Gaussian 16 GINC-CIBELES2-082 LAMSABHI Optimization 9-agua-BF3/ CONF95 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2099,-1.4825,1.2578;-.3642,-.901,.0871;-.8255,-1.7448,2.1906;.8859,-2.6605,.9177;1.4308,-.7322,2.6894;-2.7068,.8144,.6151;2.9861,.5098,-2.8989;-1.8551,1.6803,-1.0634;.4339,2.5852,2.159;-1.5076,1.8071,.8385;.6116,1.1291,1.6019;2.6532,-.1017,-1.4837;1.5372,1.9957,-1.6033;.8597,2.5754,-.3168;-3.6725,-1.2809,.7152;-2.4853,-1.1236,1.683;-.3841,-1.0041,-1.7519;.619,-.3029,-2.6692;-.4918,2.2371,-1.7999;-1.0727,.8292,-2.294;2.8375,-1.9122,-.1848;2.52,-.6716,.6305;1.1513,-.477,1.803;-2.3065,1.6601,.2955;.2736,2.0369,1.3828;2.2843,.4301,-2.2431;.9117,2.6792,-1.2868;-3.2733,-.6648,1.3394;-.3298,-.5327,-2.6024;-1.3751,1.7598,-2.0077;3.0688,-.9756,-.1242; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121543/Gau-127703.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121543/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF95 #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 9-agua-BF3/ CONF95 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 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 -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 R32 R33 R34 1 1 1 1 2 3 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 22 2 3 4 23 17 16 23 24 28 26 24 30 25 24 25 23 25 26 31 26 27 25 27 28 28 29 29 27 30 29 30 31 23 31 1.4276 1.4181 1.4001 1.4814 1.842 1.8434 0.9638 0.9888 1.7417 0.9638 1.4321 1.0622 0.9638 0.977 1.8767 1.7063 0.9931 0.9978 1.6687 1.849 0.979 1.8768 0.9769 0.9636 0.9745 0.974 0.9785 1.5584 1.0253 1.5817 1.0196 0.9666 1.8128 0.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 2 2 2 3 3 4 1 1 24 26 25 2 23 1 1 1 5 5 11 6 6 8 9 9 9 10 10 11 7 7 12 13 13 14 6 6 15 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 2 3 10 13 14 17 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 17 16 25 27 27 29 31 5 11 22 11 22 22 8 10 10 10 11 14 11 14 14 12 13 13 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 108.7357 109.7375 106.3141 110.8898 110.3304 110.7089 143.1506 114.448 162.8774 163.9643 161.143 147.5791 162.3347 110.0662 113.2321 99.7248 116.7023 110.3334 105.2863 116.5111 106.2665 105.517 117.4623 106.6041 120.9439 105.9657 93.9463 110.8422 107.0165 117.3621 109.7075 106.3088 105.7253 104.4044 114.1037 106.4664 105.2148 103.1395 102.7275 105.4595 104.1227 108.3801 103.0772 113.3784 108.9648 102.3908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 24 23 26 3 27 29 24 24 23 26 3 27 29 6 8 11 12 16 19 20 6 8 11 12 16 19 20 28 30 25 31 28 30 30 28 30 25 31 28 30 30 1 1 6 2 9 1 3 1 1 6 2 9 1 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.5693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.857 176.7484 172.6053 170.9375 167.1283 176.6299 174.3041 189.2298 185.5531 181.7346 174.9282 181.0924 168.6588 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 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 5 5 5 22 22 22 8 8 10 10 6 6 10 10 25 25 24 24 24 7 7 13 13 27 27 26 26 27 27 27 25 25 2 2 13 13 14 14 17 17 18 18 31 31 31 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 10 10 10 10 10 26 26 26 26 13 13 13 13 14 14 14 14 14 17 17 27 27 27 27 29 29 29 29 22 22 22 22 22 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 17 28 28 25 25 25 25 25 25 25 25 25 28 28 28 28 30 30 30 30 24 24 25 25 25 31 31 31 31 26 26 27 27 25 25 25 27 27 29 29 30 30 30 30 30 30 30 30 23 23 23 31 31 17 17 17 16 16 16 5 11 22 5 11 22 5 11 22 29 6 15 9 10 14 9 10 14 9 10 14 15 16 15 16 19 20 19 20 6 8 9 11 14 21 22 21 22 7 12 14 19 9 10 11 13 19 18 20 8 20 8 20 8 19 8 19 1 5 11 12 21 -132.1919 -10.7443 109.0222 -5.5817 -126.322 110.6496 168.1325 35.491 -75.8954 50.3992 -82.2423 166.3712 -72.7347 154.6237 43.2373 -132.0481 -37.2562 82.2412 139.2013 12.3336 -86.5418 9.2792 -117.5884 143.5362 -114.0786 119.0537 20.1783 -27.8877 87.6061 -143.3673 -27.8735 -134.6284 -27.2784 -18.4009 88.9491 116.8321 -7.4721 150.9831 -90.092 22.9052 -94.4728 153.8676 135.8419 24.1823 139.2013 -98.4285 91.1442 -19.4444 -151.5691 -26.0952 82.6454 -94.8477 16.6647 73.6032 -35.8686 120.2672 9.7866 10.3799 -100.1006 -12.9353 94.3378 -119.1801 -11.907 1.8668 117.6361 -115.6318 84.601 -35.7357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1105.3687874273 31 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= 394 RedAO= T EigKep= 1.58D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 25 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00106 0.00272 0.00435 0.00563 0.00713 0.00767 0.00799 0.00975 0.01001 0.01151 0.01467 0.01553 0.01661 0.02072 0.02124 0.02318 0.02605 0.02910 0.02955 0.03351 0.03704 0.03840 0.04207 0.04376 0.04503 0.04661 0.04854 0.05100 0.05369 0.05453 0.05645 0.05850 0.06139 0.06226 0.06344 0.06551 0.06698 0.06801 0.07066 0.07411 0.07841 0.08004 0.08173 0.08633 0.08782 0.08907 0.09279 0.09775 0.10178 0.10533 0.10552 0.11097 0.11561 0.11849 0.12561 0.12861 0.13144 0.14190 0.14686 0.16836 0.17821 0.18574 0.18929 0.29285 0.34365 0.36128 0.39164 0.41918 0.43616 0.44872 0.45305 0.45592 0.46503 0.48112 0.48917 0.49312 0.50506 0.50936 0.51145 0.51588 0.52567 0.54066 0.54638 0.54677 0.54798 0.55497 -8.08156740e-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 R32 R33 R34 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 A60 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 2.68521 2.67456 2.64631 2.79002 3.47477 3.41891 1.81935 1.86142 3.29863 1.81879 2.74381 1.99131 1.81880 1.84507 3.54929 3.23965 1.87240 1.88229 3.15469 3.49079 1.84844 3.52630 1.84610 1.81624 1.84003 1.83713 1.84538 2.93204 1.93748 2.96133 1.93095 1.82677 3.57121 1.84625 1.90130 1.91334 1.85300 1.92429 1.93113 1.93913 2.45382 2.01633 2.85229 2.86790 2.82738 2.58668 2.74419 1.92651 1.97187 1.71961 2.05051 1.96889 1.79460 2.05651 1.84364 1.83690 2.06980 1.86332 2.09516 1.85475 1.62772 1.93578 1.86245 2.07995 1.90032 1.85547 1.85912 1.82358 2.19309 1.92248 1.85919 1.81185 1.78061 1.85556 1.81962 1.90847 1.79873 1.97612 1.92013 1.77776 3.01592 3.10899 3.10125 3.03278 2.95470 2.91692 3.07446 3.01203 3.33765 3.24335 3.17868 3.11823 3.16606 2.92778 -2.22425 -0.11721 1.97882 -0.20389 -2.30419 1.82683 2.89024 0.55472 -1.32847 0.82979 -1.50573 2.89427 -1.31377 2.63390 0.75071 -2.40309 -0.43898 1.99149 2.52809 0.28046 -1.43648 0.24117 -2.00646 2.55979 -1.93847 2.09709 0.38015 -0.94858 1.31587 -2.93680 -0.67235 -2.35205 -0.47464 -0.32552 1.55188 1.98611 -0.20185 2.70546 -1.48197 0.48844 -1.73754 2.59449 2.26539 0.31423 2.50022 -1.64298 1.56983 -0.36773 -2.55520 -0.35744 1.54138 -1.79466 0.16764 1.34420 -0.58217 2.12926 0.18250 0.20678 -1.73998 -0.25545 1.61916 -2.12023 -0.24561 -0.02764 2.00441 -2.05292 1.55200 -0.54852 -0.00001 0.00005 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 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 0.00001 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 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0.00011 0.00008 0.00015 0.00004 -0.00041 0.00022 -0.00013 0.00010 0.00031 -0.00005 0.00018 0.00024 -0.00011 0.00012 0.00064 0.00025 0.00061 0.00022 0.00003 -0.00006 0.00005 -0.00004 0.00045 0.00044 -0.00065 -0.00049 -0.00066 -0.00045 -0.00038 -0.00034 -0.00027 -0.00024 -0.00041 0.00045 0.00029 0.00076 0.00097 0.00084 -0.00083 -0.00075 0.00013 -0.00001 -0.00004 -0.00001 -0.00006 -0.00003 0.00011 0.00002 0.00006 -0.00002 -0.00016 -0.00019 -0.00019 0.00012 0.00040 2.68514 2.67465 2.64638 2.78993 3.47558 3.41862 1.81935 1.86140 3.29899 1.81879 2.74401 1.99124 1.81879 1.84506 3.54930 3.23957 1.87240 1.88235 3.15429 3.49078 1.84845 3.52652 1.84610 1.81624 1.84004 1.83710 1.84540 2.93189 1.93753 2.96131 1.93096 1.82679 3.57151 1.84624 1.90126 1.91331 1.85314 1.92427 1.93110 1.93912 2.45371 2.01636 2.85241 2.86798 2.82741 2.58651 2.74385 1.92643 1.97188 1.71967 2.05049 1.96895 1.79460 2.05650 1.84361 1.83696 2.07004 1.86337 2.09514 1.85470 1.62762 1.93566 1.86249 2.08003 1.90000 1.85544 1.85916 1.82372 2.19295 1.92237 1.85915 1.81186 1.78058 1.85570 1.81957 1.90847 1.79867 1.97581 1.92031 1.77775 3.01586 3.10903 3.10122 3.03280 2.95490 2.91689 3.07449 3.01199 3.33770 3.24362 3.17865 3.11801 3.16609 2.92774 -2.22431 -0.11735 1.97873 -0.20400 -2.30422 1.82685 2.89021 0.55480 -1.32843 0.82974 -1.50567 2.89428 -1.31376 2.63401 0.75078 -2.40295 -0.43894 1.99108 2.52831 0.28033 -1.43638 0.24148 -2.00650 2.55997 -1.93822 2.09698 0.38027 -0.94794 1.31612 -2.93619 -0.67213 -2.35202 -0.47471 -0.32548 1.55184 1.98656 -0.20141 2.70481 -1.48245 0.48778 -1.73800 2.59411 2.26504 0.31396 2.49997 -1.64339 1.57028 -0.36744 -2.55444 -0.35648 1.54222 -1.79550 0.16690 1.34434 -0.58218 2.12923 0.18250 0.20673 -1.74000 -0.25535 1.61918 -2.12016 -0.24563 -0.02781 2.00421 -2.05311 1.55213 -0.54812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.000913 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.040892e-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 R32 R33 R34 1 1 1 1 2 3 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 22 2 3 4 23 17 16 23 24 28 26 24 30 25 24 25 23 25 26 31 26 27 25 27 28 28 29 29 27 30 29 30 31 23 31 1.4209 1.4153 1.4004 1.4764 1.8388 1.8092 0.9628 0.985 1.7456 0.9625 1.452 1.0538 0.9625 0.9764 1.8782 1.7144 0.9908 0.9961 1.6694 1.8472 0.9782 1.866 0.9769 0.9611 0.9737 0.9722 0.9765 1.5516 1.0253 1.5671 1.0218 0.9667 1.8898 0.977 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 2 2 2 3 3 4 1 1 24 26 25 2 23 1 1 1 5 5 11 6 6 8 9 9 9 10 10 11 7 7 12 13 13 14 6 6 15 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 2 3 10 13 14 17 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 17 16 25 27 27 29 31 5 11 22 11 22 22 8 10 10 10 11 14 11 14 14 12 13 13 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 108.9366 109.6264 106.169 110.254 110.6456 111.1041 140.5937 115.527 163.4241 164.3188 161.9971 148.2057 157.2308 110.3807 112.98 98.5265 117.4858 112.809 102.8228 117.8296 105.6327 105.2464 118.5908 106.7606 120.044 106.2695 93.2615 110.9122 106.7106 119.1726 108.8802 106.3106 106.52 104.4834 125.6549 110.1501 106.5236 103.8112 102.0214 106.3157 104.2566 109.3473 103.0597 113.2232 110.0154 101.8584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 24 23 26 3 27 29 24 24 23 26 3 27 6 8 11 12 16 19 20 6 8 11 12 16 19 28 30 25 31 28 30 30 28 30 25 31 28 30 1 1 6 2 9 1 3 1 1 6 2 9 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.7996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1322 177.6887 173.7654 169.2916 167.1273 176.1538 172.5767 191.2331 185.8304 182.1252 178.6613 181.4018 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 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 5 5 5 22 22 22 8 8 10 10 6 6 10 10 25 25 24 24 24 7 7 13 13 27 27 26 26 27 27 27 25 25 2 2 13 13 14 14 17 17 18 18 31 31 31 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 10 10 10 10 10 26 26 26 26 13 13 13 13 14 14 14 14 14 17 17 27 27 27 27 29 29 29 29 22 22 22 22 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 17 28 28 25 25 25 25 25 25 25 25 25 28 28 28 28 30 30 30 30 24 24 25 25 25 31 31 31 31 26 26 27 27 25 25 25 27 27 29 29 30 30 30 30 30 30 30 30 23 23 23 31 17 17 17 16 16 16 5 11 22 5 11 22 5 11 22 29 6 15 9 10 14 9 10 14 9 10 14 15 16 15 16 19 20 19 20 6 8 9 11 14 21 22 21 22 7 12 14 19 9 10 11 13 19 18 20 8 20 8 20 8 19 8 19 1 5 11 12 -127.44 -6.7155 113.3778 -11.6821 -132.0206 104.6696 165.5985 31.7832 -76.1157 47.5435 -86.2718 165.8293 -75.2734 150.9113 43.0124 -137.687 -25.1515 114.1042 144.8488 16.0692 -82.304 13.8181 -114.9615 146.6653 -111.066 120.1544 21.7812 -54.3495 75.3937 -168.2663 -38.5231 -134.7624 -27.195 -18.6511 88.9163 113.7959 -11.5653 155.0116 -84.9104 27.9857 -99.5539 148.6532 129.7971 18.0042 143.2518 -94.1358 89.9446 -21.0694 -146.4021 -20.48 88.3144 -102.8266 9.6053 77.017 -33.3559 121.9978 10.4566 11.8477 -99.6935 -14.6364 92.7711 -121.4799 -14.0724 -1.5838 114.8441 -117.6236 88.9232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0344774586 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2099,-1.4825,1.2578;-.3642,-.9009,.0871;-.8255,-1.7448,2.1906;.8859,-2.6605,.9177;1.4308,-.7322,2.6894;-2.7068,.8144,.6151;2.9861,.5098,-2.8989;-1.8551,1.6803,-1.0634;.4339,2.5852,2.159;-1.5076,1.8071,.8385;.6116,1.1291,1.6019;2.6532,-.1017,-1.4837;1.5372,1.9957,-1.6033;.8597,2.5754,-.3168;-3.6725,-1.2809,.7152;-2.4853,-1.1236,1.683;-.3841,-1.0041,-1.7519;.619,-.3029,-2.6692;-.4918,2.2371,-1.7999;-1.0727,.8292,-2.294;2.8375,-1.9122,-.1848;2.5201,-.6716,.6305;1.1513,-.477,1.803;-2.3065,1.6601,.2955;.2736,2.0369,1.3828;2.2843,.4301,-2.2431;.9117,2.6792,-1.2868;-3.2733,-.6648,1.3394;-.3298,-.5327,-2.6024;-1.3751,1.7598,-2.0077;3.0688,-.9756,-.1242; 0.000000 1.427616 0.000000 1.418145 2.312966 0.000000 1.400116 2.312675 2.321089 0.000000 2.025634 3.165808 2.522946 2.674718 0.000000 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5.456502 4.486218 0.000000 4.888590 3.967706 5.886330 5.696188 5.290603 4.489793 3.427481 2.944921 3.455875 3.311815 3.293365 3.267158 0.978150 0.976916 6.648466 5.873257 3.869362 3.280168 1.551567 2.886899 5.026786 4.142923 4.437078 3.714485 2.811384 2.801491 0.000000 3.571660 3.233154 2.771694 4.678890 4.740910 1.745562 7.762463 3.679521 4.892560 3.033809 4.168006 6.641942 6.250567 5.440714 0.961113 0.973700 4.387458 5.738897 5.115657 4.606190 6.363407 5.850244 4.353308 2.720834 4.355808 6.806712 5.936507 0.000000 3.989899 2.713829 4.934629 4.221499 5.600875 4.318906 3.538630 3.090501 5.740751 4.356981 4.625700 3.195378 3.276424 3.997027 5.323643 4.886866 0.972165 0.976531 2.866795 1.567067 4.133788 4.317513 4.672831 4.180952 4.782580 2.831798 3.651691 5.064583 0.000000 4.832059 3.483954 5.478074 5.693515 6.013523 3.122146 4.679725 1.053755 4.622511 2.848084 4.167021 4.459628 2.953980 2.913448 5.045742 4.824078 2.917586 2.939117 1.025273 1.021815 5.789134 5.289043 5.096366 2.494824 3.784713 3.929034 2.561095 4.600860 2.574318 0.000000 3.198218 3.410442 4.579320 2.884499 3.350035 6.127594 3.135195 5.649401 4.966868 5.456354 3.685031 1.669389 3.633764 4.136445 7.110193 5.818220 3.753786 3.587032 5.044480 4.980258 0.966686 0.976995 2.816163 6.012850 4.372216 2.661357 4.364230 6.510456 4.188140 5.513087 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4162,1.314,-.0871;.6259,.2843,-.6654;2.7746,.9172,-.1083;1.2463,2.5003,-.8115;1.5693,1.9815,1.8175;1.6055,-2.4968,-.0733;-3.974,1.3891,-.4644;-.4607,-2.6659,-.4138;.1935,-.9389,3.2258;.6454,-2.1785,1.1178;.3756,-.0028,1.9813;-2.491,1.7478,-.0876;-2.8445,-.4394,.741;-1.7669,-1.0565,1.6928;3.5421,-1.9669,-1.45;3.0732,-.8194,-.5186;-.6477,.0324,-1.9675;-2.1671,.1429,-1.7909;-1.9619,-2.1352,-.0155;-1.4175,-1.7564,-1.4746;-.8185,3.2117,-.3187;-.6605,2.407,.948;.94,1.4665,1.3021;.7649,-2.7779,.3564;-.0089,-.863,2.2879;-3.0937,1.0096,-.3773;-2.5419,-1.279,1.1412;3.107,-1.788,-.6119;-1.481,-.3892,-2.2378;-1.4305,-2.5247,-.8011;-1.343,2.8531,.4097; 0.5066109 0.4570925 0.3325101 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.54D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 -6.69136458e-01 5.96780784e-01 8.05608077e-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 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.000699103 0.000232364 -0.000870908 0.001476687 -0.001326378 0.003309904 0.001425337 0.000037821 -0.002223826 -0.001681571 0.001782452 0.000737177 -0.000487056 0.000234178 -0.000427621 0.000377496 0.001723973 0.001021120 -0.000545651 -0.000379134 0.001217834 0.000438416 -0.000287878 -0.000922656 -0.000089423 -0.000519797 -0.001107357 -0.000110865 -0.000347914 -0.000300142 -0.000685879 0.001491697 -0.000569343 -0.000602953 -0.000034807 -0.000728489 -0.000526243 0.000408286 0.000728943 0.000372391 -0.000484464 -0.000442014 -0.000030768 0.000338096 0.001538772 -0.000384629 0.000326444 0.000088344 -0.000239353 0.001130703 -0.001818179 -0.001020971 0.000139966 -0.000453508 -0.000537073 0.000052620 -0.000232032 0.000073393 -0.000408250 -0.001019706 0.000189607 0.000918389 0.000129711 0.001149326 -0.000458314 -0.001469758 -0.001227674 -0.000917042 0.000545061 -0.000480051 -0.000756504 0.000068591 0.000387977 -0.000666556 0.001616479 0.001791548 0.000411837 -0.000620641 -0.000130942 -0.000475159 -0.000158907 0.000975633 -0.001204384 -0.001986112 0.000788610 -0.000547774 0.002467777 0.000686117 -0.000059502 0.001658332 -0.000652332 -0.000354971 0.000223154 0.003309904 0.000968703 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99444302673 -1012.99444364787 -0.000000621141 -1012.99444364639 0.000000001485 -1012.99444365655 -0.000000010166 -1012.99444365671 -0.000000000159 -1012.99444365676 -0.000000000050 -1012.99444366 6 1.009877131011e+03 -4.613235118625e+03 1.484758879485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT23100.800S Wed Mar 13 08:44:03 2024 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 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.912966 -0.441586 -0.360807 -0.395876 0.290398 0.459948 0.312186 0.474040 0.300298 0.342235 0.397240 0.449057 0.357009 0.339790 0.262172 0.297443 0.267733 0.332770 0.408216 0.437268 0.275986 0.362349 -0.834563 -0.719657 -0.726565 -0.791674 -0.611842 -0.598540 -0.548212 -0.621030 -0.628751 -0.00000 -24.65017 -24.64663 -24.63704 -19.18289 -19.16099 -19.15651 -19.14277 -19.14264 -19.14205 -19.14195 -19.13927 -19.13693 -6.86009 -1.20200 -1.16082 -1.15410 -1.09133 -1.05217 -1.04914 -1.03481 -1.03335 -1.03314 -1.02525 -1.02015 -1.01833 -0.58984 -0.58811 -0.57568 -0.57522 -0.57022 -0.55950 -0.55632 -0.55088 -0.54882 -0.54443 -0.53059 -0.50310 -0.50303 -0.46295 -0.45336 -0.44797 -0.43403 -0.42986 -0.42784 -0.42098 -0.41527 -0.40965 -0.40131 -0.39453 -0.38763 -0.38547 -0.37092 -0.36751 -0.35713 -0.35409 -0.34090 -0.34062 -0.33986 -0.33891 -0.33591 -0.33053 -0.02655 0.00212 0.00919 0.01573 0.03998 0.05491 0.06261 0.06761 0.07853 0.09231 0.09380 0.10413 0.11493 0.11828 0.12330 0.12598 0.12978 0.14225 0.14545 0.15102 0.15660 0.16243 0.16886 0.17525 0.17866 0.18259 0.19103 0.19875 0.19939 0.20216 0.20761 0.21177 0.21910 0.22292 0.22633 0.23048 0.23560 0.23763 0.24272 0.24863 0.25316 0.25650 0.26294 0.26613 0.26909 0.27350 0.28063 0.28481 0.29066 0.29555 0.29898 0.30201 0.31094 0.31910 0.32286 0.33435 0.33621 0.34920 0.36023 0.36581 0.37607 0.39150 0.40071 0.41032 0.42351 0.42681 0.44957 0.45132 0.46766 0.48283 0.48472 0.48775 0.49879 0.50667 0.51190 0.51841 0.53208 0.54521 0.55245 0.55998 0.56276 0.56716 0.58003 0.58522 0.59201 0.60981 0.61374 0.61543 0.62645 0.62850 0.63694 0.64823 0.66222 0.66731 0.68833 0.76705 0.92044 0.92921 0.94306 0.95458 0.96321 0.96633 0.96968 0.98346 0.98526 0.99148 1.00141 1.00501 1.01831 1.03138 1.03905 1.04266 1.05212 1.05746 1.05823 1.06406 1.07331 1.07784 1.09223 1.10857 1.11098 1.12467 1.14075 1.15613 1.19780 1.21212 1.23212 1.25144 1.25686 1.27161 1.28029 1.28760 1.29288 1.31248 1.32473 1.33080 1.33701 1.34252 1.35213 1.36159 1.38394 1.39083 1.39646 1.39972 1.40503 1.40897 1.42709 1.43880 1.44735 1.45782 1.46384 1.48015 1.48672 1.50410 1.50980 1.52313 1.53028 1.54900 1.56324 1.56588 1.57414 1.58716 1.59176 1.60427 1.61860 1.62944 1.64757 1.66564 1.67658 1.67938 1.69142 1.71305 1.72167 1.74329 1.75702 1.77349 1.80059 1.80735 1.82313 1.84448 1.85642 1.97245 2.00626 2.01664 2.02200 2.03375 2.06149 2.11995 2.12902 2.14966 2.18545 2.19499 2.20931 2.22404 2.23678 2.26607 2.27959 2.29671 2.30426 2.31526 2.34912 2.37292 2.40138 2.40660 2.44264 2.45795 2.48084 2.51617 2.53707 2.59893 2.62939 2.64134 2.66362 2.68177 2.68972 2.71198 2.71691 2.73224 2.74650 2.76587 2.82385 2.83882 2.85629 2.91530 3.04785 3.05898 3.07054 3.08808 3.10525 3.10992 3.11458 3.12474 3.13134 3.13461 3.14247 3.14825 3.15205 3.15546 3.16768 3.20753 3.21143 3.28302 3.29230 3.29983 3.30329 3.31116 3.32284 3.32883 3.34046 3.35122 3.50209 3.50816 3.64765 3.66072 3.68613 3.70086 3.71522 3.73204 3.75724 3.79161 3.80348 3.80669 3.83056 3.83605 3.83944 3.85444 3.86236 3.87874 3.88040 3.88805 3.89356 3.89572 3.90793 3.91414 3.92862 3.94521 3.96620 3.97693 4.09242 4.23568 4.25053 4.36587 4.65530 4.69019 4.94966 4.98361 4.98868 4.99223 5.00268 5.00912 5.01671 5.13534 5.19678 5.29805 5.34912 5.36598 5.38907 5.41647 5.42708 5.46098 5.48902 5.54774 5.63157 5.64091 5.64396 5.64770 5.65479 5.66699 5.68112 5.73067 5.76689 6.32684 6.35830 6.39838 6.41885 6.46198 6.49315 6.56196 6.64294 6.68593 14.56345 49.87286 49.87807 49.88113 49.89876 49.90499 49.91952 49.92826 49.94821 49.96283 66.83679 66.85540 66.86449 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 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.906059 -0.435919 -0.338393 -0.403659 0.292909 0.438678 0.314856 0.470722 0.300546 0.336594 0.399502 0.448151 0.361827 0.341201 0.279694 0.297645 0.271078 0.334089 0.406700 0.434946 0.278864 0.348000 -0.845351 -0.695511 -0.726260 -0.793742 -0.617883 -0.625919 -0.549438 -0.612765 -0.617223 -0.00000 -4.64847603e-01 3.73376751e-01 8.71861151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1815 0.9490 2.2160 2.6847 -76.9637 -91.2206 -72.5423 -8.8134 1.7980 3.9238 3.2785 -10.9784 7.6999 -8.8134 1.7980 3.9238 -33.2446 26.3851 49.8466 4.6428 19.0435 -31.5339 34.8657 -3.0229 -7.8049 27.5292 -1584.2518 -1758.9893 -620.2883 -154.1582 -13.1203 5.3212 5.5413 -20.1239 -20.7266 -582.8213 -396.6264 -363.2269 56.7237 18.9978 -27.8466 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9944437 5.661E-9 1.692E-5 3.4194584,-7.2337343,3.8142759,5.6810055,-1.9605639,5.5225958 C01 [X(B1F3H18O9)] 0.8575797 0.5213579 0.3292087 0.000053036 0.000047681 -0.000050577 -0.000006683 -0.000010356 0.000013339 -0.000036343 -0.000017341 0.000040625 -0.000004589 -0.000001062 0.000001635 -0.000005114 -0.000006877 0.000000148 0.000004626 0.000011237 -0.000004174 -0.000001956 0.000001687 -0.000000880 0.000011942 -0.000001735 -0.000026559 0.000003398 -0.000001799 -0.000001775 -0.000000063 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2113,-1.5004,1.2026;-.3379,-.8712,.0531;-.8416,-1.8534,2.0801;.9251,-2.6422,.8181;1.3303,-.7763,2.7258;-2.7401,.8467,.6212;3.0965,.5581,-2.8765;-1.8546,1.6366,-1.1126;.4224,2.5763,2.1415;-1.5331,1.8223,.8029;.563,1.1085,1.6086;2.6876,-.0751,-1.4975;1.5513,1.9967,-1.6058;.8476,2.5266,-.3127;-3.9187,-1.2113,1.1709;-2.4575,-1.1419,1.6849;-.3061,-.9872,-1.7818;.6786,-.2831,-2.7234;-.4836,2.2071,-1.8114;-1.0388,.7987,-2.3375;2.7768,-1.8807,-.1838;2.5554,-.6303,.6314;1.1009,-.5039,1.8313;-2.3289,1.6654,.2594;.2441,2.0179,1.3781;2.3599,.4715,-2.263;.904,2.6536,-1.2797;-3.2356,-.6009,1.4615;-.2626,-.529,-2.6381;-1.3579,1.7221,-2.038;3.0663,-.9598,-.1334; Gaussian 16 GINC-CIBELES2-082 LAMSABHI Optimization 9-agua-BF3/ CONF95 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2113,-1.5004,1.2026;-.3379,-.8712,.0531;-.8416,-1.8534,2.0801;.9251,-2.6422,.8181;1.3303,-.7763,2.7258;-2.7401,.8467,.6212;3.0965,.5581,-2.8765;-1.8546,1.6366,-1.1126;.4224,2.5763,2.1415;-1.5331,1.8223,.8029;.5629,1.1085,1.6086;2.6876,-.0751,-1.4975;1.5513,1.9967,-1.6058;.8476,2.5266,-.3127;-3.9187,-1.2113,1.1709;-2.4575,-1.1419,1.6849;-.3061,-.9872,-1.7818;.6786,-.2831,-2.7234;-.4836,2.2071,-1.8114;-1.0388,.7987,-2.3375;2.7768,-1.8807,-.1838;2.5554,-.6303,.6314;1.1009,-.5039,1.8313;-2.3289,1.6654,.2594;.2441,2.0179,1.3781;2.3599,.4715,-2.263;.904,2.6536,-1.2797;-3.2356,-.6009,1.4615;-.2626,-.529,-2.6381;-1.3579,1.7221,-2.038;3.0663,-.9598,-.1334; Optimization 9-agua-BF3/ CONF95 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 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF95/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 R32 R33 R34 1 1 1 1 2 3 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 22 2 3 4 23 17 16 23 24 28 26 24 30 25 24 25 23 25 26 31 26 27 25 27 28 28 29 29 27 30 29 30 31 23 31 1.4209 1.4153 1.4004 1.4764 1.8388 1.8092 0.9628 0.985 1.7456 0.9625 1.452 1.0538 0.9625 0.9764 1.8782 1.7144 0.9908 0.9961 1.6694 1.8472 0.9782 1.866 0.9769 0.9611 0.9737 0.9722 0.9765 1.5516 1.0253 1.5671 1.0218 0.9667 1.8898 0.977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A46 2 2 2 3 3 4 1 1 24 26 25 2 23 1 1 1 5 5 11 6 6 8 9 9 9 10 10 11 7 7 12 13 13 14 6 6 15 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 2 3 10 13 14 17 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 17 16 25 27 27 29 31 5 11 22 11 22 22 8 10 10 10 11 14 11 14 14 12 13 13 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 108.9366 109.6264 106.169 110.254 110.6456 111.1041 140.5937 115.527 163.4241 164.3188 161.9971 148.2057 157.2308 110.3807 112.98 98.5265 117.4858 112.809 102.8228 117.8296 105.6327 105.2464 118.5908 106.7606 120.044 106.2695 93.2615 110.9122 106.7106 119.1726 108.8802 106.3106 106.52 104.4834 125.6549 110.1501 106.5236 103.8112 102.0214 106.3157 104.2566 109.3473 103.0597 113.2232 110.0154 101.8584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 24 23 26 3 27 29 24 24 23 26 3 27 29 6 8 11 12 16 19 20 6 8 11 12 16 19 20 28 30 25 31 28 30 30 28 30 25 31 28 30 30 1 1 6 2 9 1 3 1 1 6 2 9 1 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.7996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.1322 177.6887 173.7654 169.2916 167.1273 176.1538 172.5767 191.2331 185.8304 182.1252 178.6613 181.4018 167.7493 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 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 5 5 5 22 22 22 8 8 10 10 6 6 10 10 25 25 24 24 24 7 7 13 13 27 27 26 26 27 27 27 25 25 2 2 13 13 14 14 17 17 18 18 31 31 31 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 10 10 10 10 10 26 26 26 26 13 13 13 13 14 14 14 14 14 17 17 27 27 27 27 29 29 29 29 22 22 22 22 22 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 17 28 28 25 25 25 25 25 25 25 25 25 28 28 28 28 30 30 30 30 24 24 25 25 25 31 31 31 31 26 26 27 27 25 25 25 27 27 29 29 30 30 30 30 30 30 30 30 23 23 23 31 31 17 17 17 16 16 16 5 11 22 5 11 22 5 11 22 29 6 15 9 10 14 9 10 14 9 10 14 15 16 15 16 19 20 19 20 6 8 9 11 14 21 22 21 22 7 12 14 19 9 10 11 13 19 18 20 8 20 8 20 8 19 8 19 1 5 11 12 21 -127.44 -6.7155 113.3778 -11.6821 -132.0206 104.6696 165.5985 31.7832 -76.1157 47.5435 -86.2718 165.8293 -75.2734 150.9113 43.0124 -137.687 -25.1515 114.1042 144.8488 16.0692 -82.304 13.8181 -114.9615 146.6653 -111.066 120.1544 21.7812 -54.3495 75.3937 -168.2663 -38.5231 -134.7624 -27.195 -18.6511 88.9163 113.7959 -11.5653 155.0116 -84.9104 27.9857 -99.5539 148.6532 129.7971 18.0042 143.2518 -94.1358 89.9446 -21.0694 -146.4021 -20.48 88.3144 -102.8266 9.6053 77.017 -33.3559 121.9978 10.4566 11.8477 -99.6935 -14.6364 92.7711 -121.4799 -14.0724 -1.5838 114.8441 -117.6236 88.9232 -31.4281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00030 0.00048 0.00058 0.00087 0.00095 0.00128 0.00206 0.00233 0.00257 0.00332 0.00416 0.00461 0.00522 0.00603 0.00658 0.00679 0.00700 0.00818 0.00910 0.01005 0.01045 0.01123 0.01190 0.01260 0.01285 0.01454 0.01505 0.01613 0.01724 0.01747 0.01817 0.01877 0.01946 0.02041 0.02085 0.02148 0.02297 0.02348 0.02500 0.02584 0.02758 0.02829 0.03185 0.03352 0.03460 0.03664 0.03810 0.03990 0.04337 0.05210 0.05697 0.06075 0.06173 0.06249 0.06701 0.06941 0.07247 0.07492 0.08158 0.09323 0.09930 0.11662 0.12988 0.20899 0.24004 0.25236 0.26094 0.28665 0.35020 0.37218 0.39489 0.39997 0.41800 0.43879 0.44885 0.45443 0.47069 0.47322 0.48326 0.48684 0.49329 0.52382 0.53536 0.53856 0.53915 0.54372 Angle between quadratic step and forces= 76.19 degrees. 1 2 3 0.00114580 0.00000203 0.00000000 0.00000257 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 R32 R33 R34 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 A60 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 2.68521 2.67456 2.64631 2.79002 3.47477 3.41891 1.81935 1.86142 3.29863 1.81879 2.74381 1.99131 1.81880 1.84507 3.54929 3.23965 1.87240 1.88229 3.15469 3.49079 1.84844 3.52630 1.84610 1.81624 1.84003 1.83713 1.84538 2.93204 1.93748 2.96133 1.93095 1.82677 3.57121 1.84625 1.90130 1.91334 1.85300 1.92429 1.93113 1.93913 2.45382 2.01633 2.85229 2.86790 2.82738 2.58668 2.74419 1.92651 1.97187 1.71961 2.05051 1.96889 1.79460 2.05651 1.84364 1.83690 2.06980 1.86332 2.09516 1.85475 1.62772 1.93578 1.86245 2.07995 1.90032 1.85547 1.85912 1.82358 2.19309 1.92248 1.85919 1.81185 1.78061 1.85556 1.81962 1.90847 1.79873 1.97612 1.92013 1.77776 3.01592 3.10899 3.10125 3.03278 2.95470 2.91692 3.07446 3.01203 3.33765 3.24335 3.17868 3.11823 3.16606 2.92778 -2.22425 -0.11721 1.97882 -0.20389 -2.30419 1.82683 2.89024 0.55472 -1.32847 0.82979 -1.50573 2.89427 -1.31377 2.63390 0.75071 -2.40309 -0.43898 1.99149 2.52809 0.28046 -1.43648 0.24117 -2.00646 2.55979 -1.93847 2.09709 0.38015 -0.94858 1.31587 -2.93680 -0.67235 -2.35205 -0.47464 -0.32552 1.55188 1.98611 -0.20185 2.70546 -1.48197 0.48844 -1.73754 2.59449 2.26539 0.31423 2.50022 -1.64298 1.56983 -0.36773 -2.55520 -0.35744 1.54138 -1.79466 0.16764 1.34420 -0.58217 2.12926 0.18250 0.20678 -1.73998 -0.25545 1.61916 -2.12023 -0.24561 -0.02764 2.00441 -2.05292 1.55200 -0.54852 -0.00001 0.00005 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 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 0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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1.86136 3.29961 1.81878 2.74445 1.99109 1.81879 1.84507 3.54904 3.23965 1.87241 1.88238 3.15407 3.49090 1.84845 3.52637 1.84612 1.81624 1.84002 1.83707 1.84538 2.93138 1.93765 2.96200 1.93079 1.82681 3.57301 1.84617 1.90130 1.91326 1.85326 1.92415 1.93103 1.93922 2.45238 2.01590 2.85310 2.86815 2.82737 2.58484 2.74229 1.92635 1.97123 1.71982 2.05055 1.96909 1.79505 2.05620 1.84346 1.83676 2.07046 1.86342 2.09556 1.85463 1.62791 1.93442 1.86261 2.08025 1.89919 1.85539 1.85934 1.82384 2.19260 1.92187 1.85908 1.81198 1.78082 1.85588 1.81959 1.90837 1.79860 1.97540 1.92038 1.77766 3.01523 3.10868 3.10093 3.03258 2.95540 2.91717 3.07434 3.01207 3.33764 3.24378 3.17878 3.11811 3.16612 2.92744 -2.22229 -0.11548 1.98076 -0.20274 -2.30285 1.82823 2.88950 0.55467 -1.32894 0.82896 -1.50587 2.89371 -1.31441 2.63395 0.75034 -2.40332 -0.44005 1.98891 2.52833 0.27986 -1.43666 0.24230 -2.00617 2.56049 -1.93806 2.09665 0.38013 -0.94556 1.31711 -2.93309 -0.67042 -2.35173 -0.47454 -0.32572 1.55147 1.99148 -0.19596 2.69942 -1.48756 0.48145 -1.73976 2.59269 2.26354 0.31281 2.49664 -1.64712 1.57355 -0.36435 -2.55203 -0.35311 1.54539 -1.79792 0.16470 1.34352 -0.58331 2.12913 0.18247 0.20654 -1.74011 -0.25537 1.61906 -2.12040 -0.24597 -0.02861 2.00345 -2.05339 1.55251 -0.54724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.005272 0.001147 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.009466e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1105.6390602451 31 31 31 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) -0.0343957726 0.000000 1.420950 0.000000 1.415316 2.308138 0.000000 1.400366 2.305829 2.310061 0.000000 2.024043 3.152067 2.508850 2.699134 0.000000 3.815455 3.007396 3.608743 5.064055 4.861263 0.000000 5.403822 4.734949 6.774349 5.348478 6.023779 6.810475 0.000000 4.412366 3.154034 4.837264 5.455448 5.540666 2.100913 5.365442 0.000000 4.188760 4.101773 4.606870 5.407080 3.522121 3.912097 6.033601 4.081313 0.000000 3.774052 3.040697 3.952239 5.096559 4.318493 1.562654 6.047265 1.951178 2.486796 0.000000 2.663669 2.674015 3.311786 3.850162 2.321511 3.457449 5.180519 3.678110 1.567833 2.356296 0.000000 3.931205 3.491594 5.330739 3.880450 4.491127 5.898992 1.571558 4.869253 5.040167 5.167811 3.944962 0.000000 4.681135 3.813849 5.842528 5.271280 5.147926 4.969722 2.464123 3.460262 3.956341 3.917375 3.478219 2.365429 0.000000 4.349557 3.617200 5.269132 5.291619 4.513889 4.070163 3.937667 2.955344 2.491349 2.721864 2.404941 3.399707 1.564569 0.000000 4.140183 3.766646 3.272172 5.063030 5.491696 2.434456 8.290058 4.193470 5.842322 3.876795 5.065401 7.214862 6.922608 6.236277 0.000000 2.735554 2.688683 1.809207 3.800524 3.945164 2.272900 7.385319 3.988676 4.725162 3.227903 3.767404 6.143075 6.062193 5.326600 1.550534 0.000000 3.072097 1.838767 3.993903 3.318718 4.800075 3.880931 3.894071 3.119289 5.349894 4.009964 4.079456 3.142418 3.519190 3.979449 4.671153 4.082940 0.000000 4.136888 3.014567 5.277345 4.262334 5.510146 4.914289 2.564586 3.563347 5.648837 4.664736 4.551511 2.362620 2.684853 3.706010 6.096116 5.477757 1.533617 0.000000 4.828369 3.601832 5.635563 5.693331 5.725118 3.586093 4.082951 1.641251 4.072147 2.843264 3.741446 3.919595 2.056024 2.029755 5.690350 5.228451 3.199404 2.895517 0.000000 4.402475 2.999133 5.156372 5.065049 5.807846 3.413267 4.177231 1.693500 5.035547 3.339838 4.270095 3.918608 2.946098 3.262507 4.964193 4.686031 2.008831 2.066185 1.602733 0.000000 2.940860 3.282725 4.268362 2.238778 3.431941 6.206661 3.646998 5.889296 5.551166 5.767270 4.129092 2.234728 4.307946 4.812814 6.863854 5.606706 3.585491 3.661108 5.476251 5.135840 0.000000 2.564866 2.960355 3.890330 2.596216 2.430823 5.497673 3.743038 5.256320 4.136743 4.770853 2.819293 2.204056 3.593679 3.711387 6.522490 5.147895 3.760193 3.859718 4.822211 4.876016 1.509025 0.000000 1.476416 2.316747 2.378329 2.372701 0.962757 4.247630 5.222419 4.688684 3.169282 3.661600 1.714351 3.712455 4.274317 3.720967 5.112058 3.618112 3.907404 4.579573 4.809344 4.863641 2.960551 1.889805 0.000000 4.167081 3.231235 4.231849 5.427316 5.043262 0.985022 6.363551 1.451963 3.455639 0.976370 3.239317 5.592946 4.317955 3.340548 3.410832 3.151145 3.910832 4.662542 2.826121 3.026475 6.232115 5.409738 4.352076 0.000000 3.522863 3.231284 4.081465 4.742744 3.286858 3.294019 5.326221 3.279314 0.962467 1.878204 0.990832 4.315106 3.257732 1.866037 5.272551 4.168614 4.395264 4.722922 3.276924 4.115635 4.904415 3.593427 2.701687 2.827751 0.000000 4.529460 3.800657 5.875181 4.609390 5.244593 5.871095 0.962464 4.521456 5.252104 5.136216 4.315622 0.996065 1.847244 3.211611 7.351525 6.434029 3.076833 1.899495 3.361850 3.415304 3.166967 3.103204 4.393209 5.456502 4.486218 0.000000 4.888590 3.967706 5.886330 5.696188 5.290603 4.489793 3.427481 2.944921 3.455875 3.311815 3.293365 3.267158 0.978150 0.976916 6.648466 5.873257 3.869362 3.280168 1.551567 2.886899 5.026786 4.142923 4.437078 3.714485 2.811384 2.801491 0.000000 3.571660 3.233154 2.771694 4.678890 4.740910 1.745562 7.762463 3.679521 4.892560 3.033809 4.168006 6.641942 6.250567 5.440714 0.961113 0.973700 4.387458 5.738897 5.115657 4.606190 6.363407 5.850244 4.353308 2.720834 4.355808 6.806712 5.936507 0.000000 3.989899 2.713829 4.934629 4.221499 5.600875 4.318906 3.538630 3.090501 5.740751 4.356981 4.625700 3.195378 3.276424 3.997027 5.323643 4.886866 0.972165 0.976531 2.866795 1.567067 4.133788 4.317513 4.672831 4.180952 4.782580 2.831798 3.651691 5.064583 0.000000 4.832059 3.483954 5.478074 5.693515 6.013523 3.122146 4.679725 1.053755 4.622511 2.848084 4.167021 4.459628 2.953980 2.913448 5.045742 4.824078 2.917586 2.939117 1.025273 1.021815 5.789134 5.289043 5.096366 2.494824 3.784713 3.929034 2.561095 4.600860 2.574318 0.000000 3.198218 3.410442 4.579320 2.884499 3.350035 6.127594 3.135195 5.649401 4.966868 5.456354 3.685031 1.669389 3.633764 4.136445 7.110193 5.818220 3.753786 3.587032 5.044480 4.980258 0.966686 0.976995 2.816163 6.012850 4.372216 2.661357 4.364230 6.510456 4.188140 5.513087 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4162,1.314,-.0871;.6259,.2843,-.6654;2.7746,.9172,-.1083;1.2463,2.5003,-.8115;1.5693,1.9815,1.8175;1.6055,-2.4968,-.0733;-3.974,1.3891,-.4644;-.4607,-2.6659,-.4138;.1935,-.9389,3.2258;.6454,-2.1785,1.1178;.3756,-.0028,1.9813;-2.491,1.7478,-.0876;-2.8445,-.4394,.741;-1.7669,-1.0565,1.6928;3.5421,-1.9669,-1.45;3.0732,-.8194,-.5186;-.6477,.0324,-1.9675;-2.1671,.1429,-1.7909;-1.9619,-2.1352,-.0155;-1.4175,-1.7564,-1.4746;-.8185,3.2117,-.3187;-.6605,2.407,.948;.94,1.4665,1.3021;.7649,-2.7779,.3564;-.0089,-.863,2.2879;-3.0937,1.0096,-.3773;-2.5419,-1.279,1.1412;3.107,-1.788,-.6119;-1.481,-.3892,-2.2378;-1.4305,-2.5247,-.8011;-1.343,2.8531,.4097; 0.5066109 0.4570925 0.3325101 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= 394 RedAO= T EigKep= 1.54D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99444365675 -1012.99444366 1 1.009877133014e+03 -4.613235124810e+03 1.484758883667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.01% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.48D+01 9.95D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.71D+00 1.72D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.28D-02 1.48D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.31D-04 7.63D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.79D-07 2.78D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.49D-10 8.58D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.11D-13 2.85D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.18D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.181 -2.176 93.728 0.730 0.094 87.648 113.600 -0.751 109.723 1.344 0.055 108.498 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10155.500S Wed Mar 13 09:05:27 2024 -24.65017 -24.64663 -24.63704 -19.18289 -19.16099 -19.15651 -19.14277 -19.14264 -19.14205 -19.14195 -19.13927 -19.13693 -6.86008 -1.20200 -1.16082 -1.15410 -1.09133 -1.05217 -1.04914 -1.03481 -1.03335 -1.03314 -1.02525 -1.02015 -1.01833 -0.58984 -0.58811 -0.57568 -0.57522 -0.57022 -0.55950 -0.55632 -0.55088 -0.54882 -0.54443 -0.53059 -0.50310 -0.50303 -0.46295 -0.45336 -0.44797 -0.43403 -0.42986 -0.42784 -0.42098 -0.41527 -0.40965 -0.40131 -0.39453 -0.38763 -0.38547 -0.37092 -0.36751 -0.35713 -0.35409 -0.34090 -0.34062 -0.33986 -0.33891 -0.33591 -0.33053 -0.02655 0.00212 0.00919 0.01573 0.03998 0.05491 0.06261 0.06761 0.07853 0.09231 0.09380 0.10413 0.11493 0.11828 0.12330 0.12598 0.12978 0.14225 0.14545 0.15102 0.15660 0.16243 0.16886 0.17525 0.17866 0.18259 0.19103 0.19875 0.19939 0.20216 0.20761 0.21177 0.21910 0.22292 0.22633 0.23048 0.23560 0.23763 0.24272 0.24863 0.25316 0.25650 0.26294 0.26613 0.26909 0.27350 0.28063 0.28481 0.29066 0.29555 0.29898 0.30201 0.31094 0.31910 0.32286 0.33435 0.33621 0.34920 0.36023 0.36581 0.37607 0.39150 0.40071 0.41032 0.42351 0.42681 0.44957 0.45132 0.46766 0.48283 0.48472 0.48775 0.49879 0.50667 0.51190 0.51841 0.53208 0.54521 0.55245 0.55998 0.56276 0.56716 0.58003 0.58522 0.59201 0.60981 0.61374 0.61543 0.62645 0.62850 0.63694 0.64823 0.66222 0.66731 0.68833 0.76705 0.92044 0.92921 0.94306 0.95458 0.96321 0.96633 0.96968 0.98346 0.98526 0.99148 1.00141 1.00501 1.01831 1.03138 1.03905 1.04266 1.05212 1.05746 1.05823 1.06406 1.07331 1.07784 1.09223 1.10857 1.11098 1.12467 1.14075 1.15613 1.19780 1.21212 1.23212 1.25144 1.25686 1.27161 1.28029 1.28760 1.29288 1.31248 1.32473 1.33080 1.33701 1.34252 1.35213 1.36159 1.38394 1.39083 1.39646 1.39972 1.40503 1.40897 1.42709 1.43880 1.44735 1.45782 1.46384 1.48015 1.48672 1.50410 1.50980 1.52313 1.53028 1.54900 1.56324 1.56588 1.57414 1.58716 1.59176 1.60427 1.61860 1.62944 1.64757 1.66564 1.67658 1.67938 1.69142 1.71305 1.72167 1.74329 1.75702 1.77349 1.80059 1.80735 1.82313 1.84448 1.85642 1.97245 2.00626 2.01664 2.02200 2.03375 2.06149 2.11995 2.12902 2.14966 2.18545 2.19499 2.20931 2.22404 2.23678 2.26607 2.27959 2.29671 2.30426 2.31526 2.34912 2.37292 2.40138 2.40660 2.44264 2.45795 2.48084 2.51617 2.53707 2.59893 2.62939 2.64134 2.66362 2.68177 2.68972 2.71198 2.71691 2.73224 2.74650 2.76587 2.82385 2.83882 2.85629 2.91530 3.04785 3.05898 3.07054 3.08808 3.10525 3.10992 3.11458 3.12474 3.13134 3.13461 3.14247 3.14825 3.15205 3.15546 3.16768 3.20753 3.21143 3.28302 3.29230 3.29983 3.30329 3.31116 3.32284 3.32883 3.34046 3.35122 3.50209 3.50816 3.64765 3.66072 3.68613 3.70086 3.71522 3.73204 3.75724 3.79161 3.80348 3.80669 3.83056 3.83605 3.83944 3.85444 3.86236 3.87874 3.88040 3.88805 3.89356 3.89572 3.90793 3.91414 3.92862 3.94521 3.96620 3.97693 4.09242 4.23568 4.25053 4.36587 4.65530 4.69019 4.94966 4.98361 4.98868 4.99223 5.00268 5.00912 5.01671 5.13534 5.19678 5.29805 5.34912 5.36598 5.38907 5.41647 5.42708 5.46098 5.48902 5.54774 5.63157 5.64091 5.64396 5.64770 5.65479 5.66699 5.68112 5.73067 5.76689 6.32684 6.35830 6.39838 6.41885 6.46198 6.49315 6.56196 6.64294 6.68593 14.56345 49.87286 49.87807 49.88112 49.89876 49.90499 49.91952 49.92826 49.94821 49.96283 66.83679 66.85540 66.86449 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 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.906060 -0.435919 -0.338393 -0.403660 0.292909 0.438678 0.314856 0.470722 0.300546 0.336594 0.399502 0.448151 0.361828 0.341201 0.279694 0.297645 0.271078 0.334089 0.406700 0.434946 0.278864 0.348000 -0.845351 -0.695511 -0.726260 -0.793742 -0.617883 -0.625919 -0.549438 -0.612764 -0.617223 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.906060 -0.435919 -0.338393 -0.403660 -0.552442 0.079762 -0.026212 -0.030735 0.085146 -0.048580 0.055729 0.699603 0.009641 0.00000 -4.64847454e-01 3.73376693e-01 8.71861156e-01 9.81810153e+01 -2.17550969e+00 9.37277351e+01 7.30243979e-01 9.35227701e-02 8.76480005e+01 -4.1122 -2.9529 -0.0003 0.0002 0.0004 4.1486 34.1479 46.4822 49.8151 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 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1466 46.4784 49.8140 61.5532 70.7528 76.7979 80.3602 93.7812 99.9235 104.2622 123.3660 154.7877 161.4538 169.3973 174.9827 180.4591 186.0685 204.0867 224.8251 234.5220 258.3680 295.5661 308.7413 318.2338 338.2169 346.5406 348.0035 364.5011 366.6956 391.9521 410.9958 425.1649 447.0960 475.0684 486.5317 501.7539 518.4122 539.0990 560.8704 590.5251 621.4723 660.2469 691.9999 704.6318 712.0008 747.6811 790.8107 814.7834 829.8328 830.9834 874.5116 896.8428 951.4234 1002.7112 1008.6039 1017.0515 1067.1790 1071.5588 1165.9358 1432.7230 1642.3694 1658.1655 1668.8382 1690.4221 1702.7409 1715.3167 1729.0056 1789.5004 1861.9624 2262.0939 2677.5835 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/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 9-agua-BF3/ CONF95 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 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1105.6390602451 31 31 31 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) -0.0343957726 0.000000 1.420950 0.000000 1.415316 2.308138 0.000000 1.400366 2.305829 2.310061 0.000000 2.024043 3.152067 2.508850 2.699134 0.000000 3.815455 3.007396 3.608743 5.064055 4.861263 0.000000 5.403822 4.734949 6.774349 5.348478 6.023779 6.810475 0.000000 4.412366 3.154034 4.837264 5.455448 5.540666 2.100913 5.365442 0.000000 4.188760 4.101773 4.606870 5.407080 3.522121 3.912097 6.033601 4.081313 0.000000 3.774052 3.040697 3.952239 5.096559 4.318493 1.562654 6.047265 1.951178 2.486796 0.000000 2.663669 2.674015 3.311786 3.850162 2.321511 3.457449 5.180519 3.678110 1.567833 2.356296 0.000000 3.931205 3.491594 5.330739 3.880450 4.491127 5.898992 1.571558 4.869253 5.040167 5.167811 3.944962 0.000000 4.681135 3.813849 5.842528 5.271280 5.147926 4.969722 2.464123 3.460262 3.956341 3.917375 3.478219 2.365429 0.000000 4.349557 3.617200 5.269132 5.291619 4.513889 4.070163 3.937667 2.955344 2.491349 2.721864 2.404941 3.399707 1.564569 0.000000 4.140183 3.766646 3.272172 5.063030 5.491696 2.434456 8.290058 4.193470 5.842322 3.876795 5.065401 7.214862 6.922608 6.236277 0.000000 2.735554 2.688683 1.809207 3.800524 3.945164 2.272900 7.385319 3.988676 4.725162 3.227903 3.767404 6.143075 6.062193 5.326600 1.550534 0.000000 3.072097 1.838767 3.993903 3.318718 4.800075 3.880931 3.894071 3.119289 5.349894 4.009964 4.079456 3.142418 3.519190 3.979449 4.671153 4.082940 0.000000 4.136888 3.014567 5.277345 4.262334 5.510146 4.914289 2.564586 3.563347 5.648837 4.664736 4.551511 2.362620 2.684853 3.706010 6.096116 5.477757 1.533617 0.000000 4.828369 3.601832 5.635563 5.693331 5.725118 3.586093 4.082951 1.641251 4.072147 2.843264 3.741446 3.919595 2.056024 2.029755 5.690350 5.228451 3.199404 2.895517 0.000000 4.402475 2.999133 5.156372 5.065049 5.807846 3.413267 4.177231 1.693500 5.035547 3.339838 4.270095 3.918608 2.946098 3.262507 4.964193 4.686031 2.008831 2.066185 1.602733 0.000000 2.940860 3.282725 4.268362 2.238778 3.431941 6.206661 3.646998 5.889296 5.551166 5.767270 4.129092 2.234728 4.307946 4.812814 6.863854 5.606706 3.585491 3.661108 5.476251 5.135840 0.000000 2.564866 2.960355 3.890330 2.596216 2.430823 5.497673 3.743038 5.256320 4.136743 4.770853 2.819293 2.204056 3.593679 3.711387 6.522490 5.147895 3.760193 3.859718 4.822211 4.876016 1.509025 0.000000 1.476416 2.316747 2.378329 2.372701 0.962757 4.247630 5.222419 4.688684 3.169282 3.661600 1.714351 3.712455 4.274317 3.720967 5.112058 3.618112 3.907404 4.579573 4.809344 4.863641 2.960551 1.889805 0.000000 4.167081 3.231235 4.231849 5.427316 5.043262 0.985022 6.363551 1.451963 3.455639 0.976370 3.239317 5.592946 4.317955 3.340548 3.410832 3.151145 3.910832 4.662542 2.826121 3.026475 6.232115 5.409738 4.352076 0.000000 3.522863 3.231284 4.081465 4.742744 3.286858 3.294019 5.326221 3.279314 0.962467 1.878204 0.990832 4.315106 3.257732 1.866037 5.272551 4.168614 4.395264 4.722922 3.276924 4.115635 4.904415 3.593427 2.701687 2.827751 0.000000 4.529460 3.800657 5.875181 4.609390 5.244593 5.871095 0.962464 4.521456 5.252104 5.136216 4.315622 0.996065 1.847244 3.211611 7.351525 6.434029 3.076833 1.899495 3.361850 3.415304 3.166967 3.103204 4.393209 5.456502 4.486218 0.000000 4.888590 3.967706 5.886330 5.696188 5.290603 4.489793 3.427481 2.944921 3.455875 3.311815 3.293365 3.267158 0.978150 0.976916 6.648466 5.873257 3.869362 3.280168 1.551567 2.886899 5.026786 4.142923 4.437078 3.714485 2.811384 2.801491 0.000000 3.571660 3.233154 2.771694 4.678890 4.740910 1.745562 7.762463 3.679521 4.892560 3.033809 4.168006 6.641942 6.250567 5.440714 0.961113 0.973700 4.387458 5.738897 5.115657 4.606190 6.363407 5.850244 4.353308 2.720834 4.355808 6.806712 5.936507 0.000000 3.989899 2.713829 4.934629 4.221499 5.600875 4.318906 3.538630 3.090501 5.740751 4.356981 4.625700 3.195378 3.276424 3.997027 5.323643 4.886866 0.972165 0.976531 2.866795 1.567067 4.133788 4.317513 4.672831 4.180952 4.782580 2.831798 3.651691 5.064583 0.000000 4.832059 3.483954 5.478074 5.693515 6.013523 3.122146 4.679725 1.053755 4.622511 2.848084 4.167021 4.459628 2.953980 2.913448 5.045742 4.824078 2.917586 2.939117 1.025273 1.021815 5.789134 5.289043 5.096366 2.494824 3.784713 3.929034 2.561095 4.600860 2.574318 0.000000 3.198218 3.410442 4.579320 2.884499 3.350035 6.127594 3.135195 5.649401 4.966868 5.456354 3.685031 1.669389 3.633764 4.136445 7.110193 5.818220 3.753786 3.587032 5.044480 4.980258 0.966686 0.976995 2.816163 6.012850 4.372216 2.661357 4.364230 6.510456 4.188140 5.513087 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4162,1.314,-.0871;.6259,.2843,-.6654;2.7746,.9172,-.1083;1.2463,2.5003,-.8115;1.5693,1.9815,1.8175;1.6055,-2.4968,-.0733;-3.974,1.3891,-.4644;-.4607,-2.6659,-.4138;.1935,-.9389,3.2258;.6454,-2.1785,1.1178;.3756,-.0028,1.9813;-2.491,1.7478,-.0876;-2.8445,-.4394,.741;-1.7669,-1.0565,1.6928;3.5421,-1.9669,-1.45;3.0732,-.8194,-.5186;-.6477,.0324,-1.9675;-2.1671,.1429,-1.7909;-1.9619,-2.1352,-.0155;-1.4175,-1.7564,-1.4746;-.8185,3.2117,-.3187;-.6605,2.407,.948;.94,1.4665,1.3021;.7649,-2.7779,.3564;-.0089,-.863,2.2879;-3.0937,1.0096,-.3773;-2.5419,-1.279,1.1412;3.107,-1.788,-.6119;-1.481,-.3892,-2.2378;-1.4305,-2.5247,-.8011;-1.343,2.8531,.4097; 0.5066109 0.4570925 0.3325101 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= 394 RedAO= T EigKep= 1.54D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99444365675 -1012.99444366 1 1.009877128842e+03 -4.613235121564e+03 1.484758884593e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT92.800S Wed Mar 13 09:05:39 2024 -24.65017 -24.64663 -24.63704 -19.18289 -19.16100 -19.15651 -19.14277 -19.14264 -19.14205 -19.14195 -19.13927 -19.13693 -6.86009 -1.20200 -1.16082 -1.15410 -1.09133 -1.05217 -1.04914 -1.03481 -1.03335 -1.03314 -1.02525 -1.02015 -1.01833 -0.58984 -0.58811 -0.57568 -0.57522 -0.57022 -0.55950 -0.55632 -0.55088 -0.54882 -0.54443 -0.53059 -0.50310 -0.50303 -0.46295 -0.45336 -0.44797 -0.43403 -0.42986 -0.42784 -0.42098 -0.41527 -0.40965 -0.40131 -0.39453 -0.38763 -0.38547 -0.37092 -0.36751 -0.35713 -0.35409 -0.34090 -0.34062 -0.33986 -0.33891 -0.33591 -0.33053 -0.02655 0.00212 0.00919 0.01573 0.03998 0.05491 0.06261 0.06761 0.07853 0.09231 0.09380 0.10413 0.11493 0.11828 0.12330 0.12598 0.12978 0.14225 0.14545 0.15102 0.15660 0.16243 0.16886 0.17525 0.17866 0.18259 0.19103 0.19875 0.19939 0.20216 0.20761 0.21177 0.21910 0.22292 0.22633 0.23048 0.23560 0.23763 0.24272 0.24863 0.25316 0.25650 0.26294 0.26613 0.26909 0.27350 0.28063 0.28481 0.29066 0.29555 0.29898 0.30201 0.31094 0.31910 0.32286 0.33435 0.33621 0.34920 0.36023 0.36581 0.37607 0.39150 0.40071 0.41032 0.42351 0.42681 0.44957 0.45132 0.46766 0.48283 0.48472 0.48775 0.49879 0.50667 0.51190 0.51841 0.53208 0.54521 0.55245 0.55998 0.56276 0.56716 0.58003 0.58522 0.59201 0.60981 0.61374 0.61543 0.62645 0.62850 0.63694 0.64823 0.66222 0.66731 0.68833 0.76705 0.92044 0.92921 0.94306 0.95458 0.96321 0.96633 0.96968 0.98346 0.98526 0.99148 1.00141 1.00501 1.01831 1.03138 1.03905 1.04266 1.05212 1.05746 1.05823 1.06406 1.07331 1.07784 1.09223 1.10857 1.11098 1.12467 1.14075 1.15613 1.19780 1.21212 1.23212 1.25144 1.25686 1.27161 1.28029 1.28760 1.29288 1.31248 1.32473 1.33080 1.33701 1.34252 1.35213 1.36159 1.38394 1.39083 1.39646 1.39972 1.40503 1.40897 1.42709 1.43880 1.44735 1.45782 1.46384 1.48015 1.48672 1.50410 1.50980 1.52313 1.53028 1.54900 1.56324 1.56588 1.57414 1.58716 1.59176 1.60427 1.61860 1.62944 1.64757 1.66564 1.67658 1.67938 1.69142 1.71305 1.72167 1.74329 1.75702 1.77349 1.80059 1.80735 1.82313 1.84448 1.85642 1.97245 2.00626 2.01664 2.02200 2.03375 2.06149 2.11995 2.12902 2.14966 2.18545 2.19499 2.20931 2.22404 2.23678 2.26607 2.27959 2.29671 2.30426 2.31526 2.34912 2.37292 2.40138 2.40660 2.44264 2.45795 2.48084 2.51617 2.53707 2.59893 2.62939 2.64134 2.66362 2.68177 2.68972 2.71198 2.71691 2.73224 2.74650 2.76587 2.82385 2.83882 2.85629 2.91530 3.04785 3.05898 3.07054 3.08808 3.10525 3.10992 3.11458 3.12474 3.13134 3.13461 3.14247 3.14825 3.15205 3.15546 3.16768 3.20753 3.21143 3.28302 3.29230 3.29983 3.30329 3.31116 3.32284 3.32883 3.34046 3.35122 3.50209 3.50816 3.64765 3.66072 3.68613 3.70086 3.71522 3.73204 3.75724 3.79161 3.80348 3.80669 3.83056 3.83605 3.83944 3.85444 3.86236 3.87874 3.88040 3.88805 3.89356 3.89572 3.90793 3.91414 3.92862 3.94521 3.96620 3.97693 4.09242 4.23568 4.25053 4.36587 4.65530 4.69019 4.94966 4.98361 4.98868 4.99223 5.00268 5.00912 5.01671 5.13534 5.19678 5.29805 5.34912 5.36598 5.38907 5.41647 5.42708 5.46098 5.48902 5.54774 5.63157 5.64091 5.64396 5.64770 5.65479 5.66699 5.68112 5.73067 5.76689 6.32684 6.35830 6.39838 6.41885 6.46198 6.49315 6.56196 6.64294 6.68593 14.56345 49.87286 49.87807 49.88113 49.89876 49.90499 49.91952 49.92826 49.94821 49.96283 66.83679 66.85540 66.86449 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 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.906059 -0.435919 -0.338393 -0.403659 0.292909 0.438678 0.314856 0.470722 0.300546 0.336594 0.399502 0.448151 0.361827 0.341201 0.279694 0.297645 0.271078 0.334089 0.406700 0.434946 0.278864 0.348000 -0.845351 -0.695511 -0.726260 -0.793742 -0.617883 -0.625918 -0.549438 -0.612765 -0.617223 -0.00000 -1.1815 0.9490 2.2161 2.6847 -76.9637 -91.2206 -72.5423 -8.8135 1.7980 3.9238 3.2785 -10.9784 7.6999 -8.8135 1.7980 3.9238 -33.2446 26.3851 49.8466 4.6428 19.0435 -31.5339 34.8657 -3.0229 -7.8049 27.5292 -1584.2518 -1758.9893 -620.2883 -154.1582 -13.1203 5.3212 5.5413 -20.1239 -20.7266 -582.8213 -396.6264 -363.2269 56.7237 18.9978 -27.8466 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-082 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF95 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9944437 RMSD=3.152e-09 Dipole=0.85758,0.521358,0.3292088 Quadrupole=3.4194599,-7.2337351,3.8142752,5.6810053,-1.9605653,5.5225973 PG=C01 [X(B1F3H18O9)] 0 0.2112641482 -1.5004373621 1.2026481002 0 -0.3378727192 -0.8711555946 0.0530607999 0 -0.841634389 -1.853368687 2.0801237154 0 0.9251137364 -2.6421652665 0.8180687212 0 1.3302861147 -0.7762734742 2.725843892 0 -2.7401221737 0.8466633119 0.6211524935 0 3.0964840252 0.5581129625 -2.8764660926 0 -1.8546372802 1.6365627563 -1.1125751088 0 0.4223662819 2.5762795771 2.1415458336 0 -1.5331060505 1.8223436619 0.8029401142 0 0.5629501365 1.108515107 1.608624589 0 2.687582541 -0.0750810695 -1.4974599096 0 1.5513081907 1.9967317221 -1.6057531012 0 0.8476020415 2.5266344152 -0.3127425585 0 -3.9186896568 -1.2113178102 1.1709427856 0 -2.4574705031 -1.1419448996 1.6849286594 0 -0.3060788304 -0.9871967813 -1.7817652315 0 0.6786441472 -0.2831443327 -2.7233666894 0 -0.4835605622 2.2071435395 -1.8113537833 0 -1.0388378641 0.7987499848 -2.3375169687 0 2.7767576083 -1.8807361477 -0.1838127295 0 2.5554289892 -0.6303079219 0.6314177482 0 1.1009323667 -0.5039266121 1.8313467026 0 -2.3288957555 1.6654000196 0.2594467086 0 0.2441250253 2.0178981425 1.3781435978 0 2.3599313387 0.4714632967 -2.2630179388 0 0.9040232686 2.6536231683 -1.2797254785 0 -3.2355521678 -0.6008736364 1.4614937831 0 -0.2625843976 -0.5289574338 -2.6380538662 0 -1.3579442208 1.7220904088 -2.0379835974 0 3.0663146108 -0.9598140446 -0.1333961902 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2113,-1.5004,1.2026;-.3379,-.8712,.0531;-.8416,-1.8534,2.0801;.9251,-2.6422,.8181;1.3303,-.7763,2.7258;-2.7401,.8467,.6212;3.0965,.5581,-2.8765;-1.8546,1.6366,-1.1126;.4224,2.5763,2.1415;-1.5331,1.8223,.8029;.5629,1.1085,1.6086;2.6876,-.0751,-1.4975;1.5513,1.9967,-1.6058;.8476,2.5266,-.3127;-3.9187,-1.2113,1.1709;-2.4575,-1.1419,1.6849;-.3061,-.9872,-1.7818;.6786,-.2831,-2.7234;-.4836,2.2071,-1.8114;-1.0388,.7987,-2.3375;2.7768,-1.8807,-.1838;2.5554,-.6303,.6314;1.1009,-.5039,1.8313;-2.3289,1.6654,.2594;.2441,2.0179,1.3781;2.3599,.4715,-2.263;.904,2.6536,-1.2797;-3.2356,-.6009,1.4615;-.2626,-.529,-2.6381;-1.3579,1.7221,-2.038;3.0663,-.9598,-.1334; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF95 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 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1105.6390602451 31 31 31 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) -0.0343957726 0.000000 1.420950 0.000000 1.415316 2.308138 0.000000 1.400366 2.305829 2.310061 0.000000 2.024043 3.152067 2.508850 2.699134 0.000000 3.815455 3.007396 3.608743 5.064055 4.861263 0.000000 5.403822 4.734949 6.774349 5.348478 6.023779 6.810475 0.000000 4.412366 3.154034 4.837264 5.455448 5.540666 2.100913 5.365442 0.000000 4.188760 4.101773 4.606870 5.407080 3.522121 3.912097 6.033601 4.081313 0.000000 3.774052 3.040697 3.952239 5.096559 4.318493 1.562654 6.047265 1.951178 2.486796 0.000000 2.663669 2.674015 3.311786 3.850162 2.321511 3.457449 5.180519 3.678110 1.567833 2.356296 0.000000 3.931205 3.491594 5.330739 3.880450 4.491127 5.898992 1.571558 4.869253 5.040167 5.167811 3.944962 0.000000 4.681135 3.813849 5.842528 5.271280 5.147926 4.969722 2.464123 3.460262 3.956341 3.917375 3.478219 2.365429 0.000000 4.349557 3.617200 5.269132 5.291619 4.513889 4.070163 3.937667 2.955344 2.491349 2.721864 2.404941 3.399707 1.564569 0.000000 4.140183 3.766646 3.272172 5.063030 5.491696 2.434456 8.290058 4.193470 5.842322 3.876795 5.065401 7.214862 6.922608 6.236277 0.000000 2.735554 2.688683 1.809207 3.800524 3.945164 2.272900 7.385319 3.988676 4.725162 3.227903 3.767404 6.143075 6.062193 5.326600 1.550534 0.000000 3.072097 1.838767 3.993903 3.318718 4.800075 3.880931 3.894071 3.119289 5.349894 4.009964 4.079456 3.142418 3.519190 3.979449 4.671153 4.082940 0.000000 4.136888 3.014567 5.277345 4.262334 5.510146 4.914289 2.564586 3.563347 5.648837 4.664736 4.551511 2.362620 2.684853 3.706010 6.096116 5.477757 1.533617 0.000000 4.828369 3.601832 5.635563 5.693331 5.725118 3.586093 4.082951 1.641251 4.072147 2.843264 3.741446 3.919595 2.056024 2.029755 5.690350 5.228451 3.199404 2.895517 0.000000 4.402475 2.999133 5.156372 5.065049 5.807846 3.413267 4.177231 1.693500 5.035547 3.339838 4.270095 3.918608 2.946098 3.262507 4.964193 4.686031 2.008831 2.066185 1.602733 0.000000 2.940860 3.282725 4.268362 2.238778 3.431941 6.206661 3.646998 5.889296 5.551166 5.767270 4.129092 2.234728 4.307946 4.812814 6.863854 5.606706 3.585491 3.661108 5.476251 5.135840 0.000000 2.564866 2.960355 3.890330 2.596216 2.430823 5.497673 3.743038 5.256320 4.136743 4.770853 2.819293 2.204056 3.593679 3.711387 6.522490 5.147895 3.760193 3.859718 4.822211 4.876016 1.509025 0.000000 1.476416 2.316747 2.378329 2.372701 0.962757 4.247630 5.222419 4.688684 3.169282 3.661600 1.714351 3.712455 4.274317 3.720967 5.112058 3.618112 3.907404 4.579573 4.809344 4.863641 2.960551 1.889805 0.000000 4.167081 3.231235 4.231849 5.427316 5.043262 0.985022 6.363551 1.451963 3.455639 0.976370 3.239317 5.592946 4.317955 3.340548 3.410832 3.151145 3.910832 4.662542 2.826121 3.026475 6.232115 5.409738 4.352076 0.000000 3.522863 3.231284 4.081465 4.742744 3.286858 3.294019 5.326221 3.279314 0.962467 1.878204 0.990832 4.315106 3.257732 1.866037 5.272551 4.168614 4.395264 4.722922 3.276924 4.115635 4.904415 3.593427 2.701687 2.827751 0.000000 4.529460 3.800657 5.875181 4.609390 5.244593 5.871095 0.962464 4.521456 5.252104 5.136216 4.315622 0.996065 1.847244 3.211611 7.351525 6.434029 3.076833 1.899495 3.361850 3.415304 3.166967 3.103204 4.393209 5.456502 4.486218 0.000000 4.888590 3.967706 5.886330 5.696188 5.290603 4.489793 3.427481 2.944921 3.455875 3.311815 3.293365 3.267158 0.978150 0.976916 6.648466 5.873257 3.869362 3.280168 1.551567 2.886899 5.026786 4.142923 4.437078 3.714485 2.811384 2.801491 0.000000 3.571660 3.233154 2.771694 4.678890 4.740910 1.745562 7.762463 3.679521 4.892560 3.033809 4.168006 6.641942 6.250567 5.440714 0.961113 0.973700 4.387458 5.738897 5.115657 4.606190 6.363407 5.850244 4.353308 2.720834 4.355808 6.806712 5.936507 0.000000 3.989899 2.713829 4.934629 4.221499 5.600875 4.318906 3.538630 3.090501 5.740751 4.356981 4.625700 3.195378 3.276424 3.997027 5.323643 4.886866 0.972165 0.976531 2.866795 1.567067 4.133788 4.317513 4.672831 4.180952 4.782580 2.831798 3.651691 5.064583 0.000000 4.832059 3.483954 5.478074 5.693515 6.013523 3.122146 4.679725 1.053755 4.622511 2.848084 4.167021 4.459628 2.953980 2.913448 5.045742 4.824078 2.917586 2.939117 1.025273 1.021815 5.789134 5.289043 5.096366 2.494824 3.784713 3.929034 2.561095 4.600860 2.574318 0.000000 3.198218 3.410442 4.579320 2.884499 3.350035 6.127594 3.135195 5.649401 4.966868 5.456354 3.685031 1.669389 3.633764 4.136445 7.110193 5.818220 3.753786 3.587032 5.044480 4.980258 0.966686 0.976995 2.816163 6.012850 4.372216 2.661357 4.364230 6.510456 4.188140 5.513087 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4162,1.314,-.0871;.6259,.2843,-.6654;2.7746,.9172,-.1083;1.2463,2.5003,-.8115;1.5693,1.9815,1.8175;1.6055,-2.4968,-.0733;-3.974,1.3891,-.4644;-.4607,-2.6659,-.4138;.1935,-.9389,3.2258;.6454,-2.1785,1.1178;.3756,-.0028,1.9813;-2.491,1.7478,-.0876;-2.8445,-.4394,.741;-1.7669,-1.0565,1.6928;3.5421,-1.9669,-1.45;3.0732,-.8194,-.5186;-.6477,.0324,-1.9675;-2.1671,.1429,-1.7909;-1.9619,-2.1352,-.0155;-1.4175,-1.7564,-1.4746;-.8185,3.2117,-.3187;-.6605,2.407,.948;.94,1.4665,1.3021;.7649,-2.7779,.3564;-.0089,-.863,2.2879;-3.0937,1.0096,-.3773;-2.5419,-1.279,1.1412;3.107,-1.788,-.6119;-1.481,-.3892,-2.2378;-1.4305,-2.5247,-.8011;-1.343,2.8531,.4097; 0.5066109 0.4570925 0.3325101 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= 394 RedAO= T EigKep= 1.54D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99444365676 -1012.99444366 1 1.009877128842e+03 -4.613235121564e+03 1.484758884593e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT4647S Wed Mar 13 09:16:43 2024 -24.65017 -24.64663 -24.63704 -19.18289 -19.16100 -19.15651 -19.14277 -19.14264 -19.14205 -19.14195 -19.13927 -19.13693 -6.86009 -1.20200 -1.16082 -1.15410 -1.09133 -1.05217 -1.04914 -1.03481 -1.03335 -1.03314 -1.02525 -1.02015 -1.01833 -0.58984 -0.58811 -0.57568 -0.57522 -0.57022 -0.55950 -0.55632 -0.55088 -0.54882 -0.54443 -0.53059 -0.50310 -0.50303 -0.46295 -0.45336 -0.44797 -0.43403 -0.42986 -0.42784 -0.42098 -0.41527 -0.40965 -0.40131 -0.39453 -0.38763 -0.38547 -0.37092 -0.36751 -0.35713 -0.35409 -0.34090 -0.34062 -0.33986 -0.33891 -0.33591 -0.33053 -0.02655 0.00212 0.00919 0.01573 0.03998 0.05491 0.06261 0.06761 0.07853 0.09231 0.09380 0.10413 0.11493 0.11828 0.12330 0.12598 0.12978 0.14225 0.14545 0.15102 0.15660 0.16243 0.16886 0.17525 0.17866 0.18259 0.19103 0.19875 0.19939 0.20216 0.20761 0.21177 0.21910 0.22292 0.22633 0.23048 0.23560 0.23763 0.24272 0.24863 0.25316 0.25650 0.26294 0.26613 0.26909 0.27350 0.28063 0.28481 0.29066 0.29555 0.29898 0.30201 0.31094 0.31910 0.32286 0.33435 0.33621 0.34920 0.36023 0.36581 0.37607 0.39150 0.40071 0.41032 0.42351 0.42681 0.44957 0.45132 0.46766 0.48283 0.48472 0.48775 0.49879 0.50667 0.51190 0.51841 0.53208 0.54521 0.55245 0.55998 0.56276 0.56716 0.58003 0.58522 0.59201 0.60981 0.61374 0.61543 0.62645 0.62850 0.63694 0.64823 0.66222 0.66731 0.68833 0.76705 0.92044 0.92921 0.94306 0.95458 0.96321 0.96633 0.96968 0.98346 0.98526 0.99148 1.00141 1.00501 1.01831 1.03138 1.03905 1.04266 1.05212 1.05746 1.05823 1.06406 1.07331 1.07784 1.09223 1.10857 1.11098 1.12467 1.14075 1.15613 1.19780 1.21212 1.23212 1.25144 1.25686 1.27161 1.28029 1.28760 1.29288 1.31248 1.32473 1.33080 1.33701 1.34252 1.35213 1.36159 1.38394 1.39083 1.39646 1.39972 1.40503 1.40897 1.42709 1.43880 1.44735 1.45782 1.46384 1.48015 1.48672 1.50410 1.50980 1.52313 1.53028 1.54900 1.56324 1.56588 1.57414 1.58716 1.59176 1.60427 1.61860 1.62944 1.64757 1.66564 1.67658 1.67938 1.69142 1.71305 1.72167 1.74329 1.75702 1.77349 1.80059 1.80735 1.82313 1.84448 1.85642 1.97245 2.00626 2.01664 2.02200 2.03375 2.06149 2.11995 2.12902 2.14966 2.18545 2.19499 2.20931 2.22404 2.23678 2.26607 2.27959 2.29671 2.30426 2.31526 2.34912 2.37292 2.40138 2.40660 2.44264 2.45795 2.48084 2.51617 2.53707 2.59893 2.62939 2.64134 2.66362 2.68177 2.68972 2.71198 2.71691 2.73224 2.74650 2.76587 2.82385 2.83882 2.85629 2.91530 3.04785 3.05898 3.07054 3.08808 3.10525 3.10992 3.11458 3.12474 3.13134 3.13461 3.14247 3.14825 3.15205 3.15546 3.16768 3.20753 3.21143 3.28302 3.29230 3.29983 3.30329 3.31116 3.32284 3.32883 3.34046 3.35122 3.50209 3.50816 3.64765 3.66072 3.68613 3.70086 3.71522 3.73204 3.75724 3.79161 3.80348 3.80669 3.83056 3.83605 3.83944 3.85444 3.86236 3.87874 3.88040 3.88805 3.89356 3.89572 3.90793 3.91414 3.92862 3.94521 3.96620 3.97693 4.09242 4.23568 4.25053 4.36587 4.65530 4.69019 4.94966 4.98361 4.98868 4.99223 5.00268 5.00912 5.01671 5.13534 5.19678 5.29805 5.34912 5.36598 5.38907 5.41647 5.42708 5.46098 5.48902 5.54774 5.63157 5.64091 5.64396 5.64770 5.65479 5.66699 5.68112 5.73067 5.76689 6.32684 6.35830 6.39838 6.41885 6.46198 6.49315 6.56196 6.64294 6.68593 14.56345 49.87286 49.87807 49.88113 49.89876 49.90499 49.91952 49.92826 49.94821 49.96283 66.83679 66.85540 66.86449 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 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.906059 -0.435919 -0.338393 -0.403659 0.292909 0.438678 0.314856 0.470722 0.300546 0.336594 0.399502 0.448151 0.361827 0.341201 0.279694 0.297645 0.271078 0.334089 0.406700 0.434946 0.278864 0.348000 -0.845351 -0.695511 -0.726260 -0.793742 -0.617883 -0.625918 -0.549438 -0.612765 -0.617223 -0.00000 -1.1815 0.9490 2.2161 2.6847 -76.9637 -91.2206 -72.5423 -8.8135 1.7980 3.9238 3.2785 -10.9784 7.6999 -8.8135 1.7980 3.9238 -33.2446 26.3851 49.8466 4.6428 19.0435 -31.5339 34.8657 -3.0229 -7.8049 27.5292 -1584.2518 -1758.9893 -620.2883 -154.1582 -13.1203 5.3212 5.5413 -20.1239 -20.7266 -582.8213 -396.6264 -363.2269 56.7237 18.9978 -27.8466 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-082 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF95 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9944437 RMSD=3.152e-09 Dipole=0.85758,0.521358,0.3292088 Quadrupole=3.4194599,-7.2337351,3.8142752,5.6810053,-1.9605653,5.5225973 PG=C01 [X(B1F3H18O9)] 0 0.2112641482 -1.5004373621 1.2026481002 0 -0.3378727192 -0.8711555946 0.0530607999 0 -0.841634389 -1.853368687 2.0801237154 0 0.9251137364 -2.6421652665 0.8180687212 0 1.3302861147 -0.7762734742 2.725843892 0 -2.7401221737 0.8466633119 0.6211524935 0 3.0964840252 0.5581129625 -2.8764660926 0 -1.8546372802 1.6365627563 -1.1125751088 0 0.4223662819 2.5762795771 2.1415458336 0 -1.5331060505 1.8223436619 0.8029401142 0 0.5629501365 1.108515107 1.608624589 0 2.687582541 -0.0750810695 -1.4974599096 0 1.5513081907 1.9967317221 -1.6057531012 0 0.8476020415 2.5266344152 -0.3127425585 0 -3.9186896568 -1.2113178102 1.1709427856 0 -2.4574705031 -1.1419448996 1.6849286594 0 -0.3060788304 -0.9871967813 -1.7817652315 0 0.6786441472 -0.2831443327 -2.7233666894 0 -0.4835605622 2.2071435395 -1.8113537833 0 -1.0388378641 0.7987499848 -2.3375169687 0 2.7767576083 -1.8807361477 -0.1838127295 0 2.5554289892 -0.6303079219 0.6314177482 0 1.1009323667 -0.5039266121 1.8313467026 0 -2.3288957555 1.6654000196 0.2594467086 0 0.2441250253 2.0178981425 1.3781435978 0 2.3599313387 0.4714632967 -2.2630179388 0 0.9040232686 2.6536231683 -1.2797254785 0 -3.2355521678 -0.6008736364 1.4614937831 0 -0.2625843976 -0.5289574338 -2.6380538662 0 -1.3579442208 1.7220904088 -2.0379835974 0 3.0663146108 -0.9598140446 -0.1333961902 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2113,-1.5004,1.2026;-.3379,-.8712,.0531;-.8416,-1.8534,2.0801;.9251,-2.6422,.8181;1.3303,-.7763,2.7258;-2.7401,.8467,.6212;3.0965,.5581,-2.8765;-1.8546,1.6366,-1.1126;.4224,2.5763,2.1415;-1.5331,1.8223,.8029;.5629,1.1085,1.6086;2.6876,-.0751,-1.4975;1.5513,1.9967,-1.6058;.8476,2.5266,-.3127;-3.9187,-1.2113,1.1709;-2.4575,-1.1419,1.6849;-.3061,-.9872,-1.7818;.6786,-.2831,-2.7234;-.4836,2.2071,-1.8114;-1.0388,.7987,-2.3375;2.7768,-1.8807,-.1838;2.5554,-.6303,.6314;1.1009,-.5039,1.8313;-2.3289,1.6654,.2594;.2441,2.0179,1.3781;2.3599,.4715,-2.263;.904,2.6536,-1.2797;-3.2356,-.6009,1.4615;-.2626,-.529,-2.6381;-1.3579,1.7221,-2.038;3.0663,-.9598,-.1334; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/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 9-agua-BF3/ CONF95 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 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1105.6390602451 31 31 31 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) -0.0343957726 0.000000 1.420950 0.000000 1.415316 2.308138 0.000000 1.400366 2.305829 2.310061 0.000000 2.024043 3.152067 2.508850 2.699134 0.000000 3.815455 3.007396 3.608743 5.064055 4.861263 0.000000 5.403822 4.734949 6.774349 5.348478 6.023779 6.810475 0.000000 4.412366 3.154034 4.837264 5.455448 5.540666 2.100913 5.365442 0.000000 4.188760 4.101773 4.606870 5.407080 3.522121 3.912097 6.033601 4.081313 0.000000 3.774052 3.040697 3.952239 5.096559 4.318493 1.562654 6.047265 1.951178 2.486796 0.000000 2.663669 2.674015 3.311786 3.850162 2.321511 3.457449 5.180519 3.678110 1.567833 2.356296 0.000000 3.931205 3.491594 5.330739 3.880450 4.491127 5.898992 1.571558 4.869253 5.040167 5.167811 3.944962 0.000000 4.681135 3.813849 5.842528 5.271280 5.147926 4.969722 2.464123 3.460262 3.956341 3.917375 3.478219 2.365429 0.000000 4.349557 3.617200 5.269132 5.291619 4.513889 4.070163 3.937667 2.955344 2.491349 2.721864 2.404941 3.399707 1.564569 0.000000 4.140183 3.766646 3.272172 5.063030 5.491696 2.434456 8.290058 4.193470 5.842322 3.876795 5.065401 7.214862 6.922608 6.236277 0.000000 2.735554 2.688683 1.809207 3.800524 3.945164 2.272900 7.385319 3.988676 4.725162 3.227903 3.767404 6.143075 6.062193 5.326600 1.550534 0.000000 3.072097 1.838767 3.993903 3.318718 4.800075 3.880931 3.894071 3.119289 5.349894 4.009964 4.079456 3.142418 3.519190 3.979449 4.671153 4.082940 0.000000 4.136888 3.014567 5.277345 4.262334 5.510146 4.914289 2.564586 3.563347 5.648837 4.664736 4.551511 2.362620 2.684853 3.706010 6.096116 5.477757 1.533617 0.000000 4.828369 3.601832 5.635563 5.693331 5.725118 3.586093 4.082951 1.641251 4.072147 2.843264 3.741446 3.919595 2.056024 2.029755 5.690350 5.228451 3.199404 2.895517 0.000000 4.402475 2.999133 5.156372 5.065049 5.807846 3.413267 4.177231 1.693500 5.035547 3.339838 4.270095 3.918608 2.946098 3.262507 4.964193 4.686031 2.008831 2.066185 1.602733 0.000000 2.940860 3.282725 4.268362 2.238778 3.431941 6.206661 3.646998 5.889296 5.551166 5.767270 4.129092 2.234728 4.307946 4.812814 6.863854 5.606706 3.585491 3.661108 5.476251 5.135840 0.000000 2.564866 2.960355 3.890330 2.596216 2.430823 5.497673 3.743038 5.256320 4.136743 4.770853 2.819293 2.204056 3.593679 3.711387 6.522490 5.147895 3.760193 3.859718 4.822211 4.876016 1.509025 0.000000 1.476416 2.316747 2.378329 2.372701 0.962757 4.247630 5.222419 4.688684 3.169282 3.661600 1.714351 3.712455 4.274317 3.720967 5.112058 3.618112 3.907404 4.579573 4.809344 4.863641 2.960551 1.889805 0.000000 4.167081 3.231235 4.231849 5.427316 5.043262 0.985022 6.363551 1.451963 3.455639 0.976370 3.239317 5.592946 4.317955 3.340548 3.410832 3.151145 3.910832 4.662542 2.826121 3.026475 6.232115 5.409738 4.352076 0.000000 3.522863 3.231284 4.081465 4.742744 3.286858 3.294019 5.326221 3.279314 0.962467 1.878204 0.990832 4.315106 3.257732 1.866037 5.272551 4.168614 4.395264 4.722922 3.276924 4.115635 4.904415 3.593427 2.701687 2.827751 0.000000 4.529460 3.800657 5.875181 4.609390 5.244593 5.871095 0.962464 4.521456 5.252104 5.136216 4.315622 0.996065 1.847244 3.211611 7.351525 6.434029 3.076833 1.899495 3.361850 3.415304 3.166967 3.103204 4.393209 5.456502 4.486218 0.000000 4.888590 3.967706 5.886330 5.696188 5.290603 4.489793 3.427481 2.944921 3.455875 3.311815 3.293365 3.267158 0.978150 0.976916 6.648466 5.873257 3.869362 3.280168 1.551567 2.886899 5.026786 4.142923 4.437078 3.714485 2.811384 2.801491 0.000000 3.571660 3.233154 2.771694 4.678890 4.740910 1.745562 7.762463 3.679521 4.892560 3.033809 4.168006 6.641942 6.250567 5.440714 0.961113 0.973700 4.387458 5.738897 5.115657 4.606190 6.363407 5.850244 4.353308 2.720834 4.355808 6.806712 5.936507 0.000000 3.989899 2.713829 4.934629 4.221499 5.600875 4.318906 3.538630 3.090501 5.740751 4.356981 4.625700 3.195378 3.276424 3.997027 5.323643 4.886866 0.972165 0.976531 2.866795 1.567067 4.133788 4.317513 4.672831 4.180952 4.782580 2.831798 3.651691 5.064583 0.000000 4.832059 3.483954 5.478074 5.693515 6.013523 3.122146 4.679725 1.053755 4.622511 2.848084 4.167021 4.459628 2.953980 2.913448 5.045742 4.824078 2.917586 2.939117 1.025273 1.021815 5.789134 5.289043 5.096366 2.494824 3.784713 3.929034 2.561095 4.600860 2.574318 0.000000 3.198218 3.410442 4.579320 2.884499 3.350035 6.127594 3.135195 5.649401 4.966868 5.456354 3.685031 1.669389 3.633764 4.136445 7.110193 5.818220 3.753786 3.587032 5.044480 4.980258 0.966686 0.976995 2.816163 6.012850 4.372216 2.661357 4.364230 6.510456 4.188140 5.513087 0.000000 BF3H18O9 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4162,1.314,-.0871;.6259,.2843,-.6654;2.7746,.9172,-.1083;1.2463,2.5003,-.8115;1.5693,1.9815,1.8175;1.6055,-2.4968,-.0733;-3.974,1.3891,-.4644;-.4607,-2.6659,-.4138;.1935,-.9389,3.2258;.6454,-2.1785,1.1178;.3756,-.0028,1.9813;-2.491,1.7478,-.0876;-2.8445,-.4394,.741;-1.7669,-1.0565,1.6928;3.5421,-1.9669,-1.45;3.0732,-.8194,-.5186;-.6477,.0324,-1.9675;-2.1671,.1429,-1.7909;-1.9619,-2.1352,-.0155;-1.4175,-1.7564,-1.4746;-.8185,3.2117,-.3187;-.6605,2.407,.948;.94,1.4665,1.3021;.7649,-2.7779,.3564;-.0089,-.863,2.2879;-3.0937,1.0096,-.3773;-2.5419,-1.279,1.1412;3.107,-1.788,-.6119;-1.481,-.3892,-2.2378;-1.4305,-2.5247,-.8011;-1.343,2.8531,.4097; 0.5066109 0.4570925 0.3325101 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= 669 RedAO= T EigKep= 4.10D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00160677370 -1013.04374989674 -0.042143123044 -1013.04396409996 -0.000214203217 -1013.04426825142 -0.000304151466 -1013.04428653806 -0.000018286637 -1013.04428791156 -0.000001373502 -1013.04428803871 -0.000000127147 -1013.04428805602 -0.000000017310 -1013.04428805613 -0.000000000113 -1013.04428805630 -0.000000000167 -1013.04428806 10 1.009728329902e+03 -4.613515393091e+03 1.485138110660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3201.700S Wed Mar 13 09:23:25 2024 -24.64551 -24.64302 -24.63316 -19.18216 -19.15868 -19.15409 -19.14168 -19.14133 -19.14033 -19.13787 -19.13758 -19.13666 -6.84755 -1.19594 -1.15557 -1.14885 -1.08938 -1.04902 -1.04603 -1.03243 -1.03085 -1.02996 -1.02254 -1.01672 -1.01506 -0.58764 -0.58313 -0.57381 -0.57184 -0.56688 -0.55717 -0.55354 -0.54849 -0.54630 -0.54113 -0.52575 -0.49824 -0.49789 -0.46136 -0.45126 -0.44638 -0.43154 -0.42882 -0.42566 -0.41926 -0.41306 -0.40771 -0.39980 -0.39222 -0.38622 -0.38285 -0.36817 -0.36460 -0.35530 -0.35237 -0.34060 -0.34038 -0.33944 -0.33753 -0.33295 -0.33037 -0.02539 0.00238 0.00927 0.01581 0.03991 0.05422 0.06163 0.06645 0.07743 0.09177 0.09356 0.10352 0.11396 0.11685 0.12206 0.12449 0.12762 0.14140 0.14392 0.14936 0.15487 0.16057 0.16605 0.17308 0.17634 0.17770 0.18678 0.19567 0.19655 0.19993 0.20295 0.20866 0.21540 0.21706 0.22398 0.22693 0.23029 0.23686 0.23822 0.24324 0.24790 0.25348 0.25771 0.26254 0.26773 0.27114 0.27398 0.27764 0.28314 0.28692 0.29205 0.29554 0.30058 0.30937 0.31653 0.31813 0.32427 0.33726 0.34850 0.35602 0.36650 0.38194 0.38440 0.39068 0.40673 0.40976 0.41580 0.42932 0.43538 0.44403 0.45025 0.45943 0.46634 0.46848 0.48016 0.48527 0.48978 0.49542 0.50572 0.51194 0.51729 0.52327 0.52642 0.53529 0.54081 0.54570 0.55145 0.55677 0.57279 0.57585 0.58406 0.59037 0.59285 0.60792 0.61184 0.61909 0.63085 0.63547 0.64282 0.64396 0.66126 0.67406 0.69100 0.70382 0.70898 0.71986 0.73005 0.73530 0.75141 0.75900 0.76523 0.78272 0.79037 0.79593 0.80739 0.81350 0.82579 0.82842 0.83542 0.84342 0.85567 0.86135 0.87285 0.88179 0.88892 0.90084 0.90670 0.91366 0.91623 0.92031 0.92768 0.93358 0.93482 0.94644 0.95607 0.96010 0.96306 0.97004 0.97409 0.97976 0.98770 0.99072 1.00259 1.00938 1.02318 1.02681 1.03132 1.03943 1.04625 1.04897 1.05873 1.06445 1.06937 1.07636 1.07867 1.08511 1.09459 1.09958 1.11126 1.11576 1.12247 1.13023 1.13545 1.14725 1.15204 1.15899 1.17458 1.18501 1.18689 1.19730 1.20224 1.21146 1.21413 1.22546 1.23650 1.24113 1.24411 1.25897 1.27169 1.27485 1.30019 1.30058 1.30206 1.32044 1.32379 1.33260 1.33394 1.34318 1.34989 1.36039 1.36983 1.37386 1.37588 1.39801 1.40434 1.41633 1.42041 1.42867 1.43546 1.44170 1.44410 1.45491 1.46012 1.47238 1.48301 1.48855 1.50605 1.51017 1.52079 1.53181 1.53454 1.54086 1.55682 1.56497 1.57648 1.58529 1.58946 1.60150 1.60568 1.61240 1.61807 1.62978 1.64707 1.64987 1.66826 1.68110 1.69618 1.70771 1.71143 1.73344 1.74287 1.77137 1.77772 1.78804 1.79207 1.80622 1.81586 1.83048 1.84754 1.86306 1.87606 1.90343 1.92351 1.94105 1.97244 1.98914 2.01028 2.04078 2.04942 2.06572 2.07469 2.09356 2.11591 2.13350 2.15985 2.16817 2.18411 2.19520 2.21929 2.22972 2.23988 2.25289 2.28577 2.30644 2.31122 2.35534 2.37459 2.41862 2.52446 2.58714 2.62275 2.66791 2.69039 2.69991 2.71484 2.71961 2.73823 2.75537 2.77127 2.77597 2.80103 2.80691 2.81513 2.83448 2.84948 2.85384 2.89250 2.91218 2.96050 2.97376 2.99268 3.00367 3.01912 3.05133 3.09938 3.13011 3.15876 3.17566 3.19534 3.22235 3.23894 3.24469 3.26164 3.26664 3.27923 3.28772 3.29852 3.30489 3.32787 3.34474 3.35411 3.36366 3.36609 3.38345 3.38820 3.40046 3.40292 3.41468 3.42575 3.43185 3.44923 3.45489 3.47373 3.48092 3.48420 3.48852 3.49284 3.50580 3.51228 3.51874 3.53615 3.54581 3.55131 3.56261 3.57777 3.58488 3.60826 3.62919 3.66469 3.74090 3.79696 3.80008 3.82262 3.88071 3.89704 3.91053 3.93418 3.95346 3.96837 3.99441 4.00582 4.01009 4.04398 4.05646 4.08472 4.10304 4.10683 4.12862 4.15125 4.15297 4.16374 4.18234 4.19577 4.21268 4.21896 4.26015 4.27039 4.28544 4.31118 4.31841 4.33112 4.34415 4.34639 4.35507 4.37589 4.39143 4.41584 4.61885 4.62146 4.62473 4.63229 4.64149 4.66262 4.67133 4.68378 4.69066 4.70426 4.71028 4.72745 4.73735 4.74576 4.76533 4.78261 4.79255 4.81011 4.82069 4.82784 4.84792 4.85511 4.86600 4.87509 4.87836 4.90344 4.92680 4.94867 4.96338 4.97658 4.98484 5.01906 5.02886 5.04414 5.05262 5.06299 5.08779 5.09114 5.09841 5.11199 5.12279 5.14090 5.14732 5.15470 5.16662 5.17347 5.17997 5.19571 5.20847 5.21679 5.23481 5.24714 5.25375 5.26772 5.27518 5.28276 5.28860 5.30164 5.31882 5.33261 5.33898 5.35194 5.36071 5.36793 5.37976 5.38412 5.39188 5.39612 5.40464 5.42914 5.43139 5.44297 5.44725 5.47303 5.47984 5.48952 5.51521 5.52439 5.53308 5.53928 5.54300 5.54733 5.55336 5.56526 5.57716 5.58314 5.59139 5.60419 5.61042 5.61379 5.62297 5.64168 5.65295 5.68424 5.70840 5.72244 5.72797 5.74966 5.75395 5.77496 5.79183 5.80782 5.83211 5.83812 5.89439 5.89489 5.90852 5.91867 5.94487 6.10510 6.43824 6.49236 6.52059 6.54755 6.59253 6.62468 6.65152 6.65972 6.66262 6.67057 6.67210 6.71011 6.71864 6.74285 6.76741 6.77867 6.82985 6.87203 6.88612 6.91547 6.93700 6.94242 6.95312 6.96090 6.98376 6.99302 7.00736 7.00819 7.01862 7.02568 7.03357 7.05131 7.06862 7.08236 7.10186 7.12091 7.13534 7.16236 7.18094 7.25731 7.36157 7.37762 7.40410 7.45985 7.48027 7.67360 8.04979 8.08276 14.35432 14.35762 14.36066 14.36365 14.37811 14.38467 14.39298 14.40038 14.40162 14.40940 14.41416 14.41571 14.42156 14.42574 14.43054 14.43711 14.44355 14.44533 14.45106 14.45965 14.46084 14.46584 14.47980 14.49395 14.50081 14.50584 14.58770 14.64195 14.65091 14.65533 14.66571 14.67228 14.67552 14.68282 14.69382 14.80737 14.89148 14.97527 15.02280 15.03251 15.04201 15.04752 15.07174 15.07481 15.08747 16.02595 19.35613 19.37236 19.37608 19.38264 19.39162 19.40993 19.44277 19.44939 19.46708 19.49366 19.52632 19.54547 19.60188 19.63327 19.69012 50.00127 50.00736 50.01678 50.02422 50.03233 50.04975 50.05830 50.09034 50.15549 66.99732 67.07692 67.08818 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 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.171754 -0.392647 -0.425920 -0.451093 0.251537 0.456420 0.270218 0.580107 0.268837 0.351303 0.485943 0.505309 0.364678 0.351780 0.232499 0.326692 0.289919 0.319822 0.479311 0.495624 0.285139 0.383333 -1.011446 -0.766757 -0.730096 -0.758282 -0.694372 -0.608416 -0.612032 -0.729247 -0.689918 -0.00000 -1.3271 0.5890 2.1309 2.5785 -76.2463 -89.5562 -72.1135 -8.3943 1.9295 3.8929 3.0590 -10.2509 7.1918 -8.3943 1.9295 3.8929 -33.9572 22.3527 47.2996 3.9759 17.2027 -30.3925 33.0812 -3.7694 -7.5089 26.4679 -1577.2856 -1734.7397 -615.8284 -148.4092 -11.8093 4.3405 6.5119 -17.7078 -19.6611 -573.8587 -394.9033 -360.9294 54.7066 18.0928 -25.1264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-082 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF95 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0442881 RMSD=2.303e-09 Dipole=0.7707259,0.6149024,0.238802 Quadrupole=3.3120635,-7.0633895,3.751326,5.2475069,-1.8042599,5.2008523 PG=C01 [X(B1F3H18O9)] 0 0.2112641482 -1.5004373621 1.2026481002 0 -0.3378727192 -0.8711555946 0.0530607999 0 -0.841634389 -1.853368687 2.0801237154 0 0.9251137364 -2.6421652665 0.8180687212 0 1.3302861147 -0.7762734742 2.725843892 0 -2.7401221737 0.8466633119 0.6211524935 0 3.0964840252 0.5581129625 -2.8764660926 0 -1.8546372802 1.6365627563 -1.1125751088 0 0.4223662819 2.5762795771 2.1415458336 0 -1.5331060505 1.8223436619 0.8029401142 0 0.5629501365 1.108515107 1.608624589 0 2.687582541 -0.0750810695 -1.4974599096 0 1.5513081907 1.9967317221 -1.6057531012 0 0.8476020415 2.5266344152 -0.3127425585 0 -3.9186896568 -1.2113178102 1.1709427856 0 -2.4574705031 -1.1419448996 1.6849286594 0 -0.3060788304 -0.9871967813 -1.7817652315 0 0.6786441472 -0.2831443327 -2.7233666894 0 -0.4835605622 2.2071435395 -1.8113537833 0 -1.0388378641 0.7987499848 -2.3375169687 0 2.7767576083 -1.8807361477 -0.1838127295 0 2.5554289892 -0.6303079219 0.6314177482 0 1.1009323667 -0.5039266121 1.8313467026 0 -2.3288957555 1.6654000196 0.2594467086 0 0.2441250253 2.0178981425 1.3781435978 0 2.3599313387 0.4714632967 -2.2630179388 0 0.9040232686 2.6536231683 -1.2797254785 0 -3.2355521678 -0.6008736364 1.4614937831 0 -0.2625843976 -0.5289574338 -2.6380538662 0 -1.3579442208 1.7220904088 -2.0379835974 0 3.0663146108 -0.9598140446 -0.1333961902