Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF91 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:.3589,2.9453,-.2665;-.3688,3.449,.1003;-.0401,2.3369,-.9114;2.1069,-.6208,-1.9531;-2.4019,-.1118,-.0857;-1.8239,-.483,.6518;-.7812,-.944,1.7371;-.0653,-.2745,1.7434;-3.0343,.4681,.3413;-.3522,-1.7508,1.399;1.4765,-.704,-1.2362;.6842,-.1901,-1.501;1.3184,.8144,1.3424;1.0256,1.6515,.9427;1.6978,.3291,.6006;.7627,-2.8906,.4115;1.55,-3.0696,.928;1.042,-2.2586,-.2707;-.7252,.8436,-1.7672;-1.115,.8329,-2.6435;-1.429,.4936,-1.1338; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071404/Gau-30742.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071404/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF91/ #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/ CONF91 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 5 5 5 6 7 7 8 10 11 11 12 13 13 16 16 19 19 2 3 14 19 11 6 9 21 7 8 10 13 16 12 18 19 14 15 17 18 20 21 0.9579 0.9723 1.8923 1.8524 0.9583 1.0079 0.9584 1.5529 1.574 0.9802 0.9743 1.8059 1.8754 0.9808 1.8809 1.7679 0.9727 0.9642 0.9585 0.971 0.9592 1.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 6 6 9 6 6 8 7 4 4 12 8 8 14 1 10 10 17 11 3 3 3 12 12 20 1 1 1 3 5 5 5 7 7 7 10 11 11 11 13 13 13 14 16 16 16 18 19 19 19 19 19 19 3 14 14 19 9 21 21 8 10 10 16 12 18 18 14 15 15 13 17 18 18 16 12 20 21 20 21 21 105.7426 112.4888 98.0824 164.2864 105.9714 106.1524 118.5646 106.7504 107.1566 104.2522 161.3994 106.4989 127.4249 112.6443 112.3041 99.7188 103.6164 163.147 108.5441 98.3544 105.2985 164.8145 96.1423 125.5461 104.3271 117.0661 104.9928 106.6143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 5 7 11 5 5 7 11 5 6 8 12 21 6 8 12 21 7 13 19 19 7 13 19 19 1 17 7 2 1 17 7 2 -1 -1 -1 -1 -2 -2 -2 -2 173.2011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.8456 174.868 179.8967 182.0977 168.4023 174.2467 174.273 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 14 2 3 1 1 1 9 9 21 21 6 6 6 9 9 9 6 6 10 10 6 8 7 7 4 4 4 18 18 18 4 12 8 15 10 17 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 11 11 11 11 11 11 11 11 13 13 16 16 3 3 14 14 19 19 19 7 7 7 7 19 19 19 19 19 19 13 13 13 13 10 10 16 16 19 19 19 19 19 19 18 18 14 14 18 18 19 19 13 13 12 20 21 8 10 8 10 3 12 20 3 12 20 14 15 14 15 16 16 17 18 3 20 21 3 20 21 16 16 1 1 11 11 -103.0084 13.1866 126.0595 15.2427 -52.4475 177.8088 54.7717 -89.6227 160.2243 35.6804 -74.4726 -70.6948 28.7639 153.2087 47.4212 146.8798 -88.6753 25.3165 -81.6212 135.0463 28.1085 76.5649 -36.366 95.3001 -14.0017 -90.5767 44.7219 163.588 121.9666 -102.7348 16.1313 152.6732 -72.3583 -72.8677 33.8172 24.9644 -86.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 390.6147094193 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= 3.13D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 27 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00106 0.00186 0.00449 0.00464 0.00645 0.00764 0.00964 0.01061 0.01713 0.01912 0.02099 0.02385 0.02910 0.03207 0.03683 0.04096 0.04298 0.04650 0.05096 0.05248 0.05340 0.05651 0.05772 0.05862 0.06383 0.06716 0.07024 0.07459 0.07804 0.08418 0.09560 0.10081 0.10413 0.10954 0.12347 0.12723 0.13861 0.14227 0.16054 0.18149 0.19889 0.22095 0.44437 0.45172 0.49263 0.50176 0.51837 0.52344 0.52635 0.53644 0.55353 0.55723 0.55810 0.55873 0.55999 0.67338 -1.82225455e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 1.81597 1.84333 3.59941 3.50833 1.81747 1.89648 1.81559 3.04965 3.06745 1.85483 1.84311 3.45587 3.56207 1.85766 3.53198 3.40291 1.84075 1.83138 1.81662 1.84242 1.81819 1.89592 1.86102 2.20118 1.78570 2.82940 1.86621 1.87229 2.18444 1.87875 1.89248 1.81346 2.77820 1.85981 2.19724 1.96833 1.98900 1.75833 1.80205 2.76428 2.11149 1.77002 1.85475 2.87194 1.62142 2.19117 1.83304 2.05485 1.87466 1.85892 3.02499 2.96949 3.01101 3.12704 3.21858 2.92058 3.04617 3.00612 -2.54646 -0.20745 2.56631 0.44647 -0.55172 -2.77716 1.34881 -1.72286 2.63450 0.63747 -1.28835 -1.20055 0.48280 2.69278 0.97979 2.66313 -1.41007 0.45388 -1.41606 2.38878 0.51885 1.19605 -0.79899 2.06730 0.02460 -1.56287 0.76466 2.87296 2.17738 -1.77828 0.33003 3.02711 -0.93008 -1.36722 0.52324 -0.00984 -2.23159 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00003 0.00001 0.00002 0.00003 -0.00000 0.00003 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00005 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00028 -0.00031 -0.00001 0.00005 -0.00001 -0.00009 -0.00010 0.00004 0.00003 -0.00021 -0.00041 0.00000 -0.00018 -0.00035 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00023 0.00027 0.00007 0.00018 -0.00019 0.00028 -0.00048 -0.00000 -0.00016 0.00031 0.00005 0.00042 0.00053 -0.00071 0.00008 0.00008 -0.00033 0.00010 0.00040 0.00004 -0.00036 0.00013 0.00010 -0.00049 -0.00023 0.00046 0.00008 0.00024 -0.00054 -0.00059 -0.00016 -0.00026 0.00052 0.00029 -0.00005 -0.00000 0.00044 -0.00034 -0.00077 -0.00034 -0.00020 0.00011 -0.00009 0.00024 0.00027 0.00061 -0.00023 -0.00013 -0.00002 -0.00001 0.00010 0.00021 0.00066 0.00067 0.00050 0.00051 -0.00072 -0.00009 0.00099 0.00057 0.00057 0.00079 0.00100 -0.00070 -0.00049 -0.00027 0.00004 0.00139 0.00012 -0.00003 -0.00137 -0.00171 0.00001 0.00002 0.00013 -0.00007 0.00002 -0.00002 0.00002 -0.00018 0.00034 -0.00003 0.00001 0.00068 -0.00003 0.00002 0.00029 -0.00002 0.00002 0.00003 0.00001 -0.00000 0.00003 0.00008 -0.00001 -0.00003 -0.00011 0.00008 -0.00011 -0.00023 0.00001 -0.00004 0.00008 -0.00001 -0.00007 -0.00003 0.00002 -0.00006 -0.00012 0.00013 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00003 0.00017 0.00012 -0.00012 0.00013 -0.00018 -0.00016 0.00005 -0.00002 0.00023 0.00037 -0.00011 -0.00005 -0.00017 0.00028 0.00028 0.00016 0.00000 0.00015 -0.00004 -0.00044 -0.00019 0.00005 0.00003 -0.00018 -0.00021 -0.00003 0.00016 0.00003 -0.00030 -0.00010 -0.00023 0.00016 0.00012 0.00022 0.00018 -0.00010 -0.00008 -0.00005 -0.00004 -0.00024 0.00008 -0.00014 -0.00019 0.00012 -0.00010 0.00052 0.00042 -0.00023 -0.00012 -0.00014 -0.00013 0.00002 0.00003 -0.00015 -0.00038 0.00001 0.00002 0.00001 -0.00027 0.00023 0.00001 0.00004 0.00047 -0.00044 0.00003 0.00011 -0.00037 0.00003 0.00003 0.00002 -0.00000 0.00002 0.00008 -0.00002 0.00020 0.00016 0.00015 0.00006 -0.00042 0.00029 -0.00052 0.00008 -0.00017 0.00024 0.00002 0.00044 0.00046 -0.00083 0.00021 0.00008 -0.00032 0.00009 0.00043 0.00001 -0.00033 0.00030 0.00022 -0.00061 -0.00010 0.00029 -0.00008 0.00029 -0.00056 -0.00036 0.00021 -0.00037 0.00047 0.00012 0.00024 0.00027 0.00061 -0.00034 -0.00061 -0.00037 -0.00064 -0.00007 -0.00004 0.00027 0.00009 0.00040 -0.00027 0.00003 0.00001 -0.00030 -0.00001 -0.00003 0.00082 0.00079 0.00072 0.00069 -0.00082 -0.00018 0.00093 0.00053 0.00034 0.00086 0.00086 -0.00090 -0.00037 -0.00037 0.00056 0.00180 -0.00011 -0.00015 -0.00150 -0.00184 1.81599 1.84336 3.59926 3.50795 1.81749 1.89650 1.81559 3.04938 3.06769 1.85483 1.84315 3.45633 3.56163 1.85768 3.53208 3.40254 1.84077 1.83141 1.81663 1.84242 1.81821 1.89600 1.86100 2.20138 1.78586 2.82955 1.86627 1.87188 2.18473 1.87823 1.89256 1.81328 2.77844 1.85983 2.19769 1.96879 1.98817 1.75854 1.80213 2.76396 2.11158 1.77045 1.85477 2.87161 1.62171 2.19139 1.83244 2.05475 1.87494 1.85884 3.02528 2.96892 3.01065 3.12725 3.21821 2.92105 3.04629 3.00636 -2.54619 -0.20684 2.56597 0.44586 -0.55209 -2.77781 1.34874 -1.72290 2.63477 0.63756 -1.28796 -1.20082 0.48283 2.69279 0.97948 2.66313 -1.41010 0.45470 -1.41526 2.38950 0.51953 1.19524 -0.79917 2.06823 0.02513 -1.56253 0.76552 2.87383 2.17649 -1.77865 0.32966 3.02767 -0.92828 -1.36732 0.52309 -0.01135 -2.23343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.001723 0.000486 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.806330e-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 5 5 5 6 7 7 8 10 11 11 12 13 13 16 16 19 19 2 3 14 19 11 6 9 21 7 8 10 13 16 12 18 19 14 15 17 18 20 21 0.961 0.9755 1.9047 1.8565 0.9618 1.0036 0.9608 1.6138 1.6232 0.9815 0.9753 1.8288 1.885 0.983 1.869 1.8007 0.9741 0.9691 0.9613 0.975 0.9621 1.0033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 6 6 9 6 6 8 7 4 4 12 8 8 14 1 10 10 17 11 3 3 3 12 12 20 1 1 1 3 5 5 5 7 7 7 10 11 11 11 13 13 13 14 16 16 16 18 19 19 19 19 19 19 3 14 14 19 9 21 21 8 10 10 16 12 18 18 14 15 15 13 17 18 18 16 12 20 21 20 21 21 106.6287 126.1184 102.3128 162.1127 106.926 107.2746 125.1592 107.6445 108.4314 103.9033 159.1789 106.5592 125.8928 112.777 113.9614 100.7448 103.2498 158.3818 120.9795 101.4146 106.2696 164.5499 92.9003 125.5449 105.0256 117.7342 107.4099 106.5083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 5 7 11 5 5 7 11 6 8 12 21 6 8 12 7 13 19 19 7 13 19 1 17 7 2 1 17 7 -1 -1 -1 -1 -2 -2 -2 173.319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.1391 172.5181 179.1663 184.4108 167.3368 174.5326 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 14 2 3 1 1 1 9 9 21 21 6 6 6 9 9 9 6 6 10 10 6 8 7 7 4 4 4 18 18 18 4 12 8 15 10 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 11 11 11 11 11 11 11 11 13 13 16 3 3 14 14 19 19 19 7 7 7 7 19 19 19 19 19 19 13 13 13 13 10 10 16 16 19 19 19 19 19 19 18 18 14 14 18 19 19 13 13 12 20 21 8 10 8 10 3 12 20 3 12 20 14 15 14 15 16 16 17 18 3 20 21 3 20 21 16 16 1 1 11 -145.9016 -11.8859 147.0385 25.5808 -31.6113 -159.1197 77.2812 -98.7125 150.9458 36.5244 -73.8173 -68.7864 27.6623 154.2848 56.1377 152.5864 -80.7911 26.0053 -81.134 136.867 29.7277 68.5288 -45.7789 118.4474 1.4095 -89.5456 43.8116 164.6086 124.755 -101.8878 18.9092 173.4405 -53.2899 -78.3357 29.9794 -0.5639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0180885140 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:.3589,2.9453,-.2665;-.3688,3.449,.1003;-.0401,2.3369,-.9114;2.1069,-.6208,-1.9532;-2.4019,-.1118,-.0857;-1.8239,-.483,.6518;-.7812,-.944,1.7371;-.0653,-.2745,1.7434;-3.0343,.4681,.3413;-.3522,-1.7508,1.399;1.4765,-.704,-1.2362;.6842,-.1901,-1.501;1.3184,.8144,1.3424;1.0256,1.6515,.9427;1.6978,.3291,.6006;.7627,-2.8906,.4115;1.55,-3.0696,.928;1.042,-2.2586,-.2707;-.7252,.8436,-1.7672;-1.115,.8329,-2.6435;-1.429,.4936,-1.1338; 0.000000 0.957945 0.000000 0.972302 1.538975 0.000000 4.314861 5.187413 3.800407 0.000000 4.123214 4.104639 3.500889 4.906738 0.000000 4.166690 4.228762 3.684786 4.717693 1.007895 0.000000 4.521192 4.706168 4.281179 4.697217 2.577186 1.574023 0.000000 3.819280 4.081229 3.724026 4.301552 2.971857 2.080310 0.980214 0.000000 4.244959 4.006139 3.745250 5.734315 0.958410 1.570347 3.003108 3.366329 0.000000 5.033180 5.359563 4.705817 4.308207 3.015316 2.081267 0.974336 1.542856 3.638142 0.000000 3.937883 4.736940 3.413586 0.958293 4.088591 3.808747 3.741076 3.382311 4.920336 3.374034 0.000000 3.385380 4.112908 2.694050 1.553760 3.396053 3.318307 3.633340 3.330954 4.201706 3.452487 0.980809 0.000000 2.837227 3.366046 3.040277 3.679999 4.091248 3.469063 2.767020 1.805906 4.479746 3.061761 2.996631 3.081602 0.000000 1.892294 2.425936 2.245776 3.836444 3.989360 3.572179 3.260726 2.353859 4.271428 3.698894 3.240204 3.078887 0.972660 0.000000 3.064155 3.775521 3.055781 2.755279 4.180072 3.614485 3.009635 2.186064 4.741203 3.027476 2.119008 2.390355 0.964201 1.522276 0.000000 5.889077 6.447342 5.451774 3.542681 4.240722 3.541905 2.816065 3.050229 5.069816 1.875422 2.829490 3.310097 3.860441 4.580601 3.358128 0.000000 6.247038 6.845408 5.928138 3.822046 5.039242 4.260326 3.256912 3.329721 5.820267 2.362052 3.207134 3.865435 3.912982 4.750147 3.417694 0.958489 0.000000 5.248548 5.891047 4.764447 2.578161 4.062449 3.495345 3.013882 3.036353 4.942226 2.233676 1.880905 2.433173 3.481630 4.093992 2.808076 0.971035 1.533867 0.000000 2.800814 3.225339 1.852443 3.193700 2.559614 2.969634 3.934279 3.742958 3.149404 4.110278 2.743022 1.767918 3.721068 3.325847 3.426608 4.572152 5.268168 3.871136 0.000000 3.504989 3.863869 2.533261 3.601462 3.015050 3.618423 4.738977 4.644647 3.567269 4.857817 3.325378 2.364036 4.669990 4.255925 4.323133 5.169403 5.923431 4.454176 0.959154 0.000000 3.155889 3.373643 2.318650 3.796894 1.552912 2.073217 3.275440 3.275375 2.180223 3.551346 3.144360 2.251225 3.712518 3.417266 3.579405 4.317966 5.081595 3.798123 1.009496 1.578849 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:-2.7927,-.7814,-.645;-3.2878,-.0881,-1.083;-2.4614,-.3879,.1801;.4035,-2.2305,1.8654;-.3043,2.3667,.3029;.3469,1.9408,-.3378;1.2561,1.1137,-1.321;.7422,.3207,-1.5814;-.8391,2.9636,-.2226;1.9968,.7583,-.7972;.577,-1.5099,1.258;-.1135,-.8334,1.4238;-.1714,-1.2363,-1.6308;-1.1228,-1.1112,-1.4716;.1449,-1.6367,-.8126;2.9858,-.3076,.3873;3.4283,-.9928,-.1162;2.2445,-.7527,.8292;-1.3982,.3794,1.4886;-1.6953,.6545,2.3582;-1.0074,1.1977,1.0449; 1.3572428 0.9393907 0.8617280 -19.14916 -19.14916 -19.13309 -19.12884 -19.12855 -19.11219 -19.10773 -1.04824 -1.03604 -1.02551 -1.02292 -1.01629 -1.00477 -0.99091 -0.57257 -0.56142 -0.54903 -0.54269 -0.54121 -0.52378 -0.51912 -0.45555 -0.43604 -0.41804 -0.40232 -0.39619 -0.39077 -0.36936 -0.34966 -0.34430 -0.33067 -0.32807 -0.32123 -0.31367 -0.30274 -0.01263 0.01937 0.03441 0.04058 0.05266 0.08338 0.09792 0.10567 0.11472 0.12275 0.13199 0.13916 0.14545 0.15122 0.15683 0.16774 0.17738 0.18379 0.18628 0.19818 0.20465 0.21500 0.22499 0.22772 0.23447 0.24458 0.25245 0.25827 0.26527 0.26571 0.27149 0.28000 0.28765 0.30212 0.31067 0.31543 0.38186 0.39312 0.40013 0.43032 0.43544 0.44701 0.48348 0.49792 0.50352 0.52179 0.53961 0.54823 0.55558 0.58100 0.58500 0.59792 0.61323 0.62719 0.63892 0.65628 0.89244 0.91252 0.94501 0.96198 0.97316 0.98173 0.98720 1.00643 1.01030 1.02038 1.03233 1.03322 1.05350 1.06115 1.07303 1.07732 1.08104 1.08816 1.09248 1.11389 1.12040 1.19954 1.21050 1.22559 1.24703 1.25789 1.27414 1.28797 1.31537 1.31943 1.35128 1.36136 1.37823 1.39271 1.39628 1.41480 1.43138 1.47684 1.48787 1.49962 1.52763 1.54021 1.56827 1.58488 1.59812 1.62176 1.64843 1.65328 1.69236 1.71054 1.71231 1.74115 1.76611 1.77784 1.82252 1.83717 2.00368 2.01709 2.02200 2.02714 2.03901 2.13093 2.23851 2.25489 2.27725 2.29235 2.31186 2.31911 2.36570 2.42952 2.46207 2.51051 2.52374 2.54519 2.55671 2.61257 2.64127 2.66472 2.69473 2.73377 2.75541 2.76528 2.78414 2.83041 3.04961 3.07045 3.08193 3.09593 3.10662 3.12034 3.12732 3.13636 3.15573 3.16470 3.18171 3.19112 3.20331 3.22098 3.28697 3.30364 3.31191 3.32084 3.32443 3.35495 3.37741 3.63458 3.69075 3.69296 3.70691 3.72782 3.73613 3.78936 3.88036 3.89625 3.90019 3.91121 3.91909 3.93232 3.94275 4.97797 4.97971 4.99917 5.01234 5.01529 5.02488 5.04876 5.33499 5.35810 5.36460 5.40792 5.43360 5.45211 5.50436 5.64091 5.65565 5.68508 5.69483 5.70271 5.71617 5.72158 49.86356 49.87095 49.89201 49.89869 49.92761 49.92866 49.96587 1-A. -2.5619 -0.3421 3.0163 3.9722 -45.4692 -44.6755 -46.1986 -14.5224 -2.3440 -6.4366 -0.0215 0.7723 -0.7509 -14.5224 -2.3440 -6.4366 -8.6684 -2.4143 35.8974 -0.5669 3.6707 -13.5300 -21.4234 -1.9527 11.1924 5.7244 -863.4262 -464.2555 -385.3477 -121.4508 -28.7612 -58.8897 -61.5182 -13.1309 -17.6168 -228.5622 -198.4361 -153.3012 3.0592 3.7703 -21.4895 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:.4224,2.9028,-.316;-.125,3.6749,-.1499;-.0806,2.3295,-.9241;2.1814,-.5215,-1.8675;-2.4651,-.1511,-.0429;-1.891,-.4927,.706;-.7871,-.9653,1.7983;-.076,-.2889,1.8144;-3.2093,.3037,.3602;-.3423,-1.765,1.461;1.5221,-.6135,-1.1733;.721,-.1349,-1.4825;1.317,.8099,1.371;1.042,1.6636,.9912;1.6853,.3364,.6098;.7516,-2.8452,.3702;1.5067,-3.3139,.7366;1.1139,-2.1873,-.2515;-.7715,.8299,-1.7729;-1.1509,.8126,-2.6569;-1.479,.4825,-1.1521; 0.000000 0.960970 0.000000 0.975450 1.552889 0.000000 4.150499 5.087163 3.759608 0.000000 4.211733 4.486194 3.551894 5.005636 0.000000 4.233839 4.606524 3.728202 4.817440 1.003574 0.000000 4.571095 5.075944 4.331996 4.737809 2.620765 1.623227 0.000000 3.869607 4.424127 3.788885 4.325076 3.029247 2.136382 0.981531 0.000000 4.516828 4.597612 3.942343 5.890901 0.960768 1.578501 3.089494 3.504716 0.000000 5.052789 5.677595 4.745765 4.358196 3.061495 2.141784 0.975331 1.541016 3.702803 0.000000 3.782655 4.706459 3.360350 0.961765 4.170070 3.898125 3.779773 3.403806 5.057531 3.426574 0.000000 3.267634 4.123863 2.650978 1.558928 3.496357 3.426420 3.705125 3.395433 4.362962 3.528782 0.983029 0.000000 2.833110 3.549821 3.087103 3.606569 4.150535 3.525602 2.785853 1.828765 4.665291 3.064519 2.922604 3.064380 0.000000 1.904725 2.590232 2.317735 3.774203 4.081961 3.651481 3.302768 2.395854 4.507862 3.727277 3.178165 3.075195 0.974081 0.000000 3.006373 3.873008 3.073096 2.668157 4.229656 3.672410 3.036427 2.223607 4.901069 3.041663 2.026977 2.351596 0.969125 1.523406 0.000000 5.798141 6.599308 5.398651 3.528630 4.216173 3.553906 2.818012 3.050455 5.060040 1.884969 2.820758 3.283211 3.831529 4.560630 3.324441 0.000000 6.397732 7.231345 6.093096 3.877372 5.136780 4.416402 3.450384 3.580159 5.955603 2.518464 3.307614 3.955769 4.176605 5.005673 3.656905 0.961313 0.000000 5.137218 5.992541 4.720240 2.554612 4.122955 3.580149 3.050989 3.047534 5.026788 2.287156 1.869041 2.425342 3.414150 4.047062 2.727161 0.974966 1.549139 0.000000 2.800897 3.338605 1.856528 3.248779 2.612217 3.024461 3.997015 3.821540 3.281750 4.168406 2.775467 1.800744 3.774430 3.409387 3.457871 4.518724 5.353384 3.869448 0.000000 3.510603 3.940870 2.539538 3.675205 3.080409 3.682461 4.810585 4.728776 3.687664 4.924911 3.373355 2.404368 4.723838 4.340683 4.352305 5.114907 5.967131 4.462578 0.962145 0.000000 3.189424 3.609623 2.327880 3.862369 1.613807 2.138552 3.358521 3.371026 2.305027 3.629283 3.194984 2.308756 3.780341 3.513439 3.624745 4.285610 5.185969 3.829065 1.003276 1.575078 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:-2.7749,-.7425,-.635;-3.5212,-.2626,-1.0041;-2.4828,-.2432,.1504;.2018,-2.2842,1.8124;-.1699,2.4511,.2329;.4535,1.9868,-.402;1.3717,1.043,-1.3512;.8271,.2719,-1.6201;-.5687,3.18,-.2497;2.0788,.6515,-.8053;.4187,-1.5571,1.2214;-.2277,-.8408,1.4095;-.1715,-1.2601,-1.6255;-1.1279,-1.1093,-1.5187;.0883,-1.6482,-.7764;2.9011,-.4248,.5057;3.5499,-1.0913,.2629;2.1351,-.908,.8668;-1.4136,.5132,1.4662;-1.7152,.8083,2.3309;-.9841,1.3069,1.0279; 1.3166637 0.9502554 0.8517832 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= 3.72D-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 -1.00792064e+00 -1.34599675e-01 1.18671131e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.003942639 -0.001333963 0.002333569 -0.002640408 0.003120859 0.000707462 -0.002167336 -0.001835063 -0.002837446 0.002338111 -0.000154511 -0.002522806 -0.000420893 -0.000619083 -0.000633497 -0.000671330 -0.000009929 0.000884149 -0.001614458 -0.000368735 0.000984327 0.001764342 0.001008392 0.000999988 -0.003251004 0.001107334 0.001218315 0.001055288 -0.002420514 -0.000065849 -0.000042097 -0.001568726 0.005115690 -0.001552190 0.001930144 -0.001782626 -0.001290151 -0.001362972 0.003520675 0.000381249 0.003138583 -0.001353391 0.002131990 -0.001874591 -0.003779330 -0.004119518 -0.000043235 0.001467263 0.003232047 -0.001943684 0.001518052 0.001970934 0.002289108 -0.002998133 0.002773811 0.000864469 0.001328012 -0.001146842 0.000193432 -0.002962856 -0.000674184 -0.000117314 -0.001141571 0.005115690 0.002043776 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.320111885234 -535.320112911868 -0.000001026634 -535.320112888986 0.000000022883 -535.320112938846 -0.000000049861 -535.320112939055 -0.000000000209 -535.320112939114 -0.000000000059 -535.320112939122 -0.000000000007 -535.320112939 7 5.336136133403e+02 -2.043105072362e+03 5.858800216749e+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) PT4856.100S Mon Apr 24 14:08:12 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 -0.613636 0.252189 0.356597 0.299858 -0.701904 0.427206 -0.702792 0.374659 0.265370 0.366556 -0.708096 0.385306 -0.637049 0.369423 0.292022 -0.623191 0.257025 0.364729 -0.769873 0.297009 0.448591 0.00000 -19.15093 -19.15065 -19.13053 -19.12572 -19.12388 -19.10387 -19.10006 -1.04621 -1.03488 -1.01972 -1.01633 -1.01076 -0.99582 -0.98248 -0.57069 -0.56085 -0.54693 -0.54092 -0.53551 -0.51450 -0.50916 -0.45131 -0.43224 -0.41404 -0.39964 -0.39373 -0.38195 -0.36082 -0.34943 -0.34301 -0.32559 -0.32420 -0.31792 -0.30638 -0.29429 -0.01009 0.02167 0.03844 0.03955 0.05282 0.08543 0.10138 0.10877 0.11794 0.12291 0.13019 0.13695 0.14601 0.15502 0.16302 0.16793 0.17750 0.18054 0.18986 0.20188 0.21048 0.21957 0.22519 0.23037 0.23938 0.24602 0.25615 0.25663 0.26675 0.26939 0.27669 0.28011 0.29418 0.30907 0.31788 0.32751 0.35600 0.36267 0.38708 0.42442 0.43120 0.44315 0.49268 0.50035 0.50583 0.51502 0.54246 0.55087 0.55770 0.57472 0.58843 0.60069 0.60748 0.62174 0.64274 0.65289 0.90690 0.92062 0.94099 0.96904 0.98224 0.99077 0.99903 1.01239 1.01879 1.02232 1.03055 1.03932 1.05604 1.06188 1.07343 1.07643 1.08165 1.09103 1.09948 1.10565 1.12152 1.18913 1.22325 1.22618 1.26119 1.26968 1.28363 1.29258 1.32025 1.32776 1.35170 1.36351 1.37054 1.39335 1.39902 1.41429 1.43018 1.45781 1.48667 1.49727 1.51524 1.52744 1.55683 1.58795 1.59358 1.61145 1.63556 1.64903 1.69889 1.70856 1.71197 1.75519 1.76671 1.79107 1.83092 1.84167 2.00440 2.01551 2.01916 2.02594 2.03466 2.15898 2.23712 2.25828 2.26566 2.28846 2.30616 2.31450 2.34570 2.41890 2.45539 2.47387 2.47785 2.48888 2.52732 2.59364 2.64611 2.65579 2.69101 2.73964 2.75729 2.76349 2.76623 2.81152 3.05641 3.07286 3.08472 3.09959 3.10509 3.12055 3.12650 3.13574 3.15537 3.15751 3.17761 3.18753 3.20587 3.21105 3.27881 3.29773 3.30908 3.31997 3.32757 3.35762 3.37850 3.66393 3.68478 3.69239 3.70679 3.71837 3.73292 3.77859 3.88170 3.89311 3.89920 3.90971 3.91548 3.93373 3.94236 4.97287 4.97538 4.98820 5.00257 5.00682 5.02821 5.05033 5.35234 5.36182 5.36347 5.40415 5.43683 5.45347 5.49450 5.63303 5.64565 5.65707 5.67812 5.68929 5.69715 5.70769 49.86006 49.86557 49.88609 49.89091 49.92161 49.93414 49.96193 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 -0.636626 0.269552 0.355549 0.296555 -0.707212 0.417416 -0.681356 0.367413 0.274839 0.353457 -0.693307 0.377414 -0.630355 0.355242 0.298169 -0.636732 0.265128 0.365200 -0.741081 0.295512 0.435223 -0.00000 -1.10827340e+00 -1.41423864e-01 1.40714552e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8169 -0.3595 3.5766 4.5669 -39.9436 -42.4786 -46.8557 -13.3242 -0.9959 -6.5401 3.1490 0.6140 -3.7630 -13.3242 -0.9959 -6.5401 -11.7471 5.6536 34.9642 -0.0145 -5.2512 -8.4618 -24.0039 -1.1249 12.4614 0.7990 -695.0967 -452.7572 -388.0702 -113.8984 12.9529 -57.8955 -67.4139 -15.5219 -13.3783 -230.9134 -202.2971 -155.3612 4.4944 3.1868 -19.3267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3201129 2.074E-9 2.211E-5 2.3867422,-0.8220832,-1.564659,-10.9717168,-1.6531421,-1.2493489 C01 [X(H14O7)] -0.0788691 0.6172359 -1.6855648 0.000005739 0.000012521 0.000009498 -0.000012828 0.000012115 0.000002423 0.000002987 -0.000033289 -0.000010742 0.000011731 0.000009154 -0.000015086 -0.000007688 0.000014364 -0.000029487 0.000007258 0.000013070 -0.000022207 -0.000006210 -0.000006187 0.000022102 -0.000035310 -0.000000631 -0.000001011 -0.000015523 -0.000000229 0.000010750 0.000024190 -0.000016915 0.000006462 0.000002768 -0.000020844 0.000006640 -0.000030301 0.000012724 -0.000010597 0.000042905 0.000002216 0.000019551 -0.000031366 0.000013514 0.000007837 0.000019095 -0.000007837 -0.000025183 -0.000047140 0.000014129 -0.000005814 0.000014116 -0.000009662 0.000004071 0.000036050 -0.000006460 0.000017135 0.000076536 0.000030323 -0.000029847 -0.000026375 -0.000012080 -0.000011470 -0.000030634 -0.000019995 0.000054974 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:.4224,2.9028,-.316;-.125,3.6749,-.1499;-.0806,2.3295,-.9241;2.1814,-.5215,-1.8675;-2.4651,-.1511,-.0429;-1.891,-.4927,.706;-.7871,-.9653,1.7983;-.076,-.2889,1.8144;-3.2093,.3037,.3602;-.3423,-1.765,1.461;1.5221,-.6135,-1.1733;.721,-.1349,-1.4825;1.317,.8099,1.371;1.042,1.6636,.9912;1.6853,.3364,.6098;.7516,-2.8452,.3702;1.5067,-3.3139,.7366;1.1139,-2.1873,-.2515;-.7715,.8299,-1.7729;-1.1509,.8126,-2.6569;-1.479,.4825,-1.1521; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF91 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:.4224,2.9028,-.316;-.125,3.6749,-.1499;-.0806,2.3295,-.9241;2.1814,-.5215,-1.8675;-2.4651,-.1511,-.0429;-1.891,-.4927,.706;-.7871,-.9653,1.7983;-.076,-.2889,1.8144;-3.2093,.3037,.3602;-.3423,-1.765,1.461;1.5221,-.6135,-1.1733;.721,-.1349,-1.4825;1.317,.8099,1.371;1.042,1.6636,.9912;1.6853,.3364,.6098;.7516,-2.8452,.3702;1.5067,-3.3139,.7366;1.1139,-2.1873,-.2515;-.7715,.8299,-1.7729;-1.1509,.8126,-2.6569;-1.479,.4825,-1.1521; Optimization 7H2O-solo/ CONF91 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/CONF91/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 5 5 5 6 7 7 8 10 11 11 12 13 13 16 16 19 19 2 3 14 19 11 6 9 21 7 8 10 13 16 12 18 19 14 15 17 18 20 21 0.961 0.9755 1.9047 1.8565 0.9618 1.0036 0.9608 1.6138 1.6232 0.9815 0.9753 1.8288 1.885 0.983 1.869 1.8007 0.9741 0.9691 0.9613 0.975 0.9621 1.0033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 6 6 9 6 6 8 7 4 4 12 8 8 14 1 10 10 17 11 3 3 3 12 12 20 1 1 1 3 5 5 5 7 7 7 10 11 11 11 13 13 13 14 16 16 16 18 19 19 19 19 19 19 3 14 14 19 9 21 21 8 10 10 16 12 18 18 14 15 15 13 17 18 18 16 12 20 21 20 21 21 106.6287 126.1184 102.3128 162.1127 106.926 107.2746 125.1592 107.6445 108.4314 103.9033 159.1789 106.5592 125.8928 112.777 113.9614 100.7448 103.2498 158.3818 120.9795 101.4146 106.2696 164.5499 92.9003 125.5449 105.0256 117.7342 107.4099 106.5083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 5 7 11 5 5 7 11 5 6 8 12 21 6 8 12 21 7 13 19 19 7 13 19 19 1 17 7 2 1 17 7 2 -1 -1 -1 -1 -2 -2 -2 -2 173.319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.1391 172.5181 179.1663 184.4108 167.3368 174.5326 172.2381 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 14 2 3 1 1 1 9 9 21 21 6 6 6 9 9 9 6 6 10 10 6 8 7 7 4 4 4 18 18 18 4 12 8 15 10 17 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 11 11 11 11 11 11 11 11 13 13 16 16 3 3 14 14 19 19 19 7 7 7 7 19 19 19 19 19 19 13 13 13 13 10 10 16 16 19 19 19 19 19 19 18 18 14 14 18 18 19 19 13 13 12 20 21 8 10 8 10 3 12 20 3 12 20 14 15 14 15 16 16 17 18 3 20 21 3 20 21 16 16 1 1 11 11 -145.9016 -11.8859 147.0385 25.5808 -31.6113 -159.1197 77.2812 -98.7125 150.9458 36.5244 -73.8173 -68.7864 27.6623 154.2848 56.1377 152.5864 -80.7911 26.0053 -81.134 136.867 29.7277 68.5288 -45.7789 118.4474 1.4095 -89.5456 43.8116 164.6086 124.755 -101.8878 18.9092 173.4405 -53.2899 -78.3357 29.9794 -0.5639 -127.861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00030 0.00042 0.00049 0.00077 0.00147 0.00248 0.00294 0.00375 0.00408 0.00455 0.00623 0.00648 0.00700 0.00843 0.00934 0.01060 0.01157 0.01236 0.01327 0.01372 0.01402 0.01570 0.01582 0.01745 0.01780 0.01849 0.02002 0.02151 0.02346 0.02538 0.02655 0.03253 0.03315 0.04588 0.05122 0.05411 0.06573 0.06956 0.07922 0.08392 0.08741 0.11622 0.38374 0.39851 0.44576 0.45420 0.47928 0.48285 0.48608 0.49159 0.50496 0.53950 0.54142 0.54223 0.54351 0.54393 Angle between quadratic step and forces= 79.65 degrees. 1 2 3 0.00240039 0.00000688 0.00000000 0.00001348 0.00000240 0.00000240 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 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 1.81597 1.84333 3.59941 3.50833 1.81747 1.89648 1.81559 3.04965 3.06745 1.85483 1.84311 3.45587 3.56207 1.85766 3.53198 3.40291 1.84075 1.83138 1.81662 1.84242 1.81819 1.89592 1.86102 2.20118 1.78570 2.82940 1.86621 1.87229 2.18444 1.87875 1.89248 1.81346 2.77820 1.85981 2.19724 1.96833 1.98900 1.75833 1.80205 2.76428 2.11149 1.77002 1.85475 2.87194 1.62142 2.19117 1.83304 2.05485 1.87466 1.85892 3.02499 2.96949 3.01101 3.12704 3.21858 2.92058 3.04617 3.00612 -2.54646 -0.20745 2.56631 0.44647 -0.55172 -2.77716 1.34881 -1.72286 2.63450 0.63747 -1.28835 -1.20055 0.48280 2.69278 0.97979 2.66313 -1.41007 0.45388 -1.41606 2.38878 0.51885 1.19605 -0.79899 2.06730 0.02460 -1.56287 0.76466 2.87296 2.17738 -1.77828 0.33003 3.02711 -0.93008 -1.36722 0.52324 -0.00984 -2.23159 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00003 0.00001 0.00002 0.00003 -0.00000 0.00003 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00005 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00005 0.00060 -0.00043 0.00003 -0.00006 0.00003 -0.00061 0.00077 -0.00009 0.00006 0.00202 -0.00110 0.00009 0.00057 -0.00078 0.00003 0.00006 0.00003 -0.00000 0.00005 0.00018 -0.00016 -0.00028 -0.00030 0.00121 -0.00003 -0.00054 0.00106 -0.00035 0.00029 -0.00016 0.00027 -0.00008 0.00090 -0.00034 -0.00233 0.00058 0.00020 0.00021 0.00146 0.00129 0.00014 -0.00119 0.00089 0.00113 -0.00249 0.00030 0.00031 -0.00035 0.00012 -0.00048 0.00030 0.00064 -0.00038 -0.00028 -0.00077 0.00102 0.00972 0.00910 -0.00349 -0.00278 -0.00703 -0.00898 -0.00680 0.00064 0.00079 0.00150 0.00164 -0.00194 -0.00135 -0.00104 -0.00145 -0.00086 -0.00055 0.00076 0.00086 0.00084 0.00094 -0.00303 -0.00268 0.00724 0.00528 -0.00025 0.00194 0.00213 -0.00142 0.00077 0.00096 0.01166 0.01218 -0.00104 -0.00117 -0.01354 -0.01595 0.00003 0.00005 0.00060 -0.00044 0.00003 -0.00006 0.00003 -0.00061 0.00077 -0.00009 0.00007 0.00202 -0.00110 0.00009 0.00057 -0.00078 0.00003 0.00006 0.00003 -0.00000 0.00005 0.00018 -0.00016 -0.00028 -0.00030 0.00120 -0.00003 -0.00054 0.00106 -0.00036 0.00029 -0.00016 0.00027 -0.00008 0.00091 -0.00034 -0.00233 0.00058 0.00020 0.00021 0.00146 0.00129 0.00014 -0.00120 0.00089 0.00113 -0.00249 0.00030 0.00031 -0.00035 0.00012 -0.00048 0.00030 0.00064 -0.00038 -0.00029 -0.00077 0.00102 0.00972 0.00910 -0.00350 -0.00278 -0.00703 -0.00898 -0.00680 0.00064 0.00079 0.00149 0.00164 -0.00194 -0.00135 -0.00104 -0.00145 -0.00086 -0.00056 0.00076 0.00086 0.00084 0.00094 -0.00303 -0.00267 0.00724 0.00528 -0.00025 0.00194 0.00214 -0.00142 0.00077 0.00096 0.01166 0.01218 -0.00104 -0.00117 -0.01354 -0.01595 1.81601 1.84338 3.60001 3.50789 1.81751 1.89642 1.81562 3.04904 3.06823 1.85474 1.84317 3.45789 3.56097 1.85774 3.53254 3.40213 1.84078 1.83144 1.81664 1.84242 1.81824 1.89609 1.86086 2.20090 1.78539 2.83060 1.86618 1.87175 2.18550 1.87840 1.89278 1.81330 2.77847 1.85973 2.19815 1.96799 1.98667 1.75891 1.80224 2.76449 2.11295 1.77130 1.85489 2.87074 1.62231 2.19230 1.83055 2.05515 1.87497 1.85857 3.02511 2.96901 3.01130 3.12768 3.21820 2.92029 3.04540 3.00715 -2.53675 -0.19835 2.56281 0.44369 -0.55875 -2.78615 1.34201 -1.72221 2.63529 0.63897 -1.28672 -1.20249 0.48145 2.69173 0.97834 2.66227 -1.41063 0.45464 -1.41519 2.38962 0.51979 1.19302 -0.80167 2.07453 0.02988 -1.56312 0.76660 2.87510 2.17596 -1.77751 0.33099 3.03876 -0.91790 -1.36825 0.52207 -0.02338 -2.24754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.012962 0.002400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.972832e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 388.3089646184 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) -0.0176402103 0.000000 0.960970 0.000000 0.975450 1.552889 0.000000 4.150499 5.087163 3.759608 0.000000 4.211733 4.486194 3.551894 5.005636 0.000000 4.233839 4.606524 3.728202 4.817440 1.003574 0.000000 4.571095 5.075944 4.331996 4.737809 2.620765 1.623227 0.000000 3.869607 4.424127 3.788885 4.325076 3.029247 2.136382 0.981531 0.000000 4.516828 4.597612 3.942343 5.890901 0.960768 1.578501 3.089494 3.504716 0.000000 5.052789 5.677595 4.745765 4.358196 3.061495 2.141784 0.975331 1.541016 3.702803 0.000000 3.782655 4.706459 3.360350 0.961765 4.170070 3.898125 3.779773 3.403806 5.057531 3.426574 0.000000 3.267634 4.123863 2.650978 1.558928 3.496357 3.426420 3.705125 3.395433 4.362962 3.528782 0.983029 0.000000 2.833110 3.549821 3.087103 3.606569 4.150535 3.525602 2.785853 1.828765 4.665291 3.064519 2.922604 3.064380 0.000000 1.904725 2.590232 2.317735 3.774203 4.081961 3.651481 3.302768 2.395854 4.507862 3.727277 3.178165 3.075195 0.974081 0.000000 3.006373 3.873008 3.073096 2.668157 4.229656 3.672410 3.036427 2.223607 4.901069 3.041663 2.026977 2.351596 0.969125 1.523406 0.000000 5.798141 6.599308 5.398651 3.528630 4.216173 3.553906 2.818012 3.050455 5.060040 1.884969 2.820758 3.283211 3.831529 4.560630 3.324441 0.000000 6.397732 7.231345 6.093096 3.877372 5.136780 4.416402 3.450384 3.580159 5.955603 2.518464 3.307614 3.955769 4.176605 5.005673 3.656905 0.961313 0.000000 5.137218 5.992541 4.720240 2.554612 4.122955 3.580149 3.050989 3.047534 5.026788 2.287156 1.869041 2.425342 3.414150 4.047062 2.727161 0.974966 1.549139 0.000000 2.800897 3.338605 1.856528 3.248779 2.612217 3.024461 3.997015 3.821540 3.281750 4.168406 2.775467 1.800744 3.774430 3.409387 3.457871 4.518724 5.353384 3.869448 0.000000 3.510603 3.940870 2.539538 3.675205 3.080409 3.682461 4.810585 4.728776 3.687664 4.924911 3.373355 2.404368 4.723838 4.340683 4.352305 5.114907 5.967131 4.462578 0.962145 0.000000 3.189424 3.609623 2.327880 3.862369 1.613807 2.138552 3.358521 3.371026 2.305027 3.629283 3.194984 2.308756 3.780341 3.513439 3.624745 4.285610 5.185969 3.829065 1.003276 1.575078 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:-2.7749,-.7425,-.635;-3.5212,-.2626,-1.0041;-2.4828,-.2432,.1504;.2018,-2.2842,1.8124;-.1699,2.4511,.2329;.4535,1.9868,-.402;1.3717,1.043,-1.3512;.8271,.2719,-1.6201;-.5687,3.18,-.2497;2.0788,.6515,-.8053;.4187,-1.5571,1.2214;-.2277,-.8408,1.4095;-.1715,-1.2601,-1.6255;-1.1279,-1.1093,-1.5187;.0883,-1.6482,-.7764;2.9011,-.4248,.5057;3.5499,-1.0913,.2629;2.1351,-.908,.8668;-1.4136,.5132,1.4662;-1.7152,.8083,2.3309;-.9841,1.3069,1.0279; 1.3166637 0.9502554 0.8517832 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= 3.72D-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 -535.320112939134 -535.320112939 1 5.336136185303e+02 -2.043105070940e+03 5.858800150629e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.04D+01 1.14D+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= 1.57D+00 1.84D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.56D-02 1.52D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 5.08D-05 8.20D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 7.89D-08 2.83D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.12D-11 7.62D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.89D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.106 -1.272 61.104 -0.853 -0.949 58.670 73.377 -2.439 71.589 -0.921 -1.621 69.886 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1714S Mon Apr 24 14:11:47 2023 -19.15093 -19.15065 -19.13053 -19.12572 -19.12388 -19.10387 -19.10006 -1.04621 -1.03488 -1.01972 -1.01633 -1.01076 -0.99582 -0.98248 -0.57069 -0.56085 -0.54693 -0.54092 -0.53551 -0.51450 -0.50916 -0.45131 -0.43224 -0.41404 -0.39964 -0.39373 -0.38195 -0.36082 -0.34943 -0.34301 -0.32559 -0.32420 -0.31792 -0.30638 -0.29429 -0.01009 0.02167 0.03844 0.03955 0.05282 0.08543 0.10138 0.10877 0.11794 0.12291 0.13019 0.13695 0.14601 0.15502 0.16302 0.16793 0.17750 0.18054 0.18986 0.20188 0.21048 0.21957 0.22519 0.23037 0.23938 0.24602 0.25615 0.25663 0.26675 0.26939 0.27669 0.28011 0.29418 0.30907 0.31788 0.32751 0.35600 0.36267 0.38708 0.42442 0.43120 0.44315 0.49268 0.50035 0.50583 0.51502 0.54246 0.55087 0.55770 0.57472 0.58843 0.60069 0.60748 0.62174 0.64274 0.65289 0.90690 0.92062 0.94099 0.96904 0.98224 0.99077 0.99903 1.01239 1.01879 1.02232 1.03055 1.03932 1.05604 1.06188 1.07343 1.07643 1.08165 1.09103 1.09948 1.10565 1.12152 1.18913 1.22325 1.22618 1.26119 1.26968 1.28363 1.29258 1.32025 1.32776 1.35170 1.36351 1.37054 1.39335 1.39902 1.41429 1.43018 1.45781 1.48667 1.49727 1.51524 1.52744 1.55683 1.58795 1.59358 1.61145 1.63556 1.64903 1.69889 1.70856 1.71197 1.75519 1.76671 1.79107 1.83092 1.84167 2.00440 2.01551 2.01916 2.02594 2.03466 2.15898 2.23712 2.25828 2.26566 2.28846 2.30616 2.31450 2.34570 2.41890 2.45539 2.47387 2.47785 2.48888 2.52732 2.59364 2.64611 2.65579 2.69101 2.73964 2.75729 2.76349 2.76623 2.81152 3.05641 3.07286 3.08472 3.09959 3.10509 3.12055 3.12650 3.13574 3.15537 3.15751 3.17761 3.18753 3.20587 3.21105 3.27881 3.29773 3.30908 3.31997 3.32757 3.35762 3.37850 3.66393 3.68478 3.69239 3.70679 3.71837 3.73292 3.77859 3.88170 3.89311 3.89920 3.90971 3.91548 3.93373 3.94236 4.97287 4.97538 4.98820 5.00257 5.00682 5.02821 5.05033 5.35234 5.36182 5.36347 5.40415 5.43683 5.45347 5.49450 5.63303 5.64565 5.65707 5.67812 5.68929 5.69715 5.70769 49.86006 49.86557 49.88609 49.89091 49.92161 49.93414 49.96193 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 -0.636626 0.269552 0.355549 0.296555 -0.707212 0.417416 -0.681356 0.367413 0.274839 0.353457 -0.693307 0.377414 -0.630355 0.355242 0.298169 -0.636732 0.265128 0.365200 -0.741081 0.295512 0.435223 -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 -0.011526 -0.014957 0.039514 -0.019338 0.023056 -0.006404 -0.010346 0.00000 -1.10827346e+00 -1.41423960e-01 1.40714558e+00 6.51063707e+01 -1.27245774e+00 6.11036394e+01 -8.52986919e-01 -9.48623603e-01 5.86704126e+01 -5.1301 -2.7052 -0.0009 0.0004 0.0009 3.1292 43.9843 47.0767 57.7926 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 43.9830 47.0752 57.7905 72.5977 80.0236 96.3798 155.7592 179.4709 188.8721 196.0637 201.3862 210.8584 214.1308 234.9210 246.6179 258.2001 270.3042 302.2253 330.2989 350.6428 375.4298 412.1616 466.8849 505.5879 514.1587 548.2672 579.1107 632.3642 679.3957 702.8859 738.4948 783.6114 805.4117 886.5624 1029.5744 1082.8923 1631.3632 1645.1573 1655.9126 1666.5977 1705.8037 1706.0577 1738.3749 3008.4200 3145.4129 3462.7652 3501.7663 3603.4868 3604.0140 3644.4457 3656.7113 3751.0272 3873.8395 3881.9972 3889.4449 3889.9244 3893.4301 4.2398 4.5498 4.6211 6.8959 6.6762 6.7711 4.8450 4.7654 2.8212 2.2865 2.3441 1.2990 4.9266 3.2144 2.6942 1.4913 1.3039 4.5200 1.0746 3.9741 1.1592 1.0974 1.0516 1.0533 1.0306 1.0776 1.0803 1.0556 1.0612 1.0497 1.0532 1.0598 1.0492 1.0711 1.0510 1.0458 1.0759 1.0760 1.0738 1.0732 1.0719 1.0682 1.0660 1.0721 1.0666 1.0630 1.0626 1.0597 1.0593 1.0633 1.0577 1.0719 1.0655 1.0677 1.0702 1.0660 1.0701 0.0048 0.0059 0.0091 0.0214 0.0252 0.0371 0.0693 0.0904 0.0593 0.0518 0.0560 0.0340 0.1331 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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:.4224,2.9028,-.316;-.125,3.6749,-.1499;-.0806,2.3295,-.9241;2.1814,-.5215,-1.8675;-2.4651,-.1511,-.0429;-1.891,-.4927,.706;-.7871,-.9653,1.7983;-.076,-.2889,1.8144;-3.2093,.3037,.3602;-.3423,-1.765,1.461;1.5221,-.6135,-1.1733;.721,-.1349,-1.4825;1.317,.8099,1.371;1.042,1.6636,.9912;1.6853,.3364,.6098;.7516,-2.8452,.3702;1.5067,-3.3139,.7366;1.1139,-2.1873,-.2515;-.7715,.8299,-1.7729;-1.1509,.8126,-2.6569;-1.479,.4825,-1.1521; 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:.4224,2.9028,-.316;-.125,3.6749,-.1499;-.0806,2.3295,-.9241;2.1814,-.5215,-1.8675;-2.4651,-.1511,-.0429;-1.891,-.4927,.706;-.7871,-.9653,1.7983;-.076,-.2889,1.8144;-3.2093,.3037,.3602;-.3423,-1.765,1.461;1.5221,-.6135,-1.1733;.721,-.1349,-1.4825;1.317,.8099,1.371;1.042,1.6636,.9912;1.6853,.3364,.6098;.7516,-2.8452,.3702;1.5067,-3.3139,.7366;1.1139,-2.1873,-.2515;-.7715,.8299,-1.7729;-1.1509,.8126,-2.6569;-1.479,.4825,-1.1521; 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/ CONF91 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 35 388.3089646184 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) -0.0176402103 0.000000 0.960970 0.000000 0.975450 1.552889 0.000000 4.150499 5.087163 3.759608 0.000000 4.211733 4.486194 3.551894 5.005636 0.000000 4.233839 4.606524 3.728202 4.817440 1.003574 0.000000 4.571095 5.075944 4.331996 4.737809 2.620765 1.623227 0.000000 3.869607 4.424127 3.788885 4.325076 3.029247 2.136382 0.981531 0.000000 4.516828 4.597612 3.942343 5.890901 0.960768 1.578501 3.089494 3.504716 0.000000 5.052789 5.677595 4.745765 4.358196 3.061495 2.141784 0.975331 1.541016 3.702803 0.000000 3.782655 4.706459 3.360350 0.961765 4.170070 3.898125 3.779773 3.403806 5.057531 3.426574 0.000000 3.267634 4.123863 2.650978 1.558928 3.496357 3.426420 3.705125 3.395433 4.362962 3.528782 0.983029 0.000000 2.833110 3.549821 3.087103 3.606569 4.150535 3.525602 2.785853 1.828765 4.665291 3.064519 2.922604 3.064380 0.000000 1.904725 2.590232 2.317735 3.774203 4.081961 3.651481 3.302768 2.395854 4.507862 3.727277 3.178165 3.075195 0.974081 0.000000 3.006373 3.873008 3.073096 2.668157 4.229656 3.672410 3.036427 2.223607 4.901069 3.041663 2.026977 2.351596 0.969125 1.523406 0.000000 5.798141 6.599308 5.398651 3.528630 4.216173 3.553906 2.818012 3.050455 5.060040 1.884969 2.820758 3.283211 3.831529 4.560630 3.324441 0.000000 6.397732 7.231345 6.093096 3.877372 5.136780 4.416402 3.450384 3.580159 5.955603 2.518464 3.307614 3.955769 4.176605 5.005673 3.656905 0.961313 0.000000 5.137218 5.992541 4.720240 2.554612 4.122955 3.580149 3.050989 3.047534 5.026788 2.287156 1.869041 2.425342 3.414150 4.047062 2.727161 0.974966 1.549139 0.000000 2.800897 3.338605 1.856528 3.248779 2.612217 3.024461 3.997015 3.821540 3.281750 4.168406 2.775467 1.800744 3.774430 3.409387 3.457871 4.518724 5.353384 3.869448 0.000000 3.510603 3.940870 2.539538 3.675205 3.080409 3.682461 4.810585 4.728776 3.687664 4.924911 3.373355 2.404368 4.723838 4.340683 4.352305 5.114907 5.967131 4.462578 0.962145 0.000000 3.189424 3.609623 2.327880 3.862369 1.613807 2.138552 3.358521 3.371026 2.305027 3.629283 3.194984 2.308756 3.780341 3.513439 3.624745 4.285610 5.185969 3.829065 1.003276 1.575078 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:-2.7749,-.7425,-.635;-3.5212,-.2626,-1.0041;-2.4828,-.2432,.1504;.2018,-2.2842,1.8124;-.1699,2.4511,.2329;.4535,1.9868,-.402;1.3717,1.043,-1.3512;.8271,.2719,-1.6201;-.5687,3.18,-.2497;2.0788,.6515,-.8053;.4187,-1.5571,1.2214;-.2277,-.8408,1.4095;-.1715,-1.2601,-1.6255;-1.1279,-1.1093,-1.5187;.0883,-1.6482,-.7764;2.9011,-.4248,.5057;3.5499,-1.0913,.2629;2.1351,-.908,.8668;-1.4136,.5132,1.4662;-1.7152,.8083,2.3309;-.9841,1.3069,1.0279; 1.3166637 0.9502554 0.8517832 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= 3.72D-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 -535.320112939121 -535.320112939 1 5.336136106749e+02 -2.043105068851e+03 5.858800208291e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT30.300S Mon Apr 24 14:11:51 2023 -19.15093 -19.15065 -19.13053 -19.12572 -19.12388 -19.10387 -19.10006 -1.04621 -1.03488 -1.01972 -1.01633 -1.01076 -0.99582 -0.98248 -0.57069 -0.56085 -0.54693 -0.54092 -0.53551 -0.51450 -0.50916 -0.45131 -0.43224 -0.41404 -0.39964 -0.39373 -0.38195 -0.36082 -0.34943 -0.34301 -0.32559 -0.32420 -0.31792 -0.30638 -0.29429 -0.01009 0.02167 0.03844 0.03955 0.05282 0.08543 0.10138 0.10877 0.11794 0.12291 0.13019 0.13695 0.14601 0.15502 0.16302 0.16793 0.17750 0.18054 0.18986 0.20188 0.21048 0.21957 0.22519 0.23037 0.23938 0.24602 0.25615 0.25663 0.26675 0.26939 0.27669 0.28011 0.29418 0.30907 0.31788 0.32751 0.35600 0.36267 0.38708 0.42442 0.43120 0.44315 0.49268 0.50035 0.50583 0.51502 0.54246 0.55087 0.55770 0.57472 0.58843 0.60069 0.60748 0.62174 0.64274 0.65289 0.90690 0.92062 0.94099 0.96904 0.98224 0.99077 0.99903 1.01239 1.01879 1.02232 1.03055 1.03932 1.05604 1.06188 1.07343 1.07643 1.08165 1.09103 1.09948 1.10565 1.12152 1.18913 1.22325 1.22618 1.26119 1.26968 1.28363 1.29258 1.32025 1.32776 1.35170 1.36351 1.37054 1.39335 1.39902 1.41429 1.43018 1.45781 1.48667 1.49727 1.51524 1.52744 1.55683 1.58795 1.59358 1.61145 1.63556 1.64903 1.69889 1.70856 1.71197 1.75519 1.76671 1.79107 1.83092 1.84167 2.00440 2.01551 2.01916 2.02594 2.03466 2.15898 2.23712 2.25828 2.26566 2.28846 2.30616 2.31450 2.34570 2.41890 2.45539 2.47387 2.47785 2.48888 2.52732 2.59364 2.64611 2.65579 2.69101 2.73964 2.75729 2.76349 2.76623 2.81152 3.05641 3.07286 3.08472 3.09959 3.10509 3.12055 3.12650 3.13574 3.15537 3.15751 3.17761 3.18753 3.20587 3.21105 3.27881 3.29773 3.30908 3.31997 3.32757 3.35762 3.37850 3.66393 3.68478 3.69239 3.70679 3.71837 3.73292 3.77859 3.88170 3.89311 3.89920 3.90971 3.91548 3.93373 3.94236 4.97287 4.97538 4.98820 5.00257 5.00682 5.02821 5.05033 5.35234 5.36182 5.36347 5.40415 5.43683 5.45347 5.49450 5.63303 5.64565 5.65707 5.67812 5.68929 5.69715 5.70769 49.86006 49.86557 49.88609 49.89091 49.92161 49.93414 49.96193 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 -0.636626 0.269552 0.355549 0.296555 -0.707212 0.417416 -0.681356 0.367413 0.274839 0.353457 -0.693307 0.377414 -0.630355 0.355242 0.298169 -0.636732 0.265128 0.365200 -0.741081 0.295512 0.435223 -0.00000 -2.8169 -0.3595 3.5766 4.5669 -39.9436 -42.4786 -46.8557 -13.3242 -0.9959 -6.5401 3.1490 0.6140 -3.7630 -13.3242 -0.9959 -6.5401 -11.7471 5.6536 34.9642 -0.0145 -5.2512 -8.4618 -24.0039 -1.1249 12.4614 0.7990 -695.0968 -452.7572 -388.0702 -113.8984 12.9529 -57.8955 -67.4139 -15.5219 -13.3783 -230.9134 -202.2971 -155.3612 4.4944 3.1868 -19.3267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF91 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3201129 RMSD=1.882e-09 Dipole=-0.0788691,0.6172359,-1.6855647 Quadrupole=2.3867418,-0.822083,-1.5646587,-10.9717159,-1.6531429,-1.2493492 PG=C01 [X(H14O7)] 0 0.4224209649 2.902789403 -0.3159585385 0 -0.1250265383 3.674922558 -0.1498992929 0 -0.080601674 2.329521062 -0.9240987533 0 2.1813957693 -0.5214515682 -1.8674819823 0 -2.4651131205 -0.1511040772 -0.0428743127 0 -1.8909554958 -0.4926880428 0.7060081964 0 -0.7871129652 -0.9652763047 1.7982797423 0 -0.0760057224 -0.2889110173 1.8144125097 0 -3.2092568701 0.3036737835 0.3602405134 0 -0.3422642795 -1.7650242147 1.4609625989 0 1.5220847348 -0.6134750203 -1.1733397811 0 0.7210433016 -0.1348625213 -1.4825475208 0 1.317008042 0.8098544147 1.3710052288 0 1.0420119329 1.663628203 0.9911613317 0 1.6853434514 0.3364236864 0.6098242905 0 0.7516227404 -2.8451886417 0.370200284 0 1.5067401415 -3.3139179624 0.7365508413 0 1.1138914969 -2.1872713051 -0.2514622086 0 -0.7714870075 0.8298820756 -1.7728951233 0 -1.1509168614 0.8125848981 -2.6568957995 0 -1.4789751554 0.4824768815 -1.1521437727 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:.4224,2.9028,-.316;-.125,3.6749,-.1499;-.0806,2.3295,-.9241;2.1814,-.5215,-1.8675;-2.4651,-.1511,-.0429;-1.891,-.4927,.706;-.7871,-.9653,1.7983;-.076,-.2889,1.8144;-3.2093,.3037,.3602;-.3423,-1.765,1.461;1.5221,-.6135,-1.1733;.721,-.1349,-1.4825;1.317,.8099,1.371;1.042,1.6636,.9912;1.6853,.3364,.6098;.7516,-2.8452,.3702;1.5067,-3.3139,.7366;1.1139,-2.1873,-.2515;-.7715,.8299,-1.7729;-1.1509,.8126,-2.6569;-1.479,.4825,-1.1521; 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/ CONF91 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 35 388.3089646184 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) -0.0176402103 0.000000 0.960970 0.000000 0.975450 1.552889 0.000000 4.150499 5.087163 3.759608 0.000000 4.211733 4.486194 3.551894 5.005636 0.000000 4.233839 4.606524 3.728202 4.817440 1.003574 0.000000 4.571095 5.075944 4.331996 4.737809 2.620765 1.623227 0.000000 3.869607 4.424127 3.788885 4.325076 3.029247 2.136382 0.981531 0.000000 4.516828 4.597612 3.942343 5.890901 0.960768 1.578501 3.089494 3.504716 0.000000 5.052789 5.677595 4.745765 4.358196 3.061495 2.141784 0.975331 1.541016 3.702803 0.000000 3.782655 4.706459 3.360350 0.961765 4.170070 3.898125 3.779773 3.403806 5.057531 3.426574 0.000000 3.267634 4.123863 2.650978 1.558928 3.496357 3.426420 3.705125 3.395433 4.362962 3.528782 0.983029 0.000000 2.833110 3.549821 3.087103 3.606569 4.150535 3.525602 2.785853 1.828765 4.665291 3.064519 2.922604 3.064380 0.000000 1.904725 2.590232 2.317735 3.774203 4.081961 3.651481 3.302768 2.395854 4.507862 3.727277 3.178165 3.075195 0.974081 0.000000 3.006373 3.873008 3.073096 2.668157 4.229656 3.672410 3.036427 2.223607 4.901069 3.041663 2.026977 2.351596 0.969125 1.523406 0.000000 5.798141 6.599308 5.398651 3.528630 4.216173 3.553906 2.818012 3.050455 5.060040 1.884969 2.820758 3.283211 3.831529 4.560630 3.324441 0.000000 6.397732 7.231345 6.093096 3.877372 5.136780 4.416402 3.450384 3.580159 5.955603 2.518464 3.307614 3.955769 4.176605 5.005673 3.656905 0.961313 0.000000 5.137218 5.992541 4.720240 2.554612 4.122955 3.580149 3.050989 3.047534 5.026788 2.287156 1.869041 2.425342 3.414150 4.047062 2.727161 0.974966 1.549139 0.000000 2.800897 3.338605 1.856528 3.248779 2.612217 3.024461 3.997015 3.821540 3.281750 4.168406 2.775467 1.800744 3.774430 3.409387 3.457871 4.518724 5.353384 3.869448 0.000000 3.510603 3.940870 2.539538 3.675205 3.080409 3.682461 4.810585 4.728776 3.687664 4.924911 3.373355 2.404368 4.723838 4.340683 4.352305 5.114907 5.967131 4.462578 0.962145 0.000000 3.189424 3.609623 2.327880 3.862369 1.613807 2.138552 3.358521 3.371026 2.305027 3.629283 3.194984 2.308756 3.780341 3.513439 3.624745 4.285610 5.185969 3.829065 1.003276 1.575078 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:-2.7749,-.7425,-.635;-3.5212,-.2626,-1.0041;-2.4828,-.2432,.1504;.2018,-2.2842,1.8124;-.1699,2.4511,.2329;.4535,1.9868,-.402;1.3717,1.043,-1.3512;.8271,.2719,-1.6201;-.5687,3.18,-.2497;2.0788,.6515,-.8053;.4187,-1.5571,1.2214;-.2277,-.8408,1.4095;-.1715,-1.2601,-1.6255;-1.1279,-1.1093,-1.5187;.0883,-1.6482,-.7764;2.9011,-.4248,.5057;3.5499,-1.0913,.2629;2.1351,-.908,.8668;-1.4136,.5132,1.4662;-1.7152,.8083,2.3309;-.9841,1.3069,1.0279; 1.3166637 0.9502554 0.8517832 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= 3.72D-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 -535.320112939120 -535.320112939 1 5.336136106749e+02 -2.043105068851e+03 5.858800208291e+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 6.9840 177.53 0.0088 0.000 35 36 0.69558 -535.063454894 2 Singlet-A 7.3080 169.66 0.0427 0.000 34 36 0.69183 3 Singlet-A 7.5557 164.09 0.0223 0.000 33 36 0.65705 33 37 0.19885 33 38 0.10223 4 Singlet-A 7.6491 162.09 0.0683 0.000 31 36 0.45555 31 39 0.13807 32 36 0.47925 35 37 0.10301 5 Singlet-A 7.6898 161.23 0.0117 0.000 31 36 0.48553 32 36 -0.46791 6 Singlet-A 7.8776 157.39 0.0015 0.000 35 37 0.68184 7 Singlet-A 7.9843 155.29 0.0171 0.000 29 36 -0.13912 30 36 0.64308 30 37 0.13493 35 37 -0.10199 8 Singlet-A 8.1675 151.80 0.0938 0.000 29 36 0.63991 34 37 0.15902 9 Singlet-A 8.1918 151.35 0.0059 0.000 29 36 -0.13296 30 36 -0.10334 34 37 0.63711 35 39 -0.16352 10 Singlet-A 8.2759 149.81 0.0211 0.000 33 37 -0.17686 34 38 -0.14068 35 38 0.63331 11 Singlet-A 8.2989 149.40 0.0290 0.000 28 36 0.10111 33 36 -0.21783 33 37 0.51865 33 38 0.24498 33 40 -0.18565 35 38 0.20678 12 Singlet-A 8.3598 148.31 0.0082 0.000 31 37 0.10154 31 39 -0.10624 34 37 0.18082 34 39 0.15498 35 39 0.61867 13 Singlet-A 8.5155 145.60 0.0216 0.000 31 36 0.11427 31 37 0.28455 31 39 -0.29102 32 36 0.15112 32 37 0.35797 32 38 -0.17547 34 38 -0.15938 34 39 0.14314 35 38 -0.11024 35 39 -0.16404 14 Singlet-A 8.5438 145.12 0.0090 0.000 28 36 0.17245 31 36 0.11598 31 37 0.34435 31 38 -0.10112 31 39 -0.13177 32 37 -0.11747 32 38 0.19646 32 39 -0.17178 32 40 0.16356 33 38 -0.10316 34 38 0.34074 35 38 0.11095 35 39 -0.13599 35 40 -0.11087 15 Singlet-A 8.6324 143.63 0.0158 0.000 31 37 -0.19022 32 37 0.32638 32 38 -0.16055 32 39 0.11385 32 40 -0.10829 34 38 0.48119 35 40 -0.15470 16 Singlet-A 8.6950 142.59 0.0125 0.000 28 36 0.52183 33 38 -0.12627 34 38 -0.19682 34 39 -0.33585 35 39 0.11973 17 Singlet-A 8.7517 141.67 0.0090 0.000 28 36 0.29112 31 37 -0.17371 34 38 0.15669 34 39 0.39927 35 40 0.39604 18 Singlet-A 8.7759 141.28 0.0034 0.000 28 36 -0.11026 31 37 0.15809 33 37 -0.11223 33 38 0.17714 34 38 0.14169 34 39 -0.36480 35 40 0.48138 19 Singlet-A 8.8172 140.62 0.0200 0.000 28 36 0.13468 30 37 0.10677 32 38 0.12678 33 37 -0.32534 33 38 0.49164 33 40 -0.21411 35 40 -0.16650 20 Singlet-A 8.8558 140.00 0.0022 0.000 31 37 -0.14936 31 38 -0.16350 32 37 0.41702 32 38 0.38358 32 40 0.22327 34 40 0.10858 35 40 0.15562 PT1501.300S Mon Apr 24 14:14:59 2023 -19.15093 -19.15065 -19.13053 -19.12572 -19.12388 -19.10387 -19.10006 -1.04621 -1.03488 -1.01972 -1.01633 -1.01076 -0.99582 -0.98248 -0.57069 -0.56085 -0.54693 -0.54092 -0.53551 -0.51450 -0.50916 -0.45131 -0.43224 -0.41404 -0.39964 -0.39373 -0.38195 -0.36082 -0.34943 -0.34301 -0.32559 -0.32420 -0.31792 -0.30638 -0.29429 -0.01009 0.02167 0.03844 0.03955 0.05282 0.08543 0.10138 0.10877 0.11794 0.12291 0.13019 0.13695 0.14601 0.15502 0.16302 0.16793 0.17750 0.18054 0.18986 0.20188 0.21048 0.21957 0.22519 0.23037 0.23938 0.24602 0.25615 0.25663 0.26675 0.26939 0.27669 0.28011 0.29418 0.30907 0.31788 0.32751 0.35600 0.36267 0.38708 0.42442 0.43120 0.44315 0.49268 0.50035 0.50583 0.51502 0.54246 0.55087 0.55770 0.57472 0.58843 0.60069 0.60748 0.62174 0.64274 0.65289 0.90690 0.92062 0.94099 0.96904 0.98224 0.99077 0.99903 1.01239 1.01879 1.02232 1.03055 1.03932 1.05604 1.06188 1.07343 1.07643 1.08165 1.09103 1.09948 1.10565 1.12152 1.18913 1.22325 1.22618 1.26119 1.26968 1.28363 1.29258 1.32025 1.32776 1.35170 1.36351 1.37054 1.39335 1.39902 1.41429 1.43018 1.45781 1.48667 1.49727 1.51524 1.52744 1.55683 1.58795 1.59358 1.61145 1.63556 1.64903 1.69889 1.70856 1.71197 1.75519 1.76671 1.79107 1.83092 1.84167 2.00440 2.01551 2.01916 2.02594 2.03466 2.15898 2.23712 2.25828 2.26566 2.28846 2.30616 2.31450 2.34570 2.41890 2.45539 2.47387 2.47785 2.48888 2.52732 2.59364 2.64611 2.65579 2.69101 2.73964 2.75729 2.76349 2.76623 2.81152 3.05641 3.07286 3.08472 3.09959 3.10509 3.12055 3.12650 3.13574 3.15537 3.15751 3.17761 3.18753 3.20587 3.21105 3.27881 3.29773 3.30908 3.31997 3.32757 3.35762 3.37850 3.66393 3.68478 3.69239 3.70679 3.71837 3.73292 3.77859 3.88170 3.89311 3.89920 3.90971 3.91548 3.93373 3.94236 4.97287 4.97538 4.98820 5.00257 5.00682 5.02821 5.05033 5.35234 5.36182 5.36347 5.40415 5.43683 5.45347 5.49450 5.63303 5.64565 5.65707 5.67812 5.68929 5.69715 5.70769 49.86006 49.86557 49.88609 49.89091 49.92161 49.93414 49.96193 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 -0.636626 0.269552 0.355549 0.296555 -0.707212 0.417416 -0.681356 0.367413 0.274839 0.353457 -0.693307 0.377414 -0.630355 0.355242 0.298169 -0.636732 0.265128 0.365200 -0.741081 0.295512 0.435223 -0.00000 -2.8169 -0.3595 3.5766 4.5669 -39.9436 -42.4786 -46.8557 -13.3242 -0.9959 -6.5401 3.1490 0.6140 -3.7630 -13.3242 -0.9959 -6.5401 -11.7471 5.6536 34.9642 -0.0145 -5.2512 -8.4618 -24.0039 -1.1249 12.4614 0.7990 -695.0968 -452.7572 -388.0702 -113.8984 12.9529 -57.8955 -67.4139 -15.5219 -13.3783 -230.9134 -202.2971 -155.3612 4.4944 3.1868 -19.3267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF91 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3201129 RMSD=1.882e-09 PG=C01 [X(H14O7)] 0 0.4224209649 2.902789403 -0.3159585385 0 -0.1250265383 3.674922558 -0.1498992929 0 -0.080601674 2.329521062 -0.9240987533 0 2.1813957693 -0.5214515682 -1.8674819823 0 -2.4651131205 -0.1511040772 -0.0428743127 0 -1.8909554958 -0.4926880428 0.7060081964 0 -0.7871129652 -0.9652763047 1.7982797423 0 -0.0760057224 -0.2889110173 1.8144125097 0 -3.2092568701 0.3036737835 0.3602405134 0 -0.3422642795 -1.7650242147 1.4609625989 0 1.5220847348 -0.6134750203 -1.1733397811 0 0.7210433016 -0.1348625213 -1.4825475208 0 1.317008042 0.8098544147 1.3710052288 0 1.0420119329 1.663628203 0.9911613317 0 1.6853434514 0.3364236864 0.6098242905 0 0.7516227404 -2.8451886417 0.370200284 0 1.5067401415 -3.3139179624 0.7365508413 0 1.1138914969 -2.1872713051 -0.2514622086 0 -0.7714870075 0.8298820756 -1.7728951233 0 -1.1509168614 0.8125848981 -2.6568957995 0 -1.4789751554 0.4824768815 -1.1521437727 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:.4224,2.9028,-.316;-.125,3.6749,-.1499;-.0806,2.3295,-.9241;2.1814,-.5215,-1.8675;-2.4651,-.1511,-.0429;-1.891,-.4927,.706;-.7871,-.9653,1.7983;-.076,-.2889,1.8144;-3.2093,.3037,.3602;-.3423,-1.765,1.461;1.5221,-.6135,-1.1733;.721,-.1349,-1.4825;1.317,.8099,1.371;1.042,1.6636,.9912;1.6853,.3364,.6098;.7516,-2.8452,.3702;1.5067,-3.3139,.7366;1.1139,-2.1873,-.2515;-.7715,.8299,-1.7729;-1.1509,.8126,-2.6569;-1.479,.4825,-1.1521; 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/ CONF91 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 35 388.3089646184 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) -0.0176402103 0.000000 0.960970 0.000000 0.975450 1.552889 0.000000 4.150499 5.087163 3.759608 0.000000 4.211733 4.486194 3.551894 5.005636 0.000000 4.233839 4.606524 3.728202 4.817440 1.003574 0.000000 4.571095 5.075944 4.331996 4.737809 2.620765 1.623227 0.000000 3.869607 4.424127 3.788885 4.325076 3.029247 2.136382 0.981531 0.000000 4.516828 4.597612 3.942343 5.890901 0.960768 1.578501 3.089494 3.504716 0.000000 5.052789 5.677595 4.745765 4.358196 3.061495 2.141784 0.975331 1.541016 3.702803 0.000000 3.782655 4.706459 3.360350 0.961765 4.170070 3.898125 3.779773 3.403806 5.057531 3.426574 0.000000 3.267634 4.123863 2.650978 1.558928 3.496357 3.426420 3.705125 3.395433 4.362962 3.528782 0.983029 0.000000 2.833110 3.549821 3.087103 3.606569 4.150535 3.525602 2.785853 1.828765 4.665291 3.064519 2.922604 3.064380 0.000000 1.904725 2.590232 2.317735 3.774203 4.081961 3.651481 3.302768 2.395854 4.507862 3.727277 3.178165 3.075195 0.974081 0.000000 3.006373 3.873008 3.073096 2.668157 4.229656 3.672410 3.036427 2.223607 4.901069 3.041663 2.026977 2.351596 0.969125 1.523406 0.000000 5.798141 6.599308 5.398651 3.528630 4.216173 3.553906 2.818012 3.050455 5.060040 1.884969 2.820758 3.283211 3.831529 4.560630 3.324441 0.000000 6.397732 7.231345 6.093096 3.877372 5.136780 4.416402 3.450384 3.580159 5.955603 2.518464 3.307614 3.955769 4.176605 5.005673 3.656905 0.961313 0.000000 5.137218 5.992541 4.720240 2.554612 4.122955 3.580149 3.050989 3.047534 5.026788 2.287156 1.869041 2.425342 3.414150 4.047062 2.727161 0.974966 1.549139 0.000000 2.800897 3.338605 1.856528 3.248779 2.612217 3.024461 3.997015 3.821540 3.281750 4.168406 2.775467 1.800744 3.774430 3.409387 3.457871 4.518724 5.353384 3.869448 0.000000 3.510603 3.940870 2.539538 3.675205 3.080409 3.682461 4.810585 4.728776 3.687664 4.924911 3.373355 2.404368 4.723838 4.340683 4.352305 5.114907 5.967131 4.462578 0.962145 0.000000 3.189424 3.609623 2.327880 3.862369 1.613807 2.138552 3.358521 3.371026 2.305027 3.629283 3.194984 2.308756 3.780341 3.513439 3.624745 4.285610 5.185969 3.829065 1.003276 1.575078 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:-2.7749,-.7425,-.635;-3.5212,-.2626,-1.0041;-2.4828,-.2432,.1504;.2018,-2.2842,1.8124;-.1699,2.4511,.2329;.4535,1.9868,-.402;1.3717,1.043,-1.3512;.8271,.2719,-1.6201;-.5687,3.18,-.2497;2.0788,.6515,-.8053;.4187,-1.5571,1.2214;-.2277,-.8408,1.4095;-.1715,-1.2601,-1.6255;-1.1279,-1.1093,-1.5187;.0883,-1.6482,-.7764;2.9011,-.4248,.5057;3.5499,-1.0913,.2629;2.1351,-.908,.8668;-1.4136,.5132,1.4662;-1.7152,.8083,2.3309;-.9841,1.3069,1.0279; 1.3166637 0.9502554 0.8517832 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= 2.18D-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 -535.325868728678 -535.342024332067 -0.016155603389 -535.342131829512 -0.000107497446 -535.342198023622 -0.000066194110 -535.342213406029 -0.000015382407 -535.342213573491 -0.000000167462 -535.342213615949 -0.000000042457 -535.342213619813 -0.000000003865 -535.342213619854 -0.000000000041 -535.342213619875 -0.000000000021 -535.342213620 10 5.335514624810e+02 -2.043175786705e+03 5.859907861961e+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. PT575.400S Mon Apr 24 14:16:11 2023 -19.14859 -19.14852 -19.12938 -19.12538 -19.12281 -19.10384 -19.10003 -1.04324 -1.03193 -1.01708 -1.01438 -1.00861 -0.99411 -0.98097 -0.56756 -0.55781 -0.54436 -0.53894 -0.53320 -0.51304 -0.50795 -0.44960 -0.43136 -0.41375 -0.39908 -0.39364 -0.38208 -0.36121 -0.34780 -0.34186 -0.32505 -0.32368 -0.31810 -0.30658 -0.29491 -0.01020 0.02131 0.03787 0.03914 0.05224 0.08429 0.10088 0.10875 0.11795 0.12234 0.13040 0.13669 0.14522 0.15381 0.16236 0.16678 0.17476 0.17926 0.18749 0.20007 0.20774 0.21688 0.22079 0.22470 0.23722 0.24283 0.25178 0.25394 0.26195 0.26553 0.27379 0.27628 0.28909 0.30656 0.31192 0.32080 0.34679 0.35692 0.37569 0.40442 0.41467 0.42198 0.46361 0.47702 0.48411 0.48646 0.49133 0.51429 0.52817 0.53466 0.55414 0.55544 0.56167 0.57729 0.58274 0.60079 0.61562 0.61841 0.63062 0.64830 0.66018 0.68729 0.69738 0.70448 0.71495 0.72964 0.75826 0.76310 0.77635 0.79335 0.80099 0.81601 0.82353 0.83945 0.84544 0.85522 0.86389 0.87250 0.87884 0.89591 0.90332 0.91224 0.92174 0.92895 0.93557 0.94846 0.96112 0.96770 0.97076 0.97696 0.99204 0.99724 1.01931 1.02874 1.04202 1.05290 1.05879 1.07472 1.07979 1.08231 1.09478 1.10326 1.11022 1.12568 1.13134 1.13821 1.16217 1.16940 1.17739 1.19318 1.20260 1.20566 1.23599 1.23684 1.26803 1.26843 1.27808 1.29593 1.30032 1.30940 1.32872 1.33839 1.35299 1.36831 1.37695 1.38914 1.41470 1.42336 1.45073 1.46086 1.49791 1.50654 1.52021 1.52983 1.54542 1.55175 1.56837 1.57053 1.60360 1.60897 1.64246 1.68413 1.71033 1.72811 1.76120 1.80812 1.81593 1.84100 1.87545 1.93631 1.95961 1.96960 2.04784 2.07830 2.09326 2.11325 2.13319 2.21632 2.23894 2.24325 2.29807 2.67912 2.68959 2.69949 2.71185 2.72114 2.74399 2.76211 2.78196 2.81317 2.86102 2.88763 2.89906 2.93236 2.94568 3.07770 3.09259 3.11822 3.13900 3.15948 3.19399 3.21715 3.22199 3.24422 3.25348 3.26857 3.29654 3.31465 3.33078 3.34801 3.35584 3.35880 3.38735 3.39665 3.40336 3.41343 3.42169 3.43680 3.45347 3.46317 3.47902 3.48039 3.49323 3.50702 3.51585 3.52799 3.54689 3.55283 3.56381 3.63814 3.74880 3.78042 3.80974 3.83468 3.86803 3.92215 3.96434 3.99657 4.00643 4.00992 4.01501 4.03217 4.11844 4.12874 4.15036 4.15593 4.16109 4.19231 4.21132 4.26285 4.27921 4.29754 4.32315 4.33530 4.35154 4.35827 4.38144 4.40624 4.61605 4.62640 4.63269 4.63949 4.65893 4.70113 4.73436 4.79118 4.81280 4.84114 4.84466 4.86794 4.87781 4.90143 5.06805 5.07453 5.08360 5.09791 5.10745 5.11979 5.12900 5.14422 5.15844 5.17900 5.18730 5.20179 5.22415 5.23254 5.25386 5.25915 5.27669 5.28738 5.29552 5.30243 5.32143 5.32499 5.34652 5.36249 5.37574 5.38283 5.41147 5.41827 5.43485 5.46198 5.47323 5.47825 5.48643 5.50570 5.51197 5.53963 5.55439 5.55854 5.58158 5.58532 5.60202 5.60439 5.61827 5.62615 5.65153 5.67384 5.70727 5.72295 5.74971 5.77417 5.77911 5.78112 5.81130 5.82801 5.84947 5.92291 6.88450 6.92082 6.95933 6.97043 6.97622 6.99220 7.01221 7.01254 7.03320 7.06064 7.07076 7.08461 7.10436 7.14195 14.34201 14.34860 14.36206 14.36622 14.37063 14.38186 14.39115 14.39856 14.40280 14.42020 14.42322 14.43303 14.44103 14.44511 14.45156 14.45842 14.46412 14.47505 14.48691 14.48904 14.49952 14.64547 14.65714 14.66401 14.66649 14.66960 14.69149 14.70017 15.01906 15.04216 15.05362 15.07347 15.07937 15.09576 15.11970 49.98038 49.98265 49.99472 50.04030 50.04602 50.05636 50.07672 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 -0.626582 0.230054 0.384061 0.250314 -0.744615 0.502735 -0.715516 0.373725 0.229230 0.350747 -0.647593 0.406917 -0.629531 0.350094 0.288877 -0.629134 0.229874 0.385496 -0.748271 0.253514 0.505604 -0.00000 -2.6275 -0.3290 3.3809 4.2945 -39.8019 -42.1609 -46.3154 -12.4724 -0.9396 -6.1546 2.9575 0.5985 -3.5560 -12.4724 -0.9396 -6.1546 -10.0332 5.6821 32.8219 -0.0992 -4.9934 -8.5291 -23.4205 -1.0242 11.9943 0.6841 -694.2440 -451.7021 -384.2700 -106.9262 14.3463 -55.6192 -65.3188 -15.9312 -11.9685 -229.5958 -201.1931 -153.5079 5.2641 3.0244 -18.0388 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF91 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3422136 RMSD=1.731e-09 Dipole=-0.0770075,0.569932,-1.588683 Quadrupole=2.2488223,-0.7701149,-1.4787074,-10.277663,-1.5720652,-1.1851499 PG=C01 [X(H14O7)] 0 0.4224209649 2.902789403 -0.3159585385 0 -0.1250265383 3.674922558 -0.1498992929 0 -0.080601674 2.329521062 -0.9240987533 0 2.1813957693 -0.5214515682 -1.8674819823 0 -2.4651131205 -0.1511040772 -0.0428743127 0 -1.8909554958 -0.4926880428 0.7060081964 0 -0.7871129652 -0.9652763047 1.7982797423 0 -0.0760057224 -0.2889110173 1.8144125097 0 -3.2092568701 0.3036737835 0.3602405134 0 -0.3422642795 -1.7650242147 1.4609625989 0 1.5220847348 -0.6134750203 -1.1733397811 0 0.7210433016 -0.1348625213 -1.4825475208 0 1.317008042 0.8098544147 1.3710052288 0 1.0420119329 1.663628203 0.9911613317 0 1.6853434514 0.3364236864 0.6098242905 0 0.7516227404 -2.8451886417 0.370200284 0 1.5067401415 -3.3139179624 0.7365508413 0 1.1138914969 -2.1872713051 -0.2514622086 0 -0.7714870075 0.8298820756 -1.7728951233 0 -1.1509168614 0.8125848981 -2.6568957995 0 -1.4789751554 0.4824768815 -1.1521437727