1.8808835522 -0.3866390523 -1.1401019879 0 -1.6562139965 -0.1303284092 -1.7513954239 0 -1.9900899673 -0.4698706741 -0.8838338683 0 -2.4252470635 -0.0016547989 -2.3144156251 0 1.8597997034 -0.2550756263 2.0150039365 0 2.1117017338 -0.1123477425 1.0591961578 0 2.2047784082 -1.1127205758 2.2756681871 0 -0.5997701137 0.6962273645 2.0963733302 0 -0.7622348171 1.181959428 2.9104214624 0 0.3117549304 0.3005134115 2.1682123622 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:.7654,-1.4619,-2.1938;.9759,-1.6079,-3.1203;-.1186,-1.0464,-2.1762;1.5932,1.0276,-.6204;-2.3441,-.8896,.7282;-2.2383,-1.8039,1.0065;-.038,1.9361,-.4997;-.3134,1.7288,.4079;-1.7704,-.3525,1.3195;-.6358,1.413,-1.0578;2.2421,.2981,-.5466;1.8809,-.3866,-1.1401;-1.6562,-.1303,-1.7514;-1.9901,-.4699,-.8838;-2.4252,-.0017,-2.3144;1.8598,-.2551,2.015;2.1117,-.1123,1.0592;2.2048,-1.1127,2.2757;-.5998,.6962,2.0964;-.7622,1.182,2.9104;.3118,.3005,2.1682; 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/ CONF60 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 35 384.8858979527 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) -0.0172663485 0.000000 0.961286 0.000000 0.976934 1.550623 0.000000 3.059218 3.684674 3.106839 0.000000 4.305161 5.133143 3.662384 4.582156 0.000000 4.402433 5.234554 3.898341 5.034340 0.961553 0.000000 3.881041 4.522836 3.422425 1.871007 3.848403 4.593219 0.000000 4.255980 5.024348 3.797024 2.276841 3.328969 4.067356 0.970806 0.000000 4.472601 5.369348 3.928100 4.120815 0.983484 1.556745 3.398252 2.699154 0.000000 3.393927 3.997111 2.750784 2.303913 3.377836 4.144599 0.970876 1.533609 3.171065 0.000000 2.827017 3.443933 3.168067 0.979154 4.906014 5.187018 2.807882 3.080349 4.472765 3.128341 0.000000 1.873731 2.496366 2.346649 1.533963 4.646898 4.856384 3.080187 3.418514 4.402535 3.094974 0.975557 0.000000 2.798769 3.314379 1.839564 3.630230 2.682881 3.278054 2.907880 3.149908 3.081005 1.975878 4.102720 3.598671 0.000000 3.208260 3.885102 2.346327 3.892517 1.702943 2.326921 3.122044 3.051872 2.217343 2.325841 4.314548 3.880340 0.989659 0.000000 3.511008 3.846708 2.535997 4.480722 3.170539 3.783047 3.570344 3.855539 3.709051 2.604301 4.999960 4.479954 0.961749 1.566892 0.000000 4.513128 5.383605 4.701785 2.943074 4.441967 4.495608 3.837526 3.352834 3.697483 4.295642 2.648381 3.157918 5.153996 4.824007 6.096698 0.000000 3.770406 4.582062 4.039149 2.095091 4.535151 4.667635 3.353735 3.113716 3.898189 3.789060 1.662534 2.228323 4.700738 4.552789 5.654858 0.998696 0.000000 4.708502 5.556286 5.022146 3.652707 4.810053 4.672226 4.693405 4.231335 4.158618 5.055692 3.155472 3.507077 5.664768 5.290806 6.613658 0.960474 1.577724 0.000000 4.992695 5.916565 4.639351 3.507077 2.725674 3.181681 2.931279 1.999815 1.753181 3.234816 3.901291 4.219125 4.074873 3.489185 4.824362 2.638386 3.013571 3.342145 0.000000 5.947857 6.868363 5.590534 4.247157 3.399357 3.836510 3.566793 2.600624 2.429388 3.976986 4.664567 5.084616 4.924818 4.316543 5.609410 3.121203 3.655377 3.804160 0.961772 0.000000 4.726440 5.661438 4.568774 3.153885 3.247064 3.504407 3.148837 2.351520 2.341365 3.541571 3.331133 3.725492 4.407023 3.899611 5.260840 1.651846 2.154108 2.364808 0.996307 1.575206 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:1.8068,-1.7922,-.9859;2.5274,-2.4263,-.9342;2.1244,-.9805,-.5446;-.4629,-1.6077,1.057;.6768,2.3617,-.9283;.5851,2.3406,-1.8853;.0176,-.0587,1.9901;-.5801,.6001,1.6013;-.216,2.1742,-.5609;.8907,.1665,1.63;-.679,-2.1904,.3004;.146,-2.2002,-.2202;2.2994,.6312,.3248;1.792,1.3136,-.1814;3.1186,1.0474,.6088;-2.5614,-.6755,-.7839;-1.8974,-1.3408,-.4464;-2.7643,-.9112,-1.6926;-1.6614,1.5847,.2372;-2.3818,2.1457,.5392;-2.0726,.7926,-.2057; 1.1789916 1.0756261 0.7718235 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.74D-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 -535.327977677759 -535.344144977164 -0.016167299405 -535.344251252837 -0.000106275674 -535.344315963518 -0.000064710680 -535.344330794284 -0.000014830766 -535.344330988366 -0.000000194082 -535.344331052620 -0.000000064254 -535.344331056360 -0.000000003740 -535.344331056396 -0.000000000036 -535.344331056 9 5.335507215538e+02 -2.036311704519e+03 5.825480203046e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT513.799S Mon Apr 24 13:13:23 2023 -19.14399 -19.14183 -19.14014 -19.12676 -19.12140 -19.10692 -19.09866 -1.04003 -1.03137 -1.02160 -1.01320 -1.00710 -0.99708 -0.98081 -0.56189 -0.55885 -0.55187 -0.53930 -0.53261 -0.51688 -0.50592 -0.44984 -0.42912 -0.41508 -0.39852 -0.38974 -0.38635 -0.36304 -0.34155 -0.33880 -0.33704 -0.32358 -0.31921 -0.30697 -0.29395 -0.00790 0.02036 0.03531 0.04586 0.05148 0.07888 0.10483 0.10787 0.11230 0.11885 0.12898 0.13888 0.14014 0.15195 0.15904 0.17033 0.17761 0.18428 0.18899 0.20733 0.21249 0.21575 0.22398 0.22946 0.23181 0.23892 0.25104 0.25399 0.26133 0.26568 0.26866 0.27686 0.28531 0.29258 0.30461 0.31432 0.32092 0.33436 0.37164 0.41028 0.42214 0.45857 0.46635 0.47296 0.48350 0.48387 0.50211 0.51810 0.52604 0.53190 0.54181 0.54232 0.54865 0.55276 0.58010 0.59305 0.60238 0.62935 0.63753 0.66748 0.67562 0.68121 0.69479 0.71352 0.71450 0.72694 0.74241 0.75938 0.78654 0.79692 0.80675 0.81328 0.82294 0.82794 0.84682 0.85263 0.85478 0.87036 0.88724 0.89274 0.90343 0.91203 0.92207 0.92688 0.92897 0.94894 0.97038 0.97920 0.98653 0.98936 0.99291 1.00964 1.01549 1.03415 1.03520 1.04137 1.04897 1.05517 1.06194 1.07470 1.08753 1.09333 1.10088 1.12084 1.13287 1.14515 1.15541 1.16577 1.17505 1.18963 1.19223 1.20848 1.22189 1.22999 1.24507 1.25930 1.27410 1.27932 1.30785 1.31628 1.33351 1.34053 1.35832 1.36506 1.37328 1.39552 1.41817 1.42942 1.45113 1.46718 1.48786 1.50904 1.51923 1.52686 1.54364 1.56125 1.56448 1.58233 1.60643 1.62367 1.65241 1.66629 1.70072 1.71996 1.75419 1.78245 1.80394 1.83931 1.89541 1.94081 1.95955 2.02824 2.04559 2.05653 2.09580 2.14755 2.18356 2.19718 2.20060 2.24739 2.29880 2.68204 2.68885 2.69273 2.70661 2.73161 2.74673 2.75743 2.76356 2.81826 2.83337 2.89049 2.90532 2.94036 2.94893 3.07143 3.08952 3.13209 3.15663 3.17189 3.19442 3.19776 3.21824 3.22122 3.25149 3.26287 3.28563 3.30491 3.31412 3.33546 3.34839 3.36473 3.37957 3.38420 3.40367 3.41351 3.41702 3.43321 3.44282 3.44772 3.45897 3.47144 3.47995 3.50663 3.51946 3.52621 3.53678 3.55774 3.57113 3.61903 3.75310 3.77748 3.81207 3.82835 3.86569 3.92208 3.97256 3.98225 3.99756 4.00632 4.02574 4.03683 4.09263 4.11670 4.12791 4.14984 4.16200 4.18411 4.20258 4.24414 4.26250 4.28899 4.31683 4.33469 4.34337 4.36939 4.38552 4.39780 4.62515 4.62735 4.63619 4.63821 4.66265 4.72958 4.74996 4.80872 4.81278 4.83336 4.85071 4.86682 4.87292 4.89541 5.03692 5.07507 5.09120 5.10283 5.10482 5.11678 5.12531 5.16109 5.16887 5.17225 5.19135 5.20579 5.23556 5.24148 5.24853 5.26265 5.27358 5.29358 5.31228 5.31743 5.32537 5.33722 5.33942 5.37387 5.38482 5.40538 5.40602 5.42726 5.44073 5.46507 5.47780 5.48365 5.49206 5.49652 5.51180 5.54608 5.56123 5.57679 5.58085 5.59621 5.60635 5.61123 5.61270 5.62325 5.65951 5.67945 5.71864 5.73137 5.75588 5.76667 5.78190 5.78808 5.80771 5.83805 5.84914 5.90667 6.90815 6.93105 6.94692 6.96999 6.98460 6.98969 7.00567 7.00707 7.02597 7.05544 7.07195 7.08685 7.10192 7.14539 14.34710 14.35418 14.36158 14.36824 14.37274 14.38233 14.39455 14.39919 14.40430 14.40866 14.41479 14.42278 14.43282 14.44054 14.44486 14.45694 14.46556 14.46736 14.48050 14.49240 14.50266 14.65185 14.65790 14.66518 14.66961 14.67038 14.69793 14.70718 15.03416 15.04460 15.04889 15.05160 15.07469 15.10363 15.11147 49.98253 49.99538 50.00115 50.02546 50.03604 50.05914 50.07179 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 -0.656223 0.235486 0.402818 0.356535 -0.685617 0.230674 -0.619933 0.312063 0.447465 0.324404 -0.743770 0.393135 -0.718411 0.476393 0.252955 -0.722106 0.485893 0.225418 -0.736969 0.246604 0.493189 -0.00000 1.6854 2.6628 -2.6941 4.1460 -33.4924 -47.5837 -47.4273 -7.2154 3.9134 2.0397 9.3421 -4.7492 -4.5928 -7.2154 3.9134 2.0397 36.9067 4.2589 -30.1231 7.0442 10.4767 0.0453 -9.6755 9.9758 -7.6694 -5.6950 -681.2146 -781.9850 -340.8134 -46.9272 32.9073 -92.5900 28.7386 23.1520 -19.3913 -183.9226 -157.9699 -152.1736 40.2392 -8.0767 15.8192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF60 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3443311 RMSD=9.213e-09 Dipole=-1.1875932,-1.1059569,0.1648171 Quadrupole=-5.3914387,-3.8079461,9.1993848,-2.4002123,2.1392814,1.1363654 PG=C01 [X(H14O7)] 0 0.7653971417 -1.4619355921 -2.1938079692 0 0.9758771001 -1.6078915321 -3.1203419807 0 -0.1185853201 -1.0464048056 -2.1762458145 0 1.5931729122 1.0276297294 -0.6203826399 0 -2.34407574 -0.8895618934 0.7281734606 0 -2.2383386536 -1.8038528116 1.0065173564 0 -0.0379924828 1.93614094 -0.4996655428 0 -0.3134101074 1.7288030197 0.407869964 0 -1.7703698284 -0.3524675519 1.319470375 0 -0.6357658967 1.4129640581 -1.0578347797 0 2.2421352416 0.2981482809 -0.5465749645 0 1.8808835522 -0.3866390523 -1.1401019879 0 -1.6562139965 -0.1303284092 -1.7513954239 0 -1.9900899673 -0.4698706741 -0.8838338683 0 -2.4252470635 -0.0016547989 -2.3144156251 0 1.8597997034 -0.2550756263 2.0150039365 0 2.1117017338 -0.1123477425 1.0591961578 0 2.2047784082 -1.1127205758 2.2756681871 0 -0.5997701137 0.6962273645 2.0963733302 0 -0.7622348171 1.181959428 2.9104214624 0 0.3117549304 0.3005134115 2.1682123622