Gaussian 16 GINC-CIBELES16 LAMSABHI Optimization 9-agua-BF3/ CONF208 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:.7328,-1.5468,.7275;-.3092,-.5994,.6739;.7729,-2.141,1.9728;.4848,-2.5457,-.2591;2.7027,-1.4386,.2748;-.6238,-.4082,-2.7099;1.1559,1.8507,-.8509;-1.1555,1.1255,-2.3332;-2.9906,-1.0624,-1.0071;.4902,.7649,-2.2923;-2.2723,-.615,.2512;1.7996,.4373,-.8115;-1.0422,-2.5987,-2.9849;-.5471,-2.2216,-1.5601;.8112,1.5105,2.718;-.6739,1.1584,2.5493;-.0833,2.4928,1.0582;.0468,3.7832,.1732;-2.545,1.1181,-1.0318;-1.4919,2.2822,-.8679;2.3119,.1691,1.9553;2.1525,-.1109,3.4434;1.9708,-.8315,.4112;-.3927,.556,-2.828;-3.0316,-.4054,-.3055;1.5614,1.1675,-1.4212;-1.1008,-1.921,-2.3082;-.0743,1.9087,2.5461;-.0778,2.8336,.1153;-2.0527,1.8158,-1.5231;2.2774,.6104,2.8218; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121558/Gau-268785.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121558/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF20 #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/ CONF208 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 1 1 1 1 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 14 23 24 27 26 29 24 30 25 24 26 25 23 26 27 27 28 31 28 28 29 29 25 30 29 30 23 31 31 1.4093 1.3804 1.4258 1.4644 1.6919 0.9607 0.9985 1.6363 0.978 1.8497 1.0728 1.3921 0.9621 1.0536 1.4382 0.9646 1.7703 0.9806 0.9594 0.9781 0.986 1.7236 0.9605 1.5984 1.0027 0.9595 1.7565 0.9852 1.8084 0.9805 1.8713 0.973 0.9603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 26 25 29 1 1 1 5 5 12 6 6 8 9 9 11 7 7 10 6 6 13 15 15 16 7 7 7 17 17 18 8 8 19 15 15 21 1 1 1 1 1 1 4 7 19 20 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 14 29 30 30 5 12 21 12 21 21 8 10 10 11 19 19 10 12 12 13 14 14 16 17 17 17 18 20 18 20 20 19 20 20 21 22 22 110.1981 108.4273 106.7657 109.1268 112.3726 109.8604 120.2608 162.2428 163.5166 162.8637 111.4785 114.68 103.7101 115.3766 108.4235 101.7903 107.0613 108.98 104.8331 103.8283 106.2018 102.0653 103.8784 104.9731 110.4311 117.5254 107.8689 106.7267 104.1561 108.357 106.5611 108.3174 118.0867 94.3322 106.2832 113.7847 115.857 105.1331 104.8413 106.8235 102.3253 108.6995 103.9077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 24 24 23 4 28 28 23 24 24 24 23 4 28 28 23 6 8 10 12 14 15 17 21 6 8 10 12 14 15 17 21 27 30 26 26 27 31 29 31 27 30 26 26 27 31 29 31 2 1 1 6 7 2 1 16 2 1 1 6 7 2 1 16 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.0509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.2562 178.6781 176.2055 172.9135 170.1856 178.3429 168.7413 175.1693 177.3844 189.5246 170.8881 179.6058 179.6824 180.3189 171.6355 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 2 3 23 2 2 2 3 3 3 4 4 4 1 1 19 1 1 5 5 21 21 1 1 5 5 12 12 6 6 8 8 8 8 10 10 29 29 26 26 26 6 6 10 10 15 15 15 16 16 16 16 16 17 17 30 30 25 25 30 30 30 29 29 1 1 1 1 1 1 1 1 1 1 1 1 4 4 11 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 7 7 7 7 24 24 24 24 28 28 28 28 28 28 28 28 28 28 19 19 19 19 20 20 20 20 20 4 4 4 23 23 23 23 23 23 23 23 23 27 27 25 26 26 26 26 26 26 31 31 31 31 31 31 26 26 26 26 27 27 27 27 26 26 29 29 29 30 30 30 30 29 29 29 29 29 29 31 31 31 31 25 25 30 30 29 29 29 30 30 14 14 14 5 12 21 5 12 21 5 12 21 6 13 9 7 10 7 10 7 10 15 22 15 22 15 22 7 12 7 12 13 14 13 14 10 12 17 18 20 19 20 19 20 7 18 20 7 18 20 21 22 21 22 9 11 8 20 7 17 18 8 19 20.351 140.4001 -95.9845 -169.8734 -36.4283 73.6663 69.1992 -157.3557 -47.2611 -52.4971 80.948 -168.9574 41.9621 168.2319 110.2706 77.1213 -31.3775 -150.7764 100.7248 -32.624 -141.1229 -61.3253 48.9415 -178.6402 -68.3733 56.9051 167.1719 -119.0667 -8.5633 -6.6064 103.897 138.8965 -99.2418 -110.6616 11.2001 28.5451 -87.45 92.7577 -146.4824 -24.0581 7.8977 118.9071 -105.7886 5.2209 26.277 -101.5253 129.168 -84.9552 147.2425 17.9359 68.5676 -39.4506 -41.8931 -149.9113 -51.7064 56.7526 17.4171 -93.6204 5.3272 -106.8717 129.4797 -9.1565 102.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1107.4195729745 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= 1.78D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 31 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00177 0.00283 0.00338 0.00411 0.00480 0.00532 0.00768 0.00809 0.00933 0.01447 0.01641 0.01763 0.01944 0.02310 0.02355 0.02560 0.02705 0.02953 0.03340 0.03422 0.03683 0.03735 0.03998 0.04286 0.04449 0.04595 0.04750 0.05206 0.05414 0.05633 0.05754 0.06023 0.06058 0.06430 0.06587 0.06683 0.06825 0.07254 0.07429 0.07614 0.07898 0.08254 0.08302 0.08467 0.08823 0.09076 0.09400 0.09929 0.10218 0.10705 0.11723 0.11949 0.12158 0.13157 0.14007 0.14289 0.15858 0.16319 0.17199 0.18866 0.19476 0.20792 0.31249 0.33356 0.35808 0.40107 0.42822 0.44130 0.45898 0.46956 0.47476 0.47921 0.49336 0.49593 0.50516 0.50799 0.51926 0.53159 0.55042 0.55305 0.55324 0.55566 0.55603 0.55922 0.57733 1.26775 -1.44986745e-07 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.71101 2.60815 2.71736 2.77138 3.16766 1.81998 1.87843 3.18907 1.85052 3.49705 2.01595 2.68692 1.82927 1.99334 2.73290 1.83300 3.30934 1.86146 1.81905 1.85742 1.85556 3.39996 1.82956 3.07003 1.89700 1.81879 3.35401 1.86434 3.47684 1.85230 3.49379 1.84730 1.81859 1.92857 1.87507 1.86192 1.91574 1.96255 1.91739 2.23079 2.80609 2.78419 2.81190 1.92597 2.04306 1.87396 1.97915 1.88584 1.73728 1.87445 1.89807 1.80888 1.80478 1.87958 1.86536 1.85146 1.85798 1.95851 2.13002 1.90314 1.86841 1.79325 1.95412 1.84317 1.75938 2.14725 1.64403 1.86715 1.93275 2.08318 1.79797 1.85662 1.86692 1.74754 2.03253 1.84202 2.97582 3.00156 3.13677 3.06341 2.97902 2.81830 2.98118 2.93146 3.05452 3.08933 3.31995 3.10488 3.20066 3.06996 3.11772 3.19959 0.46152 2.55922 -1.55741 -2.99748 -0.69913 1.23432 1.16885 -2.81598 -0.88253 -0.97024 1.32811 -3.02162 0.76920 3.11473 1.98099 1.41263 -0.58070 -2.61075 1.67910 -0.59580 -2.58913 -1.06108 1.01789 3.12330 -1.08092 1.04598 3.12495 -2.17792 -0.18786 -0.21910 1.77096 2.26692 -1.79424 -2.12400 0.09802 0.55047 -1.53863 1.56673 -2.64651 -0.38897 0.24080 2.17646 -1.73098 0.20468 0.79222 -1.47236 2.47597 -1.11501 2.90359 0.56874 0.68241 -1.23164 -1.19265 -3.10670 -0.64349 1.28606 0.12780 -1.82532 0.09904 -1.70258 2.40177 -0.25010 1.66239 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00008 0.00024 0.00010 -0.00001 -0.00003 0.00043 0.00001 -0.00004 0.00022 -0.00057 -0.00000 -0.00020 0.00059 0.00004 0.00028 0.00000 0.00002 -0.00001 -0.00005 0.00088 -0.00000 0.00019 -0.00002 0.00001 -0.00006 0.00000 -0.00051 0.00004 -0.00019 0.00002 0.00000 0.00002 0.00004 -0.00004 0.00006 -0.00003 -0.00005 0.00054 0.00049 -0.00014 0.00026 0.00004 -0.00054 0.00029 0.00005 0.00038 -0.00013 0.00000 0.00004 -0.00008 0.00006 0.00010 -0.00038 -0.00015 -0.00001 0.00025 0.00021 -0.00029 -0.00005 0.00002 -0.00012 0.00014 -0.00009 -0.00004 -0.00031 0.00011 0.00009 0.00019 0.00000 0.00005 -0.00001 -0.00024 -0.00020 0.00003 0.00004 0.00026 -0.00016 -0.00003 -0.00042 -0.00018 -0.00015 0.00036 -0.00020 -0.00005 0.00028 0.00002 0.00004 0.00012 -0.00006 -0.00014 -0.00102 -0.00095 -0.00098 0.00019 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-0.00011 0.00028 0.00041 -0.00012 0.00028 0.00041 -0.00013 -0.00006 0.00023 -0.00020 0.00009 -0.00009 -0.00030 0.00020 0.00005 -0.00019 0.00011 -0.00031 0.00028 0.00022 2.71097 2.60819 2.71731 2.77157 3.16770 1.81997 1.87840 3.18942 1.85051 3.49719 2.01622 2.68635 1.82928 1.99314 2.73346 1.83302 3.30976 1.86144 1.81907 1.85743 1.85552 3.40060 1.82955 3.07000 1.89702 1.81880 3.35418 1.86435 3.47623 1.85234 3.49347 1.84734 1.81860 1.92859 1.87508 1.86193 1.91580 1.96251 1.91733 2.23140 2.80655 2.78404 2.81209 1.92595 2.04263 1.87437 1.97911 1.88618 1.73712 1.87444 1.89814 1.80877 1.80472 1.87963 1.86501 1.85139 1.85795 1.95866 2.13022 1.90282 1.86841 1.79324 1.95403 1.84332 1.75919 2.14724 1.64372 1.86718 1.93290 2.08345 1.79787 1.85682 1.86683 1.74722 2.03247 1.84196 2.97579 3.00196 3.13670 3.06334 2.97854 2.81827 2.98104 2.93179 3.05420 3.08915 3.32026 3.10486 3.20053 3.07021 3.11773 3.19944 0.46042 2.55818 -1.55850 -2.99739 -0.69951 1.23379 1.16894 -2.81637 -0.88307 -0.97016 1.32771 -3.02217 0.77016 3.11561 1.98089 1.41261 -0.58068 -2.61128 1.67861 -0.59603 -2.58932 -1.06084 1.01796 3.12317 -1.08121 1.04586 3.12466 -2.17778 -0.18779 -0.21906 1.77092 2.26694 -1.79429 -2.12411 0.09785 0.55002 -1.53921 1.56723 -2.64612 -0.38852 0.24083 2.17648 -1.73108 0.20457 0.79250 -1.47195 2.47584 -1.11474 2.90400 0.56861 0.68235 -1.23141 -1.19285 -3.10661 -0.64358 1.28575 0.12800 -1.82527 0.09884 -1.70247 2.40146 -0.24982 1.66261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.001432 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.185548e-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 1 1 1 1 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 14 23 24 27 26 29 24 30 25 24 26 25 23 26 27 27 28 31 28 28 29 29 25 30 29 30 23 31 31 1.4346 1.3802 1.438 1.4666 1.6763 0.9631 0.994 1.6876 0.9793 1.8506 1.0668 1.4219 0.968 1.0548 1.4462 0.97 1.7512 0.985 0.9626 0.9829 0.9819 1.7992 0.9682 1.6246 1.0038 0.9625 1.7749 0.9866 1.8399 0.9802 1.8488 0.9776 0.9624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 26 25 29 1 1 1 5 5 12 6 6 8 9 9 11 7 7 10 6 6 13 15 15 16 7 7 7 17 17 18 8 8 19 15 15 21 1 1 1 1 1 1 4 7 19 20 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 14 29 30 30 5 12 21 12 21 21 8 10 10 11 19 19 10 12 12 13 14 14 16 17 17 17 18 20 18 20 20 19 20 20 21 22 22 110.4989 107.4337 106.68 109.7639 112.446 109.8585 127.8149 160.7772 159.5222 161.1103 110.3498 117.0587 107.3698 113.3968 108.0508 99.5386 107.3982 108.7512 103.6412 103.4065 107.692 106.8772 106.0809 106.4546 112.2144 122.0409 109.0421 107.0523 102.7458 111.9628 105.606 100.8049 123.0282 94.1961 106.98 110.7384 119.3576 103.0162 106.3763 106.9664 100.1267 116.4553 105.5401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 24 24 24 23 4 28 28 23 24 24 24 23 4 28 28 6 8 10 12 14 15 17 21 6 8 10 12 14 15 17 27 30 26 26 27 31 29 31 27 30 26 26 27 31 29 2 1 1 6 7 2 1 16 2 1 1 6 7 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.5017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.9766 179.7234 175.5205 170.6853 161.4764 170.809 167.9606 175.0113 177.0055 190.2193 177.8966 183.3842 175.8957 178.6322 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 2 3 23 2 2 2 3 3 3 4 4 4 1 1 19 1 1 5 5 21 21 1 1 5 5 12 12 6 6 8 8 8 8 10 10 29 29 26 26 26 6 6 10 10 15 15 15 16 16 16 16 16 17 17 30 30 25 25 30 30 30 29 1 1 1 1 1 1 1 1 1 1 1 1 4 4 11 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 7 7 7 7 24 24 24 24 28 28 28 28 28 28 28 28 28 28 19 19 19 19 20 20 20 20 4 4 4 23 23 23 23 23 23 23 23 23 27 27 25 26 26 26 26 26 26 31 31 31 31 31 31 26 26 26 26 27 27 27 27 26 26 29 29 29 30 30 30 30 29 29 29 29 29 29 31 31 31 31 25 25 30 30 29 29 29 30 14 14 14 5 12 21 5 12 21 5 12 21 6 13 9 7 10 7 10 7 10 15 22 15 22 15 22 7 12 7 12 13 14 13 14 10 12 17 18 20 19 20 19 20 7 18 20 7 18 20 21 22 21 22 9 11 8 20 7 17 18 8 26.4431 146.6323 -89.2332 -171.7431 -40.057 70.7215 66.9703 -161.3436 -50.5651 -55.5909 76.0952 -173.1263 44.0722 178.461 113.5025 80.9379 -33.2718 -149.5851 96.2052 -34.1367 -148.3464 -60.7954 58.3206 178.9518 -61.9321 59.9305 179.0466 -124.7856 -10.7638 -12.5533 101.4685 129.8851 -102.8025 -121.6961 5.6164 31.5399 -88.1572 89.7668 -151.6336 -22.2862 13.7969 124.702 -99.178 11.7271 45.3906 -84.3602 141.8624 -63.8855 166.3637 32.5862 39.099 -70.568 -68.3339 -178.0008 -36.869 73.6856 7.3224 -104.583 5.6743 -97.5504 137.6112 -14.3298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0346431246 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:.7328,-1.5468,.7275;-.3092,-.5993,.6739;.7729,-2.141,1.9728;.4848,-2.5457,-.2591;2.7028,-1.4386,.2748;-.6238,-.4082,-2.7099;1.1558,1.8507,-.8509;-1.1555,1.1254,-2.3332;-2.9906,-1.0624,-1.0071;.4902,.7649,-2.2923;-2.2723,-.615,.2512;1.7996,.4373,-.8115;-1.0422,-2.5986,-2.9849;-.5471,-2.2216,-1.5601;.8112,1.5105,2.718;-.6739,1.1584,2.5493;-.0833,2.4928,1.0582;.0468,3.7832,.1732;-2.545,1.1181,-1.0318;-1.4919,2.2822,-.8678;2.3119,.1691,1.9553;2.1525,-.1109,3.4434;1.9708,-.8315,.4111;-.3927,.556,-2.828;-3.0316,-.4054,-.3055;1.5614,1.1675,-1.4212;-1.1008,-1.921,-2.3082;-.0743,1.9087,2.5461;-.0778,2.8336,.1153;-2.0527,1.8158,-1.5231;2.2774,.6104,2.8218; 0.000000 1.409279 0.000000 1.380357 2.287959 0.000000 1.425807 2.299851 2.286494 0.000000 2.024222 3.152007 2.664729 2.535768 0.000000 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3.922843 4.906301 4.790356 4.995128 3.313742 4.234824 6.699109 5.322347 1.535613 0.000000 4.134368 3.124073 4.800170 5.238753 4.881725 4.786004 2.364820 3.810591 5.035626 3.813164 3.885983 3.356540 6.571787 5.412527 2.126007 2.086342 0.000000 5.402399 4.425368 6.233943 6.358749 5.859257 5.131157 2.452146 3.845879 5.839447 3.922346 4.972733 3.903436 7.203246 6.278035 3.496488 3.613196 1.570161 0.000000 4.576084 3.295151 5.536959 4.816698 5.981882 2.972635 3.777004 1.903786 2.225748 3.305466 2.173503 4.403149 4.459495 3.927374 5.047722 4.040682 3.509674 3.907963 0.000000 4.706911 3.475476 5.723910 5.252294 5.722297 3.374101 2.682708 1.896938 3.667709 2.873977 3.202318 3.773684 5.339141 4.653556 4.331069 3.689049 2.395437 2.388372 1.578300 0.000000 2.635382 3.017062 2.775899 3.951221 2.358217 5.542142 3.469733 5.597204 6.197557 4.660030 4.953137 2.826634 6.581469 5.123182 2.152553 3.201085 3.455658 4.622606 5.780437 5.186952 0.000000 3.384296 3.737492 2.861437 4.734819 3.479270 6.757149 4.825146 6.770556 6.867667 6.035624 5.479340 4.304611 7.597240 6.064477 2.225837 3.224787 4.179372 5.503829 6.603403 6.131515 1.522578 0.000000 1.464359 2.306728 2.363999 2.365567 0.960691 4.080630 3.074240 4.597211 5.165282 3.471209 4.251551 1.770334 4.871725 3.486766 3.485882 3.940269 3.960886 5.005327 5.125942 4.829153 1.871343 3.122007 0.000000 4.281387 3.688524 5.628522 4.121904 4.815377 0.998481 2.825472 1.072849 3.561500 1.053636 3.792846 2.981010 3.224647 3.057188 5.754928 5.418290 4.353113 4.428871 2.859176 2.833763 5.508623 6.801015 4.243031 0.000000 4.066960 2.899732 4.762039 4.116808 5.855490 3.402702 4.787691 3.158256 0.962073 4.209504 0.964601 4.930168 3.993317 3.323416 5.251665 4.019242 4.353341 5.220161 1.756513 3.148024 5.830495 6.404414 5.071355 3.775057 0.000000 3.559599 3.318140 4.804898 4.037002 3.312205 2.986346 0.978031 2.866180 5.085755 1.438171 4.546547 0.980604 4.838137 3.993812 4.220619 4.556513 3.257142 3.417280 4.125138 3.297174 3.600115 5.064384 2.742432 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7.032233 7.088339 6.167998 5.777205 4.274465 8.004690 6.458541 2.388704 3.401747 4.436184 5.681714 6.887915 6.451395 1.544607 0.000000 1.466550 2.327363 2.366708 2.377240 0.963090 4.140584 3.154550 4.640178 4.850197 3.491234 4.058547 1.751225 4.980899 3.520214 3.389040 3.338531 4.045246 5.184817 5.084109 4.945207 1.848834 3.267129 0.000000 4.429314 4.002925 5.799670 4.134220 4.784966 0.994020 2.864285 1.066797 3.341867 1.054828 3.775822 3.018101 3.327926 3.109439 5.682903 4.951118 4.329791 4.531562 2.847700 2.878299 5.579159 7.023685 4.287447 0.000000 3.939629 2.812605 4.802738 3.859797 5.606744 3.241076 4.636019 3.068604 0.968006 3.993349 0.969980 4.630765 3.733637 3.128819 5.144610 3.699390 4.333140 5.296511 1.774865 3.189620 5.750911 6.691598 4.840528 3.629381 0.000000 3.613134 3.479604 4.870499 4.007099 3.251083 2.995180 0.979252 2.847618 4.750302 1.446187 4.356557 0.985041 4.955026 4.006304 4.010389 3.930895 3.139331 3.478744 4.010407 3.292911 3.569188 5.046870 2.733968 2.492750 4.719332 0.000000 3.657409 3.553062 4.776643 2.649914 4.608383 1.687582 4.705066 3.077500 2.124151 3.139375 3.039216 4.056230 0.962601 0.982904 6.343509 5.272354 5.697649 6.484939 3.600578 4.553277 5.915335 7.217015 4.274427 2.670792 2.955032 4.183404 0.000000 3.804736 2.851759 4.235167 5.040420 4.679984 5.542738 3.368765 4.862673 5.152208 4.724810 3.777773 3.714595 6.964874 5.624566 0.981918 0.968159 1.624591 3.119088 4.193073 3.634466 2.971507 3.308287 3.768387 5.318745 4.453849 4.018440 6.017412 0.000000 4.797783 3.853018 5.801945 5.591665 5.235385 4.427966 1.850561 3.222914 4.984510 3.261679 4.200204 3.203219 6.494595 5.535733 3.117884 2.982736 1.003847 0.962462 3.225106 1.839866 4.277454 5.227952 4.384257 3.786465 4.443174 2.793880 5.569322 2.620316 0.000000 5.082852 3.983570 6.262735 5.228436 6.041569 2.924235 3.281289 1.421856 3.069196 2.854276 3.112111 4.121196 4.791219 4.388166 5.102353 4.124827 3.288133 3.418999 0.986565 0.980195 5.948434 7.084710 5.238380 2.481898 2.721065 3.643068 3.976045 4.374597 2.785406 0.000000 3.500125 3.631419 3.533518 4.878866 3.300013 6.390677 3.968270 6.260623 6.639604 5.370957 5.378636 3.494569 7.561138 6.054975 1.799182 2.946878 3.631140 4.800703 6.234116 5.662724 0.977551 0.962355 2.811217 6.261288 6.239662 4.189680 6.736908 2.746461 4.355950 6.334368 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:1.2708,-1.461,.0609;.5918,-.5442,.9308;2.3899,-1.9777,.6819;.3518,-2.5231,-.2475;1.9436,-1.3144,-1.8329;-2.5382,-.7935,-1.0627;-.2629,1.8029,-1.5145;-2.7514,.7719,-.5484;-2.334,-1.2731,1.6218;-1.6428,.433,-1.7474;-1.0067,-.6064,1.9489;.3912,.3942,-1.7663;-2.7454,-3.0632,-.5119;-1.3232,-2.4609,-.2627;2.3323,1.9696,.7718;1.2485,1.2201,1.5364;.3158,2.7628,.4533;-.4403,3.9608,-.2478;-2.5003,.9671,1.3292;-2.0096,2.2236,.5053;2.9351,.4871,-.7282;4.2583,.7769,.0143;1.6005,-.7175,-1.1594;-2.5933,.1418,-1.3947;-1.9592,-.5294,2.1153;-.342,.9874,-2.0508;-2.2846,-2.2564,-.2605;1.5311,2.1203,1.3191;-.4683,3.0067,-.1241;-2.7538,1.5945,.6113;3.4915,1.2091,-.3749; 0.5304478 0.4385396 0.3275762 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= 1.93D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -7.34389612e-01 -4.09762158e-01 -6.19461051e-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 0.004727563 -0.000413103 0.000495782 -0.008918048 0.006624647 -0.001312212 0.001376994 -0.002345915 0.007153084 -0.002010601 -0.004282311 -0.005883594 0.000844982 -0.001735167 -0.000166551 0.000228210 0.001110361 -0.000171934 -0.000486638 0.001015969 0.001353219 0.001618192 -0.001521920 -0.000681141 0.000408383 -0.003473413 -0.002587705 -0.001070530 -0.000603068 -0.000617944 0.005013566 -0.001542915 0.002876099 0.000758372 -0.002320029 0.002718746 -0.000257590 -0.002797963 -0.001884141 0.002143848 -0.001999416 0.002756592 0.001380870 -0.000414753 0.000945714 -0.002142641 -0.003051896 0.000288354 0.000128490 0.000465532 0.001208737 0.000381994 0.003522979 0.000511550 -0.000818835 0.000231645 0.000968013 0.000337443 0.000467477 0.001258321 0.000193690 -0.002797351 -0.003983985 0.000432333 -0.002648192 0.002532994 0.002158374 0.004037783 -0.000467072 -0.000200851 -0.000057343 -0.002192547 -0.002392853 0.003122861 -0.000362283 0.000975500 0.001763549 -0.001296673 -0.002717845 0.003022100 -0.000016432 -0.000205665 0.002275977 -0.000079629 -0.000086191 -0.001365091 -0.003905565 -0.001697513 0.002185438 -0.000478094 -0.000103002 0.003523529 0.001020298 0.008918048 0.002442107 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99240661351 -1012.99240743891 -0.000000825403 -1012.99240743253 0.000000006382 -1012.99240745261 -0.000000020083 -1012.99240745277 -0.000000000164 -1012.99240745278 -0.000000000006 -1012.99240745 6 1.009878795314e+03 -4.609667734857e+03 1.482748141569e+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) PT30691.100S Wed Mar 13 09:02:10 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 0.856072 -0.401850 -0.356574 -0.380927 0.289130 0.434312 0.331287 0.436828 0.277216 0.463842 0.268898 0.376849 0.318932 0.321447 0.427098 0.252049 0.462103 0.299304 0.396513 0.359969 0.365769 0.271469 -0.846289 -0.642852 -0.526824 -0.615920 -0.697460 -0.639049 -0.804985 -0.650291 -0.646070 -0.00000 -24.66121 -24.65783 -24.63647 -19.19130 -19.17858 -19.15311 -19.14814 -19.14754 -19.14420 -19.13943 -19.13539 -19.12975 -6.86654 -1.20861 -1.16974 -1.15803 -1.09953 -1.06502 -1.04720 -1.04356 -1.03501 -1.03143 -1.02580 -1.02027 -1.01256 -0.60534 -0.59943 -0.58829 -0.58400 -0.56993 -0.56175 -0.56032 -0.55109 -0.54642 -0.54227 -0.53145 -0.51132 -0.50498 -0.46919 -0.45858 -0.45123 -0.43660 -0.43190 -0.42859 -0.42089 -0.41949 -0.41272 -0.40872 -0.40111 -0.39663 -0.38768 -0.37620 -0.37379 -0.36887 -0.35327 -0.35108 -0.34789 -0.33784 -0.33142 -0.32990 -0.32720 -0.02626 -0.00577 0.00630 0.02321 0.04032 0.04694 0.06393 0.06909 0.07998 0.08899 0.09306 0.09736 0.10587 0.11579 0.12065 0.12768 0.13517 0.14125 0.14215 0.15106 0.15932 0.16201 0.16401 0.16843 0.17803 0.18647 0.18901 0.19302 0.20003 0.20143 0.20450 0.20854 0.21070 0.21749 0.22539 0.22715 0.23238 0.23728 0.24229 0.24398 0.24806 0.25943 0.26233 0.26560 0.26812 0.27136 0.27942 0.28238 0.28826 0.28958 0.29573 0.29910 0.31593 0.31653 0.32402 0.32939 0.34131 0.34424 0.36364 0.36675 0.37449 0.38495 0.39916 0.41635 0.42346 0.43083 0.43996 0.45412 0.47103 0.47285 0.48160 0.48674 0.49249 0.50390 0.50548 0.52084 0.52450 0.53346 0.54672 0.55742 0.56681 0.57026 0.57471 0.58171 0.59312 0.59888 0.60131 0.61494 0.62671 0.63188 0.64717 0.64981 0.65681 0.68354 0.68627 0.76431 0.92158 0.92893 0.93926 0.94381 0.94876 0.95803 0.97095 0.97985 0.98305 0.98675 0.99679 1.00296 1.00860 1.01289 1.02592 1.03479 1.04042 1.04927 1.05787 1.06000 1.06909 1.08580 1.10034 1.11178 1.11778 1.12503 1.13746 1.15347 1.18627 1.19174 1.20654 1.22046 1.24212 1.26815 1.27415 1.28652 1.29467 1.30695 1.32739 1.33008 1.33354 1.35114 1.36721 1.36905 1.37159 1.38522 1.39549 1.39998 1.40734 1.40892 1.41692 1.42625 1.44046 1.44822 1.46218 1.47010 1.48297 1.50096 1.50731 1.50817 1.53110 1.53805 1.55168 1.56004 1.57625 1.59749 1.60235 1.61137 1.61941 1.63605 1.65620 1.65900 1.67154 1.68544 1.69942 1.70276 1.71547 1.74276 1.75341 1.75729 1.77295 1.79181 1.82782 1.83272 1.87429 1.96285 1.99442 2.00738 2.01996 2.03851 2.06500 2.09085 2.10361 2.14490 2.16247 2.18949 2.20732 2.23300 2.24479 2.25497 2.27240 2.28353 2.30041 2.31139 2.36299 2.38356 2.38965 2.42075 2.44129 2.46811 2.50280 2.52717 2.54201 2.57269 2.62002 2.66118 2.66775 2.67742 2.69811 2.72333 2.73239 2.74827 2.75616 2.77500 2.80527 2.82921 2.85003 2.91590 3.05420 3.06840 3.07463 3.09294 3.10301 3.10541 3.11199 3.12477 3.13117 3.13678 3.14015 3.14678 3.15984 3.16706 3.18554 3.19723 3.21201 3.26535 3.27307 3.29375 3.29612 3.30997 3.31639 3.32993 3.34568 3.35543 3.49781 3.50844 3.64701 3.65328 3.67641 3.69530 3.70399 3.72645 3.75246 3.78505 3.79363 3.80974 3.81186 3.83345 3.83806 3.84588 3.86745 3.87076 3.88235 3.88928 3.89153 3.90230 3.91012 3.92428 3.92645 3.92963 3.95980 3.98344 4.08490 4.22042 4.24073 4.35890 4.64937 4.67209 4.95665 4.96319 4.97806 4.99578 5.00811 5.01368 5.02162 5.14772 5.19703 5.30136 5.32728 5.39047 5.40044 5.41027 5.41444 5.43492 5.46790 5.55076 5.62018 5.62988 5.64306 5.64572 5.65774 5.68401 5.72255 5.73457 5.77468 6.31647 6.34912 6.37931 6.40777 6.43361 6.49351 6.56471 6.63956 6.66885 14.55603 49.86637 49.87738 49.88275 49.89652 49.90275 49.91676 49.93060 49.94589 49.96361 66.82735 66.84323 66.85308 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 0.937737 -0.490184 -0.328216 -0.411533 0.290259 0.426573 0.344667 0.428817 0.289245 0.464074 0.284290 0.396425 0.328340 0.318456 0.372996 0.262344 0.436347 0.311528 0.387392 0.371838 0.355152 0.269597 -0.823398 -0.616648 -0.555762 -0.650800 -0.708402 -0.605837 -0.794317 -0.651956 -0.639024 -0.00000 -5.88726619e-01 -3.05639523e-01 -1.05689937e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4964 -0.7769 -2.6864 3.1716 -80.2664 -72.0320 -90.0043 9.1619 0.0527 4.8110 0.5012 8.7356 -9.2367 9.1619 0.0527 4.8110 39.5470 21.6165 -6.7343 -51.3320 -44.8745 -10.8346 15.5898 -19.8913 -22.1077 6.9455 -1824.5229 -1173.1039 -776.8561 112.2175 48.1525 80.9170 -13.9377 5.8426 26.0517 -573.9271 -484.7415 -377.5181 45.5581 3.7725 -25.6043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9924075 5.894E-9 1.691E-5 -4.3999495,3.7943205,0.605629,0.6458488,3.6898781,8.5346397 C01 [X(B1F3H18O9)] 0.5094057 -0.1303294 -1.1316231 -0.000003758 0.000017052 -0.000005229 -0.000001502 -0.000018251 -0.000009074 0.000001364 -0.000008175 0.000013994 0.000002621 0.000015140 -0.000008031 -0.000004809 -0.000002150 -0.000006416 0.000001354 -0.000000709 -0.000001578 -0.000003804 -0.000032297 0.000005452 -0.000045711 0.000002215 0.000029569 0.000019962 -0.000012008 0.000005435 -0.000014905 -0.000008860 -0.000010533 0.000001007 -0.000000409 -0.000014571 -0.000006455 0.000018160 -0.000020353 -0.000002368 -0.000001579 -0.000005308 0.000000389 -0.000002568 0.000011992 0.000005016 -0.000009590 -0.000005294 0.000008204 0.000002801 0.000003173 0.000007331 -0.000013320 0.000039832 0.000003390 -0.000001155 0.000011985 0.000009784 0.000007112 0.000006921 -0.000005445 -0.000018564 0.000035841 -0.000009468 -0.000014336 -0.000009213 -0.000000659 -0.000015950 -0.000005376 0.000004271 -0.000008105 0.000025082 0.000044398 -0.000019362 -0.000017549 -0.000020254 -0.000004104 0.000018805 0.000015362 0.000016679 0.000010087 -0.000007657 0.000000380 -0.000007639 -0.000002995 0.000013469 -0.000016459 -0.000026804 0.000026638 -0.000045939 0.000027803 0.000036322 -0.000042772 0.000004340 0.000035526 0.000013165 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:.6777,-1.6575,.8371;-.411,-.7296,.947;.8194,-2.377,2.0063;.3753,-2.5497,-.2493;2.6099,-1.4504,.3039;-.6245,-.3673,-2.7485;1.1103,1.9101,-.7669;-1.1427,1.1642,-2.3659;-2.6913,-1.0927,-1.1114;.4727,.7731,-2.2283;-2.1717,-.6498,.2477;1.6752,.449,-.6196;-1.227,-2.6229,-2.9663;-.5896,-2.2504,-1.5869;.7726,1.5175,2.6568;-.4923,.8676,2.1102;-.1345,2.6113,.9903;.0112,3.9583,.1762;-2.5171,1.165,-1.0477;-1.5428,2.4037,-.9266;2.3196,.0947,2.0294;2.494,.1318,3.5637;1.872,-.8691,.5165;-.373,.5908,-2.8317;-2.8617,-.4532,-.405;1.487,1.1614,-1.2733;-1.1497,-1.913,-2.3208;-.1372,1.7337,2.3574;-.12,3.0108,.0695;-2.0729,1.8794,-1.5629;2.3687,.6989,2.7964; Gaussian 16 GINC-CIBELES16 LAMSABHI Optimization 9-agua-BF3/ CONF208 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:.6777,-1.6575,.8371;-.4109,-.7296,.947;.8194,-2.377,2.0063;.3753,-2.5497,-.2493;2.6099,-1.4504,.3039;-.6245,-.3673,-2.7485;1.1103,1.9101,-.7669;-1.1427,1.1642,-2.3659;-2.6913,-1.0927,-1.1114;.4727,.7731,-2.2283;-2.1717,-.6498,.2477;1.6752,.449,-.6196;-1.227,-2.6229,-2.9663;-.5896,-2.2504,-1.5869;.7726,1.5175,2.6568;-.4923,.8676,2.1102;-.1345,2.6113,.9903;.0112,3.9583,.1762;-2.5171,1.165,-1.0477;-1.5428,2.4037,-.9266;2.3196,.0947,2.0294;2.494,.1318,3.5637;1.872,-.8691,.5165;-.373,.5908,-2.8317;-2.8617,-.4532,-.405;1.487,1.1614,-1.2733;-1.1497,-1.913,-2.3208;-.1372,1.7337,2.3574;-.12,3.0108,.0695;-2.0729,1.8794,-1.5629;2.3687,.6989,2.7964; Optimization 9-agua-BF3/ CONF208 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/CONF208/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 1 1 1 1 4 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 15 15 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 14 23 24 27 26 29 24 30 25 24 26 25 23 26 27 27 28 31 28 28 29 29 25 30 29 30 23 31 31 1.4346 1.3802 1.438 1.4666 1.6763 0.9631 0.994 1.6876 0.9793 1.8506 1.0668 1.4219 0.968 1.0548 1.4462 0.97 1.7512 0.985 0.9626 0.9829 0.9819 1.7992 0.9682 1.6246 1.0038 0.9625 1.7749 0.9866 1.8399 0.9802 1.8488 0.9776 0.9624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 26 25 29 1 1 1 5 5 12 6 6 8 9 9 11 7 7 10 6 6 13 15 15 16 7 7 7 17 17 18 8 8 19 15 15 21 1 1 1 1 1 1 4 7 19 20 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 14 29 30 30 5 12 21 12 21 21 8 10 10 11 19 19 10 12 12 13 14 14 16 17 17 17 18 20 18 20 20 19 20 20 21 22 22 110.4989 107.4337 106.68 109.7639 112.446 109.8585 127.8149 160.7772 159.5222 161.1103 110.3498 117.0587 107.3698 113.3968 108.0508 99.5386 107.3982 108.7512 103.6412 103.4065 107.692 106.8772 106.0809 106.4546 112.2144 122.0409 109.0421 107.0523 102.7458 111.9628 105.606 100.8049 123.0282 94.1961 106.98 110.7384 119.3576 103.0162 106.3763 106.9664 100.1267 116.4553 105.5401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 24 24 24 23 4 28 28 23 24 24 24 23 4 28 28 23 6 8 10 12 14 15 17 21 6 8 10 12 14 15 17 21 27 30 26 26 27 31 29 31 27 30 26 26 27 31 29 31 2 1 1 6 7 2 1 16 2 1 1 6 7 2 1 16 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.5017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9766 179.7234 175.5205 170.6853 161.4764 170.809 167.9606 175.0113 177.0055 190.2193 177.8966 183.3842 175.8957 178.6322 183.3228 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 2 3 23 2 2 2 3 3 3 4 4 4 1 1 19 1 1 5 5 21 21 1 1 5 5 12 12 6 6 8 8 8 8 10 10 29 29 26 26 26 6 6 10 10 15 15 15 16 16 16 16 16 17 17 30 30 25 25 30 30 30 29 29 1 1 1 1 1 1 1 1 1 1 1 1 4 4 11 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 7 7 7 7 24 24 24 24 28 28 28 28 28 28 28 28 28 28 19 19 19 19 20 20 20 20 20 4 4 4 23 23 23 23 23 23 23 23 23 27 27 25 26 26 26 26 26 26 31 31 31 31 31 31 26 26 26 26 27 27 27 27 26 26 29 29 29 30 30 30 30 29 29 29 29 29 29 31 31 31 31 25 25 30 30 29 29 29 30 30 14 14 14 5 12 21 5 12 21 5 12 21 6 13 9 7 10 7 10 7 10 15 22 15 22 15 22 7 12 7 12 13 14 13 14 10 12 17 18 20 19 20 19 20 7 18 20 7 18 20 21 22 21 22 9 11 8 20 7 17 18 8 19 26.4431 146.6323 -89.2332 -171.7431 -40.057 70.7215 66.9703 -161.3436 -50.5651 -55.5909 76.0952 -173.1263 44.0722 178.461 113.5025 80.9379 -33.2718 -149.5851 96.2052 -34.1367 -148.3464 -60.7954 58.3206 178.9518 -61.9321 59.9305 179.0466 -124.7856 -10.7638 -12.5533 101.4685 129.8851 -102.8025 -121.6961 5.6164 31.5399 -88.1572 89.7668 -151.6336 -22.2862 13.7969 124.702 -99.178 11.7271 45.3906 -84.3602 141.8624 -63.8855 166.3637 32.5862 39.099 -70.568 -68.3339 -178.0008 -36.869 73.6856 7.3224 -104.583 5.6743 -97.5504 137.6112 -14.3298 95.2481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00055 0.00068 0.00089 0.00103 0.00144 0.00222 0.00284 0.00314 0.00402 0.00475 0.00508 0.00571 0.00648 0.00713 0.00735 0.00837 0.00915 0.00978 0.01038 0.01091 0.01176 0.01205 0.01298 0.01417 0.01478 0.01538 0.01648 0.01691 0.01755 0.01866 0.01936 0.02052 0.02172 0.02268 0.02328 0.02544 0.02639 0.02735 0.02800 0.03020 0.03112 0.03321 0.03472 0.03682 0.03870 0.04006 0.04782 0.04951 0.05884 0.05929 0.06140 0.06218 0.06396 0.06675 0.07333 0.07539 0.08086 0.10734 0.11354 0.13479 0.13852 0.17901 0.21962 0.24512 0.24980 0.26640 0.28595 0.36088 0.38564 0.39849 0.41863 0.43050 0.44212 0.45414 0.45887 0.46242 0.47261 0.48374 0.50515 0.51395 0.51542 0.53417 0.53856 0.53902 0.53917 0.62146 Angle between quadratic step and forces= 71.06 degrees. 1 2 3 0.00117210 0.00000217 0.00000000 0.00000194 0.00000056 0.00000056 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.71101 2.60815 2.71736 2.77138 3.16766 1.81998 1.87843 3.18907 1.85052 3.49705 2.01595 2.68692 1.82927 1.99334 2.73290 1.83300 3.30934 1.86146 1.81905 1.85742 1.85556 3.39996 1.82956 3.07003 1.89700 1.81879 3.35401 1.86434 3.47684 1.85230 3.49379 1.84730 1.81859 1.92857 1.87507 1.86192 1.91574 1.96255 1.91739 2.23079 2.80609 2.78419 2.81190 1.92597 2.04306 1.87396 1.97915 1.88584 1.73728 1.87445 1.89807 1.80888 1.80478 1.87958 1.86536 1.85146 1.85798 1.95851 2.13002 1.90314 1.86841 1.79325 1.95412 1.84317 1.75938 2.14725 1.64403 1.86715 1.93275 2.08318 1.79797 1.85662 1.86692 1.74754 2.03253 1.84202 2.97582 3.00156 3.13677 3.06341 2.97902 2.81830 2.98118 2.93146 3.05452 3.08933 3.31995 3.10488 3.20066 3.06996 3.11772 3.19959 0.46152 2.55922 -1.55741 -2.99748 -0.69913 1.23432 1.16885 -2.81598 -0.88253 -0.97024 1.32811 -3.02162 0.76920 3.11473 1.98099 1.41263 -0.58070 -2.61075 1.67910 -0.59580 -2.58913 -1.06108 1.01789 3.12330 -1.08092 1.04598 3.12495 -2.17792 -0.18786 -0.21910 1.77096 2.26692 -1.79424 -2.12400 0.09802 0.55047 -1.53863 1.56673 -2.64651 -0.38897 0.24080 2.17646 -1.73098 0.20468 0.79222 -1.47236 2.47597 -1.11501 2.90359 0.56874 0.68241 -1.23164 -1.19265 -3.10670 -0.64349 1.28606 0.12780 -1.82532 0.09904 -1.70258 2.40177 -0.25010 1.66239 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00010 -0.00008 -0.00032 0.00000 -0.00005 0.00048 -0.00015 0.00207 0.00130 -0.00288 0.00007 -0.00100 0.00271 -0.00002 0.00176 -0.00017 0.00001 0.00003 0.00004 -0.00061 0.00001 -0.00098 0.00018 -0.00000 0.00040 0.00006 -0.00346 0.00022 -0.00149 0.00011 0.00001 -0.00003 -0.00005 0.00013 -0.00001 0.00012 -0.00016 0.00138 0.00034 -0.00017 0.00114 -0.00016 -0.00105 0.00170 -0.00077 0.00047 0.00021 0.00007 0.00015 -0.00024 -0.00023 -0.00029 -0.00046 0.00003 -0.00021 0.00010 0.00027 -0.00102 0.00012 -0.00001 0.00084 0.00011 -0.00122 0.00038 -0.00074 -0.00001 0.00065 0.00070 0.00001 0.00059 -0.00014 -0.00076 0.00037 -0.00011 -0.00032 0.00075 0.00015 -0.00007 -0.00113 -0.00006 -0.00015 0.00041 -0.00075 -0.00005 0.00109 -0.00044 -0.00046 0.00024 -0.00035 0.00008 -0.00400 -0.00408 -0.00405 0.00040 -0.00190 -0.00107 0.00027 -0.00203 -0.00119 0.00033 -0.00197 -0.00114 0.00397 0.00332 -0.00061 0.00107 0.00125 -0.00092 -0.00074 -0.00055 -0.00037 0.00041 0.00057 -0.00073 -0.00058 -0.00009 0.00007 0.00025 -0.00007 0.00007 -0.00025 0.00012 -0.00030 -0.00022 -0.00064 -0.00120 -0.00123 0.00167 0.00085 0.00136 -0.00050 -0.00037 -0.00079 -0.00065 0.00032 0.00054 -0.00081 -0.00003 0.00019 -0.00116 -0.00063 -0.00012 -0.00088 -0.00037 -0.00029 -0.00089 0.00176 0.00116 -0.00297 -0.00146 -0.00267 0.00316 0.00336 -0.00001 0.00002 0.00010 -0.00008 -0.00032 0.00000 -0.00005 0.00048 -0.00015 0.00207 0.00130 -0.00288 0.00007 -0.00100 0.00271 -0.00002 0.00176 -0.00017 0.00001 0.00003 0.00004 -0.00061 0.00001 -0.00098 0.00018 -0.00000 0.00040 0.00006 -0.00346 0.00022 -0.00149 0.00011 0.00001 -0.00003 -0.00006 0.00013 -0.00001 0.00012 -0.00016 0.00138 0.00033 -0.00017 0.00114 -0.00016 -0.00105 0.00170 -0.00077 0.00047 0.00021 0.00007 0.00015 -0.00025 -0.00023 -0.00029 -0.00046 0.00003 -0.00021 0.00010 0.00027 -0.00102 0.00012 -0.00001 0.00084 0.00011 -0.00122 0.00038 -0.00074 -0.00001 0.00065 0.00070 0.00001 0.00059 -0.00014 -0.00076 0.00037 -0.00011 -0.00032 0.00074 0.00015 -0.00007 -0.00113 -0.00006 -0.00015 0.00040 -0.00075 -0.00005 0.00109 -0.00044 -0.00046 0.00024 -0.00035 0.00008 -0.00401 -0.00408 -0.00405 0.00040 -0.00190 -0.00107 0.00027 -0.00203 -0.00119 0.00033 -0.00197 -0.00114 0.00397 0.00332 -0.00061 0.00107 0.00125 -0.00092 -0.00074 -0.00055 -0.00037 0.00041 0.00057 -0.00073 -0.00058 -0.00009 0.00007 0.00025 -0.00007 0.00007 -0.00025 0.00012 -0.00030 -0.00022 -0.00064 -0.00120 -0.00123 0.00167 0.00085 0.00136 -0.00050 -0.00037 -0.00079 -0.00065 0.00033 0.00054 -0.00081 -0.00003 0.00018 -0.00116 -0.00063 -0.00012 -0.00088 -0.00037 -0.00029 -0.00089 0.00176 0.00116 -0.00297 -0.00146 -0.00267 0.00316 0.00336 2.71100 2.60817 2.71747 2.77130 3.16734 1.81998 1.87837 3.18954 1.85037 3.49912 2.01726 2.68404 1.82934 1.99234 2.73561 1.83298 3.31110 1.86129 1.81906 1.85745 1.85560 3.39935 1.82957 3.06905 1.89718 1.81879 3.35441 1.86440 3.47338 1.85251 3.49230 1.84741 1.81860 1.92854 1.87502 1.86205 1.91573 1.96267 1.91723 2.23217 2.80643 2.78402 2.81304 1.92580 2.04201 1.87566 1.97837 1.88631 1.73749 1.87452 1.89822 1.80864 1.80455 1.87929 1.86490 1.85149 1.85778 1.95861 2.13029 1.90212 1.86853 1.79325 1.95496 1.84328 1.75816 2.14762 1.64329 1.86715 1.93340 2.08389 1.79798 1.85720 1.86678 1.74678 2.03290 1.84191 2.97549 3.00230 3.13691 3.06334 2.97789 2.81823 2.98103 2.93187 3.05378 3.08928 3.32105 3.10445 3.20020 3.07020 3.11737 3.19967 0.45751 2.55514 -1.56146 -2.99708 -0.70103 1.23326 1.16913 -2.81800 -0.88372 -0.96992 1.32614 -3.02276 0.77317 3.11806 1.98039 1.41370 -0.57945 -2.61167 1.67836 -0.59634 -2.58950 -1.06067 1.01845 3.12256 -1.08150 1.04589 3.12502 -2.17767 -0.18794 -0.21902 1.77071 2.26704 -1.79454 -2.12422 0.09738 0.54927 -1.53986 1.56840 -2.64566 -0.38761 0.24030 2.17609 -1.73177 0.20403 0.79254 -1.47183 2.47516 -1.11504 2.90378 0.56758 0.68178 -1.23176 -1.19353 -3.10707 -0.64377 1.28517 0.12956 -1.82416 0.09606 -1.70403 2.39910 -0.24694 1.66575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.004817 0.001173 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.785991e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1104.0831081211 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) -0.0347175995 0.000000 1.434605 0.000000 1.380176 2.312948 0.000000 1.437967 2.315588 2.305392 0.000000 2.015106 3.171501 2.638737 2.551098 0.000000 4.026958 3.719301 5.360191 3.465319 4.577202 0.000000 3.935395 3.495619 5.114122 4.549501 3.832476 3.481711 0.000000 4.640578 3.885542 5.958724 4.536254 5.295793 1.661411 2.861650 0.000000 3.932674 3.093386 4.867738 3.502898 5.498535 2.734612 4.856690 3.010935 0.000000 3.917418 3.622339 5.289145 3.868716 3.990339 1.665789 1.958300 1.667782 3.839257 0.000000 3.079220 1.896205 3.875871 3.216131 4.848433 3.383863 4.284098 3.343726 1.520954 3.892043 0.000000 2.748487 2.862743 3.951454 3.289260 2.309504 3.238360 1.573435 3.391436 4.656769 2.034437 4.093670 0.000000 4.361779 4.423092 5.382803 3.155072 5.175908 2.344819 5.554064 3.835285 2.815356 3.868609 3.887763 4.833834 0.000000 2.798799 2.960610 3.861685 1.676255 3.801537 2.212781 4.568500 3.545700 2.446153 3.268189 2.903523 3.653975 1.564482 0.000000 3.660768 3.061710 3.948757 5.014578 4.209565 5.892506 3.462651 5.387156 5.745595 4.950622 4.378386 3.562513 7.263641 5.836270 0.000000 3.060359 1.977617 3.501246 4.242428 4.273076 5.014921 3.454341 4.532898 4.365535 4.445554 2.931261 3.510710 6.204368 4.837382 1.523474 0.000000 4.348116 3.352679 5.179372 5.332276 4.949773 4.805267 2.264681 3.791430 4.967353 3.755961 3.916239 3.246939 6.651687 5.521359 2.190136 2.103067 0.000000 5.693709 4.769618 6.643713 6.532095 6.001927 5.260074 2.508483 3.949798 5.871497 4.017487 5.099535 3.964543 7.397306 6.482069 3.562440 3.680567 1.580618 0.000000 4.660999 3.464655 5.744927 4.775139 5.912037 2.970269 3.713699 1.904431 2.265267 3.238286 2.256244 4.274487 4.437691 3.958594 4.966843 3.763060 3.452819 3.961427 0.000000 4.953256 3.822227 6.085839 5.354876 5.797668 3.441107 2.703319 1.941223 3.684891 2.901031 3.331475 3.777709 5.433876 4.796400 4.357456 3.561692 2.387641 2.459216 1.580655 0.000000 2.681021 3.050751 2.891478 3.995770 2.334352 5.631103 3.546455 5.696525 6.031947 4.690339 4.888818 2.749188 6.702282 5.200084 2.193433 2.917239 3.665478 4.867289 5.831572 5.384025 0.000000 3.733016 4.003544 3.394743 5.120452 3.625385 7.058177 4.881701 7.032233 7.088339 6.167998 5.777205 4.274465 8.004690 6.458541 2.388704 3.401747 4.436184 5.681714 6.887915 6.451395 1.544607 0.000000 1.466550 2.327363 2.366708 2.377240 0.963090 4.140584 3.154550 4.640178 4.850197 3.491234 4.058547 1.751225 4.980899 3.520214 3.389040 3.338531 4.045246 5.184817 5.084109 4.945207 1.848834 3.267129 0.000000 4.429314 4.002925 5.799670 4.134220 4.784966 0.994020 2.864285 1.066797 3.341867 1.054828 3.775822 3.018101 3.327926 3.109439 5.682903 4.951118 4.329791 4.531562 2.847700 2.878299 5.579159 7.023685 4.287447 0.000000 3.939629 2.812605 4.802738 3.859797 5.606744 3.241076 4.636019 3.068604 0.968006 3.993349 0.969980 4.630765 3.733637 3.128819 5.144610 3.699390 4.333140 5.296511 1.774865 3.189620 5.750911 6.691598 4.840528 3.629381 0.000000 3.613134 3.479604 4.870499 4.007099 3.251083 2.995180 0.979252 2.847618 4.750302 1.446187 4.356557 0.985041 4.955026 4.006304 4.010389 3.930895 3.139331 3.478744 4.010407 3.292911 3.569188 5.046870 2.733968 2.492750 4.719332 0.000000 3.657409 3.553062 4.776643 2.649914 4.608383 1.687582 4.705066 3.077500 2.124151 3.139375 3.039216 4.056230 0.962601 0.982904 6.343509 5.272354 5.697649 6.484939 3.600578 4.553277 5.915335 7.217015 4.274427 2.670792 2.955032 4.183404 0.000000 3.804736 2.851759 4.235167 5.040420 4.679984 5.542738 3.368765 4.862673 5.152208 4.724810 3.777773 3.714595 6.964874 5.624566 0.981918 0.968159 1.624591 3.119088 4.193073 3.634466 2.971507 3.308287 3.768387 5.318745 4.453849 4.018440 6.017412 0.000000 4.797783 3.853018 5.801945 5.591665 5.235385 4.427966 1.850561 3.222914 4.984510 3.261679 4.200204 3.203219 6.494595 5.535733 3.117884 2.982736 1.003847 0.962462 3.225106 1.839866 4.277454 5.227952 4.384257 3.786465 4.443174 2.793880 5.569322 2.620316 0.000000 5.082852 3.983570 6.262735 5.228436 6.041569 2.924235 3.281289 1.421856 3.069196 2.854276 3.112111 4.121196 4.791219 4.388166 5.102353 4.124827 3.288133 3.418999 0.986565 0.980195 5.948434 7.084710 5.238380 2.481898 2.721065 3.643068 3.976045 4.374597 2.785406 0.000000 3.500125 3.631419 3.533518 4.878866 3.300013 6.390677 3.968270 6.260623 6.639604 5.370957 5.378636 3.494569 7.561138 6.054975 1.799182 2.946878 3.631140 4.800703 6.234116 5.662724 0.977551 0.962355 2.811217 6.261288 6.239662 4.189680 6.736908 2.746461 4.355950 6.334368 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:1.2708,-1.461,.0609;.5918,-.5442,.9308;2.3899,-1.9777,.6819;.3518,-2.5231,-.2475;1.9436,-1.3144,-1.8329;-2.5382,-.7935,-1.0627;-.2629,1.8029,-1.5145;-2.7514,.7719,-.5484;-2.334,-1.2731,1.6218;-1.6428,.433,-1.7474;-1.0067,-.6064,1.9489;.3912,.3942,-1.7663;-2.7454,-3.0632,-.5119;-1.3232,-2.4609,-.2627;2.3323,1.9696,.7718;1.2485,1.2201,1.5364;.3158,2.7628,.4533;-.4403,3.9608,-.2478;-2.5003,.9671,1.3292;-2.0096,2.2236,.5053;2.9351,.4871,-.7282;4.2583,.7769,.0143;1.6005,-.7175,-1.1594;-2.5933,.1418,-1.3947;-1.9592,-.5294,2.1153;-.342,.9874,-2.0508;-2.2846,-2.2564,-.2605;1.5311,2.1203,1.3191;-.4683,3.0067,-.1241;-2.7538,1.5945,.6113;3.4915,1.2091,-.3749; 0.5304478 0.4385396 0.3275762 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= 1.93D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99240745278 -1012.99240745 1 1.009878791548e+03 -4.609667726901e+03 1.482748137379e+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 82.66% 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= 4.46D+01 9.86D-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= 2.45D+00 1.72D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.50D-02 1.46D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.23D-04 8.97D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.99D-07 2.82D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.96D-10 9.31D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.59D-13 2.79D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.54D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 543 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.502 0.924 96.258 -0.779 1.392 84.973 113.573 0.485 114.305 0.069 2.042 104.277 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10484.900S Wed Mar 13 09:24:19 2024 -24.66121 -24.65783 -24.63647 -19.19130 -19.17858 -19.15312 -19.14814 -19.14754 -19.14420 -19.13943 -19.13539 -19.12975 -6.86654 -1.20861 -1.16974 -1.15803 -1.09953 -1.06502 -1.04720 -1.04356 -1.03501 -1.03143 -1.02580 -1.02027 -1.01256 -0.60534 -0.59943 -0.58829 -0.58400 -0.56993 -0.56175 -0.56032 -0.55109 -0.54642 -0.54227 -0.53145 -0.51132 -0.50498 -0.46919 -0.45858 -0.45123 -0.43660 -0.43190 -0.42859 -0.42089 -0.41949 -0.41272 -0.40872 -0.40111 -0.39663 -0.38768 -0.37620 -0.37379 -0.36887 -0.35327 -0.35108 -0.34789 -0.33784 -0.33142 -0.32990 -0.32720 -0.02626 -0.00577 0.00630 0.02321 0.04032 0.04694 0.06393 0.06909 0.07998 0.08899 0.09306 0.09736 0.10587 0.11579 0.12065 0.12768 0.13517 0.14125 0.14215 0.15106 0.15932 0.16201 0.16401 0.16843 0.17803 0.18647 0.18901 0.19302 0.20003 0.20143 0.20450 0.20854 0.21070 0.21749 0.22539 0.22715 0.23238 0.23728 0.24229 0.24398 0.24806 0.25943 0.26233 0.26560 0.26812 0.27136 0.27942 0.28238 0.28826 0.28958 0.29573 0.29910 0.31593 0.31653 0.32402 0.32939 0.34131 0.34424 0.36364 0.36675 0.37449 0.38495 0.39916 0.41635 0.42346 0.43083 0.43996 0.45412 0.47103 0.47285 0.48160 0.48674 0.49249 0.50390 0.50548 0.52084 0.52450 0.53346 0.54672 0.55742 0.56681 0.57026 0.57471 0.58171 0.59312 0.59888 0.60131 0.61494 0.62671 0.63188 0.64717 0.64981 0.65681 0.68354 0.68627 0.76431 0.92158 0.92893 0.93926 0.94381 0.94876 0.95803 0.97095 0.97985 0.98305 0.98675 0.99679 1.00296 1.00860 1.01289 1.02592 1.03479 1.04042 1.04927 1.05787 1.06000 1.06909 1.08580 1.10034 1.11178 1.11778 1.12503 1.13746 1.15347 1.18627 1.19174 1.20654 1.22046 1.24212 1.26815 1.27415 1.28652 1.29467 1.30695 1.32739 1.33008 1.33354 1.35114 1.36721 1.36905 1.37159 1.38522 1.39549 1.39998 1.40734 1.40892 1.41692 1.42625 1.44046 1.44822 1.46218 1.47010 1.48297 1.50096 1.50731 1.50817 1.53110 1.53805 1.55168 1.56004 1.57626 1.59749 1.60235 1.61137 1.61941 1.63605 1.65620 1.65900 1.67154 1.68544 1.69942 1.70276 1.71547 1.74276 1.75341 1.75729 1.77295 1.79181 1.82782 1.83272 1.87429 1.96285 1.99442 2.00738 2.01996 2.03851 2.06500 2.09085 2.10361 2.14490 2.16247 2.18949 2.20732 2.23300 2.24479 2.25497 2.27240 2.28353 2.30041 2.31139 2.36299 2.38356 2.38965 2.42075 2.44129 2.46811 2.50280 2.52717 2.54201 2.57269 2.62002 2.66118 2.66775 2.67742 2.69811 2.72333 2.73239 2.74827 2.75616 2.77500 2.80527 2.82921 2.85003 2.91590 3.05420 3.06840 3.07463 3.09294 3.10301 3.10541 3.11199 3.12477 3.13117 3.13678 3.14015 3.14678 3.15984 3.16706 3.18554 3.19723 3.21201 3.26535 3.27307 3.29375 3.29612 3.30997 3.31639 3.32993 3.34568 3.35543 3.49781 3.50844 3.64701 3.65328 3.67641 3.69530 3.70399 3.72645 3.75246 3.78505 3.79363 3.80974 3.81186 3.83345 3.83806 3.84588 3.86745 3.87076 3.88235 3.88928 3.89153 3.90230 3.91012 3.92428 3.92645 3.92963 3.95980 3.98344 4.08490 4.22042 4.24073 4.35890 4.64937 4.67209 4.95665 4.96319 4.97806 4.99578 5.00811 5.01368 5.02162 5.14772 5.19703 5.30136 5.32728 5.39047 5.40044 5.41027 5.41444 5.43492 5.46790 5.55076 5.62018 5.62988 5.64306 5.64572 5.65774 5.68401 5.72255 5.73457 5.77468 6.31647 6.34912 6.37931 6.40777 6.43361 6.49351 6.56471 6.63956 6.66885 14.55603 49.86637 49.87738 49.88275 49.89652 49.90275 49.91676 49.93060 49.94589 49.96361 66.82735 66.84323 66.85308 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 0.937737 -0.490184 -0.328216 -0.411533 0.290259 0.426573 0.344667 0.428817 0.289245 0.464075 0.284290 0.396425 0.328340 0.318456 0.372996 0.262344 0.436347 0.311528 0.387392 0.371838 0.355152 0.269597 -0.823399 -0.616648 -0.555762 -0.650799 -0.708401 -0.605837 -0.794317 -0.651956 -0.639024 -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 0.937737 -0.490184 -0.328216 -0.411533 -0.533140 0.702816 0.017773 0.090292 -0.061606 0.029503 -0.046442 0.107274 -0.014274 0.00000 -5.88726511e-01 -3.05639777e-01 -1.05689915e+00 9.85019466e+01 9.24007534e-01 9.62582328e+01 -7.78902946e-01 1.39177478e+00 8.49731990e+01 -4.4305 -2.7646 -0.0005 0.0008 0.0010 3.8194 33.2353 34.3681 44.8096 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 33.2317 34.3667 44.8020 52.0789 63.1402 70.8293 81.7996 85.4703 101.2232 119.7031 129.6680 133.1810 147.3291 166.5692 178.3912 187.1473 212.7486 220.3380 243.4784 254.0968 267.7294 292.5554 300.5216 324.2417 338.4248 344.2518 358.2302 369.3282 384.6967 400.4726 433.0171 438.1704 447.6274 470.6061 486.1975 499.2132 503.8916 525.6416 536.2952 596.1770 640.3556 703.5779 717.1950 739.5891 747.8726 753.1093 761.5588 795.7683 827.0305 855.7185 862.5218 929.6409 963.2427 987.2479 1007.5729 1047.2218 1068.5971 1102.2248 1168.2733 1418.8517 1644.0588 1649.3357 1668.7472 1685.4041 1692.9194 1712.6068 1728.5351 1771.1132 1864.2826 2022.1646 2373.0278 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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/ CONF208 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 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4.636019 3.068604 0.968006 3.993349 0.969980 4.630765 3.733637 3.128819 5.144610 3.699390 4.333140 5.296511 1.774865 3.189620 5.750911 6.691598 4.840528 3.629381 0.000000 3.613134 3.479604 4.870499 4.007099 3.251083 2.995180 0.979252 2.847618 4.750302 1.446187 4.356557 0.985041 4.955026 4.006304 4.010389 3.930895 3.139331 3.478744 4.010407 3.292911 3.569188 5.046870 2.733968 2.492750 4.719332 0.000000 3.657409 3.553062 4.776643 2.649914 4.608383 1.687582 4.705066 3.077500 2.124151 3.139375 3.039216 4.056230 0.962601 0.982904 6.343509 5.272354 5.697649 6.484939 3.600578 4.553277 5.915335 7.217015 4.274427 2.670792 2.955032 4.183404 0.000000 3.804736 2.851759 4.235167 5.040420 4.679984 5.542738 3.368765 4.862673 5.152208 4.724810 3.777773 3.714595 6.964874 5.624566 0.981918 0.968159 1.624591 3.119088 4.193073 3.634466 2.971507 3.308287 3.768387 5.318745 4.453849 4.018440 6.017412 0.000000 4.797783 3.853018 5.801945 5.591665 5.235385 4.427966 1.850561 3.222914 4.984510 3.261679 4.200204 3.203219 6.494595 5.535733 3.117884 2.982736 1.003847 0.962462 3.225106 1.839866 4.277454 5.227952 4.384257 3.786465 4.443174 2.793880 5.569322 2.620316 0.000000 5.082852 3.983570 6.262735 5.228436 6.041569 2.924235 3.281289 1.421856 3.069196 2.854276 3.112111 4.121196 4.791219 4.388166 5.102353 4.124827 3.288133 3.418999 0.986565 0.980195 5.948434 7.084710 5.238380 2.481898 2.721065 3.643068 3.976045 4.374597 2.785406 0.000000 3.500125 3.631419 3.533518 4.878866 3.300013 6.390677 3.968270 6.260623 6.639604 5.370957 5.378636 3.494569 7.561138 6.054975 1.799182 2.946878 3.631140 4.800703 6.234116 5.662724 0.977551 0.962355 2.811217 6.261288 6.239662 4.189680 6.736908 2.746461 4.355950 6.334368 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:1.2708,-1.461,.0609;.5918,-.5442,.9308;2.3899,-1.9777,.6819;.3518,-2.5231,-.2475;1.9436,-1.3144,-1.8329;-2.5382,-.7935,-1.0627;-.2629,1.8029,-1.5145;-2.7514,.7719,-.5484;-2.334,-1.2731,1.6218;-1.6428,.433,-1.7474;-1.0067,-.6064,1.9489;.3912,.3942,-1.7663;-2.7454,-3.0632,-.5119;-1.3232,-2.4609,-.2627;2.3323,1.9696,.7718;1.2485,1.2201,1.5364;.3158,2.7628,.4533;-.4403,3.9608,-.2478;-2.5003,.9671,1.3292;-2.0096,2.2236,.5053;2.9351,.4871,-.7282;4.2583,.7769,.0143;1.6005,-.7175,-1.1594;-2.5933,.1418,-1.3947;-1.9592,-.5294,2.1153;-.342,.9874,-2.0508;-2.2846,-2.2564,-.2605;1.5311,2.1203,1.3191;-.4683,3.0067,-.1241;-2.7538,1.5945,.6113;3.4915,1.2091,-.3749; 0.5304478 0.4385396 0.3275762 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= 1.93D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99240745277 -1012.99240745 1 1.009878795975e+03 -4.609667727524e+03 1.482748133575e+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. PT92.700S Wed Mar 13 09:24:31 2024 -24.66121 -24.65783 -24.63647 -19.19130 -19.17858 -19.15311 -19.14814 -19.14754 -19.14420 -19.13943 -19.13539 -19.12975 -6.86654 -1.20861 -1.16974 -1.15803 -1.09953 -1.06502 -1.04720 -1.04356 -1.03501 -1.03143 -1.02580 -1.02027 -1.01256 -0.60534 -0.59943 -0.58829 -0.58400 -0.56993 -0.56175 -0.56032 -0.55109 -0.54642 -0.54227 -0.53145 -0.51132 -0.50498 -0.46919 -0.45858 -0.45123 -0.43660 -0.43190 -0.42859 -0.42089 -0.41949 -0.41272 -0.40872 -0.40111 -0.39663 -0.38768 -0.37620 -0.37379 -0.36887 -0.35327 -0.35108 -0.34789 -0.33784 -0.33142 -0.32990 -0.32720 -0.02626 -0.00577 0.00630 0.02321 0.04032 0.04694 0.06393 0.06909 0.07998 0.08899 0.09306 0.09736 0.10587 0.11579 0.12065 0.12768 0.13517 0.14125 0.14215 0.15106 0.15932 0.16201 0.16401 0.16843 0.17803 0.18647 0.18901 0.19302 0.20003 0.20143 0.20450 0.20854 0.21070 0.21749 0.22539 0.22715 0.23238 0.23728 0.24229 0.24398 0.24806 0.25943 0.26233 0.26560 0.26812 0.27136 0.27942 0.28238 0.28826 0.28958 0.29573 0.29910 0.31593 0.31653 0.32402 0.32939 0.34131 0.34424 0.36364 0.36675 0.37449 0.38495 0.39916 0.41635 0.42346 0.43083 0.43996 0.45412 0.47103 0.47285 0.48160 0.48674 0.49249 0.50390 0.50548 0.52084 0.52450 0.53346 0.54672 0.55742 0.56681 0.57026 0.57471 0.58171 0.59312 0.59888 0.60131 0.61494 0.62671 0.63188 0.64717 0.64981 0.65681 0.68354 0.68627 0.76431 0.92158 0.92893 0.93926 0.94381 0.94876 0.95803 0.97095 0.97985 0.98305 0.98675 0.99679 1.00296 1.00860 1.01289 1.02592 1.03479 1.04042 1.04927 1.05787 1.06000 1.06909 1.08580 1.10034 1.11178 1.11778 1.12503 1.13746 1.15347 1.18627 1.19174 1.20654 1.22046 1.24212 1.26815 1.27415 1.28652 1.29467 1.30695 1.32739 1.33008 1.33354 1.35114 1.36721 1.36905 1.37159 1.38522 1.39549 1.39998 1.40734 1.40892 1.41692 1.42625 1.44046 1.44822 1.46218 1.47010 1.48297 1.50096 1.50731 1.50817 1.53110 1.53805 1.55168 1.56004 1.57625 1.59749 1.60235 1.61137 1.61941 1.63605 1.65620 1.65900 1.67154 1.68544 1.69942 1.70276 1.71547 1.74276 1.75341 1.75729 1.77295 1.79181 1.82782 1.83272 1.87429 1.96285 1.99442 2.00738 2.01996 2.03851 2.06500 2.09085 2.10361 2.14490 2.16247 2.18949 2.20732 2.23300 2.24479 2.25497 2.27240 2.28353 2.30041 2.31139 2.36299 2.38356 2.38965 2.42075 2.44129 2.46811 2.50280 2.52717 2.54201 2.57269 2.62002 2.66118 2.66775 2.67742 2.69811 2.72333 2.73239 2.74827 2.75616 2.77500 2.80527 2.82921 2.85003 2.91590 3.05420 3.06840 3.07463 3.09294 3.10301 3.10541 3.11199 3.12477 3.13117 3.13678 3.14015 3.14678 3.15984 3.16706 3.18554 3.19723 3.21201 3.26535 3.27307 3.29375 3.29612 3.30997 3.31639 3.32993 3.34568 3.35543 3.49781 3.50844 3.64701 3.65328 3.67641 3.69530 3.70399 3.72645 3.75246 3.78505 3.79363 3.80974 3.81186 3.83345 3.83806 3.84588 3.86745 3.87076 3.88235 3.88928 3.89153 3.90230 3.91012 3.92428 3.92645 3.92963 3.95980 3.98344 4.08490 4.22042 4.24073 4.35890 4.64937 4.67209 4.95665 4.96319 4.97806 4.99578 5.00811 5.01368 5.02162 5.14772 5.19703 5.30136 5.32728 5.39047 5.40044 5.41027 5.41444 5.43492 5.46790 5.55076 5.62018 5.62988 5.64306 5.64572 5.65774 5.68401 5.72255 5.73457 5.77468 6.31647 6.34912 6.37931 6.40777 6.43361 6.49351 6.56471 6.63956 6.66885 14.55603 49.86637 49.87738 49.88275 49.89652 49.90275 49.91676 49.93060 49.94589 49.96361 66.82735 66.84323 66.85308 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 0.937737 -0.490184 -0.328216 -0.411533 0.290259 0.426573 0.344667 0.428817 0.289245 0.464074 0.284290 0.396425 0.328340 0.318456 0.372996 0.262344 0.436346 0.311528 0.387392 0.371838 0.355152 0.269597 -0.823398 -0.616648 -0.555762 -0.650800 -0.708402 -0.605837 -0.794317 -0.651956 -0.639024 -0.00000 -1.4964 -0.7769 -2.6864 3.1716 -80.2664 -72.0320 -90.0043 9.1619 0.0527 4.8110 0.5012 8.7356 -9.2367 9.1619 0.0527 4.8110 39.5470 21.6165 -6.7343 -51.3320 -44.8745 -10.8346 15.5898 -19.8913 -22.1077 6.9455 -1824.5229 -1173.1039 -776.8561 112.2175 48.1525 80.9170 -13.9377 5.8426 26.0517 -573.9271 -484.7415 -377.5181 45.5581 3.7725 -25.6043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF208 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9924075 RMSD=3.422e-09 Dipole=0.5094059,-0.1303296,-1.1316233 Quadrupole=-4.3999504,3.7943198,0.6056307,0.6458497,3.6898784,8.5346404 PG=C01 [X(B1F3H18O9)] 0 0.67766213 -1.6575118391 0.8370778194 0 -0.4109500684 -0.7296446834 0.9469707678 0 0.8193579292 -2.3770283943 2.0063096869 0 0.3752515107 -2.5497469067 -0.2492990834 0 2.6098707677 -1.4503861988 0.303860769 0 -0.6244649456 -0.3672871389 -2.7484733242 0 1.1102605667 1.9100562011 -0.7668707475 0 -1.1426675466 1.1641905899 -2.3659450697 0 -2.6913446664 -1.0926944982 -1.1114346876 0 0.4727477913 0.7730592812 -2.2282933272 0 -2.1716843037 -0.6498384687 0.2476584411 0 1.6752212469 0.4489531739 -0.6195833882 0 -1.2269906176 -2.6228805234 -2.9662732808 0 -0.5895971374 -2.2503731439 -1.5869358938 0 0.77259069 1.5174937249 2.6568443018 0 -0.4922500261 0.8675987747 2.1102309118 0 -0.1344850731 2.6113352286 0.9902855188 0 0.0112403847 3.9583048247 0.1761654531 0 -2.5170722779 1.1649582361 -1.0476622932 0 -1.5427938839 2.4037445834 -0.9265869329 0 2.3195792299 0.0947004374 2.0294433636 0 2.4940278491 0.1318025843 3.5637193785 0 1.8720054818 -0.869119936 0.5165276651 0 -0.373028063 0.5907983967 -2.8317058224 0 -2.8617499429 -0.4531769108 -0.4050244209 0 1.4869805495 1.1613607152 -1.273300511 0 -1.1497092924 -1.9129699499 -2.3207848196 0 -0.1372213777 1.7337272855 2.3574326987 0 -0.1199612853 3.0108167319 0.0694640951 0 -2.0728541882 1.8794417321 -1.5629234258 0 2.3686675687 0.6988790905 2.7963621575 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:.6777,-1.6575,.8371;-.4109,-.7296,.947;.8194,-2.377,2.0063;.3753,-2.5497,-.2493;2.6099,-1.4504,.3039;-.6245,-.3673,-2.7485;1.1103,1.9101,-.7669;-1.1427,1.1642,-2.3659;-2.6913,-1.0927,-1.1114;.4727,.7731,-2.2283;-2.1717,-.6498,.2477;1.6752,.449,-.6196;-1.227,-2.6229,-2.9663;-.5896,-2.2504,-1.5869;.7726,1.5175,2.6568;-.4923,.8676,2.1102;-.1345,2.6113,.9903;.0112,3.9583,.1762;-2.5171,1.165,-1.0477;-1.5428,2.4037,-.9266;2.3196,.0947,2.0294;2.494,.1318,3.5637;1.872,-.8691,.5165;-.373,.5908,-2.8317;-2.8617,-.4532,-.405;1.487,1.1614,-1.2733;-1.1497,-1.913,-2.3208;-.1372,1.7337,2.3574;-.12,3.0108,.0695;-2.0729,1.8794,-1.5629;2.3687,.6989,2.7964; 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/ CONF208 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 1104.0831081211 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) -0.0347175995 0.000000 1.434605 0.000000 1.380176 2.312948 0.000000 1.437967 2.315588 2.305392 0.000000 2.015106 3.171501 2.638737 2.551098 0.000000 4.026958 3.719301 5.360191 3.465319 4.577202 0.000000 3.935395 3.495619 5.114122 4.549501 3.832476 3.481711 0.000000 4.640578 3.885542 5.958724 4.536254 5.295793 1.661411 2.861650 0.000000 3.932674 3.093386 4.867738 3.502898 5.498535 2.734612 4.856690 3.010935 0.000000 3.917418 3.622339 5.289145 3.868716 3.990339 1.665789 1.958300 1.667782 3.839257 0.000000 3.079220 1.896205 3.875871 3.216131 4.848433 3.383863 4.284098 3.343726 1.520954 3.892043 0.000000 2.748487 2.862743 3.951454 3.289260 2.309504 3.238360 1.573435 3.391436 4.656769 2.034437 4.093670 0.000000 4.361779 4.423092 5.382803 3.155072 5.175908 2.344819 5.554064 3.835285 2.815356 3.868609 3.887763 4.833834 0.000000 2.798799 2.960610 3.861685 1.676255 3.801537 2.212781 4.568500 3.545700 2.446153 3.268189 2.903523 3.653975 1.564482 0.000000 3.660768 3.061710 3.948757 5.014578 4.209565 5.892506 3.462651 5.387156 5.745595 4.950622 4.378386 3.562513 7.263641 5.836270 0.000000 3.060359 1.977617 3.501246 4.242428 4.273076 5.014921 3.454341 4.532898 4.365535 4.445554 2.931261 3.510710 6.204368 4.837382 1.523474 0.000000 4.348116 3.352679 5.179372 5.332276 4.949773 4.805267 2.264681 3.791430 4.967353 3.755961 3.916239 3.246939 6.651687 5.521359 2.190136 2.103067 0.000000 5.693709 4.769618 6.643713 6.532095 6.001927 5.260074 2.508483 3.949798 5.871497 4.017487 5.099535 3.964543 7.397306 6.482069 3.562440 3.680567 1.580618 0.000000 4.660999 3.464655 5.744927 4.775139 5.912037 2.970269 3.713699 1.904431 2.265267 3.238286 2.256244 4.274487 4.437691 3.958594 4.966843 3.763060 3.452819 3.961427 0.000000 4.953256 3.822227 6.085839 5.354876 5.797668 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4.636019 3.068604 0.968006 3.993349 0.969980 4.630765 3.733637 3.128819 5.144610 3.699390 4.333140 5.296511 1.774865 3.189620 5.750911 6.691598 4.840528 3.629381 0.000000 3.613134 3.479604 4.870499 4.007099 3.251083 2.995180 0.979252 2.847618 4.750302 1.446187 4.356557 0.985041 4.955026 4.006304 4.010389 3.930895 3.139331 3.478744 4.010407 3.292911 3.569188 5.046870 2.733968 2.492750 4.719332 0.000000 3.657409 3.553062 4.776643 2.649914 4.608383 1.687582 4.705066 3.077500 2.124151 3.139375 3.039216 4.056230 0.962601 0.982904 6.343509 5.272354 5.697649 6.484939 3.600578 4.553277 5.915335 7.217015 4.274427 2.670792 2.955032 4.183404 0.000000 3.804736 2.851759 4.235167 5.040420 4.679984 5.542738 3.368765 4.862673 5.152208 4.724810 3.777773 3.714595 6.964874 5.624566 0.981918 0.968159 1.624591 3.119088 4.193073 3.634466 2.971507 3.308287 3.768387 5.318745 4.453849 4.018440 6.017412 0.000000 4.797783 3.853018 5.801945 5.591665 5.235385 4.427966 1.850561 3.222914 4.984510 3.261679 4.200204 3.203219 6.494595 5.535733 3.117884 2.982736 1.003847 0.962462 3.225106 1.839866 4.277454 5.227952 4.384257 3.786465 4.443174 2.793880 5.569322 2.620316 0.000000 5.082852 3.983570 6.262735 5.228436 6.041569 2.924235 3.281289 1.421856 3.069196 2.854276 3.112111 4.121196 4.791219 4.388166 5.102353 4.124827 3.288133 3.418999 0.986565 0.980195 5.948434 7.084710 5.238380 2.481898 2.721065 3.643068 3.976045 4.374597 2.785406 0.000000 3.500125 3.631419 3.533518 4.878866 3.300013 6.390677 3.968270 6.260623 6.639604 5.370957 5.378636 3.494569 7.561138 6.054975 1.799182 2.946878 3.631140 4.800703 6.234116 5.662724 0.977551 0.962355 2.811217 6.261288 6.239662 4.189680 6.736908 2.746461 4.355950 6.334368 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:1.2708,-1.461,.0609;.5918,-.5442,.9308;2.3899,-1.9777,.6819;.3518,-2.5231,-.2475;1.9436,-1.3144,-1.8329;-2.5382,-.7935,-1.0627;-.2629,1.8029,-1.5145;-2.7514,.7719,-.5484;-2.334,-1.2731,1.6218;-1.6428,.433,-1.7474;-1.0067,-.6064,1.9489;.3912,.3942,-1.7663;-2.7454,-3.0632,-.5119;-1.3232,-2.4609,-.2627;2.3323,1.9696,.7718;1.2485,1.2201,1.5364;.3158,2.7628,.4533;-.4403,3.9608,-.2478;-2.5003,.9671,1.3292;-2.0096,2.2236,.5053;2.9351,.4871,-.7282;4.2583,.7769,.0143;1.6005,-.7175,-1.1594;-2.5933,.1418,-1.3947;-1.9592,-.5294,2.1153;-.342,.9874,-2.0508;-2.2846,-2.2564,-.2605;1.5311,2.1203,1.3191;-.4683,3.0067,-.1241;-2.7538,1.5945,.6113;3.4915,1.2091,-.3749; 0.5304478 0.4385396 0.3275762 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= 1.93D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99240745277 -1012.99240745 1 1.009878795975e+03 -4.609667727524e+03 1.482748133575e+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. 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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 0.937737 -0.490184 -0.328216 -0.411533 0.290259 0.426573 0.344667 0.428817 0.289245 0.464074 0.284290 0.396425 0.328340 0.318456 0.372996 0.262344 0.436346 0.311528 0.387392 0.371838 0.355152 0.269597 -0.823398 -0.616648 -0.555762 -0.650800 -0.708402 -0.605837 -0.794317 -0.651956 -0.639024 -0.00000 -1.4964 -0.7769 -2.6864 3.1716 -80.2664 -72.0320 -90.0043 9.1619 0.0527 4.8110 0.5012 8.7356 -9.2367 9.1619 0.0527 4.8110 39.5470 21.6165 -6.7343 -51.3320 -44.8745 -10.8346 15.5898 -19.8913 -22.1077 6.9455 -1824.5229 -1173.1039 -776.8561 112.2175 48.1525 80.9170 -13.9377 5.8426 26.0517 -573.9271 -484.7415 -377.5181 45.5581 3.7725 -25.6043 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF208 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9924075 RMSD=3.422e-09 Dipole=0.5094059,-0.1303296,-1.1316233 Quadrupole=-4.3999504,3.7943198,0.6056307,0.6458497,3.6898784,8.5346404 PG=C01 [X(B1F3H18O9)] 0 0.67766213 -1.6575118391 0.8370778194 0 -0.4109500684 -0.7296446834 0.9469707678 0 0.8193579292 -2.3770283943 2.0063096869 0 0.3752515107 -2.5497469067 -0.2492990834 0 2.6098707677 -1.4503861988 0.303860769 0 -0.6244649456 -0.3672871389 -2.7484733242 0 1.1102605667 1.9100562011 -0.7668707475 0 -1.1426675466 1.1641905899 -2.3659450697 0 -2.6913446664 -1.0926944982 -1.1114346876 0 0.4727477913 0.7730592812 -2.2282933272 0 -2.1716843037 -0.6498384687 0.2476584411 0 1.6752212469 0.4489531739 -0.6195833882 0 -1.2269906176 -2.6228805234 -2.9662732808 0 -0.5895971374 -2.2503731439 -1.5869358938 0 0.77259069 1.5174937249 2.6568443018 0 -0.4922500261 0.8675987747 2.1102309118 0 -0.1344850731 2.6113352286 0.9902855188 0 0.0112403847 3.9583048247 0.1761654531 0 -2.5170722779 1.1649582361 -1.0476622932 0 -1.5427938839 2.4037445834 -0.9265869329 0 2.3195792299 0.0947004374 2.0294433636 0 2.4940278491 0.1318025843 3.5637193785 0 1.8720054818 -0.869119936 0.5165276651 0 -0.373028063 0.5907983967 -2.8317058224 0 -2.8617499429 -0.4531769108 -0.4050244209 0 1.4869805495 1.1613607152 -1.273300511 0 -1.1497092924 -1.9129699499 -2.3207848196 0 -0.1372213777 1.7337272855 2.3574326987 0 -0.1199612853 3.0108167319 0.0694640951 0 -2.0728541882 1.8794417321 -1.5629234258 0 2.3686675687 0.6988790905 2.7963621575 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=checkguess=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:.6777,-1.6575,.8371;-.4109,-.7296,.947;.8194,-2.377,2.0063;.3753,-2.5497,-.2493;2.6099,-1.4504,.3039;-.6245,-.3673,-2.7485;1.1103,1.9101,-.7669;-1.1427,1.1642,-2.3659;-2.6913,-1.0927,-1.1114;.4727,.7731,-2.2283;-2.1717,-.6498,.2477;1.6752,.449,-.6196;-1.227,-2.6229,-2.9663;-.5896,-2.2504,-1.5869;.7726,1.5175,2.6568;-.4923,.8676,2.1102;-.1345,2.6113,.9903;.0112,3.9583,.1762;-2.5171,1.165,-1.0477;-1.5428,2.4037,-.9266;2.3196,.0947,2.0294;2.494,.1318,3.5637;1.872,-.8691,.5165;-.373,.5908,-2.8317;-2.8617,-.4532,-.405;1.487,1.1614,-1.2733;-1.1497,-1.913,-2.3208;-.1372,1.7337,2.3574;-.12,3.0108,.0695;-2.0729,1.8794,-1.5629;2.3687,.6989,2.7964; 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/ CONF208 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 1104.0831081211 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) -0.0347175995 0.000000 1.434605 0.000000 1.380176 2.312948 0.000000 1.437967 2.315588 2.305392 0.000000 2.015106 3.171501 2.638737 2.551098 0.000000 4.026958 3.719301 5.360191 3.465319 4.577202 0.000000 3.935395 3.495619 5.114122 4.549501 3.832476 3.481711 0.000000 4.640578 3.885542 5.958724 4.536254 5.295793 1.661411 2.861650 0.000000 3.932674 3.093386 4.867738 3.502898 5.498535 2.734612 4.856690 3.010935 0.000000 3.917418 3.622339 5.289145 3.868716 3.990339 1.665789 1.958300 1.667782 3.839257 0.000000 3.079220 1.896205 3.875871 3.216131 4.848433 3.383863 4.284098 3.343726 1.520954 3.892043 0.000000 2.748487 2.862743 3.951454 3.289260 2.309504 3.238360 1.573435 3.391436 4.656769 2.034437 4.093670 0.000000 4.361779 4.423092 5.382803 3.155072 5.175908 2.344819 5.554064 3.835285 2.815356 3.868609 3.887763 4.833834 0.000000 2.798799 2.960610 3.861685 1.676255 3.801537 2.212781 4.568500 3.545700 2.446153 3.268189 2.903523 3.653975 1.564482 0.000000 3.660768 3.061710 3.948757 5.014578 4.209565 5.892506 3.462651 5.387156 5.745595 4.950622 4.378386 3.562513 7.263641 5.836270 0.000000 3.060359 1.977617 3.501246 4.242428 4.273076 5.014921 3.454341 4.532898 4.365535 4.445554 2.931261 3.510710 6.204368 4.837382 1.523474 0.000000 4.348116 3.352679 5.179372 5.332276 4.949773 4.805267 2.264681 3.791430 4.967353 3.755961 3.916239 3.246939 6.651687 5.521359 2.190136 2.103067 0.000000 5.693709 4.769618 6.643713 6.532095 6.001927 5.260074 2.508483 3.949798 5.871497 4.017487 5.099535 3.964543 7.397306 6.482069 3.562440 3.680567 1.580618 0.000000 4.660999 3.464655 5.744927 4.775139 5.912037 2.970269 3.713699 1.904431 2.265267 3.238286 2.256244 4.274487 4.437691 3.958594 4.966843 3.763060 3.452819 3.961427 0.000000 4.953256 3.822227 6.085839 5.354876 5.797668 3.441107 2.703319 1.941223 3.684891 2.901031 3.331475 3.777709 5.433876 4.796400 4.357456 3.561692 2.387641 2.459216 1.580655 0.000000 2.681021 3.050751 2.891478 3.995770 2.334352 5.631103 3.546455 5.696525 6.031947 4.690339 4.888818 2.749188 6.702282 5.200084 2.193433 2.917239 3.665478 4.867289 5.831572 5.384025 0.000000 3.733016 4.003544 3.394743 5.120452 3.625385 7.058177 4.881701 7.032233 7.088339 6.167998 5.777205 4.274465 8.004690 6.458541 2.388704 3.401747 4.436184 5.681714 6.887915 6.451395 1.544607 0.000000 1.466550 2.327363 2.366708 2.377240 0.963090 4.140584 3.154550 4.640178 4.850197 3.491234 4.058547 1.751225 4.980899 3.520214 3.389040 3.338531 4.045246 5.184817 5.084109 4.945207 1.848834 3.267129 0.000000 4.429314 4.002925 5.799670 4.134220 4.784966 0.994020 2.864285 1.066797 3.341867 1.054828 3.775822 3.018101 3.327926 3.109439 5.682903 4.951118 4.329791 4.531562 2.847700 2.878299 5.579159 7.023685 4.287447 0.000000 3.939629 2.812605 4.802738 3.859797 5.606744 3.241076 4.636019 3.068604 0.968006 3.993349 0.969980 4.630765 3.733637 3.128819 5.144610 3.699390 4.333140 5.296511 1.774865 3.189620 5.750911 6.691598 4.840528 3.629381 0.000000 3.613134 3.479604 4.870499 4.007099 3.251083 2.995180 0.979252 2.847618 4.750302 1.446187 4.356557 0.985041 4.955026 4.006304 4.010389 3.930895 3.139331 3.478744 4.010407 3.292911 3.569188 5.046870 2.733968 2.492750 4.719332 0.000000 3.657409 3.553062 4.776643 2.649914 4.608383 1.687582 4.705066 3.077500 2.124151 3.139375 3.039216 4.056230 0.962601 0.982904 6.343509 5.272354 5.697649 6.484939 3.600578 4.553277 5.915335 7.217015 4.274427 2.670792 2.955032 4.183404 0.000000 3.804736 2.851759 4.235167 5.040420 4.679984 5.542738 3.368765 4.862673 5.152208 4.724810 3.777773 3.714595 6.964874 5.624566 0.981918 0.968159 1.624591 3.119088 4.193073 3.634466 2.971507 3.308287 3.768387 5.318745 4.453849 4.018440 6.017412 0.000000 4.797783 3.853018 5.801945 5.591665 5.235385 4.427966 1.850561 3.222914 4.984510 3.261679 4.200204 3.203219 6.494595 5.535733 3.117884 2.982736 1.003847 0.962462 3.225106 1.839866 4.277454 5.227952 4.384257 3.786465 4.443174 2.793880 5.569322 2.620316 0.000000 5.082852 3.983570 6.262735 5.228436 6.041569 2.924235 3.281289 1.421856 3.069196 2.854276 3.112111 4.121196 4.791219 4.388166 5.102353 4.124827 3.288133 3.418999 0.986565 0.980195 5.948434 7.084710 5.238380 2.481898 2.721065 3.643068 3.976045 4.374597 2.785406 0.000000 3.500125 3.631419 3.533518 4.878866 3.300013 6.390677 3.968270 6.260623 6.639604 5.370957 5.378636 3.494569 7.561138 6.054975 1.799182 2.946878 3.631140 4.800703 6.234116 5.662724 0.977551 0.962355 2.811217 6.261288 6.239662 4.189680 6.736908 2.746461 4.355950 6.334368 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:1.2708,-1.461,.0609;.5918,-.5442,.9308;2.3899,-1.9777,.6819;.3518,-2.5231,-.2475;1.9436,-1.3144,-1.8329;-2.5382,-.7935,-1.0627;-.2629,1.8029,-1.5145;-2.7514,.7719,-.5484;-2.334,-1.2731,1.6218;-1.6428,.433,-1.7474;-1.0067,-.6064,1.9489;.3912,.3942,-1.7663;-2.7454,-3.0632,-.5119;-1.3232,-2.4609,-.2627;2.3323,1.9696,.7718;1.2485,1.2201,1.5364;.3158,2.7628,.4533;-.4403,3.9608,-.2478;-2.5003,.9671,1.3292;-2.0096,2.2236,.5053;2.9351,.4871,-.7282;4.2583,.7769,.0143;1.6005,-.7175,-1.1594;-2.5933,.1418,-1.3947;-1.9592,-.5294,2.1153;-.342,.9874,-2.0508;-2.2846,-2.2564,-.2605;1.5311,2.1203,1.3191;-.4683,3.0067,-.1241;-2.7538,1.5945,.6113;3.4915,1.2091,-.3749; 0.5304478 0.4385396 0.3275762 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= 4.75D-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= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99947696300 -1013.04198569862 -0.042508735622 -1013.04220001689 -0.000214318268 -1013.04251715875 -0.000317141856 -1013.04253716072 -0.000020001979 -1013.04253869349 -0.000001532767 -1013.04253882180 -0.000000128304 -1013.04253883883 -0.000000017037 -1013.04253883891 -0.000000000080 -1013.04253883907 -0.000000000154 -1013.04253884 10 1.009727259935e+03 -4.609964046603e+03 1.483145857307e+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. PT3374S Wed Mar 13 09:41:12 2024 -24.65669 -24.65401 -24.63271 -19.18977 -19.17549 -19.15116 -19.14753 -19.14603 -19.13971 -19.13838 -19.13368 -19.12838 -6.85405 -1.20269 -1.16463 -1.15271 -1.09674 -1.06117 -1.04456 -1.04090 -1.03190 -1.02804 -1.02314 -1.01651 -1.00962 -0.60236 -0.59464 -0.58339 -0.58152 -0.56708 -0.55947 -0.55753 -0.54767 -0.54356 -0.53863 -0.52744 -0.50631 -0.50013 -0.46723 -0.45627 -0.44863 -0.43401 -0.43052 -0.42680 -0.41891 -0.41696 -0.41142 -0.40652 -0.39993 -0.39389 -0.38595 -0.37336 -0.37168 -0.36601 -0.35187 -0.35064 -0.34694 -0.33504 -0.33109 -0.32867 -0.32642 -0.02500 -0.00510 0.00631 0.02336 0.04006 0.04655 0.06311 0.06856 0.07964 0.08773 0.09278 0.09687 0.10504 0.11513 0.11944 0.12536 0.13335 0.14044 0.14124 0.14839 0.15704 0.15983 0.16187 0.16747 0.17606 0.18416 0.18544 0.19009 0.19527 0.19700 0.20143 0.20413 0.20754 0.21463 0.22107 0.22323 0.22766 0.23198 0.23624 0.24067 0.24218 0.25304 0.25700 0.26153 0.26549 0.26770 0.27293 0.27752 0.28111 0.28853 0.29106 0.29219 0.29775 0.30882 0.31386 0.31852 0.33224 0.33853 0.34828 0.35529 0.36540 0.37605 0.37949 0.38904 0.39838 0.40845 0.41325 0.42504 0.42864 0.44151 0.44618 0.45941 0.47049 0.47232 0.47784 0.48055 0.49380 0.50035 0.50736 0.51030 0.51354 0.52530 0.53552 0.53695 0.53987 0.54735 0.55897 0.56446 0.56887 0.57056 0.58464 0.59377 0.59672 0.60582 0.60940 0.61734 0.62365 0.63338 0.64110 0.65164 0.66311 0.67361 0.68829 0.69412 0.70066 0.70929 0.71623 0.73144 0.73513 0.74295 0.75592 0.76355 0.78220 0.79198 0.80267 0.80874 0.81591 0.81851 0.83436 0.84331 0.84812 0.85250 0.86885 0.87135 0.87738 0.89095 0.90465 0.90891 0.91309 0.92498 0.92679 0.93521 0.93978 0.94125 0.95492 0.96260 0.96460 0.96698 0.97945 0.98173 0.98788 0.99773 1.00450 1.00614 1.01365 1.02106 1.02725 1.03749 1.04287 1.04557 1.06179 1.07165 1.07417 1.08170 1.08984 1.09472 1.10103 1.11322 1.11451 1.12361 1.12792 1.13469 1.14004 1.14211 1.15118 1.16454 1.17111 1.17390 1.17991 1.19627 1.19777 1.20139 1.21377 1.22453 1.23163 1.24414 1.25809 1.26549 1.27054 1.28239 1.29840 1.30125 1.31028 1.31687 1.32671 1.33023 1.34701 1.35254 1.35611 1.35648 1.36709 1.36993 1.38225 1.38856 1.39864 1.40451 1.40710 1.41153 1.42314 1.42999 1.44114 1.45824 1.46397 1.47144 1.47852 1.48241 1.49407 1.50122 1.50489 1.51529 1.52234 1.53547 1.54095 1.54874 1.56898 1.57827 1.58019 1.59043 1.60220 1.61214 1.63140 1.64187 1.65141 1.66014 1.67118 1.68168 1.68684 1.72279 1.72592 1.74189 1.77247 1.77548 1.78407 1.78885 1.80637 1.81837 1.83137 1.85667 1.85763 1.87884 1.88904 1.89550 1.90803 1.92343 1.93169 1.95096 1.97533 2.00308 2.02226 2.06028 2.07749 2.09582 2.10357 2.13262 2.16078 2.16714 2.18488 2.19140 2.21187 2.23814 2.26381 2.27003 2.27167 2.29733 2.32436 2.34959 2.37237 2.48733 2.53299 2.56653 2.61325 2.66856 2.67595 2.70634 2.72128 2.73388 2.74233 2.74818 2.76273 2.77686 2.78804 2.80276 2.82257 2.83854 2.85595 2.86763 2.88828 2.90122 2.94704 2.97112 3.00252 3.01491 3.03778 3.07203 3.09647 3.12029 3.15683 3.16641 3.18823 3.20041 3.21748 3.22968 3.24673 3.25909 3.27509 3.29283 3.30732 3.32097 3.32289 3.33377 3.33648 3.34709 3.35792 3.36750 3.39228 3.39494 3.40861 3.42323 3.42481 3.42996 3.44558 3.44997 3.45551 3.46774 3.47517 3.47911 3.49573 3.50406 3.51096 3.52787 3.53153 3.54687 3.55841 3.56964 3.57501 3.58416 3.58491 3.61717 3.65469 3.78170 3.78341 3.81429 3.82630 3.85919 3.88980 3.91785 3.92819 3.94416 3.97496 3.98813 4.01816 4.03335 4.05588 4.06992 4.08174 4.10483 4.10938 4.13091 4.15070 4.16153 4.17277 4.18836 4.19350 4.21562 4.23629 4.25390 4.26699 4.29794 4.31127 4.31995 4.32565 4.33846 4.34650 4.35392 4.36954 4.39175 4.41862 4.58084 4.61049 4.62882 4.63781 4.64982 4.66387 4.68258 4.69276 4.69417 4.70600 4.70998 4.71691 4.73282 4.73836 4.75646 4.76007 4.79831 4.82003 4.82283 4.83436 4.84329 4.84524 4.85121 4.86996 4.88454 4.88880 4.92239 4.94880 4.97795 4.99282 4.99993 5.01236 5.03887 5.04759 5.05588 5.06074 5.06832 5.07510 5.08600 5.08837 5.11601 5.13826 5.14750 5.15910 5.16140 5.17174 5.17878 5.19275 5.20055 5.21617 5.23675 5.23897 5.25094 5.25601 5.26827 5.28314 5.28683 5.29230 5.31409 5.31725 5.33393 5.34022 5.34906 5.35749 5.36254 5.37220 5.38384 5.39714 5.41077 5.42685 5.43441 5.43924 5.44092 5.45458 5.46706 5.47612 5.48276 5.49994 5.52404 5.52655 5.53346 5.55133 5.56640 5.57532 5.58192 5.59246 5.60483 5.60771 5.61747 5.62411 5.62922 5.64232 5.67670 5.69978 5.71550 5.72508 5.72901 5.74373 5.75374 5.77351 5.78782 5.80211 5.80922 5.83505 5.84220 5.88134 5.90255 5.92204 5.95102 6.11219 6.40423 6.49919 6.50349 6.53299 6.55060 6.62057 6.64499 6.65277 6.65987 6.66561 6.66858 6.69283 6.71612 6.73415 6.73620 6.77775 6.82931 6.87414 6.88580 6.88878 6.92138 6.94289 6.96358 6.97009 6.97778 6.98308 6.99994 7.01049 7.01901 7.02426 7.03264 7.05037 7.06732 7.08481 7.09365 7.11851 7.13757 7.14338 7.17524 7.25960 7.34742 7.37188 7.38917 7.44069 7.47645 7.66789 8.03668 8.06918 14.33795 14.35479 14.36170 14.36937 14.37085 14.37705 14.37936 14.38136 14.40074 14.40317 14.41123 14.41440 14.41821 14.42439 14.42943 14.43283 14.43490 14.44295 14.44552 14.45168 14.46207 14.46449 14.47256 14.47709 14.50092 14.52787 14.58342 14.63871 14.64918 14.65829 14.66391 14.66563 14.67032 14.67599 14.69123 14.79693 14.87347 14.97943 15.00984 15.01604 15.02010 15.03050 15.07390 15.08696 15.09245 16.01135 19.34734 19.35922 19.36780 19.37789 19.38841 19.39541 19.43341 19.44329 19.45594 19.49303 19.55200 19.58284 19.61141 19.63540 19.65424 49.99146 50.00730 50.01428 50.02666 50.03858 50.04402 50.05727 50.09006 50.15907 66.99328 67.05675 67.08940 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 1.076335 -0.441977 -0.394336 -0.432260 0.252313 0.436288 0.340762 0.568870 0.253010 0.565371 0.303447 0.479336 0.279933 0.373444 0.391006 0.297219 0.514159 0.267055 0.384915 0.372736 0.417874 0.234099 -0.964441 -0.752169 -0.550999 -0.751734 -0.663909 -0.691229 -0.775141 -0.732063 -0.657914 -0.00000 -1.7236 -0.5274 -2.6408 3.1973 -79.0641 -71.6206 -88.7484 9.0035 0.0375 4.6646 0.7469 8.1905 -8.9374 9.0035 0.0375 4.6646 34.5168 22.2389 -6.5864 -49.5627 -41.6808 -10.5442 14.0310 -18.6763 -21.5288 6.9363 -1807.2128 -1172.1674 -765.0907 110.9086 47.1490 79.2973 -13.0168 5.3891 25.1184 -566.6094 -478.6258 -375.4310 44.1756 4.0675 -25.0854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF208 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0425388 RMSD=2.673e-09 Dipole=0.4441669,-0.0223619,-1.1766823 Quadrupole=-4.1798492,3.455586,0.7242632,0.6587168,3.6740276,8.2889334 PG=C01[X(B1F3H18O9)] 0 0.67766213 -1.6575118391 0.8370778194 0 -0.4109500684 -0.7296446834 0.9469707678 0 0.8193579292 -2.3770283943 2.0063096869 0 0.3752515107 -2.5497469067 -0.2492990834 0 2.6098707677 -1.4503861988 0.303860769 0 -0.6244649456 -0.3672871389 -2.7484733242 0 1.1102605667 1.9100562011 -0.7668707475 0 -1.1426675466 1.1641905899 -2.3659450697 0 -2.6913446664 -1.0926944982 -1.1114346876 0 0.4727477913 0.7730592812 -2.2282933272 0 -2.1716843037 -0.6498384687 0.2476584411 0 1.6752212469 0.4489531739 -0.6195833882 0 -1.2269906176 -2.6228805234 -2.9662732808 0 -0.5895971374 -2.2503731439 -1.5869358938 0 0.77259069 1.5174937249 2.6568443018 0 -0.4922500261 0.8675987747 2.1102309118 0 -0.1344850731 2.6113352286 0.9902855188 0 0.0112403847 3.9583048247 0.1761654531 0 -2.5170722779 1.1649582361 -1.0476622932 0 -1.5427938839 2.4037445834 -0.9265869329 0 2.3195792299 0.0947004374 2.0294433636 0 2.4940278491 0.1318025843 3.5637193785 0 1.8720054818 -0.869119936 0.5165276651 0 -0.373028063 0.5907983967 -2.8317058224 0 -2.8617499429 -0.4531769108 -0.4050244209 0 1.4869805495 1.1613607152 -1.273300511 0 -1.1497092924 -1.9129699499 -2.3207848196 0 -0.1372213777 1.7337272855 2.3574326987 0 -0.1199612853 3.0108167319 0.0694640951 0 -2.0728541882 1.8794417321 -1.5629234258 0 2.3686675687 0.6988790905 2.7963621575