Gaussian 16 GINC-CIBELES2-245 LAMSABHI Optimization 6Agua-solo CONF25 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0065,-1.4028,1.7415;-.9888,-1.0588,2.6401;-1.3432,-.6536,1.1932;.7397,2.1128,1.4111;-1.0057,.7349,-2.7884;.5999,-1.6013,1.211;-1.8355,.6644,.2093;-1.6308,.343,-.69;1.5365,.2407,-.9923;2.4084,.2862,-1.3968;-1.1137,1.3003,.3891;1.5795,-.4887,-.323;-.8635,-.0987,-2.3314;.0398,-.0212,-1.966;.4338,2.2712,.5131;.9311,1.6263,-.0302;1.5153,-1.6907,.8502;1.5016,-2.5183,.3598; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212890/Gau-1697.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212890/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 6Agua-solo CONF25 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 3 4 5 6 7 7 8 9 9 9 9 11 12 13 15 17 2 3 6 7 15 13 17 8 11 13 10 12 14 16 15 17 14 16 18 0.9623 0.9876 1.7033 1.7168 0.9618 0.9612 0.9881 0.9767 0.9787 1.8649 0.9622 0.9909 1.8047 1.7923 1.831 1.6808 0.9775 0.9789 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 8 10 10 10 12 12 14 5 5 8 4 4 11 6 6 12 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 12 14 16 14 16 16 8 14 14 11 16 16 12 18 18 104.6805 108.3704 103.7099 102.413 100.49 103.2017 106.233 122.1119 119.6783 107.0727 102.7742 96.9879 98.7567 104.2216 91.858 104.1654 104.3639 92.4361 103.0297 104.5245 105.0655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 7 7 9 9 9 1 1 7 7 9 9 9 3 6 8 11 12 14 16 3 6 8 11 12 14 16 7 17 13 15 17 13 15 7 17 13 15 17 13 15 9 4 6 2 4 1 1 9 4 6 2 4 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.7517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7101 174.2755 179.3613 177.0651 171.1723 169.812 180.6566 183.3157 191.7288 168.0465 175.8647 172.3946 186.0258 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 2 2 6 6 2 2 3 3 3 3 11 11 3 3 8 8 10 10 12 12 16 16 10 10 12 12 14 14 10 10 14 14 16 16 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 17 17 17 17 13 13 13 13 15 15 15 15 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 8 11 8 11 12 18 12 18 5 14 5 14 4 16 4 16 5 8 5 8 5 8 4 11 4 11 4 11 6 18 6 18 6 18 166.8288 61.0305 53.9249 -51.8734 -111.023 140.1409 -0.3633 -109.1994 -169.2291 -65.1838 -67.3651 36.6802 -33.9407 70.541 -137.6229 -33.1411 -70.9944 -168.6047 164.5103 66.9001 60.156 -37.4542 -87.6122 169.076 30.6183 -72.6936 138.8802 35.5684 177.2721 -73.997 -49.9914 58.7395 50.3471 159.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 296.6378464586 18 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= 204 RedAO= T EigKep= 2.88D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00159 0.00284 0.00390 0.00429 0.00558 0.00695 0.01128 0.01211 0.01434 0.01612 0.01762 0.01878 0.02926 0.03715 0.04014 0.04187 0.04366 0.04660 0.05001 0.05092 0.05494 0.05690 0.05906 0.06211 0.06394 0.06785 0.06849 0.07353 0.07940 0.08171 0.08448 0.08527 0.09552 0.10733 0.12555 0.46822 0.47525 0.48468 0.49262 0.49730 0.50194 0.51392 0.54925 0.54995 0.55235 0.55415 0.56123 -4.58419173e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.82360 1.86630 3.31969 3.32666 1.82359 1.82363 1.86463 1.85207 1.85123 3.49901 1.82372 1.86882 3.41530 3.40534 3.50857 3.27933 1.85442 1.85503 1.82371 1.83818 1.93206 1.83107 1.76212 1.77387 1.80031 1.85589 2.12773 2.11415 1.83993 1.80855 1.68043 1.90832 1.83534 1.63252 1.93718 1.83229 1.62520 1.82033 1.83807 1.93157 3.05763 3.07820 2.98552 3.14546 3.04327 2.95073 3.00380 3.09664 3.17798 3.29375 2.90605 3.04519 3.07182 3.26136 3.02543 1.18390 0.98750 -0.85404 -2.09656 2.15876 -0.13274 -2.16061 -3.12017 -1.27091 -1.32663 0.52263 -0.66502 1.18169 -2.44907 -0.60235 -0.97838 -2.88616 -3.10042 1.27498 1.35160 -0.55618 -1.43003 2.91751 0.67295 -1.26270 2.53315 0.59751 -3.08305 -1.12591 -0.77523 1.18191 0.94993 2.90706 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00073 0.00051 -0.00000 -0.00001 -0.00005 -0.00002 -0.00002 -0.00019 0.00001 0.00002 -0.00008 -0.00016 -0.00000 0.00008 -0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00042 -0.00006 0.00019 0.00005 -0.00011 0.00020 0.00021 -0.00020 -0.00004 -0.00012 0.00015 0.00002 0.00031 0.00086 -0.00004 -0.00010 0.00004 0.00001 -0.00022 -0.00003 0.00003 0.00000 0.00021 0.00024 -0.00032 0.00011 -0.00013 -0.00026 0.00009 -0.00005 0.00008 -0.00006 -0.00027 -0.00008 -0.00015 0.00010 0.00003 0.00014 0.00030 -0.00012 0.00004 -0.00060 -0.00045 -0.00041 -0.00025 0.00007 0.00008 0.00009 0.00010 -0.00013 -0.00036 0.00010 -0.00012 0.00023 0.00000 0.00143 0.00051 0.00129 0.00037 0.00107 0.00015 0.00015 0.00011 0.00011 0.00007 -0.00003 -0.00007 0.00000 -0.00005 0.00073 0.00051 -0.00000 -0.00001 -0.00005 -0.00002 -0.00002 -0.00019 0.00001 0.00002 -0.00008 -0.00016 -0.00000 0.00008 -0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00042 -0.00006 0.00019 0.00005 -0.00011 0.00020 0.00021 -0.00020 -0.00004 -0.00012 0.00015 0.00002 0.00031 0.00086 -0.00004 -0.00010 0.00004 0.00001 -0.00022 -0.00003 0.00003 0.00000 0.00021 0.00024 -0.00032 0.00011 -0.00013 -0.00026 0.00009 -0.00005 0.00008 -0.00006 -0.00027 -0.00008 -0.00015 0.00010 0.00003 0.00014 0.00030 -0.00012 0.00004 -0.00060 -0.00045 -0.00041 -0.00025 0.00007 0.00008 0.00009 0.00010 -0.00013 -0.00036 0.00010 -0.00012 0.00023 0.00000 0.00143 0.00051 0.00129 0.00037 0.00107 0.00015 0.00015 0.00011 0.00011 0.00007 -0.00003 -0.00007 1.82360 1.86625 3.32042 3.32717 1.82359 1.82362 1.86459 1.85205 1.85121 3.49882 1.82374 1.86884 3.41522 3.40518 3.50857 3.27941 1.85442 1.85505 1.82371 1.83814 1.93207 1.83065 1.76207 1.77406 1.80036 1.85578 2.12792 2.11436 1.83974 1.80850 1.68030 1.90847 1.83537 1.63283 1.93803 1.83226 1.62510 1.82038 1.83808 1.93135 3.05760 3.07822 2.98552 3.14567 3.04351 2.95041 3.00391 3.09651 3.17773 3.29385 2.90600 3.04528 3.07175 3.26109 3.02536 1.18374 0.98761 -0.85401 -2.09642 2.15906 -0.13286 -2.16057 -3.12077 -1.27136 -1.32704 0.52237 -0.66495 1.18177 -2.44898 -0.60226 -0.97851 -2.88651 -3.10033 1.27486 1.35183 -0.55618 -1.42860 2.91802 0.67424 -1.26232 2.53423 0.59766 -3.08289 -1.12580 -0.77511 1.18198 0.94990 2.90699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.001512 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.292033e-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 1 1 1 3 4 5 6 7 7 8 9 9 9 9 11 12 13 15 17 2 3 6 7 15 13 17 8 11 13 10 12 14 16 15 17 14 16 18 0.965 0.9876 1.7567 1.7604 0.965 0.965 0.9867 0.9801 0.9796 1.8516 0.9651 0.9889 1.8073 1.802 1.8567 1.7353 0.9813 0.9816 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 3 8 10 10 10 12 12 14 5 5 8 4 4 11 6 6 12 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 12 14 16 14 16 16 8 14 14 11 16 16 12 18 18 105.3197 110.6987 104.9124 100.9621 101.6351 103.1502 106.3347 121.9097 121.1318 105.4205 103.6221 96.2813 109.3388 105.1575 93.5364 110.9921 104.9827 93.117 104.2974 105.3138 110.6708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 7 7 9 9 9 1 1 7 7 9 9 3 6 8 11 12 14 16 3 6 8 11 12 14 7 17 13 15 17 13 15 7 17 13 15 17 13 9 4 6 2 4 1 1 9 4 6 2 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.1895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.3677 171.0577 180.2218 174.3665 169.0642 172.105 177.4245 182.085 188.7181 166.5045 174.4767 176.0022 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 2 2 6 6 2 2 3 3 3 3 11 11 3 3 8 8 10 10 12 12 16 16 10 10 12 12 14 14 10 10 14 14 16 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 17 17 17 17 13 13 13 13 15 15 15 15 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 8 11 8 11 12 18 12 18 5 14 5 14 4 16 4 16 5 8 5 8 5 8 4 11 4 11 4 11 6 18 6 18 6 173.3446 67.8323 56.5797 -48.9327 -120.1239 123.6878 -7.6055 -123.7938 -178.7726 -72.818 -76.0102 29.9444 -38.103 67.7058 -140.3211 -34.5123 -56.0568 -165.3646 -177.6412 73.051 77.441 -31.8667 -81.9346 167.1611 38.5572 -72.3471 145.139 34.2347 -176.6456 -64.51 -44.4172 67.7185 54.4267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0146104696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0065,-1.4028,1.7415;-.9888,-1.0587,2.6401;-1.3432,-.6536,1.1932;.7397,2.1128,1.4111;-1.0057,.7349,-2.7884;.5999,-1.6013,1.211;-1.8355,.6644,.2093;-1.6308,.343,-.69;1.5365,.2407,-.9923;2.4084,.2862,-1.3968;-1.1137,1.3003,.3891;1.5795,-.4887,-.3229;-.8635,-.0987,-2.3314;.0398,-.0212,-1.966;.4338,2.2712,.5131;.9311,1.6263,-.0302;1.5154,-1.6907,.8502;1.5016,-2.5183,.3598; 0.000000 0.962346 0.000000 0.987625 1.543777 0.000000 3.939213 3.815292 3.469626 0.000000 5.008979 5.717156 4.230226 4.751938 0.000000 1.703254 2.204620 2.161907 3.722044 4.902111 0.000000 2.703365 3.097534 1.716786 3.189644 3.111258 3.473838 0.000000 3.057752 3.669679 2.149949 3.628506 2.224310 3.517057 0.976742 0.000000 4.079388 4.610824 3.724062 3.148960 3.151710 3.020686 3.604728 3.183347 0.000000 4.935866 5.444794 4.654601 3.742306 3.714036 3.692407 4.553377 4.100933 0.962197 0.000000 3.024485 3.263099 2.125306 2.267073 3.229238 3.468596 0.978664 1.532458 3.170943 4.077118 0.000000 3.432855 3.962353 3.296614 3.237250 3.776102 2.133155 3.643497 3.336497 0.990902 1.562296 3.310731 0.000000 4.278949 5.064840 3.600062 4.633250 0.961236 4.116736 2.825267 1.864880 2.769221 3.424491 3.069342 3.186562 0.000000 4.092532 4.832193 3.506102 4.055654 1.530079 3.592127 2.952738 2.133420 1.804682 2.455365 2.936561 2.299733 0.977496 0.000000 4.132957 4.199524 3.489141 0.961795 3.915669 3.938328 2.797111 3.070499 2.757761 3.389206 1.831018 3.102997 3.923070 3.399434 0.000000 4.008573 4.245677 3.444825 1.533116 3.486246 3.473860 2.938856 2.940358 1.792308 2.417840 2.112643 2.231509 3.389997 2.693747 0.978907 0.000000 2.690133 3.142236 3.060148 3.922079 5.047658 0.988077 4.145544 4.050479 2.669366 3.123261 4.008868 1.680829 4.279720 3.591021 4.120682 3.481288 0.000000 3.073096 3.678587 3.502099 4.809612 5.175055 1.542285 4.613956 4.370470 3.072658 3.431194 4.628478 2.142743 4.323288 3.712366 4.909455 4.201859 0.962053 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.0879,-1.2362,-.3539;2.5085,-1.6113,.4262;1.141,-1.5075,-.2825;-.3161,-.2738,2.6146;-2.6443,-.0842,-1.5236;2.0374,.4568,-.1748;-.5263,-1.8868,-.1291;-.9352,-1.3137,-.8062;-.6913,1.7,.1899;-.9071,2.6277,.3262;-.7371,-1.4278,.7091;.2934,1.6566,.0884;-1.7306,.0601,-1.7848;-1.4059,.7371,-1.1589;-1.1125,-.268,2.0753;-1.0077,.5141,1.4959;1.9503,1.4374,-.0906;2.1536,1.774,-.9686; 1.5664123 1.3386403 1.1919389 -19.12698 -19.12292 -19.12282 -19.12252 -19.12171 -19.11394 -1.02901 -1.01723 -1.01494 -1.01226 -0.99927 -0.99406 -0.54271 -0.53225 -0.53072 -0.52920 -0.52815 -0.52094 -0.43204 -0.42501 -0.40644 -0.40056 -0.39224 -0.37651 -0.32849 -0.32376 -0.32349 -0.32216 -0.32002 -0.31506 0.00884 0.05109 0.05712 0.06036 0.08983 0.10263 0.11768 0.12223 0.12275 0.14717 0.15148 0.15574 0.16878 0.17003 0.17704 0.18010 0.19753 0.20628 0.21104 0.21819 0.22953 0.24403 0.24810 0.25422 0.25544 0.26479 0.28155 0.28450 0.29314 0.30069 0.34222 0.36898 0.40649 0.41556 0.44302 0.46877 0.49442 0.50955 0.52106 0.53122 0.54483 0.56545 0.59258 0.60715 0.62746 0.63766 0.64826 0.65599 0.90985 0.93283 0.95373 0.95820 0.98865 0.99460 1.01461 1.02317 1.02740 1.03855 1.04405 1.06653 1.07215 1.08853 1.09321 1.09880 1.11028 1.13618 1.19953 1.21925 1.24691 1.26062 1.28047 1.31291 1.31749 1.32510 1.34682 1.37394 1.38190 1.39152 1.41309 1.43981 1.44222 1.46751 1.50794 1.54253 1.57481 1.58576 1.60153 1.63204 1.63811 1.68392 1.70503 1.72284 1.74157 1.76761 1.80365 1.84461 2.01729 2.02705 2.03378 2.04364 2.06706 2.25950 2.29691 2.32349 2.32641 2.33465 2.39738 2.45101 2.57518 2.59311 2.61681 2.62530 2.64152 2.67796 2.72306 2.73232 2.75764 2.77161 2.80438 2.84330 3.06779 3.07005 3.09616 3.09979 3.11023 3.11395 3.13549 3.14077 3.15732 3.17894 3.18284 3.19522 3.29645 3.31434 3.32446 3.33347 3.34169 3.37713 3.65482 3.68389 3.71392 3.73147 3.75328 3.78077 3.89663 3.90362 3.91498 3.92246 3.93240 3.94999 4.98650 5.00545 5.01283 5.03480 5.03654 5.04744 5.36728 5.37628 5.40266 5.41429 5.45218 5.50063 5.65003 5.66653 5.67055 5.68192 5.68957 5.74969 49.87576 49.88273 49.89614 49.92126 49.93923 49.97192 1-A. 0.5634 4.6126 2.0669 5.0858 -39.1819 -39.7840 -45.0791 -5.4472 4.7400 -5.0438 2.1664 1.5644 -3.7308 -5.4472 4.7400 -5.0438 -18.9491 47.4282 21.0796 0.2621 -0.5214 -10.6274 23.2176 2.7435 3.2141 -20.2820 -521.8486 -429.6686 -381.4145 -20.3254 52.2664 -44.8122 -16.1162 8.4021 -5.0380 -166.7786 -178.2792 -129.4660 -29.6318 -4.8906 6.6257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0793,-1.4635,1.6751;-1.1267,-1.2513,2.6153;-1.3955,-.6526,1.2083;.8639,2.2658,1.4051;-1.0384,.5301,-2.9232;.5908,-1.6562,1.1654;-1.8556,.7524,.2527;-1.6543,.436,-.6528;1.5619,.2818,-1.0127;2.4177,.3262,-1.4566;-1.119,1.3699,.4419;1.6198,-.4689,-.3715;-.892,-.1359,-2.2404;.0249,.0165,-1.9256;.4749,2.3186,.5235;.961,1.6522,-.0087;1.5241,-1.6995,.8483;1.6197,-2.5761,.4561; 0.000000 0.965006 0.000000 0.987604 1.552480 0.000000 4.213799 4.218594 3.695977 0.000000 5.012019 5.818598 4.312307 5.036439 0.000000 1.756705 2.283773 2.225829 3.938800 4.914387 0.000000 2.745174 3.182444 1.760392 3.318711 3.286912 3.552375 0.000000 3.058996 3.715565 2.171564 3.731482 2.354383 3.566989 0.980072 0.000000 4.152841 4.768753 3.814744 3.204569 3.236280 3.072982 3.674544 3.239945 0.000000 5.023859 5.624143 4.753961 3.790204 3.759968 3.760656 4.622180 4.152008 0.965073 0.000000 3.090341 3.405008 2.180423 2.379517 3.469316 3.550241 0.979626 1.535274 3.238426 4.147544 0.000000 3.530264 4.132308 3.409033 3.347539 3.817776 2.197904 3.736263 3.408443 0.988937 1.564035 3.397628 0.000000 4.138603 4.987600 3.523317 4.705355 0.965023 4.013645 2.816522 1.851598 2.775511 3.432517 3.084397 3.148467 0.000000 4.046558 4.853156 3.505247 4.105681 1.545794 3.559909 2.970310 2.148384 1.807299 2.457962 2.957249 2.279214 0.981318 0.000000 4.248005 4.436705 3.577026 0.965003 4.167629 4.027987 2.820893 3.075905 2.773156 3.415447 1.856655 3.143565 3.941068 3.391220 0.000000 4.087187 4.435488 3.513681 1.544232 3.708262 3.530053 2.968322 2.955233 1.802027 2.444773 2.146857 2.250494 3.407509 2.688175 0.981642 0.000000 2.741738 3.217117 3.122469 4.058248 5.075634 0.986721 4.217735 4.112883 2.718491 3.195981 4.070941 1.735349 4.221664 3.589882 4.165516 3.505068 0.000000 3.163595 3.736256 3.654713 4.991537 5.304094 1.551761 4.816420 4.584859 3.213719 3.566259 4.803270 2.263878 4.419726 3.864929 5.027228 4.304453 0.965067 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1061,-1.2772,-.1875;2.5672,-1.6529,.5724;1.166,-1.5636,-.0899;-.6759,-.0109,2.7131;-2.4205,-.133,-2.01;2.0581,.4756,-.0803;-.5526,-1.9318,.0097;-.8998,-1.4056,-.7407;-.7416,1.7378,.0285;-.9938,2.669,.0517;-.8218,-1.4082,.7926;.2467,1.7179,-.001;-1.4598,-.0977,-1.9257;-1.2842,.634,-1.2958;-1.3335,-.1062,2.0133;-1.148,.6282,1.389;1.9619,1.4543,-.0007;2.3622,1.8157,-.801; 1.5137206 1.3280108 1.1735917 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 3.38D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 2.21661114e-01 1.81473434e+00 8.13191364e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.000342533 -0.002091161 -0.000226440 -0.000086984 0.000251265 0.003165977 -0.000990082 0.001458284 -0.000798840 0.001089721 0.000371395 0.003579265 -0.001175432 0.003065399 -0.003044011 -0.001320363 -0.000086281 0.000566205 -0.002676666 -0.000292133 0.001245361 0.000449310 -0.000546320 -0.002344574 -0.001976510 0.001632089 -0.000784377 0.002482998 0.000208801 -0.001385298 0.001066063 0.001562948 0.000149811 0.000520976 -0.000516376 0.000424945 -0.002316017 -0.003137284 0.000902032 0.003410052 0.000449670 0.001666178 -0.001975103 0.002149323 -0.000951678 0.001255677 -0.002155282 -0.002074853 0.001570480 0.000968203 0.001299758 0.001014415 -0.003292540 -0.001389461 0.003579265 0.001713448 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877906146435 -458.877924839057 -0.000018692621 -458.877924651296 0.000000187761 -458.877925166580 -0.000000515284 -458.877925170672 -0.000000004092 -458.877925171282 -0.000000000610 -458.877925171341 -0.000000000060 -458.877925171 7 4.572909243232e+02 -1.672545345888e+03 4.627146675311e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT5719.300S Fri Sep 30 02:37:12 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.760353 0.315450 0.438247 0.309077 0.310204 0.432309 -0.761086 0.366335 -0.780933 0.343819 0.383028 0.447325 -0.712018 0.402546 -0.704507 0.401569 -0.744659 0.313648 -0.00000 -19.13007 -19.12398 -19.12312 -19.12288 -19.12233 -19.11357 -1.02699 -1.01526 -1.01310 -1.01006 -1.00000 -0.99302 -0.54448 -0.53285 -0.53097 -0.52926 -0.52759 -0.51818 -0.42953 -0.42388 -0.40335 -0.39904 -0.39149 -0.37490 -0.33042 -0.32437 -0.32338 -0.32224 -0.32005 -0.31458 0.00879 0.05060 0.05665 0.05842 0.08804 0.10276 0.11715 0.12172 0.12251 0.14613 0.14971 0.15893 0.16418 0.16584 0.17118 0.18062 0.19367 0.20391 0.21190 0.21544 0.23200 0.24134 0.24678 0.25309 0.26598 0.27475 0.27667 0.28034 0.28497 0.29343 0.32654 0.35868 0.38258 0.39991 0.44264 0.46019 0.49449 0.51008 0.51494 0.52849 0.54551 0.56387 0.58316 0.60237 0.61822 0.63167 0.63274 0.64870 0.90994 0.94520 0.95248 0.97297 0.99901 1.00352 1.01185 1.02441 1.02891 1.03586 1.04674 1.06183 1.07024 1.08515 1.08628 1.09399 1.10155 1.12225 1.21398 1.22519 1.24674 1.26640 1.27260 1.29979 1.30943 1.31943 1.33381 1.36990 1.37347 1.38659 1.39229 1.42257 1.42608 1.45416 1.48844 1.53715 1.57021 1.59037 1.59676 1.62796 1.63328 1.67884 1.69276 1.72121 1.74261 1.75599 1.80697 1.83989 2.01617 2.02634 2.03083 2.03812 2.05706 2.23914 2.28154 2.30116 2.30822 2.31372 2.37304 2.43134 2.56340 2.56610 2.58016 2.58692 2.60008 2.67558 2.70042 2.71472 2.75361 2.76186 2.77500 2.81816 3.06560 3.06920 3.08866 3.09860 3.10158 3.11216 3.13502 3.13639 3.14810 3.16786 3.17156 3.18653 3.29264 3.30210 3.32110 3.32675 3.33215 3.36684 3.67141 3.68523 3.70868 3.72196 3.73492 3.75237 3.89447 3.89861 3.90996 3.91501 3.92410 3.93461 4.98941 4.99585 5.00320 5.02704 5.03107 5.03513 5.35213 5.37208 5.39449 5.40549 5.44374 5.48619 5.64038 5.65105 5.66178 5.67380 5.68478 5.72533 49.86881 49.87576 49.88563 49.91183 49.92995 49.95594 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.750983 0.318329 0.423092 0.313105 0.320390 0.421047 -0.751902 0.373185 -0.756128 0.344089 0.378300 0.428498 -0.732147 0.405272 -0.713116 0.399297 -0.738204 0.317876 -0.00000 1.78170558e-01 2.09266649e+00 5.28925142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4529 5.3190 1.3444 5.5050 -37.0927 -39.2946 -41.4057 -5.3247 7.0543 -5.7295 2.1717 -0.0302 -2.1414 -5.3247 7.0543 -5.7295 -4.6229 51.2444 25.5386 1.7745 4.3841 -22.4195 9.6895 2.6286 -0.8698 -18.5929 -513.6179 -442.7459 -353.6851 -12.4721 72.5555 -46.5963 -21.7097 20.3876 -3.6482 -157.0104 -153.7043 -135.4482 -38.1830 -1.2736 2.8156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8779252 4.343E-9 8.355E-6 -3.2832067,-4.8816673,8.1648741,-1.02453,-3.3409931,-1.0224279 C01 [X(H12O6)] 2.1533928 -0.1459858 -0.1798529 -0.000017002 -0.000001872 0.000007180 -0.000008543 0.000010177 0.000003245 0.000002417 0.000000969 -0.000004656 0.000010118 0.000008101 -0.000006772 0.000005233 -0.000000711 -0.000002436 -0.000002107 0.000007717 -0.000000435 0.000007693 0.000008720 -0.000004090 -0.000001683 -0.000003065 -0.000009073 -0.000005800 0.000012612 -0.000003074 0.000006237 -0.000007378 0.000005151 -0.000004618 0.000004399 -0.000018688 -0.000002538 -0.000018163 0.000011378 0.000000994 -0.000009228 0.000007454 0.000018369 -0.000006342 0.000001080 -0.000007149 0.000009565 0.000009001 0.000001226 -0.000018983 -0.000012330 0.000001314 0.000005130 0.000011828 -0.000004162 -0.000001645 0.000005237 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0793,-1.4635,1.6751;-1.1267,-1.2513,2.6153;-1.3955,-.6526,1.2083;.8639,2.2658,1.4051;-1.0384,.5301,-2.9232;.5908,-1.6562,1.1654;-1.8556,.7524,.2527;-1.6543,.436,-.6528;1.5619,.2818,-1.0127;2.4177,.3262,-1.4566;-1.119,1.3699,.4419;1.6198,-.4689,-.3715;-.892,-.1359,-2.2404;.0249,.0165,-1.9256;.4749,2.3186,.5235;.961,1.6522,-.0087;1.5241,-1.6995,.8483;1.6197,-2.5761,.4561; Gaussian 16 GINC-CIBELES2-245 LAMSABHI Optimization 6Agua-solo CONF25 water EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0793,-1.4635,1.6751;-1.1267,-1.2513,2.6153;-1.3955,-.6526,1.2083;.8639,2.2658,1.4051;-1.0384,.5301,-2.9232;.5908,-1.6562,1.1654;-1.8556,.7524,.2527;-1.6543,.436,-.6528;1.5619,.2818,-1.0127;2.4177,.3262,-1.4566;-1.119,1.3699,.4419;1.6198,-.4689,-.3715;-.892,-.1359,-2.2404;.0249,.0165,-1.9256;.4749,2.3186,.5235;.961,1.6522,-.0087;1.5241,-1.6995,.8483;1.6197,-2.5761,.4561; Optimization 6Agua-solo CONF25 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF25/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 5 6 7 7 8 9 9 9 9 11 12 13 15 17 2 3 6 7 15 13 17 8 11 13 10 12 14 16 15 17 14 16 18 0.965 0.9876 1.7567 1.7604 0.965 0.965 0.9867 0.9801 0.9796 1.8516 0.9651 0.9889 1.8073 1.802 1.8567 1.7353 0.9813 0.9816 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 8 10 10 10 12 12 14 5 5 8 4 4 11 6 6 12 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 3 6 6 8 11 11 12 14 16 14 16 16 8 14 14 11 16 16 12 18 18 105.3197 110.6987 104.9124 100.9621 101.6351 103.1502 106.3347 121.9097 121.1318 105.4205 103.6221 96.2813 109.3388 105.1575 93.5364 110.9921 104.9827 93.117 104.2974 105.3138 110.6708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 7 7 9 9 9 1 1 7 7 9 9 9 3 6 8 11 12 14 16 3 6 8 11 12 14 16 7 17 13 15 17 13 15 7 17 13 15 17 13 15 9 4 6 2 4 1 1 9 4 6 2 4 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.1895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3677 171.0577 180.2218 174.3665 169.0642 172.105 177.4245 182.085 188.7181 166.5045 174.4767 176.0022 186.8622 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 2 2 6 6 2 2 3 3 3 3 11 11 3 3 8 8 10 10 12 12 16 16 10 10 12 12 14 14 10 10 14 14 16 16 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 17 17 17 17 13 13 13 13 15 15 15 15 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 8 11 8 11 12 18 12 18 5 14 5 14 4 16 4 16 5 8 5 8 5 8 4 11 4 11 4 11 6 18 6 18 6 18 173.3446 67.8323 56.5797 -48.9327 -120.1239 123.6878 -7.6055 -123.7938 -178.7726 -72.818 -76.0102 29.9444 -38.103 67.7058 -140.3211 -34.5123 -56.0568 -165.3646 -177.6412 73.051 77.441 -31.8667 -81.9346 167.1611 38.5572 -72.3471 145.139 34.2347 -176.6456 -64.51 -44.4172 67.7185 54.4267 166.5624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00077 0.00119 0.00146 0.00176 0.00222 0.00330 0.00350 0.00400 0.00569 0.00641 0.00660 0.00682 0.00887 0.01015 0.01034 0.01093 0.01171 0.01253 0.01279 0.01408 0.01541 0.01601 0.01741 0.01770 0.01843 0.01909 0.01955 0.01973 0.02180 0.04355 0.05443 0.05644 0.06262 0.06408 0.06471 0.42022 0.43069 0.43603 0.43738 0.44907 0.45338 0.46703 0.52627 0.52674 0.52697 0.52705 0.52790 Angle between quadratic step and forces= 63.59 degrees. 1 2 3 0.00126618 0.00000153 0.00000000 0.00000156 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.82360 1.86630 3.31969 3.32666 1.82359 1.82363 1.86463 1.85207 1.85123 3.49901 1.82372 1.86882 3.41530 3.40534 3.50857 3.27933 1.85442 1.85503 1.82371 1.83818 1.93206 1.83107 1.76212 1.77387 1.80031 1.85589 2.12773 2.11415 1.83993 1.80855 1.68043 1.90832 1.83534 1.63252 1.93718 1.83229 1.62520 1.82033 1.83807 1.93157 3.05763 3.07820 2.98552 3.14546 3.04327 2.95073 3.00380 3.09664 3.17798 3.29375 2.90605 3.04519 3.07182 3.26136 3.02543 1.18390 0.98750 -0.85404 -2.09656 2.15876 -0.13274 -2.16061 -3.12017 -1.27091 -1.32663 0.52263 -0.66502 1.18169 -2.44907 -0.60235 -0.97838 -2.88616 -3.10042 1.27498 1.35160 -0.55618 -1.43003 2.91751 0.67295 -1.26270 2.53315 0.59751 -3.08305 -1.12591 -0.77523 1.18191 0.94993 2.90706 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00055 0.00024 -0.00000 0.00001 -0.00002 0.00003 -0.00005 -0.00056 0.00000 0.00007 -0.00057 -0.00072 0.00039 -0.00043 0.00004 0.00006 0.00001 -0.00005 -0.00009 -0.00092 -0.00031 0.00092 0.00001 -0.00000 0.00037 -0.00016 -0.00045 0.00047 -0.00023 -0.00099 -0.00002 0.00025 0.00300 0.00002 -0.00038 0.00020 -0.00003 -0.00076 0.00023 0.00011 0.00025 0.00043 0.00045 -0.00029 0.00041 -0.00013 -0.00019 0.00016 -0.00050 0.00009 -0.00026 -0.00030 -0.00020 -0.00037 0.00030 0.00013 0.00040 0.00114 -0.00015 0.00059 -0.00059 -0.00061 0.00034 0.00032 -0.00088 -0.00073 -0.00065 -0.00051 -0.00146 -0.00040 -0.00131 -0.00025 -0.00165 -0.00059 0.00421 0.00105 0.00445 0.00128 0.00402 0.00085 -0.00008 -0.00030 -0.00006 -0.00027 -0.00020 -0.00042 0.00001 -0.00001 0.00055 0.00024 -0.00000 0.00001 -0.00002 0.00003 -0.00005 -0.00056 0.00000 0.00007 -0.00057 -0.00072 0.00039 -0.00043 0.00004 0.00006 0.00001 -0.00005 -0.00009 -0.00092 -0.00031 0.00092 0.00001 -0.00000 0.00037 -0.00016 -0.00045 0.00047 -0.00023 -0.00099 -0.00002 0.00025 0.00300 0.00002 -0.00038 0.00020 -0.00003 -0.00076 0.00023 0.00011 0.00025 0.00043 0.00045 -0.00029 0.00041 -0.00013 -0.00019 0.00016 -0.00050 0.00009 -0.00026 -0.00030 -0.00020 -0.00037 0.00030 0.00013 0.00040 0.00114 -0.00015 0.00059 -0.00059 -0.00061 0.00034 0.00032 -0.00088 -0.00073 -0.00065 -0.00051 -0.00146 -0.00040 -0.00131 -0.00025 -0.00165 -0.00059 0.00421 0.00105 0.00445 0.00128 0.00402 0.00085 -0.00008 -0.00030 -0.00006 -0.00027 -0.00020 -0.00042 1.82360 1.86629 3.32024 3.32690 1.82359 1.82364 1.86461 1.85210 1.85118 3.49845 1.82373 1.86889 3.41473 3.40462 3.50896 3.27890 1.85446 1.85509 1.82372 1.83813 1.93196 1.83015 1.76181 1.77479 1.80032 1.85589 2.12810 2.11399 1.83948 1.80901 1.68019 1.90733 1.83533 1.63277 1.94018 1.83231 1.62482 1.82053 1.83804 1.93081 3.05786 3.07830 2.98577 3.14589 3.04371 2.95043 3.00420 3.09651 3.17779 3.29391 2.90556 3.04529 3.07156 3.26106 3.02523 1.18353 0.98780 -0.85390 -2.09616 2.15990 -0.13290 -2.16002 -3.12076 -1.27153 -1.32629 0.52294 -0.66590 1.18096 -2.44971 -0.60286 -0.97984 -2.88656 -3.10174 1.27473 1.34995 -0.55677 -1.42581 2.91856 0.67740 -1.26141 2.53717 0.59836 -3.08313 -1.12621 -0.77529 1.18164 0.94972 2.90665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.007117 0.001266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.281134e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.6679882384 18 18 18 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) -0.0141077584 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965006 0.000000 0.987604 1.552480 0.000000 4.213799 4.218594 3.695977 0.000000 5.012019 5.818598 4.312307 5.036439 0.000000 1.756705 2.283773 2.225829 3.938800 4.914387 0.000000 2.745174 3.182444 1.760392 3.318711 3.286912 3.552375 0.000000 3.058996 3.715565 2.171564 3.731482 2.354383 3.566989 0.980072 0.000000 4.152841 4.768753 3.814744 3.204569 3.236280 3.072982 3.674544 3.239945 0.000000 5.023859 5.624143 4.753961 3.790204 3.759968 3.760656 4.622180 4.152008 0.965073 0.000000 3.090341 3.405008 2.180423 2.379517 3.469316 3.550241 0.979626 1.535274 3.238426 4.147544 0.000000 3.530264 4.132308 3.409033 3.347539 3.817776 2.197904 3.736263 3.408443 0.988937 1.564035 3.397628 0.000000 4.138603 4.987600 3.523317 4.705355 0.965023 4.013645 2.816522 1.851598 2.775511 3.432517 3.084397 3.148467 0.000000 4.046558 4.853156 3.505247 4.105681 1.545794 3.559909 2.970310 2.148384 1.807299 2.457962 2.957249 2.279214 0.981318 0.000000 4.248005 4.436705 3.577026 0.965003 4.167629 4.027987 2.820893 3.075905 2.773156 3.415447 1.856655 3.143565 3.941068 3.391220 0.000000 4.087187 4.435488 3.513681 1.544232 3.708262 3.530053 2.968322 2.955233 1.802027 2.444773 2.146857 2.250494 3.407509 2.688175 0.981642 0.000000 2.741738 3.217117 3.122469 4.058248 5.075634 0.986721 4.217735 4.112883 2.718491 3.195981 4.070941 1.735349 4.221664 3.589882 4.165516 3.505068 0.000000 3.163595 3.736256 3.654713 4.991537 5.304094 1.551761 4.816420 4.584859 3.213719 3.566259 4.803270 2.263878 4.419726 3.864929 5.027228 4.304453 0.965067 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1061,-1.2772,-.1875;2.5672,-1.6529,.5724;1.166,-1.5636,-.0899;-.6759,-.0109,2.7131;-2.4205,-.133,-2.01;2.0581,.4756,-.0803;-.5526,-1.9318,.0097;-.8998,-1.4056,-.7407;-.7416,1.7378,.0285;-.9938,2.669,.0517;-.8218,-1.4082,.7926;.2467,1.7179,-.001;-1.4598,-.0977,-1.9257;-1.2842,.634,-1.2958;-1.3335,-.1062,2.0133;-1.148,.6282,1.389;1.9619,1.4543,-.0007;2.3622,1.8157,-.801; 1.5137206 1.3280108 1.1735917 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= 204 RedAO= T EigKep= 3.38D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877925171352 -458.877925171 1 4.572909114034e+02 -1.672545349913e+03 4.627146844753e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929626. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.49D+01 1.42D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 8.02D-01 1.72D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 8.00D-03 1.16D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.99D-05 6.98D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.27D-08 1.72D-05. 26 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.66D-11 5.21D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.25D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 299 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.818 -0.398 65.100 1.052 -0.486 63.390 60.167 -0.401 60.327 1.367 -0.823 59.220 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1427.600S Fri Sep 30 02:40:20 2022 -19.13007 -19.12398 -19.12312 -19.12288 -19.12233 -19.11357 -1.02699 -1.01526 -1.01310 -1.01006 -1.00000 -0.99302 -0.54448 -0.53285 -0.53097 -0.52926 -0.52759 -0.51818 -0.42953 -0.42388 -0.40335 -0.39903 -0.39149 -0.37490 -0.33042 -0.32437 -0.32338 -0.32224 -0.32005 -0.31458 0.00879 0.05060 0.05665 0.05842 0.08804 0.10276 0.11715 0.12172 0.12251 0.14613 0.14971 0.15893 0.16418 0.16584 0.17118 0.18062 0.19367 0.20391 0.21190 0.21544 0.23200 0.24134 0.24678 0.25309 0.26598 0.27475 0.27667 0.28034 0.28497 0.29343 0.32654 0.35868 0.38258 0.39991 0.44264 0.46019 0.49449 0.51008 0.51494 0.52849 0.54551 0.56387 0.58316 0.60237 0.61822 0.63167 0.63274 0.64870 0.90994 0.94520 0.95248 0.97297 0.99901 1.00352 1.01185 1.02441 1.02891 1.03586 1.04674 1.06183 1.07024 1.08515 1.08628 1.09399 1.10155 1.12225 1.21398 1.22519 1.24674 1.26640 1.27260 1.29979 1.30943 1.31943 1.33381 1.36990 1.37347 1.38659 1.39229 1.42257 1.42608 1.45416 1.48844 1.53715 1.57021 1.59037 1.59676 1.62796 1.63328 1.67884 1.69276 1.72121 1.74261 1.75599 1.80697 1.83989 2.01617 2.02634 2.03083 2.03812 2.05706 2.23914 2.28154 2.30116 2.30822 2.31372 2.37304 2.43134 2.56340 2.56610 2.58016 2.58692 2.60008 2.67558 2.70042 2.71472 2.75361 2.76186 2.77500 2.81816 3.06560 3.06920 3.08866 3.09860 3.10158 3.11216 3.13502 3.13639 3.14810 3.16786 3.17156 3.18653 3.29264 3.30210 3.32110 3.32675 3.33215 3.36684 3.67141 3.68523 3.70868 3.72196 3.73492 3.75237 3.89447 3.89861 3.90996 3.91501 3.92410 3.93461 4.98941 4.99585 5.00320 5.02704 5.03107 5.03513 5.35213 5.37208 5.39449 5.40549 5.44374 5.48619 5.64038 5.65105 5.66178 5.67380 5.68479 5.72533 49.86881 49.87576 49.88563 49.91183 49.92995 49.95594 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.750983 0.318328 0.423092 0.313105 0.320390 0.421047 -0.751902 0.373185 -0.756128 0.344088 0.378300 0.428498 -0.732146 0.405272 -0.713116 0.399297 -0.738203 0.317876 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.009563 -0.000417 0.016458 -0.006485 -0.000714 0.000720 0.00000 1.78170903e-01 2.09266620e+00 5.28924772e-01 6.48182778e+01 -3.97596316e-01 6.51002334e+01 1.05231816e+00 -4.86260532e-01 6.33902502e+01 -15.1297 -9.4737 0.0007 0.0008 0.0013 10.0311 30.4135 47.6653 48.9658 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7192 47.5264 48.8595 60.9053 87.3872 180.1754 189.3471 193.1484 198.1609 219.8635 228.6413 243.9487 254.9432 255.2765 264.3987 269.1473 278.1834 379.1698 391.9637 420.4684 459.6418 497.7416 517.8182 629.6980 681.7512 734.0908 749.9454 770.3732 804.1746 852.1602 1600.7080 1610.9251 1619.6471 1627.1717 1632.5356 1669.0244 3281.9391 3321.4792 3380.2576 3443.2936 3474.3508 3510.6499 3524.2553 3827.1372 3829.2864 3830.5103 3831.0497 3834.0368 4.8456 5.0547 5.4733 7.2390 7.2282 5.8723 6.0933 3.7704 3.9001 5.8428 1.1574 2.2477 1.5500 1.2244 2.4049 1.3252 1.2389 1.0500 1.0577 1.1032 1.0603 1.0833 1.0623 1.0394 1.0550 1.0518 1.0319 1.0467 1.0373 1.0392 1.0764 1.0750 1.0743 1.0704 1.0683 1.0708 1.0665 1.0660 1.0652 1.0664 1.0579 1.0546 1.0813 1.0665 1.0667 1.0668 1.0676 1.0675 0.0025 0.0067 0.0077 0.0158 0.0325 0.1123 0.1287 0.0829 0.0902 0.1664 0.0356 0.0788 0.0594 0.0470 0.0991 0.0566 0.0565 0.0889 0.0957 0.1149 0.1320 0.1581 0.1678 0.2428 0.2889 0.3340 0.3419 0.3660 0.3953 0.4446 1.6250 1.6436 1.6604 1.6697 1.6776 1.7574 6.7681 6.9289 7.1707 7.4495 7.5242 7.6577 7.9128 9.2033 9.2156 9.2223 9.2324 9.2454 6.1797 11.3039 3.0336 1.6404 1.5366 18.8432 5.2060 46.5172 12.1888 89.6910 241.8631 130.9556 89.3090 128.0040 71.5657 137.9409 179.7967 96.1388 141.1369 94.8206 54.3966 217.5179 76.1666 68.9398 263.8764 630.4072 116.5840 364.2737 227.0359 57.9719 186.1157 179.2760 122.3417 113.1124 9.4208 142.0158 523.4899 2470.3253 1038.4847 307.7246 1306.8334 113.3587 1417.3792 106.3070 160.5686 116.6894 161.9130 89.0486 0.01 0.01 -0.21 0.10 -0.12 -0.34 0.02 0.01 -0.13 0.07 0.19 -0.05 -0.15 -0.09 0.11 0.03 -0.01 0.15 0.03 0.01 0.05 -0.04 -0.05 0.03 0.01 -0.00 -0.16 0.02 -0.00 -0.21 0.06 0.06 0.03 0.02 -0.01 -0.02 -0.14 -0.12 0.00 -0.06 -0.08 -0.06 0.06 0.11 -0.03 0.01 0.08 -0.08 0.01 -0.03 0.36 0.23 0.16 0.55 -0.13 -0.01 0.02 -0.13 -0.02 0.01 -0.12 -0.04 0.00 0.59 -0.02 -0.11 0.24 0.01 -0.38 -0.15 -0.01 0.05 -0.13 -0.01 -0.01 -0.05 0.02 -0.02 -0.14 0.01 -0.03 -0.16 0.01 -0.03 -0.04 0.04 -0.01 -0.14 0.03 -0.01 0.22 0.00 -0.15 0.07 0.01 -0.11 0.32 0.03 0.13 0.13 0.02 0.07 -0.15 -0.01 0.06 -0.09 0.00 0.10 0.01 0.03 0.31 -0.16 0.06 0.43 -0.01 0.02 0.10 0.35 -0.12 -0.18 -0.32 0.04 0.20 0.03 0.03 0.15 -0.01 -0.02 -0.17 -0.06 0.00 -0.14 0.04 -0.02 -0.10 0.02 -0.03 -0.05 0.01 -0.05 -0.14 0.04 0.01 -0.09 -0.30 0.04 -0.02 -0.16 0.01 -0.04 0.22 -0.06 -0.07 0.15 -0.05 -0.08 0.05 0.04 0.04 0.11 -0.05 0.03 0.28 -0.24 0.04 0.18 -0.16 0.14 0.24 -0.12 0.01 0.01 0.16 0.02 -0.07 -0.06 0.01 -0.06 -0.23 0.01 0.21 0.20 -0.04 0.18 0.19 -0.03 -0.19 0.10 0.00 -0.03 0.14 0.02 0.19 0.17 -0.03 -0.19 -0.08 -0.01 -0.07 0.11 -0.04 -0.17 0.13 -0.03 0.01 0.07 0.03 -0.10 0.11 0.04 -0.24 -0.25 -0.01 -0.18 -0.18 0.05 -0.04 -0.04 0.01 -0.00 -0.01 -0.00 -0.01 -0.14 0.00 -0.00 0.05 -0.23 0.10 -0.06 0.24 -0.15 -0.03 0.02 0.01 -0.26 -0.00 0.07 -0.19 0.02 -0.04 0.37 0.00 0.03 0.39 0.01 0.07 -0.20 -0.02 -0.05 0.27 0.00 0.09 -0.02 0.28 0.03 0.06 0.20 0.09 -0.03 -0.30 0.01 0.06 -0.22 -0.11 -0.03 0.01 -0.02 -0.05 0.05 -0.02 0.00 -0.01 0.12 -0.02 -0.10 -0.00 0.00 0.15 -0.09 -0.07 -0.09 -0.10 0.13 -0.25 -0.00 -0.01 0.00 0.02 0.02 0.37 0.01 -0.21 0.24 0.00 -0.00 0.12 0.02 -0.00 0.47 0.02 0.24 0.24 0.00 -0.01 0.09 -0.10 0.09 -0.25 -0.09 0.00 -0.17 0.10 -0.11 -0.26 0.09 0.00 -0.15 0.00 -0.00 0.00 -0.06 -0.01 -0.03 -0.24 0.17 0.02 -0.22 0.13 -0.01 -0.26 0.17 0.02 -0.07 -0.04 -0.03 0.08 -0.01 0.23 -0.18 -0.21 0.02 0.15 0.26 0.00 0.07 0.24 0.01 0.12 -0.16 -0.06 0.14 -0.15 -0.18 0.09 0.20 0.03 0.13 -0.20 -0.04 0.08 -0.01 0.17 0.12 0.03 0.14 0.06 -0.08 -0.14 0.07 -0.02 -0.08 -0.15 -0.18 -0.00 -0.16 -0.21 -0.01 0.08 0.02 -0.01 0.14 0.08 -0.01 0.12 -0.05 0.04 -0.12 0.15 0.12 0.00 0.40 0.16 -0.04 0.02 -0.02 -0.04 -0.16 0.10 0.00 -0.09 0.14 0.04 -0.13 -0.17 -0.03 -0.14 -0.56 0.02 -0.16 0.12 0.06 -0.08 -0.13 0.01 0.27 0.05 0.18 0.15 0.16 0.00 -0.02 0.03 -0.01 -0.06 -0.01 -0.12 0.01 -0.00 -0.04 0.07 0.06 0.05 0.06 0.00 0.04 0.12 0.04 0.07 -0.01 -0.05 -0.03 0.34 -0.05 -0.01 0.00 -0.02 -0.07 -0.03 -0.00 -0.02 -0.13 -0.09 -0.00 -0.13 -0.10 0.09 -0.15 0.17 0.07 -0.17 0.61 0.02 -0.09 -0.11 0.10 -0.14 0.13 -0.01 -0.01 -0.02 -0.01 -0.05 0.02 0.02 0.27 -0.08 0.14 0.15 -0.22 -0.13 -0.04 0.01 -0.26 -0.00 -0.04 -0.08 0.26 0.02 0.06 0.23 -0.08 -0.02 0.07 0.03 -0.04 -0.03 0.18 -0.09 -0.03 -0.05 -0.10 -0.28 0.04 0.14 -0.18 -0.00 0.09 -0.22 0.00 0.08 0.20 -0.01 0.32 0.27 -0.05 0.07 -0.22 -0.01 0.08 -0.03 -0.00 -0.07 0.01 -0.19 -0.03 -0.02 -0.19 -0.06 -0.01 0.20 -0.05 -0.03 0.20 -0.02 -0.25 -0.01 -0.02 -0.32 -0.04 0.04 0.02 -0.01 0.10 0.00 -0.05 0.05 0.02 0.05 0.58 -0.54 -0.53 -0.01 -0.05 0.13 0.01 -0.01 -0.00 -0.03 0.01 0.03 0.04 -0.04 -0.04 0.03 -0.00 -0.00 0.06 0.01 -0.03 -0.15 0.05 -0.04 0.03 -0.03 0.01 0.00 0.00 0.01 0.04 -0.01 0.02 -0.06 0.02 -0.00 -0.05 -0.01 -0.03 -0.02 -0.02 -0.00 -0.07 0.00 -0.01 -0.13 -0.04 0.02 0.07 -0.49 -0.32 -0.11 -0.10 0.07 0.17 0.05 -0.16 -0.02 -0.21 0.37 -0.00 0.02 0.18 0.15 -0.06 -0.01 0.20 -0.06 -0.03 -0.10 -0.05 0.00 -0.16 -0.06 -0.05 0.07 -0.07 -0.03 -0.10 0.01 0.06 0.01 0.09 -0.02 0.02 0.03 0.04 -0.01 0.08 0.00 -0.08 0.03 -0.08 0.09 0.04 0.01 -0.23 -0.18 -0.25 0.01 -0.04 -0.00 0.05 -0.11 -0.06 0.01 -0.05 0.03 -0.17 0.02 0.18 -0.04 -0.46 0.69 -0.05 0.07 0.03 -0.05 0.02 -0.00 0.09 0.08 -0.03 0.10 0.04 0.01 0.14 0.05 -0.13 -0.03 0.04 -0.01 0.11 0.00 0.05 0.01 -0.02 -0.08 0.14 -0.04 -0.09 0.01 -0.04 0.01 0.06 0.01 0.09 -0.09 0.06 0.01 -0.27 0.05 -0.09 -0.05 -0.05 -0.02 -0.19 0.41 0.29 -0.07 -0.01 -0.00 0.07 -0.07 -0.05 -0.01 -0.21 0.29 -0.02 0.02 -0.20 0.06 -0.02 0.01 0.10 -0.02 -0.01 -0.01 -0.01 0.02 -0.10 -0.04 0.10 0.01 -0.03 -0.00 -0.01 0.08 -0.08 0.01 0.03 -0.03 0.02 0.01 -0.00 -0.02 0.02 0.01 0.03 -0.01 -0.01 -0.01 0.01 -0.03 0.55 0.22 0.35 -0.08 -0.13 -0.01 -0.18 -0.04 0.10 -0.11 -0.06 -0.04 0.11 -0.17 -0.06 -0.02 0.54 -0.52 -0.08 0.13 -0.02 0.14 -0.01 -0.00 -0.06 -0.16 -0.01 0.13 0.03 0.02 0.12 0.04 -0.22 0.07 -0.02 -0.02 0.13 0.03 0.04 -0.04 -0.04 -0.01 0.07 -0.07 -0.01 -0.03 0.01 0.04 0.02 0.01 0.06 -0.10 0.12 0.02 -0.24 0.15 -0.04 -0.01 -0.01 0.02 0.12 -0.35 -0.23 -0.00 -0.03 0.04 0.00 -0.03 0.02 0.02 -0.09 -0.10 0.01 0.03 0.07 0.01 0.00 0.00 0.02 0.09 0.05 0.04 0.01 -0.10 0.07 -0.01 0.78 -0.01 -0.09 0.06 0.05 0.01 -0.10 0.01 0.01 0.02 -0.13 0.11 -0.06 -0.02 -0.02 0.04 0.08 -0.13 -0.06 -0.06 0.03 -0.02 0.21 0.01 0.11 0.00 0.03 0.04 0.18 -0.49 -0.33 0.02 -0.01 0.04 -0.05 -0.05 0.05 -0.01 0.09 -0.04 0.04 0.00 0.07 -0.01 0.01 -0.01 -0.02 -0.05 -0.05 0.01 -0.00 0.08 -0.08 -0.02 -0.39 -0.01 0.05 -0.04 0.01 0.07 -0.09 -0.01 -0.02 -0.01 0.05 -0.08 0.04 0.01 0.01 -0.02 0.04 0.07 0.07 -0.05 0.00 -0.05 0.56 -0.01 0.26 0.02 0.00 -0.01 -0.04 0.01 0.03 0.01 0.01 -0.06 0.02 0.05 -0.02 -0.05 0.50 0.35 -0.11 -0.03 0.12 -0.00 0.02 -0.00 -0.10 -0.04 0.00 -0.01 0.01 -0.01 -0.29 -0.07 0.23 0.01 0.01 0.00 -0.01 0.26 0.07 -0.00 -0.04 -0.01 0.54 -0.07 -0.12 -0.01 -0.01 0.01 -0.00 -0.06 -0.06 -0.00 -0.01 -0.00 0.06 -0.18 -0.05 -0.01 0.00 0.01 -0.01 -0.09 -0.04 -0.02 0.03 -0.00 0.22 0.56 -0.27 -0.01 0.06 0.05 0.12 0.02 -0.16 -0.00 0.01 -0.00 -0.05 0.10 0.08 0.01 0.01 0.03 0.17 0.05 -0.05 0.04 -0.10 0.08 0.01 -0.14 0.09 -0.00 -0.01 -0.01 0.08 0.03 -0.08 -0.00 -0.04 0.02 -0.48 -0.18 -0.30 -0.00 -0.00 -0.01 0.01 0.22 0.10 -0.02 0.01 0.03 0.07 -0.14 -0.09 -0.02 0.03 0.08 -0.10 -0.20 0.12 -0.02 0.23 0.15 0.26 0.03 -0.43 0.01 -0.01 -0.01 -0.00 -0.10 -0.06 -0.05 0.00 -0.02 0.19 0.06 0.12 -0.03 0.07 -0.07 -0.05 -0.20 0.06 0.00 -0.01 0.00 0.23 -0.02 -0.05 0.01 0.01 -0.01 0.14 0.12 0.15 0.02 -0.03 -0.00 -0.20 0.52 0.14 -0.03 -0.02 0.01 0.54 0.30 -0.19 0.10 -0.27 0.48 -0.01 0.07 0.00 -0.00 0.04 -0.10 -0.13 -0.01 -0.17 -0.01 0.02 -0.02 0.18 0.12 -0.03 0.02 0.00 0.00 -0.23 -0.07 -0.04 -0.11 -0.06 -0.01 0.03 0.21 0.04 -0.01 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.06 -0.06 0.01 -0.01 0.01 -0.08 0.08 0.01 -0.02 -0.02 -0.02 0.20 0.24 -0.02 0.04 -0.14 0.19 -0.01 0.05 0.01 -0.01 0.16 0.08 -0.07 0.02 0.26 -0.00 -0.00 -0.01 0.10 -0.13 -0.14 -0.04 -0.01 -0.00 0.49 0.13 0.08 -0.03 0.19 -0.14 -0.05 -0.42 -0.07 0.00 -0.01 0.01 0.13 -0.00 -0.04 0.01 -0.01 -0.00 -0.15 0.11 0.10 -0.00 0.05 -0.00 0.22 -0.26 -0.03 0.00 0.00 0.01 -0.03 -0.05 -0.00 -0.00 0.00 -0.04 0.01 0.19 -0.01 0.01 -0.09 -0.04 -0.02 -0.01 -0.08 -0.01 0.00 0.01 0.04 -0.47 -0.33 0.03 0.01 -0.03 -0.18 -0.06 0.12 -0.03 0.49 -0.31 0.03 0.17 0.05 0.00 0.02 0.01 -0.09 -0.19 0.27 0.00 -0.03 0.02 -0.25 0.06 0.04 -0.00 -0.01 -0.00 -0.04 0.06 0.01 -0.01 0.02 0.02 0.04 -0.00 -0.02 0.11 -0.44 -0.25 0.04 -0.10 -0.04 0.00 -0.02 -0.01 -0.19 -0.01 -0.12 -0.02 -0.01 -0.00 -0.03 0.15 0.11 0.01 -0.01 -0.00 -0.02 -0.02 0.02 0.66 0.25 0.06 0.01 0.03 0.07 -0.00 -0.00 0.00 -0.01 0.13 -0.15 -0.01 -0.00 -0.00 -0.15 0.17 0.15 0.01 0.00 0.00 0.01 0.04 0.02 0.01 0.00 -0.01 -0.16 -0.08 0.05 -0.04 0.15 -0.03 -0.02 0.02 0.02 -0.01 0.06 -0.09 0.08 0.00 0.04 -0.01 -0.03 0.02 0.64 0.18 -0.15 0.01 -0.01 0.00 -0.10 -0.04 -0.03 -0.17 0.12 -0.13 0.01 0.08 0.11 -0.02 -0.02 0.03 0.01 0.37 -0.43 0.01 -0.00 -0.00 -0.13 0.12 0.11 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.05 0.05 -0.01 -0.06 0.26 0.22 0.00 -0.07 0.00 0.00 -0.05 -0.01 0.16 0.01 0.11 0.01 -0.01 -0.02 -0.20 0.08 0.14 0.02 -0.01 -0.03 -0.09 -0.04 0.09 0.03 -0.19 0.11 0.03 0.07 0.38 0.00 0.00 -0.01 -0.02 -0.08 0.10 0.02 -0.00 -0.02 -0.42 0.45 0.39 -0.01 -0.00 -0.01 0.06 -0.03 0.01 0.00 0.01 0.00 -0.11 -0.06 0.03 0.03 -0.15 -0.17 -0.00 -0.01 -0.00 -0.02 0.14 -0.02 -0.07 -0.00 -0.04 -0.02 -0.00 0.01 0.51 0.36 0.02 -0.01 0.01 -0.01 0.06 0.02 0.07 -0.05 -0.11 0.07 -0.00 -0.05 0.05 -0.01 -0.00 -0.03 0.04 -0.47 0.51 0.00 0.00 -0.00 -0.04 0.04 0.04 0.00 0.00 -0.00 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.05 0.12 0.01 -0.05 0.17 0.19 0.03 -0.01 -0.03 -0.01 0.05 0.00 0.64 0.03 0.30 -0.02 -0.02 -0.01 0.12 0.12 0.02 0.00 0.01 0.01 -0.10 -0.02 0.01 0.44 0.20 0.01 -0.01 0.05 -0.30 -0.00 -0.00 -0.01 0.02 -0.09 0.09 -0.01 -0.00 0.01 0.08 -0.09 -0.08 -0.02 -0.01 -0.00 -0.08 0.03 -0.02 -0.01 0.00 -0.00 0.02 0.05 0.01 0.02 -0.10 -0.03 -0.02 -0.03 0.02 0.00 -0.04 -0.04 0.20 0.01 0.15 -0.00 0.00 0.00 0.02 -0.04 -0.04 -0.01 0.01 -0.03 0.04 0.02 -0.09 0.08 0.09 -0.03 0.01 -0.05 0.83 -0.00 0.00 0.00 -0.03 -0.00 0.02 -0.01 0.01 0.01 0.28 -0.24 -0.20 -0.01 0.00 -0.03 0.12 -0.02 0.03 0.02 -0.02 -0.01 -0.02 -0.10 -0.02 -0.13 0.59 0.33 0.01 -0.02 -0.01 -0.00 0.02 -0.00 -0.48 -0.02 -0.22 -0.02 -0.02 -0.01 0.09 0.08 0.01 -0.01 -0.00 -0.00 0.09 0.03 -0.02 0.36 0.17 -0.00 -0.00 -0.04 0.09 -0.00 -0.00 -0.00 0.00 -0.05 0.05 -0.01 0.00 0.01 0.11 -0.11 -0.09 0.01 0.01 0.01 0.05 -0.06 -0.01 0.00 0.00 -0.01 -0.06 -0.02 0.02 0.02 -0.04 0.08 0.14 0.31 -0.18 0.01 -0.08 -0.06 -0.12 -0.04 0.28 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.03 -0.04 -0.00 0.40 0.10 -0.01 -0.01 0.00 -0.01 -0.00 0.52 0.00 -0.01 0.01 0.00 0.11 -0.03 -0.00 -0.03 -0.03 -0.01 0.34 0.13 0.27 0.01 -0.02 -0.02 -0.07 0.25 0.07 0.01 0.01 -0.02 -0.21 -0.10 0.08 0.07 -0.14 0.27 -0.12 -0.27 0.15 -0.00 0.01 0.01 -0.28 -0.07 0.50 -0.00 0.00 -0.00 -0.00 -0.03 -0.02 0.00 0.00 0.00 -0.04 -0.01 0.00 0.03 -0.02 0.02 0.00 -0.06 -0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.02 0.02 0.00 -0.30 -0.12 -0.23 0.02 -0.02 -0.04 -0.11 0.44 0.14 -0.00 -0.00 0.01 0.08 0.04 -0.03 -0.03 0.05 -0.10 -0.10 -0.22 0.12 0.04 -0.40 -0.33 0.08 0.02 -0.11 -0.00 0.01 0.00 0.04 -0.05 -0.05 -0.01 -0.02 0.00 0.20 0.05 0.01 0.04 -0.05 0.05 -0.00 0.25 -0.03 -0.04 0.03 0.02 0.60 -0.11 -0.04 0.02 0.02 0.00 -0.24 -0.10 -0.19 -0.01 0.00 0.01 0.02 -0.10 -0.03 0.01 0.03 -0.03 -0.35 -0.18 0.12 0.13 -0.25 0.44 0.08 0.18 -0.10 0.02 -0.22 -0.18 0.04 0.02 -0.11 -0.00 0.00 -0.00 -0.02 -0.03 -0.02 0.01 0.02 -0.00 -0.26 -0.07 0.01 0.03 -0.03 0.02 -0.00 -0.35 -0.00 -0.02 0.02 0.01 0.34 -0.05 -0.03 -0.02 -0.02 -0.00 0.21 0.09 0.16 -0.00 0.01 0.01 0.03 -0.09 -0.03 0.01 0.02 -0.03 -0.31 -0.16 0.10 0.12 -0.23 0.38 -0.06 -0.14 0.08 -0.02 0.17 0.14 0.20 0.05 -0.31 -0.00 0.01 -0.00 -0.01 -0.04 -0.03 -0.01 -0.03 0.00 0.29 0.07 -0.01 0.03 -0.03 0.03 -0.00 0.39 0.01 0.02 -0.01 -0.01 -0.26 0.04 0.02 0.01 0.01 0.00 -0.16 -0.06 -0.12 -0.02 0.01 0.02 0.06 -0.26 -0.08 0.00 0.00 -0.00 -0.04 -0.02 0.01 0.02 -0.04 0.05 -0.03 -0.03 0.03 0.00 -0.04 -0.03 0.01 0.00 -0.02 0.03 -0.05 -0.00 -0.27 0.47 0.44 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.31 0.47 -0.41 0.00 0.03 -0.00 -0.00 0.00 -0.00 0.07 -0.03 0.02 0.01 0.00 0.00 -0.04 -0.04 -0.06 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 0.01 -0.00 0.02 -0.01 0.03 -0.35 -0.11 0.03 0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.05 -0.48 -0.03 0.00 -0.00 0.00 -0.02 0.03 -0.05 -0.05 -0.00 0.00 -0.03 0.06 0.00 -0.02 0.03 0.05 0.77 -0.02 -0.02 -0.00 -0.01 -0.00 0.02 0.08 0.07 -0.00 -0.01 0.00 0.02 0.08 -0.07 -0.00 0.03 0.00 0.02 0.03 -0.04 -0.05 -0.02 0.01 -0.05 0.02 -0.04 0.76 0.23 -0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.22 0.01 -0.00 0.01 -0.00 0.04 -0.06 0.10 -0.03 -0.00 0.00 -0.02 0.04 0.00 0.03 -0.06 -0.09 0.52 -0.01 -0.02 -0.00 -0.00 -0.00 0.01 0.04 0.03 -0.00 -0.00 0.00 0.01 0.05 -0.04 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.02 0.01 -0.00 0.02 0.00 0.01 -0.39 -0.12 0.03 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.08 0.83 0.05 0.00 -0.01 0.00 -0.03 0.05 -0.09 -0.02 -0.00 0.00 -0.01 0.03 0.00 -0.02 0.05 0.08 0.29 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.06 0.05 -0.00 -0.00 0.00 0.02 0.07 -0.06 0.01 -0.05 -0.01 -0.02 -0.04 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.01 0.06 0.07 0.01 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.08 -0.11 0.17 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.06 0.11 0.17 -0.02 0.00 0.00 0.00 0.03 0.02 -0.12 -0.46 -0.39 -0.01 -0.03 0.03 0.12 0.53 -0.46 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.16 0.05 -0.01 0.04 -0.00 0.05 -0.07 -0.01 -0.02 0.01 -0.06 -0.00 0.02 -0.03 0.00 -0.15 0.22 -0.37 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.09 0.16 0.29 -0.18 0.01 0.01 -0.00 -0.03 -0.02 0.11 0.42 0.36 -0.01 -0.02 0.02 0.09 0.39 -0.34 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.15 -0.04 0.01 0.02 -0.00 0.02 -0.04 -0.01 -0.01 -0.00 0.01 0.00 -0.02 0.03 -0.01 0.23 -0.33 0.53 0.01 -0.00 -0.00 0.00 0.01 0.00 0.10 -0.20 -0.35 -0.10 0.01 0.00 -0.00 -0.02 -0.02 0.10 0.36 0.30 -0.00 -0.02 0.01 0.05 0.25 -0.21 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.18 -0.27 0.39 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.22 0.41 0.65 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.13 0.10 0.00 0.01 -0.01 -0.04 -0.20 0.17 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.10 -0.08 0.16 0.01 0.01 -0.01 -0.02 -0.00 -0.03 0.06 0.00 0.01 0.02 -0.05 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.08 0.27 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.05 -0.38 -0.37 0.76 0.01 -0.00 0.01 -0.08 0.06 -0.12 -0.01 -0.00 0.00 -0.10 -0.01 -0.10 0.41 0.02 0.04 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.05 -0.00 -0.24 0.81 0.02 -0.00 0.00 0.00 -0.06 -0.02 0.00 -0.03 -0.00 -0.00 -0.01 0.02 0.01 0.01 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.01 0.01 0.10 0.10 -0.21 -0.03 0.02 -0.05 0.48 -0.37 0.75 0.05 0.03 -0.02 -0.01 -0.00 -0.01 0.13 0.01 0.01 -0.01 0.03 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.04 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.10 0.09 -0.19 0.00 -0.00 0.00 -0.04 0.03 -0.06 -0.00 -0.00 0.00 0.12 0.01 0.13 0.88 0.05 0.09 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.11 -0.38 -0.01 0.00 -0.00 -0.01 0.02 0.01 -0.00 -0.06 -0.01 -0.01 -0.01 0.07 0.06 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.04 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.65 0.08 0.71 -0.09 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.06 0.19 0.01 0.01 -0.01 -0.02 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.04 -0.00 -0.05 -0.03 -0.07 0.04 -0.00 -0.00 0.00 0.01 0.01 -0.02 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 108.06339 1192.25516 1358.98083 1537.79306 0.99902 -0.03643 0.02504 0.0374 0.99853 -0.03928 -0.02357 0.04017 0.99891 asymmetric 1 0.07265 0.06373 0.05632 1.51372 1.32801 1.17359 381530.3 42.76 68.38 70.30 87.63 125.73 259.23 272.43 277.90 285.11 316.33 328.96 350.99 366.81 367.29 380.41 387.24 400.24 545.54 563.95 604.96 661.32 716.14 745.02 905.99 980.89 1056.19 1079.00 1108.40 1157.03 1226.07 2303.06 2317.76 2330.31 2341.14 2348.85 2401.35 4721.98 4778.87 4863.44 4954.13 4998.82 5051.04 5070.62 5506.40 5509.49 5511.25 5512.03 5516.32 0.145317 0.160793 0.161737 0.103489 -458.732608 -458.717132 -458.716188 -458.774436 100.899 51.087 122.594 0.000 0.000 0.000 0.889 2.981 39.949 0.889 2.981 29.301 99.122 45.126 53.344 1 0.594 1.984 5.848 2 0.595 1.979 4.918 3 0.595 1.978 4.863 4 0.597 1.973 4.428 5 0.601 1.958 3.718 6 0.629 1.867 2.327 7 0.633 1.855 2.234 8 0.635 1.849 2.197 9 0.637 1.842 2.150 10 0.647 1.811 1.960 11 0.651 1.797 1.890 12 0.659 1.773 1.774 13 0.665 1.754 1.696 14 0.666 1.754 1.694 15 0.671 1.738 1.633 16 0.674 1.730 1.602 17 0.679 1.714 1.545 18 0.749 1.515 1.042 19 0.759 1.487 0.993 20 0.783 1.426 0.890 21 0.818 1.340 0.767 22 0.853 1.255 0.664 23 0.873 1.211 0.615 0.250280e-47 -47.601574 -109.606675 0.173639e+20 19.239648 44.300926 0.100316e-60 -60.998632 -140.454540 1 0.696678e+01 0.843032 1.941153 2 0.435066e+01 0.638555 1.470328 3 0.423142e+01 0.626487 1.442539 4 0.339019e+01 0.530224 1.220887 5 0.235386e+01 0.371780 0.856056 6 0.111468e+01 0.047151 0.108570 7 0.105725e+01 0.024178 0.055673 8 0.103500e+01 0.014942 0.034405 9 0.100693e+01 0.003001 0.006909 10 0.899717e+00 -0.045894 -0.105675 11 0.861939e+00 -0.064523 -0.148570 12 0.802322e+00 -0.095652 -0.220246 13 0.763741e+00 -0.117054 -0.269526 14 0.762621e+00 -0.117691 -0.270994 15 0.733016e+00 -0.134887 -0.310588 16 0.718362e+00 -0.143657 -0.330782 17 0.691793e+00 -0.160024 -0.368468 18 0.477122e+00 -0.321371 -0.739983 19 0.457385e+00 -0.339718 -0.782231 20 0.417454e+00 -0.379391 -0.873581 21 0.370154e+00 -0.431618 -0.993837 22 0.330858e+00 -0.480358 -1.106065 23 0.312342e+00 -0.505370 -1.163657 0.695969e+06 5.842590 13.453061 1 0.748470e+01 0.874174 2.012861 2 0.487930e+01 0.688357 1.585001 3 0.476086e+01 0.677686 1.560429 4 0.392686e+01 0.594046 1.367841 5 0.290638e+01 0.463352 1.066907 6 0.172169e+01 0.235954 0.543304 7 0.166952e+01 0.222592 0.512537 8 0.164945e+01 0.217339 0.500441 9 0.162424e+01 0.210650 0.485040 10 0.152932e+01 0.184497 0.424820 11 0.149646e+01 0.175066 0.403105 12 0.144537e+01 0.159978 0.368364 13 0.141285e+01 0.150097 0.345611 14 0.141192e+01 0.149809 0.344948 15 0.138731e+01 0.142172 0.327364 16 0.137524e+01 0.138378 0.318628 17 0.135357e+01 0.131480 0.302744 18 0.119112e+01 0.075955 0.174893 19 0.117764e+01 0.071014 0.163515 20 0.115136e+01 0.061211 0.140943 21 0.112210e+01 0.050033 0.115206 22 0.109956e+01 0.041217 0.094906 23 0.108954e+01 0.037243 0.085756 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.565049e+06 5.752086 13.244667 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4529 5.3190 1.3444 5.5050 -37.0927 -39.2946 -41.4057 -5.3247 7.0543 -5.7295 2.1717 -0.0302 -2.1414 -5.3247 7.0543 -5.7295 -4.6229 51.2444 25.5386 1.7745 4.3841 -22.4195 9.6895 2.6286 -0.8698 -18.5929 -513.6181 -442.7460 -353.6852 -12.4721 72.5554 -46.5963 -21.7097 20.3875 -3.6482 -157.0104 -153.7044 -135.4482 -38.1830 -1.2736 2.8156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8779252 3.36E-9 8.349E-6 0.1453172 0.1607929 -458.7171323 -458.7161881 -458.7744362 -3.2832054,-4.8816672,8.1648726,-1.0245292,-3.3409917,-1.0224271 C01 [X(H12O6)] 2.1533925 -0.1459863 -0.1798528 -1.1338449 0.0605704 0.0012203 0.0542628 -0.9620363 0.2680496 0.0177072 0.2309934 -0.8624563 0.4105398 0.0369888 0.0283626 0.0408546 0.3517974 -0.0851147 0.0019381 -0.0270798 0.321844 0.4526757 -0.117479 0.1166743 -0.1151441 0.8076951 -0.3460911 0.1341905 -0.3694775 0.6118033 0.3529131 0.0404203 -0.0811315 0.0597772 0.4015769 0.041608 -0.0368791 0.0083733 0.3429091 0.3797732 -0.0571542 0.0374165 -0.0184528 0.3401094 0.08103 -0.0070847 0.0651062 0.3755579 0.98681 -0.1224402 -0.2177929 -0.1501723 0.3591117 0.0310886 -0.2296963 0.0185744 0.5034773 -0.9670062 0.0205971 -0.090813 0.0211251 -1.1522917 0.0309386 -0.0982742 0.0331243 -1.1181351 0.42422 -0.0617285 -0.088869 -0.0812794 0.4455115 0.162113 -0.1280168 0.1329288 0.8144431 -0.8630118 -0.0281588 -0.0667738 -0.0597923 -1.1198164 0.0592405 -0.043891 0.0463797 -1.114512 0.3067913 0.0248425 0.029901 0.0710284 0.3806921 -0.0013961 -0.0098483 0.0214223 0.4017355 0.7177082 0.2041774 0.0721785 0.2132945 0.5698981 0.0352143 0.1270482 0.0753828 0.3857199 0.327379 0.0844612 -0.0397991 0.0632902 0.8044015 -0.3665764 -0.0174087 -0.3742901 0.7504057 -1.0276122 0.1015523 -0.0647043 0.0666481 -0.7419257 -0.1907223 -0.0548503 -0.191254 -1.0465251 0.8295659 0.0096531 0.2392035 -0.0047244 0.3793544 0.0571313 0.2571825 0.0682086 0.5131965 -0.959231 -0.1325458 0.1442198 -0.1262619 -1.0244447 -0.1715723 0.1281905 -0.16676 -0.8446261 0.4555228 -0.1205472 -0.1544001 -0.1231087 0.6960227 0.2353374 -0.1752292 0.2571332 0.5860157 -1.0683368 0.1336002 0.1344364 0.1078693 -0.8373378 0.2043928 0.1146941 0.198005 -1.0311603 0.3751438 -0.0768095 0.0006709 -0.0192144 0.3016817 -0.0446713 0.0202276 -0.0267705 0.4103069 64.5773399|-0.5587031|63.2237053|-0.6056428|-0.5867839|65.5077161 -0.000017012 -0.000001823 0.000007202 -0.000008548 0.000010170 0.000003203 0.000002419 0.000000922 -0.000004624 0.000010118 0.000008102 -0.000006773 0.000005251 -0.000000764 -0.000002396 -0.000002060 0.000007704 -0.000000445 0.000007717 0.000008732 -0.000004097 -0.000001694 -0.000003060 -0.000009060 -0.000005778 0.000012605 -0.000003069 0.000006225 -0.000007380 0.000005160 -0.000004643 0.000004387 -0.000018694 -0.000002530 -0.000018147 0.000011367 0.000001042 -0.000009164 0.000007441 0.000018293 -0.000006355 0.000001037 -0.000007143 0.000009571 0.000009004 0.000001225 -0.000018987 -0.000012331 0.000001284 0.000005097 0.000011816 -0.000004168 -0.000001612 0.000005260 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0793,-1.4635,1.6751;-1.1267,-1.2513,2.6153;-1.3955,-.6526,1.2083;.8639,2.2658,1.4051;-1.0384,.5301,-2.9232;.5908,-1.6562,1.1654;-1.8556,.7524,.2527;-1.6543,.436,-.6528;1.5619,.2818,-1.0127;2.4177,.3262,-1.4566;-1.119,1.3699,.4419;1.6198,-.4689,-.3715;-.892,-.1359,-2.2404;.0249,.0165,-1.9256;.4749,2.3186,.5235;.961,1.6522,-.0087;1.5241,-1.6995,.8483;1.6197,-2.5761,.4561; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0793,-1.4635,1.6751;-1.1267,-1.2513,2.6153;-1.3955,-.6526,1.2083;.8639,2.2658,1.4051;-1.0384,.5301,-2.9232;.5908,-1.6562,1.1654;-1.8556,.7524,.2527;-1.6543,.436,-.6528;1.5619,.2818,-1.0127;2.4177,.3262,-1.4566;-1.119,1.3699,.4419;1.6198,-.4689,-.3715;-.892,-.1359,-2.2404;.0249,.0165,-1.9256;.4749,2.3186,.5235;.961,1.6522,-.0087;1.5241,-1.6995,.8483;1.6197,-2.5761,.4561; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF25 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.6679882384 18 18 18 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) -0.0141077584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965006 0.000000 0.987604 1.552480 0.000000 4.213799 4.218594 3.695977 0.000000 5.012019 5.818598 4.312307 5.036439 0.000000 1.756705 2.283773 2.225829 3.938800 4.914387 0.000000 2.745174 3.182444 1.760392 3.318711 3.286912 3.552375 0.000000 3.058996 3.715565 2.171564 3.731482 2.354383 3.566989 0.980072 0.000000 4.152841 4.768753 3.814744 3.204569 3.236280 3.072982 3.674544 3.239945 0.000000 5.023859 5.624143 4.753961 3.790204 3.759968 3.760656 4.622180 4.152008 0.965073 0.000000 3.090341 3.405008 2.180423 2.379517 3.469316 3.550241 0.979626 1.535274 3.238426 4.147544 0.000000 3.530264 4.132308 3.409033 3.347539 3.817776 2.197904 3.736263 3.408443 0.988937 1.564035 3.397628 0.000000 4.138603 4.987600 3.523317 4.705355 0.965023 4.013645 2.816522 1.851598 2.775511 3.432517 3.084397 3.148467 0.000000 4.046558 4.853156 3.505247 4.105681 1.545794 3.559909 2.970310 2.148384 1.807299 2.457962 2.957249 2.279214 0.981318 0.000000 4.248005 4.436705 3.577026 0.965003 4.167629 4.027987 2.820893 3.075905 2.773156 3.415447 1.856655 3.143565 3.941068 3.391220 0.000000 4.087187 4.435488 3.513681 1.544232 3.708262 3.530053 2.968322 2.955233 1.802027 2.444773 2.146857 2.250494 3.407509 2.688175 0.981642 0.000000 2.741738 3.217117 3.122469 4.058248 5.075634 0.986721 4.217735 4.112883 2.718491 3.195981 4.070941 1.735349 4.221664 3.589882 4.165516 3.505068 0.000000 3.163595 3.736256 3.654713 4.991537 5.304094 1.551761 4.816420 4.584859 3.213719 3.566259 4.803270 2.263878 4.419726 3.864929 5.027228 4.304453 0.965067 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1061,-1.2772,-.1875;2.5672,-1.6529,.5724;1.166,-1.5636,-.0899;-.6759,-.0109,2.7131;-2.4205,-.133,-2.01;2.0581,.4756,-.0803;-.5526,-1.9318,.0097;-.8998,-1.4056,-.7407;-.7416,1.7378,.0285;-.9938,2.669,.0517;-.8218,-1.4082,.7926;.2467,1.7179,-.001;-1.4598,-.0977,-1.9257;-1.2842,.634,-1.2958;-1.3335,-.1062,2.0133;-1.148,.6282,1.389;1.9619,1.4543,-.0007;2.3622,1.8157,-.801; 1.5137206 1.3280108 1.1735917 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= 204 RedAO= T EigKep= 3.38D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877925171350 -458.877925171 1 4.572909307330e+02 -1.672545355615e+03 4.627146708483e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT80.100S Fri Sep 30 02:40:32 2022 -19.13007 -19.12398 -19.12313 -19.12288 -19.12233 -19.11357 -1.02699 -1.01526 -1.01310 -1.01006 -1.00000 -0.99302 -0.54448 -0.53285 -0.53097 -0.52926 -0.52759 -0.51818 -0.42953 -0.42388 -0.40335 -0.39904 -0.39149 -0.37490 -0.33042 -0.32437 -0.32338 -0.32224 -0.32005 -0.31458 0.00879 0.05060 0.05665 0.05842 0.08804 0.10276 0.11715 0.12172 0.12251 0.14613 0.14971 0.15893 0.16418 0.16584 0.17118 0.18062 0.19367 0.20391 0.21190 0.21544 0.23200 0.24134 0.24678 0.25309 0.26598 0.27475 0.27667 0.28034 0.28497 0.29343 0.32654 0.35868 0.38258 0.39991 0.44264 0.46019 0.49449 0.51008 0.51494 0.52849 0.54551 0.56387 0.58316 0.60237 0.61822 0.63167 0.63274 0.64870 0.90994 0.94520 0.95248 0.97297 0.99901 1.00352 1.01185 1.02441 1.02890 1.03586 1.04674 1.06183 1.07024 1.08515 1.08628 1.09399 1.10155 1.12225 1.21398 1.22519 1.24674 1.26640 1.27260 1.29979 1.30943 1.31943 1.33381 1.36990 1.37347 1.38659 1.39229 1.42257 1.42608 1.45416 1.48844 1.53715 1.57021 1.59037 1.59676 1.62796 1.63328 1.67884 1.69276 1.72121 1.74261 1.75599 1.80697 1.83989 2.01617 2.02634 2.03083 2.03812 2.05706 2.23914 2.28154 2.30116 2.30822 2.31372 2.37304 2.43134 2.56340 2.56610 2.58016 2.58692 2.60008 2.67558 2.70042 2.71472 2.75361 2.76186 2.77500 2.81816 3.06560 3.06920 3.08866 3.09860 3.10158 3.11216 3.13502 3.13639 3.14810 3.16786 3.17156 3.18653 3.29264 3.30210 3.32110 3.32675 3.33215 3.36684 3.67141 3.68523 3.70868 3.72196 3.73492 3.75237 3.89447 3.89861 3.90996 3.91501 3.92410 3.93461 4.98941 4.99585 5.00320 5.02704 5.03107 5.03513 5.35213 5.37208 5.39449 5.40549 5.44374 5.48619 5.64038 5.65105 5.66178 5.67380 5.68478 5.72533 49.86881 49.87576 49.88563 49.91183 49.92995 49.95594 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.750983 0.318329 0.423092 0.313105 0.320390 0.421047 -0.751902 0.373185 -0.756128 0.344089 0.378300 0.428498 -0.732147 0.405272 -0.713116 0.399297 -0.738204 0.317876 -0.00000 0.4529 5.3190 1.3444 5.5050 -37.0927 -39.2946 -41.4057 -5.3247 7.0543 -5.7295 2.1717 -0.0302 -2.1414 -5.3247 7.0543 -5.7295 -4.6229 51.2444 25.5386 1.7745 4.3841 -22.4195 9.6895 2.6286 -0.8698 -18.5929 -513.6179 -442.7458 -353.6851 -12.4721 72.5555 -46.5963 -21.7097 20.3876 -3.6482 -157.0104 -153.7043 -135.4482 -38.1830 -1.2736 2.8156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779252 RMSD=4.265e-09 Dipole=2.1533928,-0.1459856,-0.1798529 Quadrupole=-3.2832071,-4.8816675,8.1648745,-1.0245308,-3.3409943,-1.0224287 PG=C01 [X(H12O6)] 0 -1.0793068838 -1.4634591234 1.6750673821 0 -1.1266802415 -1.2512723629 2.615263655 0 -1.3954834737 -0.6525722468 1.2083173501 0 0.8638897975 2.2657769579 1.4050862588 0 -1.0383730716 0.5300760652 -2.9232453761 0 0.5907578311 -1.656225859 1.1654236366 0 -1.8555929703 0.7524321669 0.2526798124 0 -1.6542518515 0.4360061827 -0.6527910368 0 1.5619446391 0.2817636115 -1.012697029 0 2.4177301745 0.3261552028 -1.4565736701 0 -1.1189943787 1.3699097274 0.4419187847 0 1.6198136526 -0.4688926417 -0.3714778163 0 -0.8920108086 -0.1358832472 -2.2403506245 0 0.0248851375 0.016543841 -1.9256245917 0 0.4748981142 2.3186000682 0.5235388447 0 0.9609729662 1.6521997599 -0.008685204 0 1.5241291478 -1.6995048772 0.8483070101 0 1.6196749758 -2.5760866541 0.4560953509 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0793,-1.4635,1.6751;-1.1267,-1.2513,2.6153;-1.3955,-.6526,1.2083;.8639,2.2658,1.4051;-1.0384,.5301,-2.9232;.5908,-1.6562,1.1654;-1.8556,.7524,.2527;-1.6543,.436,-.6528;1.5619,.2818,-1.0127;2.4177,.3262,-1.4566;-1.119,1.3699,.4419;1.6198,-.4689,-.3715;-.892,-.1359,-2.2404;.0249,.0165,-1.9256;.4749,2.3186,.5235;.961,1.6522,-.0087;1.5241,-1.6995,.8483;1.6197,-2.5761,.4561; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 6Agua-solo CONF25 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.6679882384 18 18 18 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) -0.0141077584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965006 0.000000 0.987604 1.552480 0.000000 4.213799 4.218594 3.695977 0.000000 5.012019 5.818598 4.312307 5.036439 0.000000 1.756705 2.283773 2.225829 3.938800 4.914387 0.000000 2.745174 3.182444 1.760392 3.318711 3.286912 3.552375 0.000000 3.058996 3.715565 2.171564 3.731482 2.354383 3.566989 0.980072 0.000000 4.152841 4.768753 3.814744 3.204569 3.236280 3.072982 3.674544 3.239945 0.000000 5.023859 5.624143 4.753961 3.790204 3.759968 3.760656 4.622180 4.152008 0.965073 0.000000 3.090341 3.405008 2.180423 2.379517 3.469316 3.550241 0.979626 1.535274 3.238426 4.147544 0.000000 3.530264 4.132308 3.409033 3.347539 3.817776 2.197904 3.736263 3.408443 0.988937 1.564035 3.397628 0.000000 4.138603 4.987600 3.523317 4.705355 0.965023 4.013645 2.816522 1.851598 2.775511 3.432517 3.084397 3.148467 0.000000 4.046558 4.853156 3.505247 4.105681 1.545794 3.559909 2.970310 2.148384 1.807299 2.457962 2.957249 2.279214 0.981318 0.000000 4.248005 4.436705 3.577026 0.965003 4.167629 4.027987 2.820893 3.075905 2.773156 3.415447 1.856655 3.143565 3.941068 3.391220 0.000000 4.087187 4.435488 3.513681 1.544232 3.708262 3.530053 2.968322 2.955233 1.802027 2.444773 2.146857 2.250494 3.407509 2.688175 0.981642 0.000000 2.741738 3.217117 3.122469 4.058248 5.075634 0.986721 4.217735 4.112883 2.718491 3.195981 4.070941 1.735349 4.221664 3.589882 4.165516 3.505068 0.000000 3.163595 3.736256 3.654713 4.991537 5.304094 1.551761 4.816420 4.584859 3.213719 3.566259 4.803270 2.263878 4.419726 3.864929 5.027228 4.304453 0.965067 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1061,-1.2772,-.1875;2.5672,-1.6529,.5724;1.166,-1.5636,-.0899;-.6759,-.0109,2.7131;-2.4205,-.133,-2.01;2.0581,.4756,-.0803;-.5526,-1.9318,.0097;-.8998,-1.4056,-.7407;-.7416,1.7378,.0285;-.9938,2.669,.0517;-.8218,-1.4082,.7926;.2467,1.7179,-.001;-1.4598,-.0977,-1.9257;-1.2842,.634,-1.2958;-1.3335,-.1062,2.0133;-1.148,.6282,1.389;1.9619,1.4543,-.0007;2.3622,1.8157,-.801; 1.5137206 1.3280108 1.1735917 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= 204 RedAO= T EigKep= 3.38D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877925171350 -458.877925171 1 4.572909307330e+02 -1.672545355615e+03 4.627146708483e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8837 157.27 0.0314 0.000 30 31 0.68437 -458.588206317 2 Singlet-A 7.9788 155.39 0.0179 0.000 25 31 -0.10150 28 31 0.23333 29 31 0.62169 3 Singlet-A 8.0368 154.27 0.0353 0.000 27 31 -0.26233 28 31 0.57303 29 31 -0.26114 4 Singlet-A 8.0692 153.65 0.1354 0.000 26 31 -0.25764 27 31 0.56806 27 32 -0.12026 28 31 0.26842 5 Singlet-A 8.1163 152.76 0.0964 0.000 26 31 0.62557 27 31 0.25721 6 Singlet-A 8.2416 150.44 0.1371 0.000 25 31 0.67983 7 Singlet-A 9.0705 136.69 0.0164 0.000 26 34 0.11174 27 32 -0.13230 28 32 -0.11278 29 31 0.11516 29 32 -0.39528 29 34 -0.23690 30 32 0.41768 8 Singlet-A 9.0893 136.41 0.0221 0.000 24 31 -0.11332 26 32 -0.16105 27 32 -0.20550 28 32 -0.11043 29 31 -0.11651 29 32 0.35262 29 34 0.24925 30 32 0.37675 30 33 0.10876 9 Singlet-A 9.1706 135.20 0.0153 0.000 26 33 -0.10311 28 31 0.13896 28 33 0.26730 28 34 0.30848 30 33 0.36289 30 34 0.35675 10 Singlet-A 9.2075 134.66 0.0204 0.000 26 32 0.32461 27 32 0.35273 27 33 0.12749 28 32 0.20042 29 32 0.14918 30 32 0.35882 30 34 0.10592 11 Singlet-A 9.2298 134.33 0.0210 0.000 24 31 0.14588 26 32 -0.33731 26 33 0.28148 26 35 0.11712 27 32 0.35573 27 33 -0.15280 28 32 -0.12195 28 33 0.12084 30 32 0.10106 12 Singlet-A 9.2738 133.69 0.0421 0.000 30 33 0.48159 30 34 -0.44580 30 36 -0.10654 13 Singlet-A 9.3451 132.67 0.0137 0.000 24 31 -0.10229 25 32 -0.16855 25 33 -0.13288 25 35 0.12461 26 32 0.13107 26 33 0.19001 27 32 -0.12257 27 33 -0.24413 28 33 0.21378 29 32 0.19217 29 33 0.27206 29 34 -0.25254 30 34 -0.14916 14 Singlet-A 9.3646 132.40 0.0040 0.000 26 33 0.15133 26 34 0.12852 27 33 -0.12758 28 33 -0.27767 28 34 -0.32489 29 33 0.12277 30 32 -0.10905 30 33 0.26909 30 34 0.33213 15 Singlet-A 9.3948 131.97 0.0082 0.000 24 31 0.31010 25 32 -0.12808 25 33 -0.10202 26 32 -0.14251 27 32 -0.20607 28 32 0.49487 28 33 0.11531 29 34 0.10284 16 Singlet-A 9.4607 131.05 0.0206 0.000 24 31 0.30126 25 33 -0.19694 27 33 0.40362 28 32 -0.33837 28 33 0.15411 17 Singlet-A 9.4752 130.85 0.0221 0.000 25 32 0.14728 26 32 0.33287 26 33 0.22833 26 34 -0.17688 27 32 -0.10898 27 33 -0.15521 28 33 0.17438 29 32 -0.21333 29 33 -0.10048 29 34 0.35722 18 Singlet-A 9.4990 130.52 0.0382 0.000 24 31 -0.11672 25 32 0.43995 26 32 -0.12624 26 33 0.10676 27 33 0.18528 28 32 0.14037 29 33 0.40683 19 Singlet-A 9.5190 130.25 0.0091 0.000 24 31 0.15442 25 33 0.44858 25 34 -0.17233 26 33 0.22805 27 32 -0.16482 29 32 0.20005 29 33 -0.16794 29 34 -0.23797 20 Singlet-A 9.5431 129.92 0.0182 0.000 24 31 0.26665 25 32 0.36423 25 33 -0.14595 26 33 -0.23446 27 33 -0.28371 28 33 0.16305 28 34 -0.20125 29 32 0.10858 29 34 -0.16605 PT1344.400S Fri Sep 30 02:43:35 2022 -19.13007 -19.12398 -19.12313 -19.12288 -19.12233 -19.11357 -1.02699 -1.01526 -1.01310 -1.01006 -1.00000 -0.99302 -0.54448 -0.53285 -0.53097 -0.52926 -0.52759 -0.51818 -0.42953 -0.42388 -0.40335 -0.39904 -0.39149 -0.37490 -0.33042 -0.32437 -0.32338 -0.32224 -0.32005 -0.31458 0.00879 0.05060 0.05665 0.05842 0.08804 0.10276 0.11715 0.12172 0.12251 0.14613 0.14971 0.15893 0.16418 0.16584 0.17118 0.18062 0.19367 0.20391 0.21190 0.21544 0.23200 0.24134 0.24678 0.25309 0.26598 0.27475 0.27667 0.28034 0.28497 0.29343 0.32654 0.35868 0.38258 0.39991 0.44264 0.46019 0.49449 0.51008 0.51494 0.52849 0.54551 0.56387 0.58316 0.60237 0.61822 0.63167 0.63274 0.64870 0.90994 0.94520 0.95248 0.97297 0.99901 1.00352 1.01185 1.02441 1.02890 1.03586 1.04674 1.06183 1.07024 1.08515 1.08628 1.09399 1.10155 1.12225 1.21398 1.22519 1.24674 1.26640 1.27260 1.29979 1.30943 1.31943 1.33381 1.36990 1.37347 1.38659 1.39229 1.42257 1.42608 1.45416 1.48844 1.53715 1.57021 1.59037 1.59676 1.62796 1.63328 1.67884 1.69276 1.72121 1.74261 1.75599 1.80697 1.83989 2.01617 2.02634 2.03083 2.03812 2.05706 2.23914 2.28154 2.30116 2.30822 2.31372 2.37304 2.43134 2.56340 2.56610 2.58016 2.58692 2.60008 2.67558 2.70042 2.71472 2.75361 2.76186 2.77500 2.81816 3.06560 3.06920 3.08866 3.09860 3.10158 3.11216 3.13502 3.13639 3.14810 3.16786 3.17156 3.18653 3.29264 3.30210 3.32110 3.32675 3.33215 3.36684 3.67141 3.68523 3.70868 3.72196 3.73492 3.75237 3.89447 3.89861 3.90996 3.91501 3.92410 3.93461 4.98941 4.99585 5.00320 5.02704 5.03107 5.03513 5.35213 5.37208 5.39449 5.40549 5.44374 5.48619 5.64038 5.65105 5.66178 5.67380 5.68478 5.72533 49.86881 49.87576 49.88563 49.91183 49.92995 49.95594 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.750983 0.318329 0.423092 0.313105 0.320390 0.421047 -0.751902 0.373185 -0.756128 0.344089 0.378300 0.428498 -0.732147 0.405272 -0.713116 0.399297 -0.738204 0.317876 -0.00000 0.4529 5.3190 1.3444 5.5050 -37.0927 -39.2946 -41.4057 -5.3247 7.0543 -5.7295 2.1717 -0.0302 -2.1414 -5.3247 7.0543 -5.7295 -4.6229 51.2444 25.5386 1.7745 4.3841 -22.4195 9.6895 2.6286 -0.8698 -18.5929 -513.6179 -442.7458 -353.6851 -12.4721 72.5555 -46.5963 -21.7097 20.3876 -3.6482 -157.0104 -153.7043 -135.4482 -38.1830 -1.2736 2.8156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8779252 RMSD=4.265e-09 PG=C01 [X(H12O6)] 0 -1.0793068838 -1.4634591234 1.6750673821 0 -1.1266802415 -1.2512723629 2.615263655 0 -1.3954834737 -0.6525722468 1.2083173501 0 0.8638897975 2.2657769579 1.4050862588 0 -1.0383730716 0.5300760652 -2.9232453761 0 0.5907578311 -1.656225859 1.1654236366 0 -1.8555929703 0.7524321669 0.2526798124 0 -1.6542518515 0.4360061827 -0.6527910368 0 1.5619446391 0.2817636115 -1.012697029 0 2.4177301745 0.3261552028 -1.4565736701 0 -1.1189943787 1.3699097274 0.4419187847 0 1.6198136526 -0.4688926417 -0.3714778163 0 -0.8920108086 -0.1358832472 -2.2403506245 0 0.0248851375 0.016543841 -1.9256245917 0 0.4748981142 2.3186000682 0.5235388447 0 0.9609729662 1.6521997599 -0.008685204 0 1.5241291478 -1.6995048772 0.8483070101 0 1.6196749758 -2.5760866541 0.4560953509 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.0793,-1.4635,1.6751;-1.1267,-1.2513,2.6153;-1.3955,-.6526,1.2083;.8639,2.2658,1.4051;-1.0384,.5301,-2.9232;.5908,-1.6562,1.1654;-1.8556,.7524,.2527;-1.6543,.436,-.6528;1.5619,.2818,-1.0127;2.4177,.3262,-1.4566;-1.119,1.3699,.4419;1.6198,-.4689,-.3715;-.892,-.1359,-2.2404;.0249,.0165,-1.9256;.4749,2.3186,.5235;.961,1.6522,-.0087;1.5241,-1.6995,.8483;1.6197,-2.5761,.4561; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF25 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 293.6679882384 18 18 18 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) -0.0141077584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965006 0.000000 0.987604 1.552480 0.000000 4.213799 4.218594 3.695977 0.000000 5.012019 5.818598 4.312307 5.036439 0.000000 1.756705 2.283773 2.225829 3.938800 4.914387 0.000000 2.745174 3.182444 1.760392 3.318711 3.286912 3.552375 0.000000 3.058996 3.715565 2.171564 3.731482 2.354383 3.566989 0.980072 0.000000 4.152841 4.768753 3.814744 3.204569 3.236280 3.072982 3.674544 3.239945 0.000000 5.023859 5.624143 4.753961 3.790204 3.759968 3.760656 4.622180 4.152008 0.965073 0.000000 3.090341 3.405008 2.180423 2.379517 3.469316 3.550241 0.979626 1.535274 3.238426 4.147544 0.000000 3.530264 4.132308 3.409033 3.347539 3.817776 2.197904 3.736263 3.408443 0.988937 1.564035 3.397628 0.000000 4.138603 4.987600 3.523317 4.705355 0.965023 4.013645 2.816522 1.851598 2.775511 3.432517 3.084397 3.148467 0.000000 4.046558 4.853156 3.505247 4.105681 1.545794 3.559909 2.970310 2.148384 1.807299 2.457962 2.957249 2.279214 0.981318 0.000000 4.248005 4.436705 3.577026 0.965003 4.167629 4.027987 2.820893 3.075905 2.773156 3.415447 1.856655 3.143565 3.941068 3.391220 0.000000 4.087187 4.435488 3.513681 1.544232 3.708262 3.530053 2.968322 2.955233 1.802027 2.444773 2.146857 2.250494 3.407509 2.688175 0.981642 0.000000 2.741738 3.217117 3.122469 4.058248 5.075634 0.986721 4.217735 4.112883 2.718491 3.195981 4.070941 1.735349 4.221664 3.589882 4.165516 3.505068 0.000000 3.163595 3.736256 3.654713 4.991537 5.304094 1.551761 4.816420 4.584859 3.213719 3.566259 4.803270 2.263878 4.419726 3.864929 5.027228 4.304453 0.965067 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1061,-1.2772,-.1875;2.5672,-1.6529,.5724;1.166,-1.5636,-.0899;-.6759,-.0109,2.7131;-2.4205,-.133,-2.01;2.0581,.4756,-.0803;-.5526,-1.9318,.0097;-.8998,-1.4056,-.7407;-.7416,1.7378,.0285;-.9938,2.669,.0517;-.8218,-1.4082,.7926;.2467,1.7179,-.001;-1.4598,-.0977,-1.9257;-1.2842,.634,-1.2958;-1.3335,-.1062,2.0133;-1.148,.6282,1.389;1.9619,1.4543,-.0007;2.3622,1.8157,-.801; 1.5137206 1.3280108 1.1735917 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= 342 RedAO= T EigKep= 2.09D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882658738015 -458.894291807232 -0.011633069217 -458.894346646020 -0.000054838788 -458.894357255349 -0.000010609329 -458.894363244539 -0.000005989190 -458.894363284185 -0.000000039646 -458.894363295968 -0.000000011784 -458.894363296162 -0.000000000194 -458.894363296 8 4.572506541059e+02 -1.672651493047e+03 4.628446467822e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT465S Fri Sep 30 02:44:35 2022 -19.12976 -19.12373 -19.12296 -19.12272 -19.12208 -19.11337 -1.02603 -1.01422 -1.01203 -1.00892 -0.99893 -0.99185 -0.54341 -0.53169 -0.52981 -0.52817 -0.52644 -0.51705 -0.42955 -0.42400 -0.40367 -0.39924 -0.39170 -0.37520 -0.33063 -0.32467 -0.32354 -0.32252 -0.32030 -0.31482 0.00767 0.04883 0.05509 0.05686 0.08620 0.10128 0.11598 0.12056 0.12180 0.14482 0.14882 0.15754 0.16231 0.16432 0.16976 0.17809 0.19127 0.20128 0.20883 0.21379 0.22759 0.23678 0.24206 0.24896 0.26094 0.26993 0.27227 0.27740 0.28280 0.29063 0.31696 0.34743 0.36654 0.37861 0.42956 0.44182 0.47495 0.48742 0.49315 0.50463 0.52180 0.52762 0.54330 0.54975 0.55389 0.56629 0.59057 0.59560 0.61051 0.61554 0.63140 0.65404 0.67054 0.68092 0.69771 0.71200 0.72713 0.74843 0.75977 0.77341 0.80744 0.81581 0.82391 0.83356 0.84714 0.86186 0.86979 0.88157 0.89396 0.90471 0.90545 0.92909 0.93632 0.94686 0.95662 0.96159 0.97022 0.99016 1.00119 1.01970 1.02408 1.04268 1.04968 1.05548 1.06479 1.07695 1.08253 1.09313 1.09774 1.11872 1.12288 1.12807 1.14324 1.17419 1.19417 1.21395 1.22628 1.23470 1.25720 1.26107 1.29582 1.30291 1.31896 1.32294 1.34087 1.35803 1.37183 1.40454 1.43385 1.45100 1.47180 1.49101 1.50989 1.52816 1.55180 1.55926 1.57797 1.57958 1.59121 1.60447 1.63171 1.64932 1.65775 1.73568 1.75359 1.81783 1.83894 1.85904 1.88781 2.01803 2.03570 2.14341 2.17177 2.20439 2.21426 2.23842 2.29011 2.32231 2.68678 2.70399 2.71829 2.72612 2.73629 2.76000 2.77497 2.78729 2.83149 2.87146 2.88519 2.95144 3.09152 3.10456 3.12621 3.13447 3.16024 3.18494 3.19514 3.21432 3.23363 3.26907 3.28221 3.29223 3.31484 3.32031 3.33944 3.37201 3.38656 3.41766 3.43476 3.44917 3.46738 3.47268 3.47927 3.49736 3.51197 3.53915 3.55027 3.56637 3.58011 3.62180 3.77103 3.78494 3.83167 3.84792 3.88588 3.94945 4.01351 4.01857 4.02121 4.04252 4.05810 4.12269 4.14507 4.15303 4.16563 4.21173 4.23178 4.24824 4.30005 4.31739 4.32655 4.34037 4.36616 4.38741 4.62976 4.63869 4.64293 4.65212 4.65544 4.76122 4.83448 4.84192 4.85566 4.86359 4.88271 4.89035 5.01277 5.01940 5.03064 5.05463 5.07580 5.13909 5.14597 5.14868 5.16489 5.19642 5.21755 5.24787 5.26917 5.27320 5.28763 5.29341 5.30702 5.31365 5.32962 5.35508 5.37828 5.38535 5.39541 5.41458 5.42120 5.43781 5.45261 5.46007 5.47257 5.56516 5.57097 5.58239 5.58789 5.59147 5.60351 5.60471 5.61297 5.67681 5.68817 5.69726 5.72561 5.74300 5.77523 5.78930 5.82109 5.87920 5.88451 5.94306 6.92429 6.93644 6.95074 6.97897 6.98554 6.99143 7.00275 7.01325 7.04830 7.06290 7.08370 7.14302 14.35383 14.35517 14.37715 14.38073 14.38404 14.38693 14.39055 14.40037 14.40519 14.41000 14.41378 14.44172 14.44913 14.45552 14.46172 14.47119 14.48341 14.49164 14.66417 14.66484 14.67569 14.67915 14.68400 14.69120 15.05635 15.06022 15.06208 15.07150 15.07422 15.08689 49.99770 50.00421 50.01141 50.01723 50.05664 50.06992 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.809145 0.297208 0.501507 0.286459 0.292081 0.493171 -0.822217 0.410328 -0.759128 0.302543 0.416839 0.487876 -0.772244 0.467429 -0.761395 0.465069 -0.792256 0.295876 -0.00000 0.4475 5.1071 1.2698 5.2816 -36.7952 -38.8349 -40.9062 -5.0695 6.7302 -5.5008 2.0502 0.0106 -2.0608 -5.0695 6.7302 -5.5008 -4.4763 49.7120 24.4679 1.7408 4.1760 -21.5314 9.3551 1.8705 -0.7927 -17.9457 -511.5591 -438.0806 -349.5216 -12.4059 69.5820 -44.5693 -21.0102 19.5564 -3.5648 -155.9312 -151.7300 -135.0813 -37.0638 -1.3567 3.8470 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-245 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8943633 RMSD=8.404e-09 Dipole=2.0651831,-0.1492511,-0.1750052 Quadrupole=-3.1238114,-4.6633587,7.7871702,-1.0035269,-3.2090133,-0.9626485 PG=C01 [X(H12O6)] 0 -1.0793068838 -1.4634591234 1.6750673821 0 -1.1266802415 -1.2512723629 2.615263655 0 -1.3954834737 -0.6525722468 1.2083173501 0 0.8638897975 2.2657769579 1.4050862588 0 -1.0383730716 0.5300760652 -2.9232453761 0 0.5907578311 -1.656225859 1.1654236366 0 -1.8555929703 0.7524321669 0.2526798124 0 -1.6542518515 0.4360061827 -0.6527910368 0 1.5619446391 0.2817636115 -1.012697029 0 2.4177301745 0.3261552028 -1.4565736701 0 -1.1189943787 1.3699097274 0.4419187847 0 1.6198136526 -0.4688926417 -0.3714778163 0 -0.8920108086 -0.1358832472 -2.2403506245 0 0.0248851375 0.016543841 -1.9256245917 0 0.4748981142 2.3186000682 0.5235388447 0 0.9609729662 1.6521997599 -0.008685204 0 1.5241291478 -1.6995048772 0.8483070101 0 1.6196749758 -2.5760866541 0.4560953509