Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF9 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0483,-1.4537,-1.7853;.3949,-1.0109,-2.3669;.5234,-1.9032,-1.1037;.9597,-.3201,2.3984;.3466,-1.8781,1.1619;-1.2446,.4747,-2.4824;-.2116,1.1464,2.4994;-.2465,1.7486,3.2441;-1.7444,1.4051,-1.0738;-2.4819,2.0114,-1.1631;.1157,1.6692,1.7122;-1.9686,.788,-.3159;-.3624,-2.2586,.5686;-.5039,-3.1613,.8594;1.4625,-1.0582,2.0116;1.995,-.6428,1.3111;-.911,-.1401,-3.166;-1.6456,-.7182,-3.3764;2.3647,.2446,-.3378;1.8938,-.3865,-.9608;3.2568,.3489,-.6727;-2.1778,-.1646,.9536;-1.6784,.2775,1.6618;-1.6867,-.9929,.7965;.607,2.2979,.3071;-.1404,2.1532,-.2956;1.3074,1.6908,.0001; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211440/Gau-40453.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211440/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF9/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF9 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 7 9 9 9 11 12 13 13 15 16 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 10 12 26 25 22 14 24 16 19 18 20 21 27 23 24 26 27 0.9804 0.9707 1.5917 1.7614 1.9254 1.8795 0.9733 0.9997 1.6247 1.7605 0.978 0.9583 1.0002 1.8995 0.9589 1.0027 1.9334 1.6158 1.6009 0.9589 1.846 0.9731 1.9087 0.9582 1.0041 0.9586 1.8231 0.9728 0.9756 0.971 0.9764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 1 7 4 4 4 8 8 11 6 6 6 10 10 12 3 3 3 5 5 14 4 4 5 15 2 2 6 16 16 16 20 20 21 12 12 23 7 13 11 11 26 9 1 1 1 3 4 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 23 24 25 25 25 26 3 20 20 13 15 8 11 23 11 23 23 10 12 26 12 26 26 5 14 24 14 24 24 5 16 16 19 6 18 18 20 21 27 21 27 27 23 24 24 22 22 26 27 27 25 105.3902 111.0074 103.5344 160.7553 159.2369 123.6946 99.2992 95.7757 107.1613 127.0122 98.3205 118.5518 110.0573 106.9198 106.7099 115.5268 96.8565 96.8316 120.3359 108.0992 106.4388 100.0512 120.1422 103.6322 104.1828 102.4006 157.8865 104.2736 111.695 105.737 98.7955 122.1861 95.5269 106.7483 109.9719 121.212 103.8757 108.1653 104.1626 157.7127 164.3745 104.3399 104.4514 105.3276 161.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 13 9 7 9 1 19 1 13 9 7 9 1 19 2 5 6 11 12 20 27 2 5 6 11 12 20 27 17 15 17 25 22 19 25 17 15 17 25 22 19 25 7 1 3 3 1 5 4 7 1 3 3 1 5 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.0623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1683 171.2676 171.056 177.4325 172.744 166.9612 183.0253 172.9094 178.9261 178.2618 174.72 180.5997 186.7874 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 3 20 20 2 20 2 2 2 3 3 3 1 1 1 15 15 15 7 7 4 4 8 8 23 23 10 10 12 12 26 26 6 6 10 10 26 26 3 3 14 14 24 24 4 8 11 6 10 12 3 5 14 4 5 15 15 15 16 16 20 20 21 21 12 24 12 23 11 27 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 9 9 9 13 13 13 15 15 16 16 16 19 19 19 19 19 19 22 22 22 22 25 25 17 17 17 17 3 3 19 19 19 19 19 19 13 13 13 7 7 7 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 15 15 23 23 23 26 26 26 24 24 24 16 16 19 19 19 25 25 25 25 25 25 23 23 24 24 26 26 6 18 6 18 13 13 16 21 27 16 21 27 5 14 24 8 11 23 5 16 26 27 26 27 26 27 2 18 2 18 2 18 23 24 23 24 23 24 4 16 4 16 4 16 22 22 22 25 25 25 22 22 22 19 19 20 21 27 11 26 11 26 11 26 7 7 13 13 9 9 64.0908 -48.0125 -44.3852 -156.4885 -97.5009 19.1595 127.5689 -105.5676 30.0961 16.001 142.8644 -81.4719 -38.7256 -152.3248 64.2233 -165.4074 -47.4676 51.9685 -48.8752 57.9353 108.4739 -0.5141 -121.0816 129.9304 12.2074 -96.7805 -178.8399 -63.0237 -55.8602 59.956 46.8147 162.6309 131.26 21.9909 -96.6778 154.0531 21.7899 -87.4792 115.9915 8.9346 -119.0075 133.9356 7.1829 -99.8739 -63.7418 155.4936 36.5659 -105.2511 120.4108 8.1795 -70.725 29.9377 145.7396 -68.08 39.6464 -53.7534 -169.9805 57.4825 -2.4113 -108.7789 97.2425 -9.1251 -134.8235 118.8089 -48.2272 64.9473 70.8769 -39.1893 -23.7721 85.9313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 617.3389484034 27 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= 306 RedAO= T EigKep= 2.56D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 17 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00167 0.00483 0.00545 0.00607 0.00670 0.00814 0.00905 0.01035 0.01274 0.01338 0.01768 0.02155 0.02482 0.02527 0.02803 0.03004 0.03302 0.03404 0.03807 0.03855 0.03957 0.04146 0.04420 0.04615 0.04715 0.04794 0.05041 0.05367 0.05453 0.05548 0.05681 0.05917 0.06037 0.06269 0.06611 0.06843 0.06883 0.07227 0.07446 0.07617 0.07700 0.07735 0.08103 0.08328 0.08510 0.09039 0.09380 0.09774 0.10275 0.11246 0.12425 0.12977 0.14115 0.15003 0.15934 0.17006 0.39635 0.41592 0.42562 0.45465 0.45780 0.48144 0.48552 0.49194 0.50006 0.50370 0.51847 0.52014 0.53454 0.55701 0.55761 0.55815 0.55868 0.59354 -8.65283997e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 1.85038 1.84048 3.09280 3.38054 3.59198 3.56992 1.84218 1.88589 3.15098 3.37849 1.85152 1.81689 1.88648 3.58236 1.81798 1.89044 3.64750 3.14022 3.11415 1.81765 3.53473 1.84389 3.57391 1.81590 1.89267 1.81738 3.49400 1.84260 1.84551 1.83979 1.84714 1.85608 1.96010 1.87139 2.80660 2.77431 2.18921 1.72113 1.61304 1.87781 2.25080 1.69814 2.10753 1.92694 1.78156 1.86428 2.06506 1.66885 1.70892 2.13601 1.78583 1.86954 1.72254 2.14817 1.86805 1.82576 1.84306 2.77550 1.87400 2.15057 1.86274 1.71932 2.18057 1.62964 1.86900 1.86492 2.14186 1.85743 1.96775 1.82860 2.77209 2.85867 1.87374 1.87488 1.85084 2.80157 2.96967 3.01357 2.94483 2.92444 3.07410 2.98832 2.89613 3.09126 2.96537 3.22278 3.11468 3.01896 3.20717 3.23169 0.98080 -1.17288 -1.00453 3.12497 -1.95606 0.14412 2.23260 -1.77469 0.58538 0.23172 2.50761 -1.41550 -0.41659 -2.44303 1.34189 -2.89954 -0.82476 0.88141 -0.91284 1.03749 1.90435 -0.04043 -2.07031 2.26809 0.28949 -1.65529 -2.99760 -0.68548 -0.78553 1.52659 0.94162 -3.02945 2.25663 0.29124 -1.65043 2.66737 0.45542 -1.50997 1.98164 0.07800 -2.06115 2.31840 0.19086 -1.71278 -1.24802 2.56903 0.47997 -2.02322 1.90070 -0.06337 -1.27208 0.47561 2.51873 -1.33505 0.63315 -0.79775 -2.85434 1.08032 0.01580 -1.91857 1.73410 -0.20027 -2.33560 2.01321 -0.75441 1.33370 1.33841 -0.67419 -0.30770 1.69249 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -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 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00010 -0.00025 0.00039 0.00009 -0.00003 -0.00005 0.00003 0.00012 0.00000 -0.00000 -0.00004 -0.00014 -0.00000 0.00002 0.00001 0.00015 -0.00004 -0.00001 0.00055 -0.00002 0.00022 0.00001 -0.00002 -0.00001 0.00075 0.00001 -0.00003 0.00000 -0.00005 -0.00018 0.00022 -0.00001 0.00023 -0.00006 0.00014 0.00014 -0.00003 0.00006 -0.00021 -0.00005 0.00023 -0.00016 -0.00011 0.00002 -0.00002 -0.00004 0.00004 -0.00029 -0.00011 0.00020 0.00020 0.00010 0.00020 0.00012 0.00014 0.00012 0.00007 -0.00036 -0.00007 -0.00012 -0.00010 -0.00002 0.00007 -0.00010 0.00020 0.00008 -0.00022 0.00006 0.00027 -0.00012 0.00006 -0.00006 0.00006 0.00014 -0.00017 -0.00035 0.00013 -0.00014 0.00017 -0.00011 -0.00002 0.00014 -0.00041 -0.00029 -0.00011 -0.00018 0.00014 -0.00005 0.00016 0.00056 0.00021 0.00061 -0.00081 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3.11457 3.01897 3.20734 3.23163 0.98091 -1.17233 -1.00440 3.12554 -1.95687 0.14359 2.23267 -1.77480 0.58553 0.23179 2.50751 -1.41535 -0.41618 -2.44270 1.34245 -2.90002 -0.82494 0.88113 -0.91287 1.03775 1.90416 -0.04070 -2.07007 2.26825 0.28938 -1.65549 -2.99788 -0.68632 -0.78580 1.52575 0.94118 -3.03045 2.25625 0.29093 -1.65066 2.66721 0.45512 -1.51020 1.98153 0.07776 -2.06152 2.31789 0.19091 -1.71286 -1.24819 2.56877 0.47988 -2.02311 1.90052 -0.06342 -1.27237 0.47532 2.51891 -1.33469 0.63387 -0.79832 -2.85480 1.07957 0.01626 -1.91820 1.73436 -0.20010 -2.33514 2.01359 -0.75414 1.33380 1.33908 -0.67345 -0.30756 1.69271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001769 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.318720e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 7 9 9 9 11 12 13 13 15 16 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 10 12 26 25 22 14 24 16 19 18 20 21 27 23 24 26 27 0.9792 0.9739 1.6366 1.7889 1.9008 1.8891 0.9748 0.998 1.6674 1.7878 0.9798 0.9615 0.9983 1.8957 0.962 1.0004 1.9302 1.6617 1.6479 0.9619 1.8705 0.9757 1.8912 0.9609 1.0016 0.9617 1.8489 0.9751 0.9766 0.9736 0.9775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 1 7 4 4 4 8 8 11 6 6 6 10 10 12 3 3 3 5 5 14 4 4 5 15 2 2 6 16 16 16 20 20 21 12 12 23 7 13 11 11 26 9 1 1 1 3 4 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 23 24 25 25 25 26 3 20 20 13 15 8 11 23 11 23 23 10 12 26 12 26 26 5 14 24 14 24 24 5 16 16 19 6 18 18 20 21 27 21 27 27 23 24 24 22 22 26 27 27 25 106.3454 112.3052 107.2225 160.8065 158.9565 125.4322 98.6136 92.4202 107.5907 128.9612 97.2965 120.7525 110.4054 102.0757 106.8152 118.3191 95.6181 97.9139 122.3846 102.3202 107.1167 98.6945 123.081 107.0315 104.6085 105.5995 159.0245 107.372 123.2186 106.7273 98.51 124.9377 93.3717 107.0856 106.8523 122.7197 106.4231 112.7436 104.7711 158.8291 163.7898 107.3573 107.4229 106.0453 160.5184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 13 9 7 9 1 19 1 13 9 7 9 1 2 5 6 11 12 20 27 2 5 6 11 12 20 17 15 17 25 22 19 25 17 15 17 25 22 19 7 1 3 3 1 5 4 7 1 3 3 1 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.1496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.6649 168.7265 167.5581 176.1328 171.2178 165.9361 177.116 169.9034 184.6519 178.4583 172.9736 183.7576 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 20 20 2 20 2 2 2 3 3 3 1 1 1 15 15 15 7 7 4 4 8 8 23 23 10 10 12 12 26 26 6 6 10 10 26 26 3 3 14 14 24 24 4 8 11 6 10 12 3 5 14 4 5 15 15 15 16 16 20 20 21 21 12 24 12 23 11 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 9 9 9 13 13 13 15 15 16 16 16 19 19 19 19 19 19 22 22 22 22 25 17 17 17 17 3 3 19 19 19 19 19 19 13 13 13 7 7 7 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 15 15 23 23 23 26 26 26 24 24 24 16 16 19 19 19 25 25 25 25 25 25 23 23 24 24 26 6 18 6 18 13 13 16 21 27 16 21 27 5 14 24 8 11 23 5 16 26 27 26 27 26 27 2 18 2 18 2 18 23 24 23 24 23 24 4 16 4 16 4 16 22 22 22 25 25 25 22 22 22 19 19 20 21 27 11 26 11 26 11 26 7 7 13 13 9 56.1956 -67.201 -57.5555 179.0479 -112.0741 8.2577 127.9186 -101.6821 33.5401 13.2764 143.6757 -81.1021 -23.8686 -139.9751 76.8845 -166.1315 -47.2555 50.5014 -52.3018 59.4436 109.111 -2.3167 -118.6203 129.952 16.5866 -94.8411 -171.7499 -39.2752 -45.0078 87.4669 53.9507 -173.5746 129.2953 16.6869 -94.5628 152.8288 26.0936 -86.5148 113.5395 4.4691 -118.095 132.8347 10.9354 -98.135 -71.5061 147.1948 27.5 -115.922 108.9019 -3.6307 -72.8849 27.2502 144.3125 -76.493 36.2767 -45.7077 -163.5417 61.8976 0.9054 -109.9259 99.3568 -11.4744 -133.8202 115.3485 -43.2243 76.4154 76.6855 -38.6283 -17.6299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0262853646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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0.5846188 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 3.01D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.11960860e-01 5.88665616e-01 4.34425117e-01 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001521134 -0.000079459 -0.000446261 -0.000921137 0.000145869 -0.001431716 -0.002407155 -0.001933881 0.001834825 -0.000894252 0.002154732 0.001732318 0.000713654 -0.001004487 0.001445245 -0.001711315 0.001815372 0.001605569 -0.001084745 -0.003705190 -0.000228571 -0.000194114 0.001909313 0.002846477 0.003582017 0.000852836 -0.000851814 -0.002743631 0.002151384 -0.000653115 0.000436737 0.001957855 0.000157330 -0.001584049 -0.000035733 0.000324257 -0.000749514 0.001579476 -0.002941231 -0.000773714 -0.003310645 0.000731153 -0.000116885 -0.001431471 -0.000058936 0.002132556 0.001842212 -0.001384765 0.003880244 -0.000443655 -0.001032951 -0.003125574 -0.001541318 -0.001902811 -0.001292902 0.000907839 0.003315718 0.001073559 -0.000392723 -0.001172153 0.003227731 0.000555362 -0.001140153 -0.001046475 0.000220170 -0.000642936 0.001277032 0.000660695 0.002790460 0.000739332 -0.002551689 0.000062691 0.000258046 0.000854861 0.001345175 -0.002095668 -0.000123676 -0.002861213 0.001899089 -0.001054049 -0.001442592 0.003880244 0.001706728 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.291430887569 -688.291431329193 -0.000000441625 -688.291431325674 0.000000003520 -688.291431336846 -0.000000011173 -688.291431336980 -0.000000000133 -688.291431337013 -0.000000000033 -688.291431337 6 6.860741119277e+02 -2.853985540316e+03 8.667796936778e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT6346.400S Thu Sep 29 23:55:13 2022 Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.691424 0.422195 0.326862 0.349011 0.399575 0.403293 -0.782988 0.305630 -0.778197 0.292877 0.412596 0.431855 -0.754123 0.295243 -0.613119 0.334067 -0.675997 0.263092 -0.790717 0.426351 0.301768 -0.634888 0.337653 0.357660 -0.645934 0.340888 0.366773 -0.00000 -19.14223 -19.13766 -19.13731 -19.13307 -19.12846 -19.12058 -19.11734 -19.11732 -19.11030 -1.03766 -1.03082 -1.02672 -1.02349 -1.01673 -1.00679 -1.00452 -0.99908 -0.99273 -0.55782 -0.55624 -0.55298 -0.54910 -0.54478 -0.53196 -0.52921 -0.52730 -0.52468 -0.44999 -0.43668 -0.42004 -0.41719 -0.40661 -0.39199 -0.38831 -0.38273 -0.36146 -0.34030 -0.33540 -0.33419 -0.33173 -0.32280 -0.32154 -0.31715 -0.31540 -0.31110 -0.00633 0.02215 0.02939 0.03411 0.04852 0.08598 0.08751 0.09434 0.09844 0.10203 0.11164 0.12522 0.13263 0.14104 0.14904 0.15052 0.15615 0.16156 0.16859 0.17934 0.18219 0.19428 0.20274 0.20800 0.21260 0.21543 0.22928 0.23285 0.23679 0.23781 0.24777 0.24974 0.25356 0.25854 0.26482 0.27158 0.27244 0.27972 0.28309 0.28538 0.29084 0.29429 0.30234 0.30858 0.31174 0.32743 0.33236 0.41060 0.43022 0.43918 0.44834 0.44969 0.46553 0.48295 0.49830 0.51829 0.52746 0.55107 0.55474 0.55721 0.56064 0.56998 0.58445 0.59207 0.60188 0.60761 0.61396 0.62907 0.64158 0.65180 0.65896 0.67350 0.92015 0.92911 0.94091 0.95067 0.95909 0.98190 0.98933 0.99826 1.00509 1.01158 1.01745 1.02767 1.03759 1.04325 1.05075 1.05169 1.05681 1.06557 1.07020 1.07710 1.08690 1.08899 1.10443 1.11431 1.11961 1.12733 1.16986 1.20791 1.24946 1.25713 1.26819 1.28012 1.28430 1.29531 1.30566 1.31572 1.33165 1.34333 1.34807 1.35586 1.37970 1.39720 1.40437 1.41210 1.43236 1.44855 1.45317 1.47494 1.47943 1.50244 1.50558 1.53485 1.53816 1.56641 1.56966 1.58131 1.60158 1.61770 1.63107 1.63450 1.69955 1.71613 1.72242 1.72938 1.74285 1.75942 1.76440 1.79945 1.81580 1.82178 1.83481 1.84497 2.01587 2.02266 2.03109 2.03657 2.04292 2.17569 2.20961 2.22089 2.23801 2.28183 2.30057 2.31117 2.31621 2.34062 2.37086 2.38789 2.41204 2.43304 2.47809 2.49999 2.51662 2.52033 2.54141 2.62815 2.65115 2.65957 2.67157 2.67971 2.70664 2.73738 2.75705 2.76831 2.77206 2.81910 2.84361 2.89172 3.05378 3.06450 3.07337 3.08154 3.09953 3.11500 3.11966 3.12429 3.13159 3.14277 3.14769 3.15772 3.16578 3.17011 3.19743 3.20261 3.21386 3.22458 3.28049 3.30544 3.30599 3.31424 3.32000 3.33153 3.34003 3.35741 3.36477 3.65913 3.67052 3.68428 3.69267 3.71478 3.75041 3.75740 3.76582 3.77267 3.89322 3.89561 3.90128 3.90637 3.91473 3.92929 3.93467 3.93927 3.94572 4.97190 5.00037 5.00806 5.00833 5.01727 5.02648 5.03782 5.04236 5.06996 5.37148 5.37963 5.38640 5.39944 5.42399 5.42759 5.45997 5.48370 5.50902 5.65414 5.65475 5.65851 5.67219 5.67586 5.68256 5.69162 5.71681 5.74960 49.87031 49.90311 49.90739 49.90743 49.91761 49.93484 49.94443 49.95197 49.96192 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.693019 0.405085 0.340019 0.345677 0.399967 0.387220 -0.764386 0.310611 -0.749017 0.292984 0.396883 0.416400 -0.750923 0.300360 -0.631374 0.341087 -0.675813 0.272926 -0.773129 0.414276 0.305710 -0.640437 0.335535 0.358202 -0.654831 0.343331 0.366655 -0.00000 -1.57526606e-01 6.49610689e-01 3.76651591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4004 1.6511 0.9574 1.9502 -54.7623 -55.3332 -58.0546 -1.7112 -4.7471 -0.1643 1.2878 0.7168 -2.0046 -1.7112 -4.7471 -0.1643 -23.1689 35.6629 6.3272 1.2514 45.4831 17.3017 4.1113 -46.6013 -4.9003 -5.9231 -982.9187 -807.5715 -597.1436 65.9278 -107.0140 -49.6662 5.1982 16.4511 -0.5086 -308.3578 -297.3297 -220.4418 -10.2725 -4.5006 -21.4394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2914313 6.376E-9 1.038E-5 1.3580276,-0.2748976,-1.08313,-0.4679439,3.3010757,1.7714724 C01 [X(H18O9)] -0.7387427 0.2010019 0.0503241 -0.000002050 -0.000000500 -0.000006844 -0.000017631 -0.000001609 -0.000021964 0.000005975 0.000013728 0.000020738 0.000008093 0.000021251 -0.000006604 0.000010571 0.000003871 0.000000688 -0.000006801 0.000003761 -0.000000076 0.000012505 -0.000006310 0.000020204 -0.000011601 0.000004063 -0.000005235 0.000005374 0.000006709 -0.000019537 -0.000000573 -0.000002348 0.000003510 -0.000004851 -0.000003083 0.000002419 0.000006958 0.000002484 0.000011355 -0.000017573 -0.000008466 0.000011152 0.000007655 -0.000001114 -0.000009585 -0.000016739 -0.000015227 -0.000003828 -0.000006123 -0.000005891 -0.000003563 0.000008866 0.000008954 0.000013516 0.000004763 -0.000012545 0.000003172 0.000017240 0.000010586 -0.000011808 -0.000004522 -0.000000110 0.000012383 -0.000001010 -0.000005216 0.000005056 -0.000024745 0.000001582 0.000008564 0.000026003 -0.000000678 -0.000019026 0.000011184 -0.000001134 -0.000008655 0.000004774 -0.000002277 -0.000000353 -0.000010954 -0.000013411 0.000010076 -0.000004786 0.000002929 -0.000005756 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9662,-1.5018,-1.7132;.3315,-1.0632,-2.3162;.4328,-1.9484,-1.0316;.978,-.2639,2.4197;.371,-1.9684,1.2327;-1.2882,.5299,-2.5285;-.2103,1.1996,2.5421;-.2605,1.8168,3.2776;-1.8383,1.427,-1.0831;-2.5893,2.0262,-1.1323;.0974,1.7094,1.7409;-2.0209,.7953,-.3292;-.3351,-2.3724,.6547;-.4591,-3.279,.951;1.4767,-.9999,2.0199;2.0086,-.5832,1.316;-.8424,-.0363,-3.1922;-1.5314,-.3914,-3.7603;2.4203,.213,-.3494;1.9354,-.4299,-.9449;3.3073,.3152,-.7067;-2.1063,-.2004,.9811;-1.6077,.2392,1.6945;-1.6442,-1.0493,.841;.572,2.2389,.239;-.1761,2.099,-.3681;1.2846,1.6449,-.069; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF9 gas EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9662,-1.5018,-1.7132;.3315,-1.0632,-2.3162;.4328,-1.9484,-1.0316;.978,-.2639,2.4197;.371,-1.9684,1.2327;-1.2882,.5299,-2.5285;-.2103,1.1996,2.5421;-.2605,1.8168,3.2776;-1.8383,1.427,-1.0831;-2.5893,2.0261,-1.1323;.0974,1.7094,1.7409;-2.0209,.7953,-.3291;-.3351,-2.3724,.6547;-.4591,-3.279,.951;1.4767,-.9999,2.0199;2.0086,-.5832,1.316;-.8424,-.0363,-3.1922;-1.5314,-.3914,-3.7603;2.4203,.213,-.3494;1.9354,-.4299,-.9449;3.3073,.3152,-.7067;-2.1063,-.2004,.9811;-1.6077,.2392,1.6945;-1.6442,-1.0493,.841;.572,2.2389,.239;-.1761,2.099,-.3681;1.2846,1.6449,-.069; Optimization 9Agua-solo CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF9/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 7 9 9 9 11 12 13 13 15 16 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 10 12 26 25 22 14 24 16 19 18 20 21 27 23 24 26 27 0.9792 0.9739 1.6366 1.7889 1.9008 1.8891 0.9748 0.998 1.6674 1.7878 0.9798 0.9615 0.9983 1.8957 0.962 1.0004 1.9302 1.6617 1.6479 0.9619 1.8705 0.9757 1.8912 0.9609 1.0016 0.9617 1.8489 0.9751 0.9766 0.9736 0.9775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 3 1 7 4 4 4 8 8 11 6 6 6 10 10 12 3 3 3 5 5 14 4 4 5 15 2 2 6 16 16 16 20 20 21 12 12 23 7 13 11 11 26 9 1 1 1 3 4 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 23 24 25 25 25 26 3 20 20 13 15 8 11 23 11 23 23 10 12 26 12 26 26 5 14 24 14 24 24 5 16 16 19 6 18 18 20 21 27 21 27 27 23 24 24 22 22 26 27 27 25 106.3454 112.3052 107.2225 160.8065 158.9565 125.4322 98.6136 92.4202 107.5907 128.9612 97.2965 120.7525 110.4054 102.0757 106.8152 118.3191 95.6181 97.9139 122.3846 102.3202 107.1167 98.6945 123.081 107.0315 104.6085 105.5995 159.0245 107.372 123.2186 106.7273 98.51 124.9377 93.3717 107.0856 106.8523 122.7197 106.4231 112.7436 104.7711 158.8291 163.7898 107.3573 107.4229 106.0453 160.5184 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 13 9 7 9 1 19 1 13 9 7 9 1 19 2 5 6 11 12 20 27 2 5 6 11 12 20 27 17 15 17 25 22 19 25 17 15 17 25 22 19 25 7 1 3 3 1 5 4 7 1 3 3 1 5 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.1496 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.6649 168.7265 167.5581 176.1328 171.2178 165.9361 177.116 169.9034 184.6519 178.4583 172.9736 183.7576 185.1622 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 3 20 20 2 20 2 2 2 3 3 3 1 1 1 15 15 15 7 7 4 4 8 8 23 23 10 10 12 12 26 26 6 6 10 10 26 26 3 3 14 14 24 24 4 8 11 6 10 12 3 5 14 4 5 15 15 15 16 16 20 20 21 21 12 24 12 23 11 27 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 9 9 9 13 13 13 15 15 16 16 16 19 19 19 19 19 19 22 22 22 22 25 25 17 17 17 17 3 3 19 19 19 19 19 19 13 13 13 7 7 7 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 15 15 23 23 23 26 26 26 24 24 24 16 16 19 19 19 25 25 25 25 25 25 23 23 24 24 26 26 6 18 6 18 13 13 16 21 27 16 21 27 5 14 24 8 11 23 5 16 26 27 26 27 26 27 2 18 2 18 2 18 23 24 23 24 23 24 4 16 4 16 4 16 22 22 22 25 25 25 22 22 22 19 19 20 21 27 11 26 11 26 11 26 7 7 13 13 9 9 56.1956 -67.201 -57.5555 179.0479 -112.0741 8.2577 127.9186 -101.6821 33.5401 13.2764 143.6757 -81.1021 -23.8686 -139.9751 76.8845 -166.1315 -47.2555 50.5014 -52.3018 59.4436 109.111 -2.3167 -118.6203 129.952 16.5866 -94.8411 -171.7499 -39.2752 -45.0078 87.4669 53.9507 -173.5746 129.2953 16.6869 -94.5628 152.8288 26.0936 -86.5148 113.5395 4.4691 -118.095 132.8347 10.9354 -98.135 -71.5061 147.1948 27.5 -115.922 108.9019 -3.6307 -72.8849 27.2502 144.3125 -76.493 36.2767 -45.7077 -163.5417 61.8976 0.9054 -109.9259 99.3568 -11.4744 -133.8202 115.3485 -43.2243 76.4154 76.6855 -38.6283 -17.6299 96.9723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00040 0.00042 0.00047 0.00063 0.00071 0.00105 0.00247 0.00253 0.00288 0.00332 0.00370 0.00386 0.00467 0.00516 0.00596 0.00628 0.00636 0.00704 0.00791 0.00836 0.00871 0.00929 0.00975 0.01006 0.01038 0.01104 0.01226 0.01287 0.01334 0.01363 0.01451 0.01539 0.01589 0.01608 0.01660 0.01701 0.01777 0.01895 0.02014 0.02127 0.02443 0.02482 0.02534 0.02546 0.02689 0.02751 0.02927 0.03085 0.03539 0.04057 0.04376 0.05334 0.05408 0.05771 0.05838 0.06620 0.32700 0.35042 0.37059 0.39622 0.39886 0.43672 0.43872 0.44870 0.46100 0.46483 0.47694 0.48303 0.48563 0.53987 0.54046 0.54096 0.54185 0.54356 Angle between quadratic step and forces= 60.02 degrees. 1 2 3 0.00106092 0.00000165 0.00000000 0.00000281 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 1.85038 1.84048 3.09280 3.38054 3.59198 3.56992 1.84218 1.88589 3.15098 3.37849 1.85152 1.81689 1.88648 3.58236 1.81798 1.89044 3.64750 3.14022 3.11415 1.81765 3.53473 1.84389 3.57391 1.81590 1.89267 1.81738 3.49400 1.84260 1.84551 1.83979 1.84714 1.85608 1.96010 1.87139 2.80660 2.77431 2.18921 1.72113 1.61304 1.87781 2.25080 1.69814 2.10753 1.92694 1.78156 1.86428 2.06506 1.66885 1.70892 2.13601 1.78583 1.86954 1.72254 2.14817 1.86805 1.82576 1.84306 2.77550 1.87400 2.15057 1.86274 1.71932 2.18057 1.62964 1.86900 1.86492 2.14186 1.85743 1.96775 1.82860 2.77209 2.85867 1.87374 1.87488 1.85084 2.80157 2.96967 3.01357 2.94483 2.92444 3.07410 2.98832 2.89613 3.09126 2.96537 3.22278 3.11468 3.01896 3.20717 3.23169 0.98080 -1.17288 -1.00453 3.12497 -1.95606 0.14412 2.23260 -1.77469 0.58538 0.23172 2.50761 -1.41550 -0.41659 -2.44303 1.34189 -2.89954 -0.82476 0.88141 -0.91284 1.03749 1.90435 -0.04043 -2.07031 2.26809 0.28949 -1.65529 -2.99760 -0.68548 -0.78553 1.52659 0.94162 -3.02945 2.25663 0.29124 -1.65043 2.66737 0.45542 -1.50997 1.98164 0.07800 -2.06115 2.31840 0.19086 -1.71278 -1.24802 2.56903 0.47997 -2.02322 1.90070 -0.06337 -1.27208 0.47561 2.51873 -1.33505 0.63315 -0.79775 -2.85434 1.08032 0.01580 -1.91857 1.73410 -0.20027 -2.33560 2.01321 -0.75441 1.33370 1.33841 -0.67419 -0.30770 1.69249 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -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 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 0.00001 -0.00084 -0.00089 -0.00038 0.00001 0.00004 -0.00048 -0.00030 0.00002 -0.00001 -0.00001 -0.00085 0.00000 0.00005 -0.00078 -0.00001 -0.00022 -0.00002 -0.00010 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00046 0.00005 0.00000 0.00003 -0.00003 0.00004 0.00080 -0.00026 0.00154 -0.00043 0.00226 -0.00011 -0.00045 0.00008 -0.00143 -0.00066 0.00015 -0.00031 0.00091 0.00000 -0.00028 -0.00071 -0.00056 -0.00078 -0.00099 0.00014 -0.00001 0.00191 0.00088 -0.00001 0.00033 0.00047 -0.00018 -0.00208 -0.00000 -0.00067 -0.00035 -0.00002 0.00006 -0.00074 0.00126 -0.00024 0.00014 -0.00011 0.00193 -0.00079 0.00007 0.00044 0.00005 0.00093 0.00024 -0.00049 -0.00053 -0.00035 -0.00015 -0.00025 -0.00049 0.00037 0.00010 0.00010 -0.00020 0.00009 -0.00005 0.00037 0.00045 0.00242 0.00032 0.00230 -0.00155 -0.00073 -0.00002 -0.00089 0.00028 -0.00027 -0.00115 0.00003 0.00130 0.00192 0.00097 -0.00365 -0.00237 -0.00312 0.00184 0.00255 -0.00049 -0.00069 0.00229 0.00208 0.00002 -0.00018 -0.00091 -0.00392 -0.00104 -0.00405 -0.00163 -0.00464 -0.00046 -0.00026 -0.00055 -0.00034 -0.00114 -0.00094 -0.00062 -0.00099 -0.00199 -0.00235 0.00044 0.00007 -0.00192 -0.00356 -0.00213 -0.00095 -0.00182 -0.00129 -0.00097 -0.00175 -0.00061 0.00064 0.00175 -0.00098 -0.00029 -0.00181 0.00109 0.00099 0.00032 0.00022 0.00076 0.00066 0.00234 0.00233 0.00229 0.00258 0.00137 0.00193 0.00008 0.00003 0.00001 -0.00084 -0.00089 -0.00038 0.00000 0.00004 -0.00048 -0.00030 0.00002 -0.00001 -0.00001 -0.00085 0.00000 0.00005 -0.00078 -0.00001 -0.00022 -0.00002 -0.00010 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00046 0.00005 0.00000 0.00003 -0.00003 0.00004 0.00080 -0.00026 0.00154 -0.00043 0.00226 -0.00011 -0.00045 0.00007 -0.00143 -0.00067 0.00015 -0.00031 0.00091 0.00000 -0.00028 -0.00071 -0.00056 -0.00078 -0.00099 0.00014 -0.00001 0.00191 0.00088 -0.00001 0.00033 0.00047 -0.00018 -0.00208 -0.00001 -0.00067 -0.00035 -0.00002 0.00006 -0.00074 0.00126 -0.00024 0.00014 -0.00011 0.00193 -0.00079 0.00007 0.00044 0.00005 0.00093 0.00024 -0.00049 -0.00053 -0.00035 -0.00015 -0.00025 -0.00049 0.00037 0.00010 0.00010 -0.00020 0.00009 -0.00005 0.00037 0.00045 0.00242 0.00033 0.00230 -0.00155 -0.00073 -0.00002 -0.00089 0.00028 -0.00027 -0.00115 0.00003 0.00130 0.00192 0.00097 -0.00365 -0.00237 -0.00313 0.00183 0.00255 -0.00049 -0.00069 0.00229 0.00208 0.00002 -0.00018 -0.00091 -0.00392 -0.00104 -0.00405 -0.00163 -0.00464 -0.00046 -0.00026 -0.00055 -0.00034 -0.00114 -0.00094 -0.00062 -0.00099 -0.00199 -0.00235 0.00044 0.00007 -0.00192 -0.00356 -0.00213 -0.00095 -0.00182 -0.00129 -0.00097 -0.00175 -0.00061 0.00065 0.00175 -0.00098 -0.00029 -0.00181 0.00109 0.00099 0.00032 0.00022 0.00076 0.00066 0.00234 0.00233 0.00229 0.00258 0.00137 0.00193 1.85046 1.84051 3.09281 3.37970 3.59109 3.56955 1.84219 1.88593 3.15050 3.37819 1.85154 1.81688 1.88647 3.58151 1.81798 1.89049 3.64671 3.14022 3.11394 1.81763 3.53463 1.84390 3.57392 1.81591 1.89267 1.81737 3.49446 1.84265 1.84551 1.83982 1.84711 1.85612 1.96089 1.87113 2.80814 2.77389 2.19146 1.72102 1.61259 1.87789 2.24937 1.69748 2.10768 1.92663 1.78247 1.86428 2.06478 1.66814 1.70836 2.13523 1.78483 1.86968 1.72254 2.15008 1.86894 1.82575 1.84338 2.77597 1.87381 2.14849 1.86274 1.71865 2.18022 1.62962 1.86906 1.86419 2.14312 1.85719 1.96788 1.82849 2.77402 2.85788 1.87381 1.87532 1.85089 2.80251 2.96991 3.01308 2.94430 2.92409 3.07395 2.98806 2.89564 3.09163 2.96547 3.22289 3.11449 3.01905 3.20712 3.23206 0.98125 -1.17046 -1.00421 3.12727 -1.95761 0.14339 2.23258 -1.77558 0.58567 0.23144 2.50647 -1.41547 -0.41528 -2.44111 1.34286 -2.90319 -0.82714 0.87829 -0.91100 1.04004 1.90385 -0.04113 -2.06803 2.27017 0.28951 -1.65547 -2.99851 -0.68940 -0.78658 1.52254 0.93999 -3.03409 2.25617 0.29098 -1.65098 2.66702 0.45428 -1.51090 1.98101 0.07701 -2.06313 2.31605 0.19130 -1.71270 -1.24994 2.56547 0.47783 -2.02417 1.89888 -0.06466 -1.27305 0.47385 2.51812 -1.33441 0.63490 -0.79873 -2.85463 1.07851 0.01689 -1.91758 1.73443 -0.20004 -2.33485 2.01387 -0.75207 1.33603 1.34070 -0.67161 -0.30633 1.69441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.006564 0.001061 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.262711e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 612.8660604874 27 27 27 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) -0.0257571136 0.000000 0.979180 0.000000 0.973939 1.563369 0.000000 4.314362 4.846216 3.878975 0.000000 3.041463 3.662759 2.265243 2.163982 0.000000 3.142470 2.281841 3.368219 5.500010 4.810498 0.000000 5.175905 5.386800 4.805766 1.889123 3.476877 5.226981 0.000000 6.117734 6.319502 5.764303 2.568882 4.348357 6.035126 0.961456 0.000000 4.103665 3.525583 4.068653 4.802074 4.666066 1.787821 3.980497 4.653726 0.000000 5.042409 4.413304 4.994085 5.530532 5.505728 2.425022 4.454727 4.991467 0.962033 0.000000 4.795626 4.919615 4.602095 2.265006 3.722838 4.640945 0.998283 1.581487 3.435311 3.946372 0.000000 4.014418 3.596766 3.747344 4.203768 3.974761 2.333284 3.418507 4.141422 1.000378 1.575778 3.099649 0.000000 2.838710 3.314291 1.900794 3.047206 0.997971 4.411791 4.041920 4.943146 4.440054 5.255615 4.245944 3.720748 0.000000 3.505416 4.026103 2.548853 3.648768 1.576754 5.225117 4.759374 5.605362 5.309015 6.084610 5.081157 4.547316 0.961857 0.000000 3.801183 4.485277 3.361732 0.974840 1.667426 5.538342 2.820752 3.540301 5.148575 5.968796 3.053059 4.579814 2.651494 3.175587 0.000000 3.332644 4.029365 3.139746 1.543437 2.146489 5.185322 3.099209 3.841434 4.959285 5.826094 3.014860 4.565478 3.021839 3.672896 0.975744 0.000000 2.757980 1.788904 3.154516 5.904208 4.978513 0.979782 5.900019 6.755129 2.753434 3.398332 5.316633 3.205900 4.529164 5.275272 5.785660 5.362031 0.000000 3.414876 2.450929 3.705152 6.671229 5.570977 1.557347 6.633022 7.484868 3.250837 3.724241 6.109750 3.663414 4.984672 5.628859 6.544446 6.191634 0.960934 0.000000 2.629638 3.140065 3.014478 3.158342 3.385394 4.312972 4.031608 4.786806 4.488564 5.384830 3.464722 4.479242 3.909526 4.709116 2.823999 1.891230 4.334650 5.254990 0.000000 1.636639 2.203148 2.138001 3.502097 3.091318 3.717594 4.406662 5.263012 4.208036 5.151721 3.894692 4.187205 3.389252 4.176763 3.053779 2.267264 3.594662 4.466099 1.001560 0.000000 3.129732 3.653155 3.673137 3.941443 4.194968 4.948069 4.869299 5.555018 5.277710 6.154518 4.270588 5.363075 4.726883 5.463683 3.537636 2.566103 4.849880 5.765058 0.961717 1.579244 0.000000 4.288759 4.190463 3.681541 3.403885 3.053817 3.676942 2.826975 3.570750 2.642222 3.107687 3.013473 1.647938 2.821479 3.491640 3.815275 4.146172 4.363654 4.779961 4.736119 4.483014 5.693961 0.000000 4.611787 4.641400 4.047347 2.732202 3.000313 4.244954 1.895702 2.609637 3.029645 3.485315 2.251877 2.138936 3.085591 3.774890 3.339919 3.727864 4.953943 5.491608 4.516891 4.468489 5.470655 0.975064 0.000000 3.680082 3.724475 2.937528 3.159942 2.249240 3.738165 3.163497 4.008315 3.141930 3.774345 3.384316 2.216720 1.870499 2.527445 3.336543 3.712898 4.235102 4.649440 4.419292 4.048016 5.364151 0.976603 1.545985 0.000000 4.237831 4.182173 4.378035 3.344256 4.327690 3.746946 2.645115 3.178762 2.866460 3.452500 1.661733 3.021584 4.717962 5.658362 3.805270 3.344784 4.353183 5.228423 2.804679 3.222214 3.475084 3.697901 3.296706 4.010762 0.000000 4.009994 3.748640 4.146400 3.832370 4.405171 2.892354 3.046261 3.657618 1.930172 2.532355 2.162059 2.259287 4.589592 5.544628 4.247117 3.847485 3.602636 4.421006 3.209123 3.344609 3.928153 3.291431 3.124498 3.678185 0.973577 0.000000 3.564616 3.645812 3.816269 3.151356 3.947768 3.729778 3.041561 3.690097 3.290611 4.035234 2.165521 3.422842 4.391525 5.322174 3.375747 2.721519 4.135814 5.069639 1.848946 2.344235 2.503158 4.000774 3.667579 4.082232 0.977463 1.558636 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4059,-2.0462,.0142;-2.1565,-1.4174,.0141;-.9107,-1.8818,.8366;2.5814,-.3984,.0295;1.2428,-1.4339,1.3781;-2.7919,.7737,-.0319;2.3868,1.4721,-.1499;3.0882,2.0852,-.3878;-1.5467,2.055,.0297;-1.7965,2.98,.1161;1.7141,1.4824,-.8874;-.8859,1.8646,.7563;.4818,-1.3569,2.0191;.7158,-1.869,2.799;2.3269,-1.3355,.115;1.8094,-1.5245,-.6903;-3.3117,-.0551,-.085;-4.0574,.0473,.5124;.3423,-1.5392,-1.8837;-.3768,-1.7854,-1.2314;.2524,-2.1279,-2.6388;.3298,1.4511,1.7891;1.1623,1.5641,1.2943;.312,.5058,2.0339;.417,1.2645,-1.903;-.3793,1.5537,-1.4234;.3135,.3027,-2.0433; 0.7947016 0.6658751 0.5846188 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= 306 RedAO= T EigKep= 3.01D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.291431337009 -688.291431337 1 6.860741191514e+02 -2.853985562029e+03 8.667797081671e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.97D+01 1.12D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.64D+00 1.59D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.52D-02 1.59D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.84D-05 1.01D-03. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.27D-08 2.97D-05. 53 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.21D-11 8.35D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.02D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 461 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.109 0.167 79.034 -0.359 -0.422 77.052 95.076 0.632 92.993 -0.707 -0.364 92.234 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4078.400S Fri Sep 30 00:03:46 2022 -19.14223 -19.13766 -19.13731 -19.13307 -19.12846 -19.12058 -19.11734 -19.11732 -19.11030 -1.03766 -1.03082 -1.02672 -1.02349 -1.01673 -1.00679 -1.00452 -0.99908 -0.99273 -0.55782 -0.55624 -0.55298 -0.54910 -0.54478 -0.53196 -0.52921 -0.52730 -0.52468 -0.44999 -0.43668 -0.42004 -0.41719 -0.40661 -0.39199 -0.38831 -0.38273 -0.36146 -0.34030 -0.33540 -0.33419 -0.33173 -0.32280 -0.32154 -0.31715 -0.31540 -0.31110 -0.00633 0.02215 0.02939 0.03411 0.04852 0.08598 0.08751 0.09434 0.09844 0.10203 0.11164 0.12522 0.13263 0.14104 0.14904 0.15052 0.15615 0.16156 0.16859 0.17934 0.18219 0.19428 0.20274 0.20800 0.21260 0.21543 0.22928 0.23285 0.23679 0.23781 0.24777 0.24974 0.25356 0.25854 0.26482 0.27158 0.27244 0.27972 0.28309 0.28538 0.29084 0.29429 0.30234 0.30858 0.31174 0.32743 0.33236 0.41060 0.43022 0.43918 0.44834 0.44969 0.46553 0.48295 0.49830 0.51829 0.52746 0.55107 0.55474 0.55721 0.56064 0.56998 0.58445 0.59207 0.60188 0.60761 0.61396 0.62907 0.64158 0.65180 0.65896 0.67350 0.92015 0.92911 0.94091 0.95067 0.95909 0.98190 0.98933 0.99826 1.00509 1.01158 1.01745 1.02767 1.03759 1.04325 1.05075 1.05169 1.05681 1.06557 1.07020 1.07710 1.08690 1.08899 1.10443 1.11431 1.11961 1.12733 1.16986 1.20791 1.24946 1.25713 1.26819 1.28012 1.28430 1.29531 1.30566 1.31572 1.33165 1.34333 1.34807 1.35586 1.37970 1.39720 1.40437 1.41210 1.43236 1.44855 1.45317 1.47494 1.47943 1.50244 1.50558 1.53485 1.53816 1.56641 1.56966 1.58131 1.60158 1.61770 1.63107 1.63450 1.69955 1.71613 1.72242 1.72938 1.74285 1.75942 1.76440 1.79945 1.81580 1.82178 1.83481 1.84497 2.01587 2.02266 2.03109 2.03657 2.04292 2.17569 2.20961 2.22089 2.23801 2.28183 2.30057 2.31117 2.31621 2.34062 2.37086 2.38789 2.41204 2.43304 2.47809 2.49999 2.51662 2.52033 2.54141 2.62815 2.65115 2.65957 2.67157 2.67971 2.70664 2.73738 2.75705 2.76831 2.77206 2.81910 2.84361 2.89172 3.05378 3.06450 3.07337 3.08154 3.09953 3.11500 3.11966 3.12429 3.13159 3.14277 3.14769 3.15772 3.16578 3.17011 3.19743 3.20261 3.21386 3.22458 3.28049 3.30544 3.30599 3.31424 3.32000 3.33153 3.34003 3.35741 3.36477 3.65913 3.67052 3.68428 3.69267 3.71478 3.75041 3.75740 3.76582 3.77267 3.89322 3.89561 3.90128 3.90637 3.91473 3.92929 3.93467 3.93927 3.94572 4.97190 5.00037 5.00806 5.00833 5.01727 5.02648 5.03782 5.04236 5.06996 5.37148 5.37963 5.38640 5.39944 5.42399 5.42759 5.45997 5.48370 5.50902 5.65414 5.65475 5.65851 5.67219 5.67586 5.68256 5.69162 5.71681 5.74960 49.87031 49.90311 49.90739 49.90743 49.91761 49.93484 49.94443 49.95197 49.96192 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.693019 0.405085 0.340019 0.345677 0.399967 0.387220 -0.764386 0.310611 -0.749017 0.292984 0.396883 0.416400 -0.750923 0.300360 -0.631374 0.341087 -0.675813 0.272926 -0.773129 0.414276 0.305710 -0.640437 0.335535 0.358202 -0.654831 0.343331 0.366655 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.052085 -0.056891 -0.039634 -0.050595 0.055389 -0.015667 -0.053142 0.053300 0.055155 -0.00000 -1.57526585e-01 6.49610548e-01 3.76651525e-01 8.31086404e+01 1.67196681e-01 7.90337737e+01 -3.58866976e-01 -4.22450032e-01 7.70516584e+01 -0.0010 -0.0009 -0.0004 0.4801 4.0536 4.5139 47.3277 62.4095 70.9307 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.3271 62.4092 70.9303 74.5639 78.0753 81.4091 88.5860 120.4839 179.8225 183.3740 183.4847 186.8311 194.9036 214.4541 219.8389 227.3047 232.0869 252.9359 294.5886 296.5211 313.9950 325.1839 328.8431 336.7803 345.9128 353.0826 432.0636 470.3150 484.8866 497.5970 517.6960 551.1690 582.1450 608.0126 619.6619 659.2272 700.6113 725.7383 736.3253 764.2458 778.5601 800.6842 830.5570 908.8720 1023.5939 1039.1793 1113.1489 1137.8317 1634.5110 1637.4119 1646.1118 1657.6393 1668.5194 1693.0082 1693.8597 1709.0628 1730.3236 3092.1322 3118.3595 3177.7042 3181.3334 3502.8496 3555.5181 3567.4632 3588.5504 3605.0353 3625.1470 3653.4078 3662.6842 3668.2566 3875.6802 3878.1586 3879.7588 3883.3920 3892.0379 4.9714 5.6338 6.1375 6.7829 6.4624 6.2899 6.8220 7.9840 4.9595 5.2559 5.6742 5.3487 4.9153 4.4260 4.3763 1.2737 5.2855 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9662,-1.5018,-1.7132;.3315,-1.0632,-2.3162;.4328,-1.9484,-1.0316;.978,-.2639,2.4197;.371,-1.9684,1.2327;-1.2882,.5299,-2.5285;-.2103,1.1996,2.5421;-.2605,1.8168,3.2776;-1.8383,1.427,-1.0831;-2.5893,2.0261,-1.1323;.0974,1.7094,1.7409;-2.0209,.7953,-.3291;-.3351,-2.3724,.6547;-.4591,-3.279,.951;1.4767,-.9999,2.0199;2.0086,-.5832,1.316;-.8424,-.0363,-3.1922;-1.5314,-.3914,-3.7603;2.4203,.213,-.3494;1.9354,-.4299,-.9449;3.3073,.3152,-.7067;-2.1063,-.2004,.9811;-1.6077,.2392,1.6945;-1.6442,-1.0493,.841;.572,2.2389,.239;-.1761,2.099,-.3681;1.2846,1.6449,-.069; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 612.8660604874 27 27 27 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) -0.0257571136 0.000000 0.979180 0.000000 0.973939 1.563369 0.000000 4.314362 4.846216 3.878975 0.000000 3.041463 3.662759 2.265243 2.163982 0.000000 3.142470 2.281841 3.368219 5.500010 4.810498 0.000000 5.175905 5.386800 4.805766 1.889123 3.476877 5.226981 0.000000 6.117734 6.319502 5.764303 2.568882 4.348357 6.035126 0.961456 0.000000 4.103665 3.525583 4.068653 4.802074 4.666066 1.787821 3.980497 4.653726 0.000000 5.042409 4.413304 4.994085 5.530532 5.505728 2.425022 4.454727 4.991467 0.962033 0.000000 4.795626 4.919615 4.602095 2.265006 3.722838 4.640945 0.998283 1.581487 3.435311 3.946372 0.000000 4.014418 3.596766 3.747344 4.203768 3.974761 2.333284 3.418507 4.141422 1.000378 1.575778 3.099649 0.000000 2.838710 3.314291 1.900794 3.047206 0.997971 4.411791 4.041920 4.943146 4.440054 5.255615 4.245944 3.720748 0.000000 3.505416 4.026103 2.548853 3.648768 1.576754 5.225117 4.759374 5.605362 5.309015 6.084610 5.081157 4.547316 0.961857 0.000000 3.801183 4.485277 3.361732 0.974840 1.667426 5.538342 2.820752 3.540301 5.148575 5.968796 3.053059 4.579814 2.651494 3.175587 0.000000 3.332644 4.029365 3.139746 1.543437 2.146489 5.185322 3.099209 3.841434 4.959285 5.826094 3.014860 4.565478 3.021839 3.672896 0.975744 0.000000 2.757980 1.788904 3.154516 5.904208 4.978513 0.979782 5.900019 6.755129 2.753434 3.398332 5.316633 3.205900 4.529164 5.275272 5.785660 5.362031 0.000000 3.414876 2.450929 3.705152 6.671229 5.570977 1.557347 6.633022 7.484868 3.250837 3.724241 6.109750 3.663414 4.984672 5.628859 6.544446 6.191634 0.960934 0.000000 2.629638 3.140065 3.014478 3.158342 3.385394 4.312972 4.031608 4.786806 4.488564 5.384830 3.464722 4.479242 3.909526 4.709116 2.823999 1.891230 4.334650 5.254990 0.000000 1.636639 2.203148 2.138001 3.502097 3.091318 3.717594 4.406662 5.263012 4.208036 5.151721 3.894692 4.187205 3.389252 4.176763 3.053779 2.267264 3.594662 4.466099 1.001560 0.000000 3.129732 3.653155 3.673137 3.941443 4.194968 4.948069 4.869299 5.555018 5.277710 6.154518 4.270588 5.363075 4.726883 5.463683 3.537636 2.566103 4.849880 5.765058 0.961717 1.579244 0.000000 4.288759 4.190463 3.681541 3.403885 3.053817 3.676942 2.826975 3.570750 2.642222 3.107687 3.013473 1.647938 2.821479 3.491640 3.815275 4.146172 4.363654 4.779961 4.736119 4.483014 5.693961 0.000000 4.611787 4.641400 4.047347 2.732202 3.000313 4.244954 1.895702 2.609637 3.029645 3.485315 2.251877 2.138936 3.085591 3.774890 3.339919 3.727864 4.953943 5.491608 4.516891 4.468489 5.470655 0.975064 0.000000 3.680082 3.724475 2.937528 3.159942 2.249240 3.738165 3.163497 4.008315 3.141930 3.774345 3.384316 2.216720 1.870499 2.527445 3.336543 3.712898 4.235102 4.649440 4.419292 4.048016 5.364151 0.976603 1.545985 0.000000 4.237831 4.182173 4.378035 3.344256 4.327690 3.746946 2.645115 3.178762 2.866460 3.452500 1.661733 3.021584 4.717962 5.658362 3.805270 3.344784 4.353183 5.228423 2.804679 3.222214 3.475084 3.697901 3.296706 4.010762 0.000000 4.009994 3.748640 4.146400 3.832370 4.405171 2.892354 3.046261 3.657618 1.930172 2.532355 2.162059 2.259287 4.589592 5.544628 4.247117 3.847485 3.602636 4.421006 3.209123 3.344609 3.928153 3.291431 3.124498 3.678185 0.973577 0.000000 3.564616 3.645812 3.816269 3.151356 3.947768 3.729778 3.041561 3.690097 3.290611 4.035234 2.165521 3.422842 4.391525 5.322174 3.375747 2.721519 4.135814 5.069639 1.848946 2.344235 2.503158 4.000774 3.667579 4.082232 0.977463 1.558636 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4059,-2.0462,.0142;-2.1565,-1.4174,.0141;-.9107,-1.8818,.8366;2.5814,-.3984,.0295;1.2428,-1.4339,1.3781;-2.7919,.7737,-.0319;2.3868,1.4721,-.1499;3.0882,2.0852,-.3878;-1.5467,2.055,.0297;-1.7965,2.98,.1161;1.7141,1.4824,-.8874;-.8859,1.8646,.7563;.4818,-1.3569,2.0191;.7158,-1.869,2.799;2.3269,-1.3355,.115;1.8094,-1.5245,-.6903;-3.3117,-.0551,-.085;-4.0574,.0473,.5124;.3423,-1.5392,-1.8837;-.3768,-1.7854,-1.2314;.2524,-2.1279,-2.6388;.3298,1.4511,1.7891;1.1623,1.5641,1.2943;.312,.5058,2.0339;.417,1.2645,-1.903;-.3793,1.5537,-1.4234;.3135,.3027,-2.0433; 0.7947016 0.6658751 0.5846188 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= 306 RedAO= T EigKep= 3.01D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.291431337012 -688.291431337 1 6.860741084904e+02 -2.853985559289e+03 8.667797160876e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT51.400S Fri Sep 30 00:03:53 2022 -19.14223 -19.13766 -19.13731 -19.13307 -19.12846 -19.12058 -19.11734 -19.11732 -19.11030 -1.03766 -1.03082 -1.02672 -1.02349 -1.01673 -1.00679 -1.00452 -0.99908 -0.99273 -0.55782 -0.55624 -0.55298 -0.54910 -0.54478 -0.53196 -0.52921 -0.52730 -0.52468 -0.44999 -0.43668 -0.42004 -0.41719 -0.40661 -0.39199 -0.38831 -0.38273 -0.36146 -0.34030 -0.33540 -0.33419 -0.33173 -0.32280 -0.32154 -0.31715 -0.31540 -0.31110 -0.00633 0.02215 0.02939 0.03411 0.04852 0.08598 0.08751 0.09434 0.09844 0.10203 0.11164 0.12522 0.13263 0.14104 0.14904 0.15052 0.15615 0.16156 0.16859 0.17934 0.18219 0.19428 0.20274 0.20800 0.21260 0.21543 0.22928 0.23285 0.23679 0.23781 0.24777 0.24974 0.25356 0.25854 0.26482 0.27158 0.27244 0.27972 0.28309 0.28538 0.29084 0.29429 0.30234 0.30858 0.31174 0.32743 0.33236 0.41060 0.43022 0.43918 0.44834 0.44969 0.46553 0.48295 0.49830 0.51829 0.52746 0.55107 0.55474 0.55721 0.56064 0.56998 0.58445 0.59207 0.60188 0.60761 0.61396 0.62907 0.64158 0.65180 0.65896 0.67350 0.92015 0.92911 0.94091 0.95067 0.95909 0.98190 0.98933 0.99826 1.00509 1.01158 1.01745 1.02767 1.03759 1.04325 1.05075 1.05169 1.05681 1.06557 1.07020 1.07710 1.08690 1.08899 1.10443 1.11431 1.11961 1.12733 1.16986 1.20791 1.24946 1.25713 1.26819 1.28012 1.28430 1.29531 1.30566 1.31572 1.33165 1.34333 1.34807 1.35586 1.37970 1.39720 1.40437 1.41210 1.43236 1.44855 1.45318 1.47494 1.47943 1.50244 1.50558 1.53485 1.53816 1.56641 1.56966 1.58131 1.60158 1.61770 1.63107 1.63450 1.69955 1.71613 1.72242 1.72938 1.74285 1.75942 1.76440 1.79945 1.81580 1.82178 1.83481 1.84497 2.01587 2.02266 2.03109 2.03657 2.04292 2.17569 2.20961 2.22089 2.23801 2.28183 2.30057 2.31117 2.31621 2.34062 2.37086 2.38789 2.41204 2.43304 2.47809 2.49999 2.51662 2.52033 2.54141 2.62815 2.65115 2.65957 2.67157 2.67971 2.70664 2.73738 2.75705 2.76831 2.77206 2.81910 2.84361 2.89172 3.05378 3.06450 3.07337 3.08154 3.09953 3.11500 3.11966 3.12429 3.13159 3.14277 3.14769 3.15772 3.16578 3.17011 3.19743 3.20261 3.21386 3.22458 3.28049 3.30544 3.30599 3.31424 3.32000 3.33153 3.34003 3.35741 3.36477 3.65913 3.67052 3.68428 3.69267 3.71478 3.75041 3.75740 3.76582 3.77267 3.89322 3.89561 3.90128 3.90637 3.91473 3.92929 3.93467 3.93927 3.94572 4.97190 5.00037 5.00806 5.00833 5.01727 5.02648 5.03782 5.04236 5.06996 5.37148 5.37963 5.38640 5.39944 5.42399 5.42759 5.45997 5.48370 5.50902 5.65414 5.65475 5.65851 5.67219 5.67586 5.68256 5.69162 5.71681 5.74960 49.87031 49.90311 49.90739 49.90743 49.91761 49.93484 49.94443 49.95197 49.96192 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.693019 0.405085 0.340019 0.345677 0.399967 0.387220 -0.764386 0.310611 -0.749018 0.292984 0.396883 0.416400 -0.750923 0.300360 -0.631374 0.341087 -0.675813 0.272926 -0.773129 0.414276 0.305710 -0.640437 0.335535 0.358202 -0.654831 0.343331 0.366654 -0.00000 -0.4004 1.6511 0.9574 1.9502 -54.7623 -55.3332 -58.0546 -1.7112 -4.7471 -0.1643 1.2878 0.7168 -2.0046 -1.7112 -4.7471 -0.1643 -23.1689 35.6629 6.3272 1.2514 45.4831 17.3017 4.1113 -46.6013 -4.9003 -5.9231 -982.9187 -807.5716 -597.1436 65.9278 -107.0140 -49.6662 5.1982 16.4511 -0.5086 -308.3578 -297.3297 -220.4418 -10.2725 -4.5006 -21.4394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2914313 RMSD=3.244e-09 Dipole=-0.7387428,0.2010021,0.0503239 Quadrupole=1.3580284,-0.2748974,-1.083131,-0.4679432,3.3010746,1.7714734 PG=C01 [X(H18O9)] 0 0.966216671 -1.501824418 -1.7132254781 0 0.3315446268 -1.0632141824 -2.3162236537 0 0.4328418145 -1.9484311144 -1.0316019803 0 0.9780202094 -0.2638587944 2.4196934296 0 0.37099137 -1.9683818652 1.2327083357 0 -1.2882226043 0.5299302375 -2.5284530794 0 -0.2102703336 1.1996156401 2.5421354101 0 -0.2604710797 1.8168316634 3.2776089645 0 -1.8382771929 1.4269652403 -1.0830905775 0 -2.589317312 2.0261502947 -1.1323123997 0 0.0973693001 1.7094444802 1.7408854557 0 -2.0209220461 0.7953238501 -0.3291502483 0 -0.3351394907 -2.372357245 0.6546685271 0 -0.4591152039 -3.2789963036 0.9509876844 0 1.4767360981 -0.9999194216 2.0199309417 0 2.0085782635 -0.5831776576 1.3159798094 0 -0.8424132772 -0.0362864339 -3.1922491773 0 -1.5313557618 -0.3913839659 -3.7602800317 0 2.4202608543 0.213002224 -0.3493624999 0 1.9353804066 -0.4299080897 -0.944912733 0 3.3072606957 0.3152136656 -0.7066921749 0 -2.1062894982 -0.2004484146 0.9811359074 0 -1.607688562 0.2392151544 1.6944677569 0 -1.6441897248 -1.0493156881 0.8409896969 0 0.5720283937 2.2388684465 0.2389647913 0 -0.1761149251 2.0989895135 -0.3681336252 0 1.2845943634 1.6448813336 -0.0690345737 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9662,-1.5018,-1.7132;.3315,-1.0632,-2.3162;.4328,-1.9484,-1.0316;.978,-.2639,2.4197;.371,-1.9684,1.2327;-1.2882,.5299,-2.5285;-.2103,1.1996,2.5421;-.2605,1.8168,3.2776;-1.8383,1.427,-1.0831;-2.5893,2.0261,-1.1323;.0974,1.7094,1.7409;-2.0209,.7953,-.3291;-.3351,-2.3724,.6547;-.4591,-3.279,.951;1.4767,-.9999,2.0199;2.0086,-.5832,1.316;-.8424,-.0363,-3.1922;-1.5314,-.3914,-3.7603;2.4203,.213,-.3494;1.9354,-.4299,-.9449;3.3073,.3152,-.7067;-2.1063,-.2004,.9811;-1.6077,.2392,1.6945;-1.6442,-1.0493,.841;.572,2.2389,.239;-.1761,2.099,-.3681;1.2846,1.6449,-.069; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 612.8660604874 27 27 27 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) -0.0257571136 0.000000 0.979180 0.000000 0.973939 1.563369 0.000000 4.314362 4.846216 3.878975 0.000000 3.041463 3.662759 2.265243 2.163982 0.000000 3.142470 2.281841 3.368219 5.500010 4.810498 0.000000 5.175905 5.386800 4.805766 1.889123 3.476877 5.226981 0.000000 6.117734 6.319502 5.764303 2.568882 4.348357 6.035126 0.961456 0.000000 4.103665 3.525583 4.068653 4.802074 4.666066 1.787821 3.980497 4.653726 0.000000 5.042409 4.413304 4.994085 5.530532 5.505728 2.425022 4.454727 4.991467 0.962033 0.000000 4.795626 4.919615 4.602095 2.265006 3.722838 4.640945 0.998283 1.581487 3.435311 3.946372 0.000000 4.014418 3.596766 3.747344 4.203768 3.974761 2.333284 3.418507 4.141422 1.000378 1.575778 3.099649 0.000000 2.838710 3.314291 1.900794 3.047206 0.997971 4.411791 4.041920 4.943146 4.440054 5.255615 4.245944 3.720748 0.000000 3.505416 4.026103 2.548853 3.648768 1.576754 5.225117 4.759374 5.605362 5.309015 6.084610 5.081157 4.547316 0.961857 0.000000 3.801183 4.485277 3.361732 0.974840 1.667426 5.538342 2.820752 3.540301 5.148575 5.968796 3.053059 4.579814 2.651494 3.175587 0.000000 3.332644 4.029365 3.139746 1.543437 2.146489 5.185322 3.099209 3.841434 4.959285 5.826094 3.014860 4.565478 3.021839 3.672896 0.975744 0.000000 2.757980 1.788904 3.154516 5.904208 4.978513 0.979782 5.900019 6.755129 2.753434 3.398332 5.316633 3.205900 4.529164 5.275272 5.785660 5.362031 0.000000 3.414876 2.450929 3.705152 6.671229 5.570977 1.557347 6.633022 7.484868 3.250837 3.724241 6.109750 3.663414 4.984672 5.628859 6.544446 6.191634 0.960934 0.000000 2.629638 3.140065 3.014478 3.158342 3.385394 4.312972 4.031608 4.786806 4.488564 5.384830 3.464722 4.479242 3.909526 4.709116 2.823999 1.891230 4.334650 5.254990 0.000000 1.636639 2.203148 2.138001 3.502097 3.091318 3.717594 4.406662 5.263012 4.208036 5.151721 3.894692 4.187205 3.389252 4.176763 3.053779 2.267264 3.594662 4.466099 1.001560 0.000000 3.129732 3.653155 3.673137 3.941443 4.194968 4.948069 4.869299 5.555018 5.277710 6.154518 4.270588 5.363075 4.726883 5.463683 3.537636 2.566103 4.849880 5.765058 0.961717 1.579244 0.000000 4.288759 4.190463 3.681541 3.403885 3.053817 3.676942 2.826975 3.570750 2.642222 3.107687 3.013473 1.647938 2.821479 3.491640 3.815275 4.146172 4.363654 4.779961 4.736119 4.483014 5.693961 0.000000 4.611787 4.641400 4.047347 2.732202 3.000313 4.244954 1.895702 2.609637 3.029645 3.485315 2.251877 2.138936 3.085591 3.774890 3.339919 3.727864 4.953943 5.491608 4.516891 4.468489 5.470655 0.975064 0.000000 3.680082 3.724475 2.937528 3.159942 2.249240 3.738165 3.163497 4.008315 3.141930 3.774345 3.384316 2.216720 1.870499 2.527445 3.336543 3.712898 4.235102 4.649440 4.419292 4.048016 5.364151 0.976603 1.545985 0.000000 4.237831 4.182173 4.378035 3.344256 4.327690 3.746946 2.645115 3.178762 2.866460 3.452500 1.661733 3.021584 4.717962 5.658362 3.805270 3.344784 4.353183 5.228423 2.804679 3.222214 3.475084 3.697901 3.296706 4.010762 0.000000 4.009994 3.748640 4.146400 3.832370 4.405171 2.892354 3.046261 3.657618 1.930172 2.532355 2.162059 2.259287 4.589592 5.544628 4.247117 3.847485 3.602636 4.421006 3.209123 3.344609 3.928153 3.291431 3.124498 3.678185 0.973577 0.000000 3.564616 3.645812 3.816269 3.151356 3.947768 3.729778 3.041561 3.690097 3.290611 4.035234 2.165521 3.422842 4.391525 5.322174 3.375747 2.721519 4.135814 5.069639 1.848946 2.344235 2.503158 4.000774 3.667579 4.082232 0.977463 1.558636 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4059,-2.0462,.0142;-2.1565,-1.4174,.0141;-.9107,-1.8818,.8366;2.5814,-.3984,.0295;1.2428,-1.4339,1.3781;-2.7919,.7737,-.0319;2.3868,1.4721,-.1499;3.0882,2.0852,-.3878;-1.5467,2.055,.0297;-1.7965,2.98,.1161;1.7141,1.4824,-.8874;-.8859,1.8646,.7563;.4818,-1.3569,2.0191;.7158,-1.869,2.799;2.3269,-1.3355,.115;1.8094,-1.5245,-.6903;-3.3117,-.0551,-.085;-4.0574,.0473,.5124;.3423,-1.5392,-1.8837;-.3768,-1.7854,-1.2314;.2524,-2.1279,-2.6388;.3298,1.4511,1.7891;1.1623,1.5641,1.2943;.312,.5058,2.0339;.417,1.2645,-1.903;-.3793,1.5537,-1.4234;.3135,.3027,-2.0433; 0.7947016 0.6658751 0.5846188 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= 306 RedAO= T EigKep= 3.01D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.291431337012 -688.291431337 1 6.860741084904e+02 -2.853985559289e+03 8.667797160876e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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 7.5124 165.04 0.0409 0.000 45 46 0.68993 45 48 0.11235 -688.015355641 2 Singlet-A 7.5923 163.30 0.0377 0.000 43 46 -0.21926 44 46 0.65310 3 Singlet-A 7.6454 162.17 0.0344 0.000 42 46 -0.15045 43 46 0.63627 44 46 0.19564 4 Singlet-A 7.7119 160.77 0.0723 0.000 41 46 0.44255 41 47 -0.19613 42 46 0.47607 5 Singlet-A 7.7394 160.20 0.0041 0.000 41 46 0.47399 42 46 -0.46081 43 46 -0.14413 6 Singlet-A 7.9908 155.16 0.0343 0.000 38 46 -0.16837 40 46 0.62761 40 47 0.10740 40 49 0.18001 7 Singlet-A 8.0200 154.59 0.0344 0.000 38 46 -0.38545 38 47 -0.11006 38 48 0.11080 39 46 0.51003 39 48 0.13165 39 49 -0.10198 8 Singlet-A 8.0365 154.28 0.0828 0.000 37 46 -0.10256 38 46 0.46916 38 47 0.11511 38 48 -0.14784 39 46 0.40420 40 46 0.15570 9 Singlet-A 8.0903 153.25 0.0425 0.000 37 46 0.63070 37 47 -0.19075 38 46 0.11937 10 Singlet-A 8.3591 148.32 0.0088 0.000 45 47 0.66481 45 48 0.13508 45 50 -0.10591 11 Singlet-A 8.4447 146.82 0.0060 0.000 43 47 -0.38579 44 47 0.54687 44 48 -0.10377 12 Singlet-A 8.4846 146.13 0.0102 0.000 36 46 -0.14767 41 46 0.21063 41 47 0.44246 41 50 -0.22143 42 46 0.10159 42 47 0.32485 43 47 -0.12342 45 49 0.10572 13 Singlet-A 8.5160 145.59 0.0152 0.000 41 47 0.22675 42 47 -0.22713 43 47 0.45230 44 47 0.35740 14 Singlet-A 8.5380 145.21 0.0011 0.000 44 48 -0.16565 45 48 -0.28878 45 49 0.57433 15 Singlet-A 8.5821 144.47 0.0210 0.000 43 48 0.15581 44 48 0.12555 45 47 -0.14505 45 48 0.54308 45 49 0.31573 16 Singlet-A 8.6046 144.09 0.0097 0.000 42 47 0.16339 44 47 0.13116 44 48 0.58643 44 49 0.16679 45 48 -0.16802 45 49 0.10109 17 Singlet-A 8.6288 143.69 0.0012 0.000 41 47 -0.28002 42 47 0.46760 43 47 0.28249 44 47 0.12613 44 48 -0.14157 44 49 -0.10949 45 48 0.10580 18 Singlet-A 8.6365 143.56 0.0038 0.000 43 48 0.60358 43 49 -0.11146 44 49 -0.23620 45 48 -0.13371 19 Singlet-A 8.7060 142.41 0.0260 0.000 40 46 0.13349 40 47 -0.13648 40 48 -0.11088 40 49 -0.21877 41 49 -0.11120 42 48 -0.23582 42 49 0.14881 43 48 0.18228 43 49 0.25451 44 49 0.39841 45 49 -0.10538 20 Singlet-A 8.7319 141.99 0.0129 0.000 38 46 0.10639 38 47 -0.13715 38 48 0.15201 39 49 0.12421 40 47 -0.13185 40 49 -0.16855 41 48 -0.18226 42 48 0.43642 43 48 0.13622 43 49 0.18426 PT3584.800S Fri Sep 30 00:11:22 2022 -19.14223 -19.13766 -19.13731 -19.13307 -19.12846 -19.12058 -19.11734 -19.11732 -19.11030 -1.03766 -1.03082 -1.02672 -1.02349 -1.01673 -1.00679 -1.00452 -0.99908 -0.99273 -0.55782 -0.55624 -0.55298 -0.54910 -0.54478 -0.53196 -0.52921 -0.52730 -0.52468 -0.44999 -0.43668 -0.42004 -0.41719 -0.40661 -0.39199 -0.38831 -0.38273 -0.36146 -0.34030 -0.33540 -0.33419 -0.33173 -0.32280 -0.32154 -0.31715 -0.31540 -0.31110 -0.00633 0.02215 0.02939 0.03411 0.04852 0.08598 0.08751 0.09434 0.09844 0.10203 0.11164 0.12522 0.13263 0.14104 0.14904 0.15052 0.15615 0.16156 0.16859 0.17934 0.18219 0.19428 0.20274 0.20800 0.21260 0.21543 0.22928 0.23285 0.23679 0.23781 0.24777 0.24974 0.25356 0.25854 0.26482 0.27158 0.27244 0.27972 0.28309 0.28538 0.29084 0.29429 0.30234 0.30858 0.31174 0.32743 0.33236 0.41060 0.43022 0.43918 0.44834 0.44969 0.46553 0.48295 0.49830 0.51829 0.52746 0.55107 0.55474 0.55721 0.56064 0.56998 0.58445 0.59207 0.60188 0.60761 0.61396 0.62907 0.64158 0.65180 0.65896 0.67350 0.92015 0.92911 0.94091 0.95067 0.95909 0.98190 0.98933 0.99826 1.00509 1.01158 1.01745 1.02767 1.03759 1.04325 1.05075 1.05169 1.05681 1.06557 1.07020 1.07710 1.08690 1.08899 1.10443 1.11431 1.11961 1.12733 1.16986 1.20791 1.24946 1.25713 1.26819 1.28012 1.28430 1.29531 1.30566 1.31572 1.33165 1.34333 1.34807 1.35586 1.37970 1.39720 1.40437 1.41210 1.43236 1.44855 1.45318 1.47494 1.47943 1.50244 1.50558 1.53485 1.53816 1.56641 1.56966 1.58131 1.60158 1.61770 1.63107 1.63450 1.69955 1.71613 1.72242 1.72938 1.74285 1.75942 1.76440 1.79945 1.81580 1.82178 1.83481 1.84497 2.01587 2.02266 2.03109 2.03657 2.04292 2.17569 2.20961 2.22089 2.23801 2.28183 2.30057 2.31117 2.31621 2.34062 2.37086 2.38789 2.41204 2.43304 2.47809 2.49999 2.51662 2.52033 2.54141 2.62815 2.65115 2.65957 2.67157 2.67971 2.70664 2.73738 2.75705 2.76831 2.77206 2.81910 2.84361 2.89172 3.05378 3.06450 3.07337 3.08154 3.09953 3.11500 3.11966 3.12429 3.13159 3.14277 3.14769 3.15772 3.16578 3.17011 3.19743 3.20261 3.21386 3.22458 3.28049 3.30544 3.30599 3.31424 3.32000 3.33153 3.34003 3.35741 3.36477 3.65913 3.67052 3.68428 3.69267 3.71478 3.75041 3.75740 3.76582 3.77267 3.89322 3.89561 3.90128 3.90637 3.91473 3.92929 3.93467 3.93927 3.94572 4.97190 5.00037 5.00806 5.00833 5.01727 5.02648 5.03782 5.04236 5.06996 5.37148 5.37963 5.38640 5.39944 5.42399 5.42759 5.45997 5.48370 5.50902 5.65414 5.65475 5.65851 5.67219 5.67586 5.68256 5.69162 5.71681 5.74960 49.87031 49.90311 49.90739 49.90743 49.91761 49.93484 49.94443 49.95197 49.96192 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.693019 0.405085 0.340019 0.345677 0.399967 0.387220 -0.764386 0.310611 -0.749018 0.292984 0.396883 0.416400 -0.750923 0.300360 -0.631374 0.341087 -0.675813 0.272926 -0.773129 0.414276 0.305710 -0.640437 0.335535 0.358202 -0.654831 0.343331 0.366654 -0.00000 -0.4004 1.6511 0.9574 1.9502 -54.7623 -55.3332 -58.0546 -1.7112 -4.7471 -0.1643 1.2878 0.7168 -2.0046 -1.7112 -4.7471 -0.1643 -23.1689 35.6629 6.3272 1.2514 45.4831 17.3017 4.1113 -46.6013 -4.9003 -5.9231 -982.9187 -807.5716 -597.1436 65.9278 -107.0140 -49.6662 5.1982 16.4511 -0.5086 -308.3578 -297.3297 -220.4418 -10.2725 -4.5006 -21.4394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2914313 RMSD=3.244e-09 PG=C01 [X(H18O9)] 0 0.966216671 -1.501824418 -1.7132254781 0 0.3315446268 -1.0632141824 -2.3162236537 0 0.4328418145 -1.9484311144 -1.0316019803 0 0.9780202094 -0.2638587944 2.4196934296 0 0.37099137 -1.9683818652 1.2327083357 0 -1.2882226043 0.5299302375 -2.5284530794 0 -0.2102703336 1.1996156401 2.5421354101 0 -0.2604710797 1.8168316634 3.2776089645 0 -1.8382771929 1.4269652403 -1.0830905775 0 -2.589317312 2.0261502947 -1.1323123997 0 0.0973693001 1.7094444802 1.7408854557 0 -2.0209220461 0.7953238501 -0.3291502483 0 -0.3351394907 -2.372357245 0.6546685271 0 -0.4591152039 -3.2789963036 0.9509876844 0 1.4767360981 -0.9999194216 2.0199309417 0 2.0085782635 -0.5831776576 1.3159798094 0 -0.8424132772 -0.0362864339 -3.1922491773 0 -1.5313557618 -0.3913839659 -3.7602800317 0 2.4202608543 0.213002224 -0.3493624999 0 1.9353804066 -0.4299080897 -0.944912733 0 3.3072606957 0.3152136656 -0.7066921749 0 -2.1062894982 -0.2004484146 0.9811359074 0 -1.607688562 0.2392151544 1.6944677569 0 -1.6441897248 -1.0493156881 0.8409896969 0 0.5720283937 2.2388684465 0.2389647913 0 -0.1761149251 2.0989895135 -0.3681336252 0 1.2845943634 1.6448813336 -0.0690345737 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9662,-1.5018,-1.7132;.3315,-1.0632,-2.3162;.4328,-1.9484,-1.0316;.978,-.2639,2.4197;.371,-1.9684,1.2327;-1.2882,.5299,-2.5285;-.2103,1.1996,2.5421;-.2605,1.8168,3.2776;-1.8383,1.427,-1.0831;-2.5893,2.0261,-1.1323;.0974,1.7094,1.7409;-2.0209,.7953,-.3291;-.3351,-2.3724,.6547;-.4591,-3.279,.951;1.4767,-.9999,2.0199;2.0086,-.5832,1.316;-.8424,-.0363,-3.1922;-1.5314,-.3914,-3.7603;2.4203,.213,-.3494;1.9354,-.4299,-.9449;3.3073,.3152,-.7067;-2.1063,-.2004,.9811;-1.6077,.2392,1.6945;-1.6442,-1.0493,.841;.572,2.2389,.239;-.1761,2.099,-.3681;1.2846,1.6449,-.069; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 612.8660604874 27 27 27 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) -0.0257571136 0.000000 0.979180 0.000000 0.973939 1.563369 0.000000 4.314362 4.846216 3.878975 0.000000 3.041463 3.662759 2.265243 2.163982 0.000000 3.142470 2.281841 3.368219 5.500010 4.810498 0.000000 5.175905 5.386800 4.805766 1.889123 3.476877 5.226981 0.000000 6.117734 6.319502 5.764303 2.568882 4.348357 6.035126 0.961456 0.000000 4.103665 3.525583 4.068653 4.802074 4.666066 1.787821 3.980497 4.653726 0.000000 5.042409 4.413304 4.994085 5.530532 5.505728 2.425022 4.454727 4.991467 0.962033 0.000000 4.795626 4.919615 4.602095 2.265006 3.722838 4.640945 0.998283 1.581487 3.435311 3.946372 0.000000 4.014418 3.596766 3.747344 4.203768 3.974761 2.333284 3.418507 4.141422 1.000378 1.575778 3.099649 0.000000 2.838710 3.314291 1.900794 3.047206 0.997971 4.411791 4.041920 4.943146 4.440054 5.255615 4.245944 3.720748 0.000000 3.505416 4.026103 2.548853 3.648768 1.576754 5.225117 4.759374 5.605362 5.309015 6.084610 5.081157 4.547316 0.961857 0.000000 3.801183 4.485277 3.361732 0.974840 1.667426 5.538342 2.820752 3.540301 5.148575 5.968796 3.053059 4.579814 2.651494 3.175587 0.000000 3.332644 4.029365 3.139746 1.543437 2.146489 5.185322 3.099209 3.841434 4.959285 5.826094 3.014860 4.565478 3.021839 3.672896 0.975744 0.000000 2.757980 1.788904 3.154516 5.904208 4.978513 0.979782 5.900019 6.755129 2.753434 3.398332 5.316633 3.205900 4.529164 5.275272 5.785660 5.362031 0.000000 3.414876 2.450929 3.705152 6.671229 5.570977 1.557347 6.633022 7.484868 3.250837 3.724241 6.109750 3.663414 4.984672 5.628859 6.544446 6.191634 0.960934 0.000000 2.629638 3.140065 3.014478 3.158342 3.385394 4.312972 4.031608 4.786806 4.488564 5.384830 3.464722 4.479242 3.909526 4.709116 2.823999 1.891230 4.334650 5.254990 0.000000 1.636639 2.203148 2.138001 3.502097 3.091318 3.717594 4.406662 5.263012 4.208036 5.151721 3.894692 4.187205 3.389252 4.176763 3.053779 2.267264 3.594662 4.466099 1.001560 0.000000 3.129732 3.653155 3.673137 3.941443 4.194968 4.948069 4.869299 5.555018 5.277710 6.154518 4.270588 5.363075 4.726883 5.463683 3.537636 2.566103 4.849880 5.765058 0.961717 1.579244 0.000000 4.288759 4.190463 3.681541 3.403885 3.053817 3.676942 2.826975 3.570750 2.642222 3.107687 3.013473 1.647938 2.821479 3.491640 3.815275 4.146172 4.363654 4.779961 4.736119 4.483014 5.693961 0.000000 4.611787 4.641400 4.047347 2.732202 3.000313 4.244954 1.895702 2.609637 3.029645 3.485315 2.251877 2.138936 3.085591 3.774890 3.339919 3.727864 4.953943 5.491608 4.516891 4.468489 5.470655 0.975064 0.000000 3.680082 3.724475 2.937528 3.159942 2.249240 3.738165 3.163497 4.008315 3.141930 3.774345 3.384316 2.216720 1.870499 2.527445 3.336543 3.712898 4.235102 4.649440 4.419292 4.048016 5.364151 0.976603 1.545985 0.000000 4.237831 4.182173 4.378035 3.344256 4.327690 3.746946 2.645115 3.178762 2.866460 3.452500 1.661733 3.021584 4.717962 5.658362 3.805270 3.344784 4.353183 5.228423 2.804679 3.222214 3.475084 3.697901 3.296706 4.010762 0.000000 4.009994 3.748640 4.146400 3.832370 4.405171 2.892354 3.046261 3.657618 1.930172 2.532355 2.162059 2.259287 4.589592 5.544628 4.247117 3.847485 3.602636 4.421006 3.209123 3.344609 3.928153 3.291431 3.124498 3.678185 0.973577 0.000000 3.564616 3.645812 3.816269 3.151356 3.947768 3.729778 3.041561 3.690097 3.290611 4.035234 2.165521 3.422842 4.391525 5.322174 3.375747 2.721519 4.135814 5.069639 1.848946 2.344235 2.503158 4.000774 3.667579 4.082232 0.977463 1.558636 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4059,-2.0462,.0142;-2.1565,-1.4174,.0141;-.9107,-1.8818,.8366;2.5814,-.3984,.0295;1.2428,-1.4339,1.3781;-2.7919,.7737,-.0319;2.3868,1.4721,-.1499;3.0882,2.0852,-.3878;-1.5467,2.055,.0297;-1.7965,2.98,.1161;1.7141,1.4824,-.8874;-.8859,1.8646,.7563;.4818,-1.3569,2.0191;.7158,-1.869,2.799;2.3269,-1.3355,.115;1.8094,-1.5245,-.6903;-3.3117,-.0551,-.085;-4.0574,.0473,.5124;.3423,-1.5392,-1.8837;-.3768,-1.7854,-1.2314;.2524,-2.1279,-2.6388;.3298,1.4511,1.7891;1.1623,1.5641,1.2943;.312,.5058,2.0339;.417,1.2645,-1.903;-.3793,1.5537,-1.4234;.3135,.3027,-2.0433; 0.7947016 0.6658751 0.5846188 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= 513 RedAO= T EigKep= 1.84D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 561 560 561 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.298741170686 -688.318503412251 -0.019762241564 -688.318630368099 -0.000126955849 -688.318706427088 -0.000076058989 -688.318720023225 -0.000013596137 -688.318720498991 -0.000000475766 -688.318720561389 -0.000000062398 -688.318720569306 -0.000000007918 -688.318720569303 0.000000000004 -688.318720569 9 6.859996243586e+02 -2.854099396163e+03 8.669407478615e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT1194.900S Fri Sep 30 00:13:52 2022 -19.14013 -19.13573 -19.13557 -19.13152 -19.12763 -19.11956 -19.11664 -19.11645 -19.10973 -1.03501 -1.02818 -1.02407 -1.02117 -1.01443 -1.00450 -1.00232 -0.99680 -0.99069 -0.55489 -0.55335 -0.55014 -0.54656 -0.54254 -0.52983 -0.52701 -0.52533 -0.52290 -0.44899 -0.43565 -0.41904 -0.41591 -0.40629 -0.39134 -0.38791 -0.38230 -0.36128 -0.33879 -0.33406 -0.33299 -0.33071 -0.32240 -0.32090 -0.31677 -0.31505 -0.31107 -0.00631 0.02153 0.02835 0.03294 0.04790 0.08506 0.08660 0.09399 0.09802 0.10193 0.11230 0.12512 0.13206 0.14009 0.14787 0.14902 0.15551 0.16044 0.16715 0.17844 0.18086 0.19179 0.19956 0.20494 0.21002 0.21200 0.22623 0.22941 0.23438 0.23515 0.24033 0.24661 0.25134 0.25610 0.26261 0.26817 0.26966 0.27624 0.27928 0.28234 0.28878 0.29052 0.29568 0.30475 0.30618 0.32128 0.32495 0.38639 0.40888 0.42668 0.43176 0.43722 0.44906 0.45666 0.47179 0.48122 0.49358 0.49943 0.50891 0.51859 0.52589 0.52870 0.53253 0.54105 0.54545 0.56264 0.56491 0.56918 0.57732 0.58439 0.58623 0.59841 0.63219 0.63683 0.64515 0.65258 0.66660 0.67054 0.68034 0.68726 0.70486 0.71065 0.71863 0.74559 0.75887 0.77499 0.78121 0.80349 0.81059 0.82264 0.83237 0.83971 0.84279 0.85206 0.85536 0.86595 0.87156 0.87834 0.88860 0.89428 0.90289 0.91157 0.91462 0.91645 0.92876 0.93561 0.94419 0.94670 0.95602 0.96795 0.97214 0.97389 0.97649 0.99478 1.00298 1.01244 1.01593 1.02555 1.03430 1.03833 1.04631 1.05044 1.06302 1.06846 1.08175 1.08471 1.09299 1.09409 1.09998 1.11589 1.12078 1.13368 1.13455 1.15841 1.16265 1.16866 1.19216 1.20116 1.20419 1.21807 1.22352 1.22862 1.23477 1.24120 1.24552 1.26144 1.27452 1.28046 1.28827 1.31032 1.31269 1.34435 1.35645 1.37720 1.38822 1.39680 1.39962 1.40979 1.41721 1.42939 1.43817 1.45070 1.46540 1.46952 1.48017 1.49134 1.50703 1.51208 1.52366 1.53821 1.54073 1.55285 1.56578 1.58153 1.61468 1.61986 1.63286 1.65303 1.68273 1.68521 1.71053 1.73427 1.74788 1.75861 1.76827 1.78167 1.83488 1.85493 1.88348 1.92817 1.96645 1.99733 2.02658 2.06059 2.07585 2.09549 2.10982 2.14560 2.15695 2.17846 2.18437 2.19958 2.21885 2.24378 2.28016 2.28911 2.32522 2.69387 2.70382 2.71640 2.72131 2.74011 2.74721 2.75890 2.76411 2.79060 2.82495 2.84868 2.86060 2.87458 2.90880 2.95401 2.98108 3.01318 3.03038 3.07542 3.10447 3.12809 3.15626 3.16999 3.17906 3.20548 3.22437 3.23170 3.24339 3.24672 3.26290 3.27764 3.29632 3.31644 3.33118 3.34279 3.36497 3.37587 3.38796 3.39570 3.40159 3.40678 3.41536 3.42469 3.43766 3.44465 3.44521 3.46060 3.46735 3.46949 3.48317 3.49015 3.49787 3.50651 3.51665 3.52364 3.53561 3.53895 3.54676 3.56441 3.58409 3.58524 3.59996 3.61272 3.77222 3.80733 3.81474 3.82175 3.83535 3.87952 3.89651 3.93233 3.95212 3.99495 4.02637 4.03434 4.05077 4.05322 4.11592 4.13640 4.14277 4.15079 4.17426 4.18469 4.19737 4.20555 4.22079 4.23886 4.28724 4.29988 4.30181 4.31935 4.33865 4.34043 4.35694 4.36197 4.37140 4.38153 4.38431 4.39308 4.63411 4.63748 4.64184 4.64605 4.65956 4.71005 4.71493 4.73901 4.75092 4.81342 4.83743 4.83818 4.84890 4.86396 4.86807 4.88457 4.89597 4.91223 5.07484 5.08450 5.09523 5.09738 5.11754 5.12726 5.13605 5.14354 5.16004 5.16552 5.18098 5.19618 5.20913 5.21482 5.22494 5.24172 5.24986 5.25948 5.26739 5.27710 5.28781 5.29050 5.30967 5.33113 5.34032 5.34741 5.35452 5.35737 5.37553 5.38277 5.39081 5.39713 5.40844 5.41981 5.43313 5.44309 5.46645 5.46760 5.47339 5.48397 5.50522 5.51747 5.52928 5.53807 5.55008 5.55821 5.56492 5.57215 5.58534 5.58895 5.59417 5.59437 5.60938 5.61266 5.62226 5.64405 5.65832 5.68494 5.71778 5.72222 5.74317 5.75166 5.76078 5.78290 5.78464 5.79178 5.82502 5.85675 5.86258 5.87765 5.89170 5.90680 6.91024 6.91366 6.92313 6.93469 6.97510 6.99940 7.00148 7.00925 7.01498 7.02382 7.03374 7.05296 7.05960 7.06489 7.11393 7.11510 7.12668 7.18482 14.34839 14.35417 14.35969 14.36563 14.37115 14.39117 14.39853 14.40421 14.40700 14.41537 14.41822 14.42050 14.42420 14.43009 14.43411 14.43677 14.44295 14.45855 14.46576 14.46647 14.47726 14.48269 14.48896 14.49852 14.50229 14.51026 14.51410 14.65964 14.66431 14.66602 14.67003 14.67972 14.68932 14.69692 14.70966 14.71250 15.02636 15.03473 15.03882 15.04010 15.07018 15.07495 15.07668 15.08232 15.08705 49.99746 50.01235 50.02442 50.02902 50.03559 50.06604 50.07103 50.08334 50.09755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.748931 0.420870 0.348584 0.332385 0.476951 0.425883 -0.732780 0.267236 -0.765161 0.250455 0.466434 0.509691 -0.749583 0.260425 -0.664143 0.333752 -0.678333 0.232828 -0.764485 0.499599 0.264029 -0.684417 0.324671 0.361724 -0.696209 0.336157 0.372366 -0.00000 -0.3735 1.5437 0.8941 1.8226 -54.3596 -54.8445 -57.5062 -1.5388 -4.4322 -0.1457 1.2105 0.7256 -1.9361 -1.5388 -4.4322 -0.1457 -22.0556 34.1945 6.1201 1.2349 43.1799 16.4525 4.0295 -44.8656 -4.8837 -5.8850 -978.4791 -803.3229 -592.3716 66.1321 -100.6983 -48.2965 5.4199 14.4234 -0.7160 -305.8915 -296.9532 -218.5104 -9.8971 -3.7770 -20.6368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3187206 RMSD=8.955e-09 Dipole=-0.6903104,0.1881894,0.047292 Quadrupole=1.2534416,-0.2630059,-0.9904357,-0.4716682,3.0581247,1.697224 PG=C01 [X(H18O9)] 0 0.966216671 -1.501824418 -1.7132254781 0 0.3315446268 -1.0632141824 -2.3162236537 0 0.4328418145 -1.9484311144 -1.0316019803 0 0.9780202094 -0.2638587944 2.4196934296 0 0.37099137 -1.9683818652 1.2327083357 0 -1.2882226043 0.5299302375 -2.5284530794 0 -0.2102703336 1.1996156401 2.5421354101 0 -0.2604710797 1.8168316634 3.2776089645 0 -1.8382771929 1.4269652403 -1.0830905775 0 -2.589317312 2.0261502947 -1.1323123997 0 0.0973693001 1.7094444802 1.7408854557 0 -2.0209220461 0.7953238501 -0.3291502483 0 -0.3351394907 -2.372357245 0.6546685271 0 -0.4591152039 -3.2789963036 0.9509876844 0 1.4767360981 -0.9999194216 2.0199309417 0 2.0085782635 -0.5831776576 1.3159798094 0 -0.8424132772 -0.0362864339 -3.1922491773 0 -1.5313557618 -0.3913839659 -3.7602800317 0 2.4202608543 0.213002224 -0.3493624999 0 1.9353804066 -0.4299080897 -0.944912733 0 3.3072606957 0.3152136656 -0.7066921749 0 -2.1062894982 -0.2004484146 0.9811359074 0 -1.607688562 0.2392151544 1.6944677569 0 -1.6441897248 -1.0493156881 0.8409896969 0 0.5720283937 2.2388684465 0.2389647913 0 -0.1761149251 2.0989895135 -0.3681336252 0 1.2845943634 1.6448813336 -0.0690345737