Gaussian 16 GINC-CIBELES2-223 LAMSABHI Optimization 9Agua-BF3 CONF20 gas EM64L-G16RevC.01 29-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1249,-1.6422,-.8378;.2759,-1.3191,.5358;.8309,-2.77,-1.1398;-1.2455,-1.7823,-1.1055;.6325,-.5199,-1.6873;1.6512,-.4928,-1.7757;.2969,.46,-1.4834;-1.3388,2.2533,3.4083;3.7512,2.3766,-.2994;.5184,1.6201,1.9673;.0577,1.8015,-1.0838;.5392,1.8494,-.2381;-2.0677,-.6371,2.4795;-1.3406,-1.2016,2.1994;-.8799,2.0257,-.8513;-2.6706,-.629,1.7154;3.7116,1.5116,.113;2.9585,1.5482,.7272;-1.1552,1.8384,2.5634;-1.515,.9139,2.6138;1.2578,1.3003,1.41;1.0804,.3602,1.2798;3.1609,-.3559,-1.7415;3.4368,.3066,-1.0637;3.5749,-1.1898,-1.5079;-3.3169,-.416,-.0162;-4.1579,-.771,-.3108;-2.6262,-.8986,-.5041;-2.3672,2.2924,-.0941;-2.859,1.4593,-.145;-2.1143,2.3742,.8363; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212041/Gau-22705.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212041/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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 9Agua-BF3 CONF20 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 2 4 5 5 6 7 8 9 10 10 11 11 12 13 13 13 15 16 17 17 18 19 21 23 23 26 26 29 29 2 3 4 5 22 28 6 7 23 11 19 17 19 21 12 15 21 14 16 20 29 26 18 24 21 20 22 24 25 27 28 30 31 1.4192 1.3644 1.4032 1.4962 2.0052 1.7461 1.0229 1.0557 1.5163 1.4201 0.959 0.9591 1.7899 0.9796 0.9744 0.9917 1.8798 0.9622 0.9734 1.652 1.6902 1.8605 0.9725 1.7066 1.8493 0.9933 0.9656 0.9871 0.9599 0.9593 0.9736 0.9687 0.9677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 19 7 7 12 11 14 14 16 13 9 9 18 17 8 8 10 10 10 10 12 12 18 2 6 6 24 16 16 27 15 15 30 1 1 1 1 1 1 2 4 5 5 5 10 11 11 11 12 13 13 13 16 17 17 17 18 19 19 19 21 21 21 21 21 21 22 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 22 28 6 7 7 21 12 15 15 21 16 20 20 26 18 24 24 21 10 20 20 12 18 22 18 22 22 21 24 25 25 27 28 28 30 31 31 110.3232 108.1389 110.0406 112.3669 108.5882 107.3317 126.3327 130.9921 114.0059 118.6019 107.9785 159.229 101.9716 116.02 104.6316 159.3063 104.1391 108.7673 105.2652 161.2171 105.6445 110.3027 109.7201 160.0998 121.6792 106.7707 104.0093 96.6025 149.3656 104.826 89.3536 95.5109 104.4584 159.9092 110.7573 110.8781 107.1829 123.2319 99.3951 106.5284 106.7092 102.3621 104.8295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 13 17 4 5 5 11 13 17 4 6 7 15 20 24 28 6 7 15 20 24 28 23 11 29 19 23 26 23 11 29 19 23 26 10 9 4 5 2 10 10 9 4 5 2 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.7594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.4871 177.2674 172.6313 175.1758 172.5119 179.9886 183.2421 166.7627 177.5707 174.716 186.8571 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 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 21 21 19 19 19 7 15 7 7 12 12 11 11 11 14 20 14 14 16 16 13 13 9 24 9 9 18 18 17 17 17 10 12 18 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 16 16 17 17 17 17 17 17 18 18 18 21 21 21 2 2 2 4 4 4 5 5 5 5 5 5 22 26 26 11 11 11 11 23 23 23 23 19 19 21 21 21 12 12 29 29 29 29 21 21 21 16 16 19 19 19 19 26 26 18 18 23 23 23 23 21 21 21 22 22 22 22 22 22 28 28 28 6 7 6 7 6 7 21 16 27 12 15 12 15 24 25 24 25 8 20 12 18 22 21 21 30 31 30 31 10 18 22 26 26 8 10 8 10 27 28 21 21 6 25 6 25 10 12 22 2 2 2 118.5455 -118.2004 -1.252 37.5608 159.5674 -81.1243 78.7241 -50.1553 -42.1213 -171.0007 -163.8252 67.2954 48.1105 -46.7895 -174.2232 65.4946 -46.4951 -62.08 -174.0697 -95.6298 21.9057 35.5706 153.1061 168.7576 48.5307 53.6908 153.6625 -43.816 -33.6731 87.5803 -1.9169 106.1255 -108.691 -0.6487 -94.8031 115.3221 10.8586 -56.4396 57.9325 -127.9116 3.088 122.3722 -106.6281 166.8531 49.9075 101.2765 -17.6153 -91.1096 148.557 23.4145 -96.9189 -148.001 -46.0773 49.4473 79.8254 -18.5137 -109.2684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1088.1059028685 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= 1.79D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 30 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00143 0.00204 0.00265 0.00551 0.00623 0.00634 0.00735 0.00897 0.00980 0.01053 0.01308 0.01437 0.01629 0.01741 0.02120 0.02228 0.02625 0.02856 0.02904 0.03132 0.03344 0.03669 0.03858 0.04254 0.04447 0.04593 0.04851 0.05021 0.05362 0.05585 0.05698 0.06015 0.06221 0.06651 0.06910 0.07140 0.07516 0.07788 0.07967 0.08875 0.09271 0.09306 0.09862 0.10391 0.10464 0.10782 0.11315 0.11886 0.12002 0.12207 0.12917 0.13284 0.13354 0.14156 0.14443 0.15516 0.16292 0.17027 0.18179 0.19462 0.20422 0.21716 0.28676 0.35102 0.38844 0.39886 0.42936 0.44926 0.47936 0.48834 0.49741 0.50776 0.51445 0.51647 0.52127 0.52191 0.52909 0.53591 0.53803 0.54990 0.55506 0.55629 0.55708 0.55883 0.62769 1.38501 -4.04274181e-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 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 2.72521 2.58556 2.65696 2.83231 3.49494 3.32704 1.91895 1.97379 2.94788 2.77612 1.81801 1.81676 3.52053 1.84789 1.84432 1.86908 3.60418 1.83045 1.84054 3.19606 3.29867 3.59952 1.84943 3.26136 3.40965 1.87795 1.83715 1.86474 1.81926 1.81850 1.84417 1.83690 1.83701 1.92475 1.88201 1.89469 1.98168 1.89953 1.87899 2.22981 2.35352 1.96348 2.02449 1.90885 2.70969 1.77997 2.00352 1.80382 2.67675 1.80716 1.88751 1.90080 2.74318 1.86672 2.11749 1.93298 2.76333 2.18547 1.87067 1.78896 1.78556 2.48214 1.82277 1.73234 1.64519 1.82346 2.87175 1.97407 1.97330 1.86992 2.21650 1.74046 1.86487 1.93725 1.85107 1.83769 3.04625 3.00086 3.10682 2.92166 3.00503 2.88871 3.11021 3.19661 2.86661 3.07257 3.07295 3.21361 2.05150 -2.05905 -0.02807 0.36603 2.50405 -1.67518 1.33661 -0.87937 -0.75873 -2.97472 -2.91365 1.15355 0.85178 -0.63044 -2.95341 1.25680 -0.65750 -0.92554 -2.83984 -1.55780 0.54713 0.67830 2.78323 2.93159 0.80589 1.05116 -3.07878 -0.65475 -0.70433 1.37968 -0.14511 1.79584 -1.97758 -0.03663 -1.64320 2.04339 0.20322 -0.79619 1.20930 -2.41164 -0.05449 1.96191 -1.96413 2.91460 0.82334 2.40505 0.06345 -1.99156 2.13758 0.18564 -1.96841 3.04967 -1.06514 0.62579 1.53557 -0.27745 -2.03515 -0.00008 0.00002 0.00005 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00006 -0.00000 -0.00002 0.00001 -0.00001 -0.00005 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00009 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00008 -0.00000 -0.00002 0.00001 -0.00000 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00016 -0.00004 -0.00010 0.00037 -0.00031 -0.00023 0.00014 -0.00015 -0.00063 0.00068 0.00001 0.00001 0.00058 -0.00005 -0.00004 0.00002 0.00053 -0.00001 0.00004 -0.00041 -0.00001 -0.00068 0.00002 0.00007 -0.00007 0.00007 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00011 0.00013 -0.00010 0.00005 -0.00009 -0.00011 -0.00012 -0.00002 0.00030 -0.00003 -0.00019 -0.00037 -0.00014 -0.00003 -0.00005 -0.00017 0.00007 -0.00008 -0.00016 0.00082 -0.00008 0.00016 -0.00025 0.00020 0.00067 -0.00001 0.00058 0.00032 -0.00004 -0.00013 -0.00000 -0.00059 0.00017 0.00082 -0.00021 0.00016 0.00005 -0.00074 -0.00035 0.00003 -0.00008 -0.00026 0.00005 0.00034 -0.00022 0.00018 -0.00013 0.00025 0.00011 0.00018 0.00010 0.00075 -0.00006 0.00017 -0.00018 -0.00041 -0.00019 -0.00030 -0.00008 0.00018 0.00002 0.00002 0.00004 -0.00000 0.00002 0.00006 0.00008 0.00129 0.00011 0.00123 0.00036 0.00055 0.00023 0.00042 0.00027 0.00038 0.00045 0.00056 0.00084 -0.00017 -0.00009 0.00041 0.00048 -0.00090 -0.00101 -0.00041 -0.00038 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0.001200 YES YES YES YES -1.853714e-07 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 2 4 5 5 6 7 8 9 10 10 11 11 12 13 13 13 15 16 17 17 18 19 21 23 23 26 26 29 29 2 3 4 5 22 28 6 7 23 11 19 17 19 21 12 15 21 14 16 20 29 26 18 24 21 20 22 24 25 27 28 30 31 1.4421 1.3682 1.406 1.4988 1.8494 1.7606 1.0155 1.0445 1.56 1.4691 0.9621 0.9614 1.863 0.9779 0.976 0.9891 1.9072 0.9686 0.974 1.6913 1.7456 1.9048 0.9787 1.7258 1.8043 0.9938 0.9722 0.9868 0.9627 0.9623 0.9759 0.972 0.9721 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 1 6 19 7 7 12 11 14 14 16 13 9 9 18 17 8 8 10 10 10 10 12 12 18 2 6 6 24 16 16 27 15 15 30 1 1 1 1 1 1 2 4 5 5 5 10 11 11 11 12 13 13 13 16 17 17 17 18 19 19 19 21 21 21 21 21 21 22 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 22 28 6 7 7 21 12 15 15 21 16 20 20 26 18 24 24 21 10 20 20 12 18 22 18 22 22 21 24 25 25 27 28 28 30 31 31 110.2801 107.8312 108.5576 113.5416 108.8349 107.6584 127.7584 134.847 112.4991 115.9948 109.369 155.254 101.9849 114.7933 103.351 153.3663 103.5425 108.1466 108.9079 157.1728 106.9551 121.3233 110.7519 158.327 125.2181 107.1816 102.5 102.3052 142.2162 104.4371 99.2558 94.2622 104.4766 164.5389 113.1058 113.0619 107.1384 126.9962 99.7213 106.8493 110.996 106.0584 105.292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 11 13 17 4 5 5 11 13 17 6 7 15 20 24 28 6 7 15 20 24 23 11 29 19 23 26 23 11 29 19 23 10 9 4 5 2 10 10 9 4 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.9364 178.0074 167.3986 172.1753 165.5109 178.202 183.1525 164.2445 176.0456 176.067 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 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 21 21 19 19 19 7 15 7 7 12 12 11 11 11 14 20 14 14 16 16 13 13 9 24 9 9 18 18 17 17 17 10 12 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 16 16 17 17 17 17 17 17 18 18 18 21 21 2 2 2 4 4 4 5 5 5 5 5 5 22 26 26 11 11 11 11 23 23 23 23 19 19 21 21 21 12 12 29 29 29 29 21 21 21 16 16 19 19 19 19 26 26 18 18 23 23 23 23 21 21 21 22 22 22 22 22 28 28 28 6 7 6 7 6 7 21 16 27 12 15 12 15 24 25 24 25 8 20 12 18 22 21 21 30 31 30 31 10 18 22 26 26 8 10 8 10 27 28 21 21 6 25 6 25 10 12 22 2 2 117.5424 -117.9747 -1.6081 20.9717 143.4716 -95.9805 76.5821 -50.3844 -43.4722 -170.4387 -166.9401 66.0935 48.8037 -36.1216 -169.218 72.0093 -37.6719 -53.0297 -162.7109 -89.2551 31.3484 38.8635 159.4671 167.9676 46.1743 60.227 -176.4013 -37.5146 -40.3551 79.0499 -8.3141 102.8942 -113.3069 -2.0986 -94.1484 117.0775 11.6434 -45.6181 69.2879 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7.230774 0.000000 4.476392 4.549675 5.464746 3.256376 5.201389 6.174964 4.994134 5.673414 9.065219 5.869664 5.174688 5.579332 3.568519 3.832980 4.464825 2.600057 8.387395 7.693328 5.042888 4.438292 6.117740 5.571365 7.656342 7.914662 8.004352 0.962307 0.000000 2.927103 3.128213 3.981214 1.760595 3.686901 4.644919 3.589509 5.352301 7.717493 4.904269 4.036346 4.423173 3.062433 2.950876 3.535569 2.282177 7.000948 6.381974 4.547945 3.954760 4.954303 4.311475 6.118328 6.411261 6.449632 0.975891 1.556537 0.000000 4.539488 4.187884 5.904266 4.144918 4.415910 5.170548 3.574120 3.614910 6.678903 3.507962 2.710530 2.942202 3.737032 3.991563 1.745579 3.344864 6.283441 5.477006 2.904206 3.080961 3.883587 3.910402 6.408504 6.322143 7.085526 2.866835 3.561014 3.203964 0.000000 4.234193 3.968567 5.564412 3.593277 4.374024 5.234352 3.697240 3.926716 7.225788 3.949603 3.195923 3.502514 3.290952 3.580617 2.282069 2.693602 6.725987 5.938803 3.206119 3.077147 4.298335 4.109557 6.585849 6.603493 7.174047 1.919908 2.590727 2.370393 0.972044 0.000000 4.745480 4.095345 6.078091 4.524983 4.743323 5.397621 3.934380 2.645891 6.415715 2.858524 3.043753 2.956052 3.284597 3.639822 2.220540 3.106150 6.020508 5.135235 1.973268 2.283715 3.434313 3.550186 6.501226 6.288032 7.143589 3.204879 3.973873 3.611370 0.972102 1.545406 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5735,-1.733,-.2303;-.1752,-.6327,-1.0732;-1.4077,-2.5756,-.9129;.594,-2.3588,.241;-1.3057,-1.1839,.9566;-2.2556,-.9039,.7318;-.8289,-.4097,1.4707;2.6362,3.244,-1.1054;-3.7372,2.9476,.0273;.2637,2.4796,-.6051;-.2581,.8139,2.0494;-.4566,1.4758,1.3602;2.4616,.1418,-1.8766;1.5731,-.2399,-1.9327;.7295,.8269,2.1008;2.9103,-.4203,-1.2198;-3.3396,2.2147,-.4512;-2.3787,2.3939,-.5006;2.1223,2.5251,-.7252;2.3237,1.7084,-1.2545;-.6061,2.061,-.4489;-.5156,1.1676,-.8215;-3.6524,-.3683,.2895;-3.6334,.5776,.0094;-4.0368,-.8714,-.4358;3.1261,-1.3932,.4035;3.8136,-2.0352,.6068;2.2766,-1.873,.4222;2.4266,1.0385,1.751;2.8133,.2211,1.3945;2.473,1.6824,1.0242; 0.5483743 0.3961988 0.3040061 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= 1.68D-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 9.65195580e-01 1.15946533e+00 -3.31162823e-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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001184004 0.000342456 -0.003425336 0.000226148 0.006427818 0.008254584 0.004843412 -0.005338428 -0.001951835 -0.007985345 0.001225568 -0.000655383 0.001516757 0.002813848 -0.001878826 -0.004140908 -0.000842289 0.000701962 0.000919704 -0.004844592 -0.000335015 -0.000730521 0.001615511 0.002959162 0.001207846 0.003775768 -0.000765419 -0.000280894 0.000266199 0.001227818 -0.000456921 0.002661219 -0.001461173 0.000796203 0.000542721 0.002092414 -0.000721107 0.002005540 0.001793995 0.003685294 -0.003302681 -0.001788034 0.000318606 0.000932073 -0.000542712 -0.001956050 -0.000728842 -0.002243928 0.001308739 -0.002835260 -0.001408570 -0.003051504 0.000951301 0.003042361 0.000473711 0.002330473 -0.003488926 -0.000741351 -0.001432372 0.001573713 0.002133132 0.002488334 -0.002581123 -0.001415579 -0.005625828 -0.000307525 0.000443065 0.000746750 -0.001409091 0.001284565 0.000104208 0.000825500 0.002222479 -0.002662101 0.000181215 0.000741013 0.003826931 0.002614368 -0.003031388 -0.001253760 -0.001100687 0.002575442 -0.003151919 -0.002379761 0.000565784 0.001882068 -0.002030214 -0.002635092 -0.003163607 0.000440196 0.000700757 0.000242894 0.004046268 0.008254584 0.002565563 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99456433421 -1012.99456646706 -0.000002132842 -1012.99456646469 0.000000002362 -1012.99456649724 -0.000000032543 -1012.99456649795 -0.000000000714 -1012.99456649800 -0.000000000054 -1012.99456649801 -0.000000000004 -1012.99456650 7 1.009876293821e+03 -4.581925793368e+03 1.468902208501e+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) PT24770.800S Fri Sep 30 00:00:46 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.998039 -0.432729 -0.357225 -0.403849 -0.944858 0.554641 0.557161 0.306874 0.257716 0.423546 -0.764440 0.325300 -0.579340 0.281855 0.454797 0.343363 -0.614505 0.367697 -0.762257 0.406015 -0.683205 0.266461 -0.677730 0.419307 0.277509 -0.679057 0.313348 0.299810 -0.621575 0.346854 0.320476 -0.00000 -24.66608 -24.66258 -24.64618 -19.17335 -19.16585 -19.15401 -19.14979 -19.14929 -19.14765 -19.14041 -19.13590 -19.12615 -6.87889 -1.21675 -1.17575 -1.16932 -1.07581 -1.05601 -1.04940 -1.04405 -1.03907 -1.02820 -1.02606 -1.02540 -1.01058 -0.60786 -0.59569 -0.58047 -0.57453 -0.56790 -0.56509 -0.55839 -0.55116 -0.54374 -0.54002 -0.53409 -0.52160 -0.50625 -0.46051 -0.45423 -0.44827 -0.44033 -0.43437 -0.43084 -0.42105 -0.41403 -0.40900 -0.40881 -0.39634 -0.39567 -0.38459 -0.38320 -0.37790 -0.35872 -0.35114 -0.35062 -0.34586 -0.34244 -0.33774 -0.33487 -0.32074 -0.02050 -0.00309 0.01173 0.02793 0.03643 0.04943 0.05610 0.07191 0.07798 0.08956 0.09100 0.10433 0.11553 0.11919 0.12045 0.12380 0.13350 0.13959 0.14351 0.14940 0.15530 0.16032 0.16482 0.16766 0.17378 0.18631 0.19008 0.19287 0.19636 0.20634 0.20710 0.21229 0.21918 0.22146 0.22384 0.23114 0.23511 0.23846 0.24024 0.24656 0.24976 0.25155 0.25604 0.26405 0.26803 0.27332 0.27684 0.28007 0.28562 0.29402 0.30445 0.30715 0.31229 0.31365 0.32688 0.32958 0.33420 0.34201 0.35368 0.36491 0.37127 0.38487 0.40126 0.40835 0.42220 0.42752 0.44784 0.45253 0.47381 0.47784 0.48838 0.49591 0.50090 0.51110 0.51931 0.52261 0.53021 0.54106 0.54819 0.55529 0.56148 0.56760 0.57809 0.58473 0.58982 0.59729 0.61309 0.61531 0.63075 0.63621 0.65200 0.66497 0.67641 0.68817 0.71013 0.76886 0.91145 0.91742 0.92618 0.93654 0.94752 0.95310 0.96013 0.97313 0.98770 1.00298 1.00420 1.01577 1.01965 1.02769 1.03515 1.04556 1.04879 1.05345 1.05725 1.06358 1.07521 1.07822 1.09136 1.09485 1.11161 1.12174 1.14326 1.15971 1.19200 1.22127 1.23489 1.24799 1.25141 1.26189 1.27374 1.28396 1.30112 1.30452 1.31865 1.32626 1.33186 1.34492 1.34729 1.35724 1.36430 1.37255 1.37789 1.38321 1.39942 1.40279 1.40937 1.42451 1.43286 1.44019 1.45319 1.46717 1.47529 1.48352 1.48981 1.50601 1.51337 1.53477 1.53627 1.54746 1.56342 1.58282 1.58468 1.60536 1.61070 1.62601 1.63275 1.63882 1.66076 1.67514 1.69763 1.70454 1.71894 1.73385 1.74615 1.76236 1.78554 1.79867 1.83461 1.84435 1.87209 1.98610 1.99678 2.00366 2.01286 2.01885 2.02421 2.06969 2.08894 2.12967 2.16558 2.19143 2.20091 2.22618 2.24936 2.26343 2.27864 2.28976 2.31042 2.31774 2.33130 2.34487 2.36434 2.38455 2.41790 2.44653 2.48451 2.48644 2.49814 2.53863 2.60462 2.61234 2.63917 2.65243 2.67332 2.69528 2.70740 2.73880 2.75049 2.76641 2.82740 2.83959 2.85184 2.88810 3.04730 3.06020 3.07919 3.09819 3.10268 3.10984 3.11446 3.12097 3.12793 3.13579 3.14587 3.15684 3.16640 3.17183 3.17830 3.20664 3.23539 3.28207 3.28753 3.29289 3.29989 3.30285 3.33083 3.33743 3.34355 3.36460 3.44311 3.61861 3.64146 3.67340 3.69672 3.70542 3.71668 3.72954 3.75384 3.78005 3.78629 3.79595 3.80593 3.81550 3.82846 3.83020 3.86348 3.87220 3.87946 3.88403 3.88953 3.90340 3.90690 3.91956 3.94093 3.94688 3.96736 3.97622 4.07346 4.23689 4.24676 4.38162 4.64893 4.66136 4.96162 4.97473 4.98063 4.99481 4.99678 5.00632 5.04071 5.07099 5.10273 5.32880 5.36532 5.37029 5.37788 5.39947 5.42950 5.46120 5.49545 5.54890 5.61783 5.62917 5.63639 5.64097 5.64535 5.66535 5.67436 5.72417 5.78677 6.31426 6.33746 6.37959 6.40654 6.42552 6.47633 6.53848 6.65521 6.67208 14.56296 49.85246 49.87452 49.88486 49.90137 49.91508 49.92027 49.92901 49.93684 49.96007 66.82665 66.83229 66.84320 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.969223 -0.444786 -0.344487 -0.387697 -0.901875 0.548110 0.554193 0.319024 0.280894 0.414184 -0.707076 0.310944 -0.591097 0.292316 0.418798 0.330212 -0.662609 0.380169 -0.754355 0.398068 -0.698869 0.277955 -0.675218 0.420892 0.274775 -0.683425 0.320093 0.307425 -0.649745 0.355685 0.328281 -0.00000 5.95563197e-01 1.16418913e+00 -4.16652571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5138 2.9591 -1.0590 3.4884 -64.8918 -73.3764 -93.9092 -8.8874 -0.2933 -5.6039 12.5007 4.0161 -16.5167 -8.8874 -0.2933 -5.6039 12.2885 60.0864 -17.2601 24.8424 -6.9792 -7.1404 -7.4767 -9.2608 -1.1846 -30.0579 -1966.2993 -1272.2566 -742.5476 -132.6963 57.5212 -67.6203 -43.0662 11.4902 -26.7872 -389.1187 -572.1751 -354.4416 -17.3712 -61.1464 -2.2631 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9945665 1.468E-9 2.352E-5 11.4117931,-6.8630626,-4.5487305,6.6544047,-1.0991746,6.2935805 C01 [X(B1F3H18O9)] -0.140774 0.7651791 1.1306259 0.000053633 0.000054086 0.000096232 0.000006775 -0.000015643 -0.000052835 0.000005109 -0.000023671 -0.000005382 -0.000071086 0.000021251 0.000002026 -0.000015953 0.000017211 -0.000019790 0.000006185 0.000005173 0.000021960 0.000003353 -0.000022798 0.000001201 0.000000558 0.000000061 -0.000000295 -0.000002629 -0.000003844 -0.000001542 0.000035388 0.000010299 0.000033179 -0.000006969 0.000021512 -0.000006086 0.000011687 -0.000001689 -0.000019249 0.000012039 -0.000042388 0.000019239 0.000005350 0.000015992 0.000002249 0.000011968 -0.000003516 0.000003057 -0.000024571 0.000033388 -0.000021371 0.000030163 0.000046108 -0.000004706 -0.000027199 -0.000029115 0.000012567 -0.000002062 0.000009347 -0.000017755 -0.000015996 -0.000009999 -0.000015852 -0.000038101 -0.000010397 -0.000013060 -0.000006253 -0.000017626 -0.000029886 0.000017212 -0.000015452 -0.000025975 -0.000026645 -0.000004315 0.000008675 0.000002268 0.000001510 0.000006826 0.000007825 0.000016837 0.000035359 0.000000029 0.000002331 -0.000000552 0.000034552 -0.000026162 -0.000028883 0.000009170 -0.000000786 -0.000015164 -0.000007679 -0.000013219 0.000012729 -0.000008122 -0.000014487 0.000023086 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0797,-1.5301,-.894;.2063,-1.0792,.4699;.7903,-2.6844,-1.0798;-1.2909,-1.6626,-1.1782;.6315,-.4711,-1.7998;1.6468,-.4593,-1.8105;.2755,.498,-1.6411;-1.3554,2.3209,3.459;4.2421,2.1391,.1991;.5319,1.7652,1.8488;-.0613,1.879,-1.2703;.4666,2.0055,-.4592;-1.8532,-.6644,2.4153;-1.1147,-1.0895,1.9546;-.9913,2.0101,-.9602;-2.5797,-.7051,1.7679;3.7851,1.3048,.338;2.9491,1.5112,.803;-1.1611,1.9052,2.6134;-1.4458,.9555,2.6809;1.1927,1.4333,1.209;.9537,.5004,1.0756;3.1999,-.405,-1.6752;3.5055,.2073,-.9642;3.5933,-1.2654,-1.4971;-3.4291,-.549,.0702;-4.2929,-.8922,-.1789;-2.7714,-1.0076,-.486;-2.4343,2.1391,.0136;-2.9329,1.3047,.0097;-2.1309,2.2521,.9302; Gaussian 16 GINC-CIBELES2-223 LAMSABHI Optimization 9Agua-BF3 CONF20 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0797,-1.5301,-.894;.2063,-1.0792,.4699;.7903,-2.6844,-1.0798;-1.2909,-1.6626,-1.1782;.6315,-.4711,-1.7998;1.6468,-.4593,-1.8105;.2755,.498,-1.6411;-1.3554,2.3209,3.459;4.2421,2.1391,.1991;.5319,1.7652,1.8488;-.0613,1.879,-1.2703;.4666,2.0055,-.4592;-1.8532,-.6644,2.4153;-1.1147,-1.0895,1.9546;-.9913,2.0101,-.9602;-2.5797,-.7051,1.7679;3.7851,1.3048,.338;2.9491,1.5112,.803;-1.1611,1.9052,2.6134;-1.4458,.9555,2.6809;1.1927,1.4333,1.209;.9537,.5004,1.0756;3.1999,-.405,-1.6752;3.5055,.2073,-.9643;3.5933,-1.2654,-1.4971;-3.4291,-.549,.0702;-4.2929,-.8922,-.1789;-2.7714,-1.0076,-.486;-2.4343,2.1391,.0136;-2.9329,1.3047,.0097;-2.1309,2.2521,.9302; Optimization 9Agua-BF3 CONF20 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF20/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 2 4 5 5 6 7 8 9 10 10 11 11 12 13 13 13 15 16 17 17 18 19 21 23 23 26 26 29 29 2 3 4 5 22 28 6 7 23 11 19 17 19 21 12 15 21 14 16 20 29 26 18 24 21 20 22 24 25 27 28 30 31 1.4421 1.3682 1.406 1.4988 1.8494 1.7606 1.0155 1.0445 1.56 1.4691 0.9621 0.9614 1.863 0.9779 0.976 0.9891 1.9072 0.9686 0.974 1.6913 1.7456 1.9048 0.9787 1.7258 1.8043 0.9938 0.9722 0.9868 0.9627 0.9623 0.9759 0.972 0.9721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 6 19 7 7 12 11 14 14 16 13 9 9 18 17 8 8 10 10 10 10 12 12 18 2 6 6 24 16 16 27 15 15 30 1 1 1 1 1 1 2 4 5 5 5 10 11 11 11 12 13 13 13 16 17 17 17 18 19 19 19 21 21 21 21 21 21 22 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 22 28 6 7 7 21 12 15 15 21 16 20 20 26 18 24 24 21 10 20 20 12 18 22 18 22 22 21 24 25 25 27 28 28 30 31 31 110.2801 107.8312 108.5576 113.5416 108.8349 107.6584 127.7584 134.847 112.4991 115.9948 109.369 155.254 101.9849 114.7933 103.351 153.3663 103.5425 108.1466 108.9079 157.1728 106.9551 121.3233 110.7519 158.327 125.2181 107.1816 102.5 102.3052 142.2162 104.4371 99.2558 94.2622 104.4766 164.5389 113.1058 113.0619 107.1384 126.9962 99.7213 106.8493 110.996 106.0584 105.292 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 11 13 17 4 5 5 11 13 17 4 6 7 15 20 24 28 6 7 15 20 24 28 23 11 29 19 23 26 23 11 29 19 23 26 10 9 4 5 2 10 10 9 4 5 2 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9364 178.0074 167.3986 172.1753 165.5109 178.202 183.1525 164.2445 176.0456 176.067 184.1266 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 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 21 21 19 19 19 7 15 7 7 12 12 11 11 11 14 20 14 14 16 16 13 13 9 24 9 9 18 18 17 17 17 10 12 18 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 5 5 5 5 5 5 5 5 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 16 16 17 17 17 17 17 17 18 18 18 21 21 21 2 2 2 4 4 4 5 5 5 5 5 5 22 26 26 11 11 11 11 23 23 23 23 19 19 21 21 21 12 12 29 29 29 29 21 21 21 16 16 19 19 19 19 26 26 18 18 23 23 23 23 21 21 21 22 22 22 22 22 22 28 28 28 6 7 6 7 6 7 21 16 27 12 15 12 15 24 25 24 25 8 20 12 18 22 21 21 30 31 30 31 10 18 22 26 26 8 10 8 10 27 28 21 21 6 25 6 25 10 12 22 2 2 2 117.5424 -117.9747 -1.6081 20.9717 143.4716 -95.9805 76.5821 -50.3844 -43.4722 -170.4387 -166.9401 66.0935 48.8037 -36.1216 -169.218 72.0093 -37.6719 -53.0297 -162.7109 -89.2551 31.3484 38.8635 159.4671 167.9676 46.1743 60.227 -176.4013 -37.5146 -40.3551 79.0499 -8.3141 102.8942 -113.3069 -2.0986 -94.1484 117.0775 11.6434 -45.6181 69.2879 -138.177 -3.1222 112.409 -112.5362 166.9943 47.1738 137.7993 3.6353 -114.1078 122.4742 10.6364 -112.7817 174.733 -61.028 35.8552 87.982 -15.8966 -116.6055 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00031 0.00041 0.00067 0.00087 0.00096 0.00113 0.00137 0.00197 0.00221 0.00255 0.00278 0.00357 0.00497 0.00546 0.00631 0.00725 0.00772 0.00819 0.00870 0.00993 0.01094 0.01148 0.01257 0.01305 0.01374 0.01451 0.01487 0.01587 0.01667 0.01744 0.01810 0.01831 0.01860 0.02026 0.02142 0.02229 0.02297 0.02368 0.02675 0.02711 0.03020 0.03035 0.03126 0.03311 0.03728 0.04272 0.04644 0.04868 0.05536 0.06327 0.06739 0.06993 0.07181 0.07369 0.07799 0.08306 0.08891 0.09343 0.09898 0.10292 0.11222 0.11804 0.15659 0.21882 0.22105 0.29277 0.29739 0.36415 0.37896 0.40245 0.42289 0.43696 0.45690 0.47059 0.47359 0.47503 0.48223 0.48967 0.49126 0.49806 0.51217 0.53765 0.53802 0.54032 0.54244 0.55013 0.85167 Angle between quadratic step and forces= 78.75 degrees. 1 2 3 0.00273496 0.00001031 0.00000000 0.00000772 0.00000184 0.00000184 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 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 2.72521 2.58556 2.65696 2.83231 3.49494 3.32704 1.91895 1.97379 2.94788 2.77612 1.81801 1.81676 3.52053 1.84789 1.84432 1.86908 3.60418 1.83045 1.84054 3.19606 3.29867 3.59952 1.84943 3.26136 3.40965 1.87795 1.83715 1.86474 1.81926 1.81850 1.84417 1.83690 1.83701 1.92475 1.88201 1.89469 1.98168 1.89953 1.87899 2.22981 2.35352 1.96348 2.02449 1.90885 2.70969 1.77997 2.00352 1.80382 2.67675 1.80716 1.88751 1.90080 2.74318 1.86672 2.11749 1.93298 2.76333 2.18547 1.87067 1.78896 1.78556 2.48214 1.82277 1.73234 1.64519 1.82346 2.87175 1.97407 1.97330 1.86992 2.21650 1.74046 1.86487 1.93725 1.85107 1.83769 3.04625 3.00086 3.10682 2.92166 3.00503 2.88871 3.11021 3.19661 2.86661 3.07257 3.07295 3.21361 2.05150 -2.05905 -0.02807 0.36603 2.50405 -1.67518 1.33661 -0.87937 -0.75873 -2.97472 -2.91365 1.15355 0.85178 -0.63044 -2.95341 1.25680 -0.65750 -0.92554 -2.83984 -1.55780 0.54713 0.67830 2.78323 2.93159 0.80589 1.05116 -3.07878 -0.65475 -0.70433 1.37968 -0.14511 1.79584 -1.97758 -0.03663 -1.64320 2.04339 0.20322 -0.79619 1.20930 -2.41164 -0.05449 1.96191 -1.96413 2.91460 0.82334 2.40505 0.06345 -1.99156 2.13758 0.18564 -1.96841 3.04967 -1.06514 0.62579 1.53557 -0.27745 -2.03515 -0.00008 0.00002 0.00005 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00006 -0.00000 -0.00002 0.00001 -0.00001 -0.00005 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00009 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00008 -0.00000 -0.00002 0.00001 -0.00000 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 -0.00002 0.00031 0.00003 -0.00332 -0.00278 0.00007 -0.00023 -0.00018 0.00093 -0.00000 -0.00001 0.00111 -0.00008 -0.00009 -0.00000 0.00203 -0.00006 0.00014 0.00000 0.00041 -0.00278 0.00014 -0.00004 -0.00174 0.00006 0.00006 0.00006 -0.00001 -0.00000 0.00014 0.00002 0.00007 0.00003 0.00008 0.00018 -0.00005 0.00012 -0.00036 -0.00141 0.00074 0.00021 -0.00023 0.00036 -0.00180 -0.00040 -0.00101 -0.00049 -0.00256 0.00003 -0.00054 -0.00175 0.00153 -0.00002 -0.00036 -0.00191 0.00153 0.00061 -0.00003 0.00049 0.00294 -0.00282 0.00015 -0.00059 -0.00052 0.00159 0.00341 -0.00036 0.00098 0.00005 -0.00023 0.00107 0.00014 0.00161 0.00122 -0.00025 0.00045 0.00031 0.00060 0.00025 0.00021 -0.00065 0.00056 0.00054 -0.00021 0.00005 -0.00025 -0.00166 0.00432 0.00432 0.00404 -0.00708 -0.00701 -0.00714 -0.00240 -0.00291 -0.00261 -0.00312 -0.00240 -0.00291 -0.00235 0.00545 0.00436 0.00289 0.00417 0.00248 0.00376 -0.00162 -0.00095 -0.00127 -0.00060 0.00360 0.00275 0.00003 0.00069 -0.00031 -0.00259 -0.00403 -0.00256 -0.00163 -0.00160 -0.00067 0.00129 0.00318 0.00173 0.00200 0.00066 -0.00097 0.00015 -0.00012 0.00100 -0.00134 -0.00241 -0.01147 -0.00945 0.00713 0.00599 0.00458 0.00344 0.00389 0.00561 0.00521 0.00242 -0.00052 0.00005 -0.00041 -0.00002 0.00031 0.00003 -0.00332 -0.00278 0.00007 -0.00023 -0.00018 0.00093 -0.00000 -0.00001 0.00111 -0.00008 -0.00009 -0.00000 0.00203 -0.00006 0.00014 0.00000 0.00041 -0.00278 0.00014 -0.00004 -0.00174 0.00006 0.00006 0.00007 -0.00001 -0.00000 0.00014 0.00002 0.00007 0.00003 0.00008 0.00018 -0.00005 0.00012 -0.00036 -0.00141 0.00073 0.00020 -0.00022 0.00037 -0.00180 -0.00040 -0.00101 -0.00049 -0.00257 0.00003 -0.00054 -0.00175 0.00153 -0.00002 -0.00036 -0.00192 0.00153 0.00061 -0.00004 0.00049 0.00294 -0.00281 0.00015 -0.00060 -0.00051 0.00158 0.00341 -0.00036 0.00098 0.00005 -0.00024 0.00106 0.00014 0.00161 0.00121 -0.00026 0.00045 0.00031 0.00060 0.00025 0.00021 -0.00066 0.00056 0.00054 -0.00021 0.00005 -0.00026 -0.00166 0.00432 0.00432 0.00404 -0.00708 -0.00701 -0.00714 -0.00240 -0.00291 -0.00261 -0.00312 -0.00240 -0.00291 -0.00235 0.00545 0.00436 0.00289 0.00417 0.00248 0.00376 -0.00162 -0.00095 -0.00127 -0.00060 0.00360 0.00275 0.00003 0.00068 -0.00031 -0.00259 -0.00403 -0.00256 -0.00163 -0.00160 -0.00067 0.00129 0.00317 0.00173 0.00200 0.00066 -0.00097 0.00015 -0.00012 0.00100 -0.00134 -0.00241 -0.01147 -0.00945 0.00713 0.00599 0.00458 0.00344 0.00389 0.00561 0.00521 0.00242 -0.00052 0.00005 2.72480 2.58555 2.65727 2.83234 3.49162 3.32426 1.91902 1.97356 2.94770 2.77705 1.81801 1.81675 3.52164 1.84781 1.84423 1.86908 3.60621 1.83039 1.84069 3.19606 3.29908 3.59674 1.84957 3.26132 3.40790 1.87800 1.83722 1.86481 1.81925 1.81850 1.84430 1.83692 1.83708 1.92478 1.88209 1.89486 1.98162 1.89965 1.87864 2.22840 2.35426 1.96368 2.02427 1.90922 2.70789 1.77957 2.00251 1.80332 2.67418 1.80718 1.88697 1.89906 2.74471 1.86669 2.11713 1.93107 2.76486 2.18608 1.87064 1.78946 1.78850 2.47933 1.82292 1.73174 1.64467 1.82505 2.87516 1.97371 1.97428 1.86997 2.21627 1.74153 1.86501 1.93886 1.85228 1.83744 3.04669 3.00117 3.10741 2.92191 3.00523 2.88805 3.11077 3.19716 2.86640 3.07262 3.07269 3.21196 2.05582 -2.05472 -0.02403 0.35895 2.49704 -1.68232 1.33421 -0.88228 -0.76135 -2.97784 -2.91606 1.15064 0.84943 -0.62499 -2.94906 1.25969 -0.65333 -0.92306 -2.83608 -1.55942 0.54618 0.67703 2.78263 2.93519 0.80864 1.05119 -3.07810 -0.65506 -0.70692 1.37565 -0.14767 1.79422 -1.97918 -0.03730 -1.64191 2.04656 0.20494 -0.79418 1.20996 -2.41262 -0.05435 1.96179 -1.96312 2.91326 0.82093 2.39358 0.05400 -1.98443 2.14357 0.19022 -1.96497 3.05356 -1.05953 0.63100 1.53799 -0.27797 -2.03510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000019 0.010014 0.002738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.995507e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1090.1865694391 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) -0.0338448912 0.000000 1.442121 0.000000 1.368222 2.306419 0.000000 1.406003 2.301810 2.320691 0.000000 1.498792 2.387861 2.332916 2.345569 0.000000 2.107692 2.767544 2.493685 3.236969 1.015464 0.000000 2.170155 2.635999 3.272277 2.708497 1.044483 1.680961 0.000000 5.986511 4.788941 7.089293 6.113523 6.276713 6.671597 5.656304 0.000000 5.655402 5.168899 6.067664 6.853004 4.883130 4.186379 4.670481 6.480054 0.000000 4.311247 3.177725 5.333202 4.922905 4.280520 4.425148 3.721691 2.542331 4.077527 0.000000 3.432675 3.442436 4.646100 3.750063 2.506603 2.945711 1.469059 4.922978 4.554748 3.176978 0.000000 3.583216 3.232063 4.741895 4.130461 2.820954 3.048659 1.925125 4.332601 3.834738 2.321371 0.975971 0.000000 3.928988 2.863244 4.825397 3.771652 4.896682 5.490820 4.726171 3.201401 7.065600 3.451481 4.823151 4.557695 0.000000 3.120156 1.987377 3.921824 3.189601 4.186511 4.711590 4.169160 3.735229 6.496218 3.297320 4.507913 4.231585 0.968631 0.000000 3.699260 3.608763 5.022681 3.691312 3.081334 3.712266 2.086873 4.445031 5.361807 3.204761 0.989076 1.541623 4.391998 4.256621 0.000000 3.852095 3.096234 4.835729 3.355119 4.805665 5.543323 4.606589 3.676309 7.555567 3.973810 4.716985 4.646213 0.973974 1.526010 4.163844 0.000000 4.825394 4.302062 5.185780 6.072044 4.203443 3.507180 4.109137 6.098955 0.961386 3.616274 4.208440 3.484080 6.323157 5.688053 4.999689 6.825989 0.000000 4.512543 3.787274 5.080220 5.654694 4.009400 3.522710 3.761444 5.122279 1.559115 2.645864 3.673707 2.828449 5.513061 4.960259 4.345630 6.034053 0.978677 0.000000 5.063893 3.920588 6.205870 5.207849 5.323174 5.748604 4.705856 0.962052 5.922673 1.862985 4.036480 3.478595 2.668504 3.066668 3.579167 3.088805 5.477497 4.508472 0.000000 4.613612 3.428990 5.691432 4.665879 5.140680 5.633714 4.674615 1.574153 6.317625 2.293406 4.287355 3.823657 1.691280 2.195251 3.817898 2.208312 5.742261 4.811471 0.993767 0.000000 3.800406 2.798468 4.728198 4.631539 3.604727 3.592396 3.136734 3.513302 3.288835 0.977863 2.813882 1.907249 3.890086 3.499239 3.131803 4.372182 2.737761 1.804307 2.781339 3.058900 0.000000 2.960826 1.849443 3.849147 3.846596 3.052147 3.119519 2.800121 3.784977 3.777201 1.541227 2.904113 2.204165 3.321085 2.752927 3.194803 3.796953 3.034475 2.253366 2.968240 2.922577 0.972179 0.000000 3.407659 3.744001 3.369931 4.690038 2.572330 1.559951 3.060858 7.385211 3.327405 4.924093 4.002027 3.841909 6.506402 5.679820 4.889851 6.734161 2.705320 3.142701 6.538210 6.512279 3.965679 3.665077 0.000000 3.841860 3.820502 3.968311 5.152487 3.068952 2.148334 3.312973 6.903680 2.372321 4.379804 3.951027 3.567040 6.395043 5.616762 4.844790 6.732510 1.725838 2.265668 6.120484 6.193780 3.402203 3.280117 0.986780 0.000000 3.574809 3.921105 3.169260 4.910719 3.081402 2.129984 3.760071 7.868516 3.858604 5.454507 4.826475 4.642453 6.732881 5.840412 5.660048 7.005680 3.163888 3.662693 7.039425 6.912358 4.513127 4.087150 0.962711 1.568577 0.000000 3.768826 3.695624 4.866895 2.714832 4.471156 5.413883 4.212936 4.901081 8.129548 4.920259 4.362784 4.688549 2.827836 3.033100 3.681493 1.904786 7.453379 6.742604 4.199371 3.607309 5.156330 4.617465 6.856502 7.052053 7.230774 0.000000 4.476392 4.549675 5.464746 3.256376 5.201389 6.174964 4.994134 5.673414 9.065219 5.869664 5.174688 5.579332 3.568519 3.832980 4.464825 2.600057 8.387395 7.693328 5.042888 4.438292 6.117740 5.571365 7.656342 7.914662 8.004352 0.962307 0.000000 2.927103 3.128213 3.981214 1.760595 3.686901 4.644919 3.589509 5.352301 7.717493 4.904269 4.036346 4.423173 3.062433 2.950876 3.535569 2.282177 7.000948 6.381974 4.547945 3.954760 4.954303 4.311475 6.118328 6.411261 6.449632 0.975891 1.556537 0.000000 4.539488 4.187884 5.904266 4.144918 4.415910 5.170548 3.574120 3.614910 6.678903 3.507962 2.710530 2.942202 3.737032 3.991563 1.745579 3.344864 6.283441 5.477006 2.904206 3.080961 3.883587 3.910402 6.408504 6.322143 7.085526 2.866835 3.561014 3.203964 0.000000 4.234193 3.968567 5.564412 3.593277 4.374024 5.234352 3.697240 3.926716 7.225788 3.949603 3.195923 3.502514 3.290952 3.580617 2.282069 2.693602 6.725987 5.938803 3.206119 3.077147 4.298335 4.109557 6.585849 6.603493 7.174047 1.919908 2.590727 2.370393 0.972044 0.000000 4.745480 4.095345 6.078091 4.524983 4.743323 5.397621 3.934380 2.645891 6.415715 2.858524 3.043753 2.956052 3.284597 3.639822 2.220540 3.106150 6.020508 5.135235 1.973268 2.283715 3.434313 3.550186 6.501226 6.288032 7.143589 3.204879 3.973873 3.611370 0.972102 1.545406 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5735,-1.733,-.2303;-.1752,-.6327,-1.0732;-1.4077,-2.5756,-.9129;.594,-2.3588,.241;-1.3057,-1.1839,.9566;-2.2556,-.9039,.7318;-.8289,-.4097,1.4707;2.6362,3.244,-1.1054;-3.7372,2.9476,.0273;.2637,2.4796,-.6051;-.2581,.8139,2.0494;-.4566,1.4758,1.3602;2.4616,.1418,-1.8766;1.5731,-.2399,-1.9327;.7295,.8269,2.1008;2.9103,-.4203,-1.2198;-3.3396,2.2147,-.4512;-2.3787,2.3939,-.5006;2.1223,2.5251,-.7252;2.3237,1.7084,-1.2545;-.6061,2.061,-.4489;-.5156,1.1676,-.8215;-3.6524,-.3683,.2895;-3.6334,.5776,.0094;-4.0368,-.8714,-.4358;3.1261,-1.3932,.4035;3.8136,-2.0352,.6068;2.2766,-1.873,.4222;2.4266,1.0385,1.751;2.8133,.2211,1.3945;2.473,1.6824,1.0242; 0.5483743 0.3961988 0.3040061 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= 1.68D-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 -1012.99456649797 -1012.99456650 1 1.009876300514e+03 -4.581925793435e+03 1.468902201875e+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= 850000000 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 81.09% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 4.45D+01 1.01D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 3.14D+00 1.86D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.59D-02 1.80D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.03D-05 1.08D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.53D-07 3.23D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.27D-10 8.41D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 9.50D-14 2.56D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.02D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.120 -0.116 95.430 1.618 -0.320 82.191 113.396 0.659 113.468 2.418 -0.002 101.010 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9966S Fri Sep 30 00:21:35 2022 -24.66608 -24.66258 -24.64618 -19.17335 -19.16585 -19.15401 -19.14979 -19.14929 -19.14765 -19.14041 -19.13590 -19.12615 -6.87889 -1.21675 -1.17575 -1.16932 -1.07581 -1.05601 -1.04940 -1.04405 -1.03907 -1.02820 -1.02606 -1.02540 -1.01058 -0.60786 -0.59569 -0.58047 -0.57453 -0.56790 -0.56509 -0.55839 -0.55116 -0.54374 -0.54002 -0.53409 -0.52160 -0.50625 -0.46051 -0.45423 -0.44827 -0.44033 -0.43437 -0.43084 -0.42105 -0.41403 -0.40900 -0.40881 -0.39634 -0.39567 -0.38459 -0.38320 -0.37790 -0.35872 -0.35114 -0.35062 -0.34586 -0.34244 -0.33774 -0.33487 -0.32074 -0.02050 -0.00309 0.01173 0.02793 0.03643 0.04943 0.05610 0.07191 0.07798 0.08956 0.09100 0.10433 0.11553 0.11919 0.12045 0.12380 0.13350 0.13959 0.14351 0.14940 0.15530 0.16032 0.16482 0.16766 0.17378 0.18631 0.19008 0.19287 0.19636 0.20634 0.20710 0.21229 0.21918 0.22146 0.22384 0.23114 0.23511 0.23846 0.24024 0.24656 0.24976 0.25155 0.25604 0.26405 0.26803 0.27332 0.27684 0.28007 0.28562 0.29402 0.30445 0.30715 0.31229 0.31365 0.32688 0.32958 0.33420 0.34201 0.35368 0.36491 0.37127 0.38487 0.40126 0.40835 0.42220 0.42752 0.44784 0.45253 0.47381 0.47784 0.48838 0.49591 0.50090 0.51110 0.51931 0.52261 0.53021 0.54106 0.54819 0.55529 0.56148 0.56760 0.57809 0.58473 0.58982 0.59729 0.61309 0.61531 0.63075 0.63621 0.65200 0.66497 0.67641 0.68817 0.71013 0.76886 0.91145 0.91742 0.92618 0.93654 0.94752 0.95310 0.96013 0.97313 0.98770 1.00298 1.00420 1.01577 1.01965 1.02769 1.03515 1.04556 1.04879 1.05345 1.05725 1.06358 1.07521 1.07822 1.09136 1.09485 1.11161 1.12174 1.14326 1.15971 1.19200 1.22127 1.23489 1.24799 1.25141 1.26189 1.27374 1.28396 1.30112 1.30452 1.31865 1.32626 1.33186 1.34492 1.34729 1.35724 1.36430 1.37255 1.37789 1.38321 1.39942 1.40279 1.40937 1.42451 1.43286 1.44019 1.45319 1.46717 1.47529 1.48352 1.48981 1.50601 1.51337 1.53477 1.53627 1.54746 1.56342 1.58282 1.58468 1.60536 1.61070 1.62601 1.63275 1.63882 1.66076 1.67514 1.69763 1.70454 1.71894 1.73385 1.74615 1.76236 1.78554 1.79867 1.83461 1.84435 1.87209 1.98610 1.99678 2.00366 2.01286 2.01885 2.02421 2.06969 2.08894 2.12967 2.16558 2.19143 2.20091 2.22618 2.24936 2.26343 2.27864 2.28976 2.31042 2.31774 2.33130 2.34487 2.36434 2.38455 2.41790 2.44653 2.48451 2.48644 2.49814 2.53863 2.60462 2.61234 2.63917 2.65243 2.67332 2.69528 2.70740 2.73880 2.75049 2.76641 2.82740 2.83959 2.85184 2.88810 3.04730 3.06020 3.07919 3.09819 3.10268 3.10984 3.11446 3.12097 3.12793 3.13579 3.14587 3.15684 3.16640 3.17183 3.17830 3.20664 3.23539 3.28207 3.28753 3.29289 3.29989 3.30285 3.33083 3.33743 3.34355 3.36460 3.44311 3.61861 3.64146 3.67340 3.69672 3.70542 3.71668 3.72954 3.75384 3.78005 3.78629 3.79595 3.80593 3.81550 3.82846 3.83020 3.86348 3.87220 3.87946 3.88403 3.88953 3.90340 3.90690 3.91956 3.94093 3.94688 3.96736 3.97622 4.07346 4.23689 4.24676 4.38162 4.64893 4.66136 4.96162 4.97473 4.98063 4.99481 4.99678 5.00632 5.04071 5.07099 5.10273 5.32880 5.36532 5.37029 5.37788 5.39947 5.42950 5.46120 5.49545 5.54890 5.61783 5.62917 5.63639 5.64097 5.64535 5.66535 5.67436 5.72417 5.78677 6.31426 6.33746 6.37959 6.40654 6.42552 6.47633 6.53848 6.65521 6.67208 14.56296 49.85246 49.87452 49.88486 49.90137 49.91508 49.92027 49.92901 49.93684 49.96007 66.82665 66.83229 66.84320 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.969223 -0.444786 -0.344487 -0.387697 -0.901875 0.548110 0.554194 0.319024 0.280894 0.414184 -0.707076 0.310944 -0.591097 0.292316 0.418798 0.330212 -0.662609 0.380169 -0.754355 0.398068 -0.698869 0.277955 -0.675218 0.420892 0.274775 -0.683425 0.320093 0.307424 -0.649745 0.355685 0.328281 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.969223 -0.444786 -0.344487 -0.387697 0.200428 0.022665 0.031431 -0.001546 -0.037263 -0.006731 0.020449 -0.055908 0.034220 -0.00000 5.95563172e-01 1.16418920e+00 -4.16652690e-01 1.01120393e+02 -1.15554676e-01 9.54303274e+01 1.61765357e+00 -3.19505490e-01 8.21911198e+01 -3.6679 -2.4653 -0.0011 -0.0007 0.0007 3.6388 28.9983 39.8361 50.3082 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 28.9977 39.8359 50.3065 59.7534 63.9632 65.8472 71.0957 86.9092 95.0845 105.4818 135.9339 147.1621 161.4609 168.1161 177.8892 188.5723 204.1172 208.7663 214.9777 235.0493 240.0625 276.6333 278.1004 289.2331 299.0045 311.6219 339.7582 348.4481 358.1934 368.0022 396.7270 413.7298 435.8241 478.2579 488.9863 500.2428 504.4550 517.3439 530.2223 547.4847 585.4517 603.0528 624.4199 648.7018 690.9490 695.7874 719.1451 739.1297 753.5506 771.6133 793.7650 892.9681 919.7931 932.1325 1005.2798 1023.3657 1073.8673 1119.2472 1241.2659 1346.9527 1630.5818 1641.4122 1644.5250 1668.2739 1687.6528 1703.9335 1724.8848 1744.3430 1785.9705 2385.4979 2886.7658 3252.9302 3367.7966 3395.0006 3539.4219 3572.8375 3611.2635 3627.6798 3646.8434 3666.8126 3700.3138 3721.0476 3776.4496 3869.5429 3876.8553 3880.7368 3888.3619 5.8748 7.0525 8.9374 6.3143 6.7132 5.6471 6.3599 6.3763 7.4683 7.9385 6.8654 5.7548 5.6140 5.1934 5.4261 4.2029 5.7233 1.5605 3.1717 5.5901 6.1615 5.9594 1.3019 4.0490 4.5721 5.5982 1.1252 1.4120 1.1679 3.2321 2.5144 1.4659 1.1065 1.2204 1.7487 2.6431 3.6454 2.0067 1.1598 1.3995 1.0917 1.0546 1.0748 1.0761 1.0510 1.0890 1.0854 7.8152 1.0889 1.0760 1.0461 1.0726 5.9475 1.0993 4.0912 1.0937 1.1724 3.5817 1.1212 1.3404 1.0793 1.0764 1.0753 1.0724 1.0734 1.0733 1.0692 1.0687 1.0606 1.1078 1.0687 1.0667 1.0659 1.0643 1.0594 1.0592 1.0589 1.0661 1.0549 1.0510 1.0678 1.0809 1.0707 1.0671 1.0664 1.0702 1.0690 0.0029 0.0066 0.0133 0.0133 0.0162 0.0144 0.0189 0.0284 0.0398 0.0520 0.0747 0.0734 0.0862 0.0865 0.1012 0.0881 0.1405 0.0401 0.0864 0.1820 0.2092 0.2687 0.0593 0.1996 0.2408 0.3203 0.0765 0.1010 0.0883 0.2579 0.2332 0.1478 0.1238 0.1645 0.2464 0.3897 0.5466 0.3164 0.1921 0.2472 0.2205 0.2260 0.2469 0.2668 0.2956 0.3106 0.3307 2.5155 0.3643 0.3774 0.3883 0.5039 2.9646 0.5627 2.4360 0.6749 0.7966 2.6436 1.0178 1.4328 1.6908 1.7086 1.7135 1.7585 1.8012 1.8360 1.8743 1.9159 1.9932 3.7142 5.2470 6.6504 7.1230 7.2275 7.8194 7.9664 8.1361 8.2660 8.2663 8.3255 8.6142 8.8183 8.9965 9.4143 9.4438 9.4959 9.5226 1.7011 0.2463 0.0624 1.7255 0.1642 4.6174 1.0978 0.0347 2.5463 6.9855 0.7893 12.4560 4.8180 6.9234 13.4357 41.8467 8.4075 36.8575 57.6855 44.9364 26.6569 10.7042 58.2918 5.7852 23.4865 40.4971 68.3693 142.6130 6.1193 4.8539 38.5528 20.9217 40.1976 47.5233 27.1805 8.1510 7.9230 41.9347 22.5341 54.1289 6.3375 82.7147 189.0174 89.3365 107.6237 66.0327 205.4756 24.6749 388.4913 277.8841 51.3696 145.4199 192.0311 128.9080 387.4995 213.6049 127.2494 304.9742 289.0153 143.3582 126.9190 102.5504 38.5799 41.7401 34.2372 28.5271 90.3738 82.6033 86.9943 2337.0211 1662.2554 883.4158 651.1968 876.7053 1086.3850 198.7493 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9945665 1.017E-9 2.352E-5 0.2426472 0.2674849 -1012.7270816 -1012.7261374 -1012.805633 11.4117939,-6.8630618,-4.548732,6.6544043,-1.0991737,6.2935814 C01 [X(B1F3H18O9)] -0.140774 0.7651791 1.130626 1.9637366 0.0269075 -0.0845001 0.0743638 1.9703836 0.102913 -0.1325706 0.0645468 1.7822424 -0.5683889 -0.0679621 0.0229575 -0.067651 -0.664262 -0.2220995 0.0735082 -0.2580613 -1.0927771 -0.6370389 0.2591056 0.0827096 0.2370076 -0.9709067 -0.1266903 0.0595583 -0.0641703 -0.4552569 -1.259726 -0.0358373 -0.0123977 -0.0274759 -0.5020174 -0.0599851 -0.0168574 -0.0590646 -0.492031 -1.1966216 0.060881 0.1710726 0.046324 -1.241806 0.0482019 0.2047598 0.0938043 -0.68276 1.3631142 0.0231149 -0.0530823 -0.0116962 0.2244629 0.022106 0.0148658 0.0236732 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EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0797,-1.5301,-.894;.2063,-1.0792,.4699;.7903,-2.6844,-1.0798;-1.2909,-1.6626,-1.1782;.6315,-.4711,-1.7998;1.6468,-.4593,-1.8105;.2755,.498,-1.6411;-1.3554,2.3209,3.459;4.2421,2.1391,.1991;.5319,1.7652,1.8488;-.0613,1.879,-1.2703;.4666,2.0055,-.4592;-1.8532,-.6644,2.4153;-1.1147,-1.0895,1.9546;-.9913,2.0101,-.9602;-2.5797,-.7051,1.7679;3.7851,1.3048,.338;2.9491,1.5112,.803;-1.1611,1.9052,2.6134;-1.4458,.9555,2.6809;1.1927,1.4333,1.209;.9537,.5004,1.0756;3.1999,-.405,-1.6752;3.5055,.2073,-.9643;3.5933,-1.2654,-1.4971;-3.4291,-.549,.0702;-4.2929,-.8922,-.1789;-2.7714,-1.0076,-.486;-2.4343,2.1391,.0136;-2.9329,1.3047,.0097;-2.1309,2.2521,.9302; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF20 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1090.1865694391 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) -0.0338448912 0.000000 1.442121 0.000000 1.368222 2.306419 0.000000 1.406003 2.301810 2.320691 0.000000 1.498792 2.387861 2.332916 2.345569 0.000000 2.107692 2.767544 2.493685 3.236969 1.015464 0.000000 2.170155 2.635999 3.272277 2.708497 1.044483 1.680961 0.000000 5.986511 4.788941 7.089293 6.113523 6.276713 6.671597 5.656304 0.000000 5.655402 5.168899 6.067664 6.853004 4.883130 4.186379 4.670481 6.480054 0.000000 4.311247 3.177725 5.333202 4.922905 4.280520 4.425148 3.721691 2.542331 4.077527 0.000000 3.432675 3.442436 4.646100 3.750063 2.506603 2.945711 1.469059 4.922978 4.554748 3.176978 0.000000 3.583216 3.232063 4.741895 4.130461 2.820954 3.048659 1.925125 4.332601 3.834738 2.321371 0.975971 0.000000 3.928988 2.863244 4.825397 3.771652 4.896682 5.490820 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3.760071 7.868516 3.858604 5.454507 4.826475 4.642453 6.732881 5.840412 5.660048 7.005680 3.163888 3.662693 7.039425 6.912358 4.513127 4.087150 0.962711 1.568577 0.000000 3.768826 3.695624 4.866895 2.714832 4.471156 5.413883 4.212936 4.901081 8.129548 4.920259 4.362784 4.688549 2.827836 3.033100 3.681493 1.904786 7.453379 6.742604 4.199371 3.607309 5.156330 4.617465 6.856502 7.052053 7.230774 0.000000 4.476392 4.549675 5.464746 3.256376 5.201389 6.174964 4.994134 5.673414 9.065219 5.869664 5.174688 5.579332 3.568519 3.832980 4.464825 2.600057 8.387395 7.693328 5.042888 4.438292 6.117740 5.571365 7.656342 7.914662 8.004352 0.962307 0.000000 2.927103 3.128213 3.981214 1.760595 3.686901 4.644919 3.589509 5.352301 7.717493 4.904269 4.036346 4.423173 3.062433 2.950876 3.535569 2.282177 7.000948 6.381974 4.547945 3.954760 4.954303 4.311475 6.118328 6.411261 6.449632 0.975891 1.556537 0.000000 4.539488 4.187884 5.904266 4.144918 4.415910 5.170548 3.574120 3.614910 6.678903 3.507962 2.710530 2.942202 3.737032 3.991563 1.745579 3.344864 6.283441 5.477006 2.904206 3.080961 3.883587 3.910402 6.408504 6.322143 7.085526 2.866835 3.561014 3.203964 0.000000 4.234193 3.968567 5.564412 3.593277 4.374024 5.234352 3.697240 3.926716 7.225788 3.949603 3.195923 3.502514 3.290952 3.580617 2.282069 2.693602 6.725987 5.938803 3.206119 3.077147 4.298335 4.109557 6.585849 6.603493 7.174047 1.919908 2.590727 2.370393 0.972044 0.000000 4.745480 4.095345 6.078091 4.524983 4.743323 5.397621 3.934380 2.645891 6.415715 2.858524 3.043753 2.956052 3.284597 3.639822 2.220540 3.106150 6.020508 5.135235 1.973268 2.283715 3.434313 3.550186 6.501226 6.288032 7.143589 3.204879 3.973873 3.611370 0.972102 1.545406 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5735,-1.733,-.2303;-.1752,-.6327,-1.0732;-1.4077,-2.5756,-.9129;.594,-2.3588,.241;-1.3057,-1.1839,.9566;-2.2556,-.9039,.7318;-.8289,-.4097,1.4707;2.6362,3.244,-1.1054;-3.7372,2.9476,.0273;.2637,2.4796,-.6051;-.2581,.8139,2.0494;-.4566,1.4758,1.3602;2.4616,.1418,-1.8766;1.5731,-.2399,-1.9327;.7295,.8269,2.1008;2.9103,-.4203,-1.2198;-3.3396,2.2147,-.4512;-2.3787,2.3939,-.5006;2.1223,2.5251,-.7252;2.3237,1.7084,-1.2545;-.6061,2.061,-.4489;-.5156,1.1676,-.8215;-3.6524,-.3683,.2895;-3.6334,.5776,.0094;-4.0368,-.8714,-.4358;3.1261,-1.3932,.4035;3.8136,-2.0352,.6068;2.2766,-1.873,.4222;2.4266,1.0385,1.751;2.8133,.2211,1.3945;2.473,1.6824,1.0242; 0.5483743 0.3961988 0.3040061 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= 1.68D-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 -1012.99456649802 -1012.99456650 1 1.009876291069e+03 -4.581925789962e+03 1.468902207847e+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. PT93.300S Fri Sep 30 00:21:47 2022 -24.66608 -24.66258 -24.64618 -19.17335 -19.16585 -19.15401 -19.14979 -19.14929 -19.14765 -19.14041 -19.13590 -19.12615 -6.87889 -1.21675 -1.17575 -1.16932 -1.07581 -1.05601 -1.04940 -1.04405 -1.03907 -1.02820 -1.02606 -1.02540 -1.01058 -0.60786 -0.59569 -0.58047 -0.57453 -0.56790 -0.56509 -0.55839 -0.55116 -0.54374 -0.54002 -0.53409 -0.52160 -0.50625 -0.46051 -0.45423 -0.44827 -0.44033 -0.43437 -0.43084 -0.42105 -0.41403 -0.40900 -0.40881 -0.39634 -0.39567 -0.38459 -0.38320 -0.37790 -0.35872 -0.35114 -0.35062 -0.34586 -0.34244 -0.33774 -0.33487 -0.32074 -0.02050 -0.00309 0.01173 0.02793 0.03643 0.04943 0.05610 0.07191 0.07798 0.08956 0.09100 0.10433 0.11553 0.11919 0.12045 0.12380 0.13350 0.13959 0.14351 0.14940 0.15530 0.16032 0.16482 0.16766 0.17378 0.18631 0.19008 0.19287 0.19636 0.20634 0.20710 0.21229 0.21918 0.22146 0.22384 0.23114 0.23511 0.23846 0.24024 0.24656 0.24976 0.25155 0.25604 0.26405 0.26803 0.27332 0.27684 0.28007 0.28562 0.29402 0.30445 0.30715 0.31229 0.31365 0.32688 0.32958 0.33420 0.34201 0.35368 0.36491 0.37127 0.38487 0.40126 0.40835 0.42220 0.42752 0.44784 0.45253 0.47381 0.47784 0.48838 0.49591 0.50090 0.51110 0.51931 0.52261 0.53021 0.54106 0.54819 0.55529 0.56148 0.56760 0.57809 0.58473 0.58982 0.59729 0.61309 0.61531 0.63075 0.63621 0.65200 0.66497 0.67641 0.68817 0.71013 0.76886 0.91145 0.91742 0.92618 0.93654 0.94752 0.95310 0.96013 0.97313 0.98770 1.00298 1.00420 1.01577 1.01965 1.02769 1.03515 1.04556 1.04879 1.05345 1.05725 1.06358 1.07521 1.07822 1.09136 1.09485 1.11161 1.12174 1.14326 1.15971 1.19200 1.22127 1.23489 1.24799 1.25141 1.26189 1.27374 1.28396 1.30112 1.30452 1.31865 1.32626 1.33186 1.34492 1.34729 1.35724 1.36430 1.37255 1.37789 1.38321 1.39942 1.40279 1.40937 1.42451 1.43286 1.44019 1.45319 1.46717 1.47529 1.48352 1.48981 1.50601 1.51337 1.53477 1.53627 1.54746 1.56342 1.58282 1.58468 1.60536 1.61070 1.62601 1.63275 1.63882 1.66076 1.67514 1.69763 1.70454 1.71894 1.73385 1.74615 1.76236 1.78554 1.79867 1.83461 1.84435 1.87209 1.98610 1.99678 2.00366 2.01286 2.01885 2.02421 2.06969 2.08894 2.12967 2.16558 2.19143 2.20091 2.22618 2.24936 2.26343 2.27864 2.28976 2.31042 2.31774 2.33130 2.34487 2.36434 2.38455 2.41790 2.44653 2.48451 2.48644 2.49814 2.53863 2.60462 2.61234 2.63917 2.65243 2.67332 2.69528 2.70740 2.73880 2.75049 2.76641 2.82740 2.83959 2.85184 2.88810 3.04730 3.06020 3.07919 3.09819 3.10268 3.10984 3.11446 3.12097 3.12793 3.13579 3.14587 3.15684 3.16640 3.17183 3.17830 3.20664 3.23539 3.28207 3.28753 3.29289 3.29989 3.30285 3.33083 3.33743 3.34355 3.36460 3.44311 3.61861 3.64146 3.67340 3.69672 3.70542 3.71668 3.72954 3.75384 3.78005 3.78629 3.79595 3.80593 3.81550 3.82846 3.83020 3.86348 3.87220 3.87946 3.88403 3.88953 3.90340 3.90690 3.91956 3.94093 3.94688 3.96736 3.97622 4.07346 4.23689 4.24676 4.38162 4.64893 4.66136 4.96162 4.97473 4.98063 4.99481 4.99678 5.00632 5.04071 5.07099 5.10273 5.32880 5.36532 5.37029 5.37788 5.39947 5.42950 5.46120 5.49545 5.54890 5.61783 5.62917 5.63639 5.64097 5.64535 5.66535 5.67436 5.72417 5.78677 6.31426 6.33746 6.37959 6.40654 6.42552 6.47633 6.53848 6.65521 6.67208 14.56296 49.85246 49.87452 49.88486 49.90137 49.91508 49.92027 49.92901 49.93684 49.96007 66.82665 66.83229 66.84320 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.969223 -0.444786 -0.344487 -0.387697 -0.901875 0.548110 0.554193 0.319024 0.280894 0.414184 -0.707076 0.310944 -0.591097 0.292316 0.418798 0.330212 -0.662609 0.380169 -0.754355 0.398068 -0.698869 0.277955 -0.675218 0.420892 0.274775 -0.683425 0.320093 0.307425 -0.649745 0.355684 0.328281 -0.00000 1.5138 2.9591 -1.0590 3.4884 -64.8918 -73.3764 -93.9092 -8.8874 -0.2933 -5.6039 12.5007 4.0161 -16.5167 -8.8874 -0.2933 -5.6039 12.2885 60.0864 -17.2601 24.8424 -6.9792 -7.1404 -7.4767 -9.2608 -1.1846 -30.0579 -1966.2993 -1272.2566 -742.5476 -132.6963 57.5212 -67.6203 -43.0662 11.4902 -26.7872 -389.1187 -572.1751 -354.4416 -17.3712 -61.1464 -2.2631 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-223 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9945665 RMSD=1.482e-09 Dipole=-0.1407741,0.7651791,1.1306259 Quadrupole=11.4117927,-6.8630633,-4.5487295,6.6544049,-1.0991747,6.2935799 PG=C01 [X(B1F3H18O9)] 0 0.0796663224 -1.5301001128 -0.8940409833 0 0.2063483747 -1.0791613888 0.4698941861 0 0.7903355727 -2.6844228702 -1.0798352744 0 -1.2909447846 -1.6625566755 -1.1781634386 0 0.6314614156 -0.4710652521 -1.7997700989 0 1.6468006394 -0.4593244643 -1.8104999609 0 0.275487095 0.4979821365 -1.6411078488 0 -1.3553712159 2.3208679048 3.4590065661 0 4.2420560001 2.1391078401 0.1991190164 0 0.5319230996 1.7652409101 1.8487747504 0 -0.0613164075 1.8789831418 -1.2702509316 0 0.4666113569 2.0055220643 -0.4592028001 0 -1.8531516909 -0.6644063209 2.4152998012 0 -1.1147285231 -1.0895207452 1.9545879615 0 -0.9913334205 2.0101127962 -0.9601793241 0 -2.5796757148 -0.7050978707 1.7678961533 0 3.7850738426 1.3047581651 0.3380131067 0 2.9490519829 1.5112112013 0.8030441974 0 -1.1611370534 1.9051814743 2.613416927 0 -1.4458358004 0.9554631983 2.680904247 0 1.1927325086 1.4332506793 1.2089857351 0 0.9536512288 0.5004086582 1.0756483209 0 3.1999246817 -0.4049876091 -1.675224584 0 3.5055241465 0.207269622 -0.964249745 0 3.5932882012 -1.2654205599 -1.4970854514 0 -3.4291372935 -0.5489627165 0.070177786 0 -4.2929490028 -0.8922275946 -0.178888952 0 -2.771380697 -1.0076401469 -0.4859999553 0 -2.4342713414 2.1391199292 0.013645147 0 -2.9328937897 1.3047162033 0.0096654825 0 -2.1308621026 2.2521104028 0.9302468503 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0797,-1.5301,-.894;.2063,-1.0792,.4699;.7903,-2.6844,-1.0798;-1.2909,-1.6626,-1.1782;.6315,-.4711,-1.7998;1.6468,-.4593,-1.8105;.2755,.498,-1.6411;-1.3554,2.3209,3.459;4.2421,2.1391,.1991;.5319,1.7652,1.8488;-.0613,1.879,-1.2703;.4666,2.0055,-.4592;-1.8532,-.6644,2.4153;-1.1147,-1.0895,1.9546;-.9913,2.0101,-.9602;-2.5797,-.7051,1.7679;3.7851,1.3048,.338;2.9491,1.5112,.803;-1.1611,1.9052,2.6134;-1.4458,.9555,2.6809;1.1927,1.4333,1.209;.9537,.5004,1.0756;3.1999,-.405,-1.6752;3.5055,.2073,-.9643;3.5933,-1.2654,-1.4971;-3.4291,-.549,.0702;-4.2929,-.8922,-.1789;-2.7714,-1.0076,-.486;-2.4343,2.1391,.0136;-2.9329,1.3047,.0097;-2.1309,2.2521,.9302; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF20 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1090.1865694391 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) -0.0338448912 0.000000 1.442121 0.000000 1.368222 2.306419 0.000000 1.406003 2.301810 2.320691 0.000000 1.498792 2.387861 2.332916 2.345569 0.000000 2.107692 2.767544 2.493685 3.236969 1.015464 0.000000 2.170155 2.635999 3.272277 2.708497 1.044483 1.680961 0.000000 5.986511 4.788941 7.089293 6.113523 6.276713 6.671597 5.656304 0.000000 5.655402 5.168899 6.067664 6.853004 4.883130 4.186379 4.670481 6.480054 0.000000 4.311247 3.177725 5.333202 4.922905 4.280520 4.425148 3.721691 2.542331 4.077527 0.000000 3.432675 3.442436 4.646100 3.750063 2.506603 2.945711 1.469059 4.922978 4.554748 3.176978 0.000000 3.583216 3.232063 4.741895 4.130461 2.820954 3.048659 1.925125 4.332601 3.834738 2.321371 0.975971 0.000000 3.928988 2.863244 4.825397 3.771652 4.896682 5.490820 4.726171 3.201401 7.065600 3.451481 4.823151 4.557695 0.000000 3.120156 1.987377 3.921824 3.189601 4.186511 4.711590 4.169160 3.735229 6.496218 3.297320 4.507913 4.231585 0.968631 0.000000 3.699260 3.608763 5.022681 3.691312 3.081334 3.712266 2.086873 4.445031 5.361807 3.204761 0.989076 1.541623 4.391998 4.256621 0.000000 3.852095 3.096234 4.835729 3.355119 4.805665 5.543323 4.606589 3.676309 7.555567 3.973810 4.716985 4.646213 0.973974 1.526010 4.163844 0.000000 4.825394 4.302062 5.185780 6.072044 4.203443 3.507180 4.109137 6.098955 0.961386 3.616274 4.208440 3.484080 6.323157 5.688053 4.999689 6.825989 0.000000 4.512543 3.787274 5.080220 5.654694 4.009400 3.522710 3.761444 5.122279 1.559115 2.645864 3.673707 2.828449 5.513061 4.960259 4.345630 6.034053 0.978677 0.000000 5.063893 3.920588 6.205870 5.207849 5.323174 5.748604 4.705856 0.962052 5.922673 1.862985 4.036480 3.478595 2.668504 3.066668 3.579167 3.088805 5.477497 4.508472 0.000000 4.613612 3.428990 5.691432 4.665879 5.140680 5.633714 4.674615 1.574153 6.317625 2.293406 4.287355 3.823657 1.691280 2.195251 3.817898 2.208312 5.742261 4.811471 0.993767 0.000000 3.800406 2.798468 4.728198 4.631539 3.604727 3.592396 3.136734 3.513302 3.288835 0.977863 2.813882 1.907249 3.890086 3.499239 3.131803 4.372182 2.737761 1.804307 2.781339 3.058900 0.000000 2.960826 1.849443 3.849147 3.846596 3.052147 3.119519 2.800121 3.784977 3.777201 1.541227 2.904113 2.204165 3.321085 2.752927 3.194803 3.796953 3.034475 2.253366 2.968240 2.922577 0.972179 0.000000 3.407659 3.744001 3.369931 4.690038 2.572330 1.559951 3.060858 7.385211 3.327405 4.924093 4.002027 3.841909 6.506402 5.679820 4.889851 6.734161 2.705320 3.142701 6.538210 6.512279 3.965679 3.665077 0.000000 3.841860 3.820502 3.968311 5.152487 3.068952 2.148334 3.312973 6.903680 2.372321 4.379804 3.951027 3.567040 6.395043 5.616762 4.844790 6.732510 1.725838 2.265668 6.120484 6.193780 3.402203 3.280117 0.986780 0.000000 3.574809 3.921105 3.169260 4.910719 3.081402 2.129984 3.760071 7.868516 3.858604 5.454507 4.826475 4.642453 6.732881 5.840412 5.660048 7.005680 3.163888 3.662693 7.039425 6.912358 4.513127 4.087150 0.962711 1.568577 0.000000 3.768826 3.695624 4.866895 2.714832 4.471156 5.413883 4.212936 4.901081 8.129548 4.920259 4.362784 4.688549 2.827836 3.033100 3.681493 1.904786 7.453379 6.742604 4.199371 3.607309 5.156330 4.617465 6.856502 7.052053 7.230774 0.000000 4.476392 4.549675 5.464746 3.256376 5.201389 6.174964 4.994134 5.673414 9.065219 5.869664 5.174688 5.579332 3.568519 3.832980 4.464825 2.600057 8.387395 7.693328 5.042888 4.438292 6.117740 5.571365 7.656342 7.914662 8.004352 0.962307 0.000000 2.927103 3.128213 3.981214 1.760595 3.686901 4.644919 3.589509 5.352301 7.717493 4.904269 4.036346 4.423173 3.062433 2.950876 3.535569 2.282177 7.000948 6.381974 4.547945 3.954760 4.954303 4.311475 6.118328 6.411261 6.449632 0.975891 1.556537 0.000000 4.539488 4.187884 5.904266 4.144918 4.415910 5.170548 3.574120 3.614910 6.678903 3.507962 2.710530 2.942202 3.737032 3.991563 1.745579 3.344864 6.283441 5.477006 2.904206 3.080961 3.883587 3.910402 6.408504 6.322143 7.085526 2.866835 3.561014 3.203964 0.000000 4.234193 3.968567 5.564412 3.593277 4.374024 5.234352 3.697240 3.926716 7.225788 3.949603 3.195923 3.502514 3.290952 3.580617 2.282069 2.693602 6.725987 5.938803 3.206119 3.077147 4.298335 4.109557 6.585849 6.603493 7.174047 1.919908 2.590727 2.370393 0.972044 0.000000 4.745480 4.095345 6.078091 4.524983 4.743323 5.397621 3.934380 2.645891 6.415715 2.858524 3.043753 2.956052 3.284597 3.639822 2.220540 3.106150 6.020508 5.135235 1.973268 2.283715 3.434313 3.550186 6.501226 6.288032 7.143589 3.204879 3.973873 3.611370 0.972102 1.545406 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5735,-1.733,-.2303;-.1752,-.6327,-1.0732;-1.4077,-2.5756,-.9129;.594,-2.3588,.241;-1.3057,-1.1839,.9566;-2.2556,-.9039,.7318;-.8289,-.4097,1.4707;2.6362,3.244,-1.1054;-3.7372,2.9476,.0273;.2637,2.4796,-.6051;-.2581,.8139,2.0494;-.4566,1.4758,1.3602;2.4616,.1418,-1.8766;1.5731,-.2399,-1.9327;.7295,.8269,2.1008;2.9103,-.4203,-1.2198;-3.3396,2.2147,-.4512;-2.3787,2.3939,-.5006;2.1223,2.5251,-.7252;2.3237,1.7084,-1.2545;-.6061,2.061,-.4489;-.5156,1.1676,-.8215;-3.6524,-.3683,.2895;-3.6334,.5776,.0094;-4.0368,-.8714,-.4358;3.1261,-1.3932,.4035;3.8136,-2.0352,.6068;2.2766,-1.873,.4222;2.4266,1.0385,1.751;2.8133,.2211,1.3945;2.473,1.6824,1.0242; 0.5483743 0.3961988 0.3040061 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= 1.68D-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 -1012.99456649802 -1012.99456650 1 1.009876291069e+03 -4.581925789962e+03 1.468902207847e+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. 1 Singlet-A 7.3801 168.00 0.0221 0.000 61 62 0.68897 61 63 0.10908 -1012.72335132 2 Singlet-A 7.7555 159.87 0.0386 0.000 59 62 -0.24175 60 62 0.61217 61 63 -0.12612 3 Singlet-A 7.7729 159.51 0.0277 0.000 59 62 0.63680 59 63 0.11148 60 62 0.21992 4 Singlet-A 7.9369 156.21 0.0409 0.000 58 62 0.57102 58 63 -0.30126 58 65 0.12754 60 62 -0.15594 5 Singlet-A 8.0348 154.31 0.0253 0.000 56 62 0.41952 56 64 -0.16220 57 62 0.21586 58 63 0.10765 61 63 0.43782 6 Singlet-A 8.0596 153.83 0.0265 0.000 54 62 0.12072 56 62 -0.37715 56 64 0.14861 57 62 -0.13010 60 62 0.14746 61 63 0.47530 61 64 0.15474 7 Singlet-A 8.0701 153.63 0.0211 0.000 56 62 -0.26469 57 62 0.50553 57 63 -0.34781 57 64 0.13172 8 Singlet-A 8.1742 151.68 0.0887 0.000 55 62 0.63023 55 63 -0.14248 56 62 0.13213 9 Singlet-A 8.1990 151.22 0.0480 0.000 54 62 0.58653 54 63 0.28238 54 64 0.12469 55 62 -0.10032 61 63 -0.10780 10 Singlet-A 8.3379 148.70 0.0023 0.000 60 63 -0.32207 61 63 -0.12242 61 64 0.59545 11 Singlet-A 8.4081 147.46 0.0013 0.000 58 62 0.11962 60 63 0.59864 61 64 0.31293 12 Singlet-A 8.4932 145.98 0.0032 0.000 59 62 -0.11037 59 63 0.65362 59 64 0.21250 13 Singlet-A 8.5395 145.19 0.0088 0.000 55 62 0.11706 57 62 -0.19242 57 63 -0.22181 58 62 0.31967 58 63 0.48855 14 Singlet-A 8.5776 144.54 0.0042 0.000 55 62 0.13354 57 62 0.35308 57 63 0.46954 57 64 -0.12338 58 62 0.13306 58 63 0.22529 58 65 -0.10702 15 Singlet-A 8.7579 141.57 0.0084 0.000 55 63 0.19888 56 64 0.11744 59 63 0.12244 59 64 -0.27908 60 64 0.55320 16 Singlet-A 8.7692 141.39 0.0114 0.000 55 63 0.33991 59 63 -0.14951 59 64 0.53462 60 64 0.17927 17 Singlet-A 8.8097 140.74 0.0105 0.000 55 62 0.16474 55 63 0.51436 59 64 -0.24465 60 64 -0.31885 18 Singlet-A 8.8782 139.65 0.0124 0.000 56 62 0.23195 56 64 0.53038 56 65 0.10379 56 68 0.10052 58 64 0.18750 60 64 -0.13104 61 65 0.11009 19 Singlet-A 8.8991 139.32 0.0120 0.000 56 63 0.67005 20 Singlet-A 8.9225 138.96 0.0200 0.000 53 62 0.18075 54 62 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1.63882 1.66076 1.67514 1.69763 1.70454 1.71894 1.73385 1.74615 1.76236 1.78554 1.79867 1.83461 1.84435 1.87209 1.98610 1.99678 2.00366 2.01286 2.01885 2.02421 2.06969 2.08894 2.12967 2.16558 2.19143 2.20091 2.22618 2.24936 2.26343 2.27864 2.28976 2.31042 2.31774 2.33130 2.34487 2.36434 2.38455 2.41790 2.44653 2.48451 2.48644 2.49814 2.53863 2.60462 2.61234 2.63917 2.65243 2.67332 2.69528 2.70740 2.73880 2.75049 2.76641 2.82740 2.83959 2.85184 2.88810 3.04730 3.06020 3.07919 3.09819 3.10268 3.10984 3.11446 3.12097 3.12793 3.13579 3.14587 3.15684 3.16640 3.17183 3.17830 3.20664 3.23539 3.28207 3.28753 3.29289 3.29989 3.30285 3.33083 3.33743 3.34355 3.36460 3.44311 3.61861 3.64146 3.67340 3.69672 3.70542 3.71668 3.72954 3.75384 3.78005 3.78629 3.79595 3.80593 3.81550 3.82846 3.83020 3.86348 3.87220 3.87946 3.88403 3.88953 3.90340 3.90690 3.91956 3.94093 3.94688 3.96736 3.97622 4.07346 4.23689 4.24676 4.38162 4.64893 4.66136 4.96162 4.97473 4.98063 4.99481 4.99678 5.00632 5.04071 5.07099 5.10273 5.32880 5.36532 5.37029 5.37788 5.39947 5.42950 5.46120 5.49545 5.54890 5.61783 5.62917 5.63639 5.64097 5.64535 5.66535 5.67436 5.72417 5.78677 6.31426 6.33746 6.37959 6.40654 6.42552 6.47633 6.53848 6.65521 6.67208 14.56296 49.85246 49.87452 49.88486 49.90137 49.91508 49.92027 49.92901 49.93684 49.96007 66.82665 66.83229 66.84320 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.969223 -0.444786 -0.344487 -0.387697 -0.901875 0.548110 0.554193 0.319024 0.280894 0.414184 -0.707076 0.310944 -0.591097 0.292316 0.418798 0.330212 -0.662609 0.380169 -0.754355 0.398068 -0.698869 0.277955 -0.675218 0.420892 0.274775 -0.683425 0.320093 0.307425 -0.649745 0.355684 0.328281 -0.00000 1.5138 2.9591 -1.0590 3.4884 -64.8918 -73.3764 -93.9092 -8.8874 -0.2933 -5.6039 12.5007 4.0161 -16.5167 -8.8874 -0.2933 -5.6039 12.2885 60.0864 -17.2601 24.8424 -6.9792 -7.1404 -7.4767 -9.2608 -1.1846 -30.0579 -1966.2993 -1272.2566 -742.5476 -132.6963 57.5212 -67.6203 -43.0662 11.4902 -26.7872 -389.1187 -572.1751 -354.4416 -17.3712 -61.1464 -2.2631 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-223 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9945665 RMSD=1.482e-09 PG=C01 [X(B1F3H18O9)] 0 0.0796663224 -1.5301001128 -0.8940409833 0 0.2063483747 -1.0791613888 0.4698941861 0 0.7903355727 -2.6844228702 -1.0798352744 0 -1.2909447846 -1.6625566755 -1.1781634386 0 0.6314614156 -0.4710652521 -1.7997700989 0 1.6468006394 -0.4593244643 -1.8104999609 0 0.275487095 0.4979821365 -1.6411078488 0 -1.3553712159 2.3208679048 3.4590065661 0 4.2420560001 2.1391078401 0.1991190164 0 0.5319230996 1.7652409101 1.8487747504 0 -0.0613164075 1.8789831418 -1.2702509316 0 0.4666113569 2.0055220643 -0.4592028001 0 -1.8531516909 -0.6644063209 2.4152998012 0 -1.1147285231 -1.0895207452 1.9545879615 0 -0.9913334205 2.0101127962 -0.9601793241 0 -2.5796757148 -0.7050978707 1.7678961533 0 3.7850738426 1.3047581651 0.3380131067 0 2.9490519829 1.5112112013 0.8030441974 0 -1.1611370534 1.9051814743 2.613416927 0 -1.4458358004 0.9554631983 2.680904247 0 1.1927325086 1.4332506793 1.2089857351 0 0.9536512288 0.5004086582 1.0756483209 0 3.1999246817 -0.4049876091 -1.675224584 0 3.5055241465 0.207269622 -0.964249745 0 3.5932882012 -1.2654205599 -1.4970854514 0 -3.4291372935 -0.5489627165 0.070177786 0 -4.2929490028 -0.8922275946 -0.178888952 0 -2.771380697 -1.0076401469 -0.4859999553 0 -2.4342713414 2.1391199292 0.013645147 0 -2.9328937897 1.3047162033 0.0096654825 0 -2.1308621026 2.2521104028 0.9302468503 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0797,-1.5301,-.894;.2063,-1.0792,.4699;.7903,-2.6844,-1.0798;-1.2909,-1.6626,-1.1782;.6315,-.4711,-1.7998;1.6468,-.4593,-1.8105;.2755,.498,-1.6411;-1.3554,2.3209,3.459;4.2421,2.1391,.1991;.5319,1.7652,1.8488;-.0613,1.879,-1.2703;.4666,2.0055,-.4592;-1.8532,-.6644,2.4153;-1.1147,-1.0895,1.9546;-.9913,2.0101,-.9602;-2.5797,-.7051,1.7679;3.7851,1.3048,.338;2.9491,1.5112,.803;-1.1611,1.9052,2.6134;-1.4458,.9555,2.6809;1.1927,1.4333,1.209;.9537,.5004,1.0756;3.1999,-.405,-1.6752;3.5055,.2073,-.9643;3.5933,-1.2654,-1.4971;-3.4291,-.549,.0702;-4.2929,-.8922,-.1789;-2.7714,-1.0076,-.486;-2.4343,2.1391,.0136;-2.9329,1.3047,.0097;-2.1309,2.2521,.9302; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF20 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1090.1865694391 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) -0.0338448912 0.000000 1.442121 0.000000 1.368222 2.306419 0.000000 1.406003 2.301810 2.320691 0.000000 1.498792 2.387861 2.332916 2.345569 0.000000 2.107692 2.767544 2.493685 3.236969 1.015464 0.000000 2.170155 2.635999 3.272277 2.708497 1.044483 1.680961 0.000000 5.986511 4.788941 7.089293 6.113523 6.276713 6.671597 5.656304 0.000000 5.655402 5.168899 6.067664 6.853004 4.883130 4.186379 4.670481 6.480054 0.000000 4.311247 3.177725 5.333202 4.922905 4.280520 4.425148 3.721691 2.542331 4.077527 0.000000 3.432675 3.442436 4.646100 3.750063 2.506603 2.945711 1.469059 4.922978 4.554748 3.176978 0.000000 3.583216 3.232063 4.741895 4.130461 2.820954 3.048659 1.925125 4.332601 3.834738 2.321371 0.975971 0.000000 3.928988 2.863244 4.825397 3.771652 4.896682 5.490820 4.726171 3.201401 7.065600 3.451481 4.823151 4.557695 0.000000 3.120156 1.987377 3.921824 3.189601 4.186511 4.711590 4.169160 3.735229 6.496218 3.297320 4.507913 4.231585 0.968631 0.000000 3.699260 3.608763 5.022681 3.691312 3.081334 3.712266 2.086873 4.445031 5.361807 3.204761 0.989076 1.541623 4.391998 4.256621 0.000000 3.852095 3.096234 4.835729 3.355119 4.805665 5.543323 4.606589 3.676309 7.555567 3.973810 4.716985 4.646213 0.973974 1.526010 4.163844 0.000000 4.825394 4.302062 5.185780 6.072044 4.203443 3.507180 4.109137 6.098955 0.961386 3.616274 4.208440 3.484080 6.323157 5.688053 4.999689 6.825989 0.000000 4.512543 3.787274 5.080220 5.654694 4.009400 3.522710 3.761444 5.122279 1.559115 2.645864 3.673707 2.828449 5.513061 4.960259 4.345630 6.034053 0.978677 0.000000 5.063893 3.920588 6.205870 5.207849 5.323174 5.748604 4.705856 0.962052 5.922673 1.862985 4.036480 3.478595 2.668504 3.066668 3.579167 3.088805 5.477497 4.508472 0.000000 4.613612 3.428990 5.691432 4.665879 5.140680 5.633714 4.674615 1.574153 6.317625 2.293406 4.287355 3.823657 1.691280 2.195251 3.817898 2.208312 5.742261 4.811471 0.993767 0.000000 3.800406 2.798468 4.728198 4.631539 3.604727 3.592396 3.136734 3.513302 3.288835 0.977863 2.813882 1.907249 3.890086 3.499239 3.131803 4.372182 2.737761 1.804307 2.781339 3.058900 0.000000 2.960826 1.849443 3.849147 3.846596 3.052147 3.119519 2.800121 3.784977 3.777201 1.541227 2.904113 2.204165 3.321085 2.752927 3.194803 3.796953 3.034475 2.253366 2.968240 2.922577 0.972179 0.000000 3.407659 3.744001 3.369931 4.690038 2.572330 1.559951 3.060858 7.385211 3.327405 4.924093 4.002027 3.841909 6.506402 5.679820 4.889851 6.734161 2.705320 3.142701 6.538210 6.512279 3.965679 3.665077 0.000000 3.841860 3.820502 3.968311 5.152487 3.068952 2.148334 3.312973 6.903680 2.372321 4.379804 3.951027 3.567040 6.395043 5.616762 4.844790 6.732510 1.725838 2.265668 6.120484 6.193780 3.402203 3.280117 0.986780 0.000000 3.574809 3.921105 3.169260 4.910719 3.081402 2.129984 3.760071 7.868516 3.858604 5.454507 4.826475 4.642453 6.732881 5.840412 5.660048 7.005680 3.163888 3.662693 7.039425 6.912358 4.513127 4.087150 0.962711 1.568577 0.000000 3.768826 3.695624 4.866895 2.714832 4.471156 5.413883 4.212936 4.901081 8.129548 4.920259 4.362784 4.688549 2.827836 3.033100 3.681493 1.904786 7.453379 6.742604 4.199371 3.607309 5.156330 4.617465 6.856502 7.052053 7.230774 0.000000 4.476392 4.549675 5.464746 3.256376 5.201389 6.174964 4.994134 5.673414 9.065219 5.869664 5.174688 5.579332 3.568519 3.832980 4.464825 2.600057 8.387395 7.693328 5.042888 4.438292 6.117740 5.571365 7.656342 7.914662 8.004352 0.962307 0.000000 2.927103 3.128213 3.981214 1.760595 3.686901 4.644919 3.589509 5.352301 7.717493 4.904269 4.036346 4.423173 3.062433 2.950876 3.535569 2.282177 7.000948 6.381974 4.547945 3.954760 4.954303 4.311475 6.118328 6.411261 6.449632 0.975891 1.556537 0.000000 4.539488 4.187884 5.904266 4.144918 4.415910 5.170548 3.574120 3.614910 6.678903 3.507962 2.710530 2.942202 3.737032 3.991563 1.745579 3.344864 6.283441 5.477006 2.904206 3.080961 3.883587 3.910402 6.408504 6.322143 7.085526 2.866835 3.561014 3.203964 0.000000 4.234193 3.968567 5.564412 3.593277 4.374024 5.234352 3.697240 3.926716 7.225788 3.949603 3.195923 3.502514 3.290952 3.580617 2.282069 2.693602 6.725987 5.938803 3.206119 3.077147 4.298335 4.109557 6.585849 6.603493 7.174047 1.919908 2.590727 2.370393 0.972044 0.000000 4.745480 4.095345 6.078091 4.524983 4.743323 5.397621 3.934380 2.645891 6.415715 2.858524 3.043753 2.956052 3.284597 3.639822 2.220540 3.106150 6.020508 5.135235 1.973268 2.283715 3.434313 3.550186 6.501226 6.288032 7.143589 3.204879 3.973873 3.611370 0.972102 1.545406 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5735,-1.733,-.2303;-.1752,-.6327,-1.0732;-1.4077,-2.5756,-.9129;.594,-2.3588,.241;-1.3057,-1.1839,.9566;-2.2556,-.9039,.7318;-.8289,-.4097,1.4707;2.6362,3.244,-1.1054;-3.7372,2.9476,.0273;.2637,2.4796,-.6051;-.2581,.8139,2.0494;-.4566,1.4758,1.3602;2.4616,.1418,-1.8766;1.5731,-.2399,-1.9327;.7295,.8269,2.1008;2.9103,-.4203,-1.2198;-3.3396,2.2147,-.4512;-2.3787,2.3939,-.5006;2.1223,2.5251,-.7252;2.3237,1.7084,-1.2545;-.6061,2.061,-.4489;-.5156,1.1676,-.8215;-3.6524,-.3683,.2895;-3.6334,.5776,.0094;-4.0368,-.8714,-.4358;3.1261,-1.3932,.4035;3.8136,-2.0352,.6068;2.2766,-1.873,.4222;2.4266,1.0385,1.751;2.8133,.2211,1.3945;2.473,1.6824,1.0242; 0.5483743 0.3961988 0.3040061 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= 4.15D-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= 737 737 737 737 737 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00184105495 -1013.04457203925 -0.042730984300 -1013.04479290901 -0.000220869766 -1013.04508553880 -0.000292629786 -1013.04510402918 -0.000018490377 -1013.04510532208 -0.000001292899 -1013.04510541712 -0.000000095041 -1013.04510543066 -0.000000013541 -1013.04510543068 -0.000000000025 -1013.04510543075 -0.000000000071 -1013.04510543 10 1.009728735964e+03 -4.582196803620e+03 1.469270237678e+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. PT3220S Fri Sep 30 00:43:29 2022 -24.66192 -24.65945 -24.64344 -19.16993 -19.16302 -19.15152 -19.14898 -19.14700 -19.14690 -19.13862 -19.13453 -19.12522 -6.86697 -1.21141 -1.17114 -1.16470 -1.07204 -1.05234 -1.04618 -1.04174 -1.03609 -1.02590 -1.02326 -1.02223 -1.00800 -0.60303 -0.59191 -0.57648 -0.57159 -0.56481 -0.56223 -0.55526 -0.54825 -0.54095 -0.53758 -0.53031 -0.51709 -0.50230 -0.45840 -0.45263 -0.44635 -0.43791 -0.43271 -0.42813 -0.41929 -0.41232 -0.40751 -0.40712 -0.39542 -0.39404 -0.38315 -0.38153 -0.37632 -0.35667 -0.34979 -0.34879 -0.34541 -0.34214 -0.33640 -0.33379 -0.32035 -0.01964 -0.00288 0.01155 0.02728 0.03573 0.04916 0.05544 0.07146 0.07709 0.08854 0.09036 0.10268 0.11506 0.11919 0.12028 0.12327 0.13200 0.13711 0.14195 0.14884 0.15432 0.15863 0.16380 0.16546 0.17217 0.18302 0.18699 0.18890 0.19239 0.20008 0.20538 0.20868 0.21489 0.21922 0.22111 0.22695 0.23138 0.23300 0.23674 0.24109 0.24580 0.24825 0.25204 0.25982 0.26202 0.26689 0.26992 0.27639 0.28126 0.28657 0.29686 0.29816 0.30392 0.30799 0.31162 0.31821 0.32437 0.33383 0.34097 0.35318 0.35695 0.36725 0.38205 0.38750 0.39773 0.40742 0.41426 0.42610 0.43581 0.44427 0.45530 0.46428 0.46803 0.47343 0.48135 0.49004 0.49330 0.50086 0.50746 0.50982 0.51695 0.51910 0.53008 0.53507 0.54488 0.55201 0.55853 0.56810 0.57511 0.57882 0.58952 0.59385 0.59866 0.61514 0.61833 0.62489 0.62586 0.63932 0.64256 0.64988 0.65119 0.66672 0.67140 0.68626 0.69255 0.70139 0.71287 0.72261 0.73090 0.73408 0.73991 0.75191 0.76817 0.78872 0.80419 0.81303 0.81553 0.81982 0.82633 0.83886 0.84517 0.85182 0.85906 0.87195 0.87696 0.88232 0.89259 0.89987 0.90439 0.91384 0.92235 0.92802 0.93964 0.94800 0.95095 0.95612 0.96181 0.96921 0.97782 0.97975 0.98609 0.99224 0.99695 1.01058 1.01128 1.01792 1.02438 1.03254 1.03797 1.04922 1.05382 1.06433 1.07324 1.07497 1.08288 1.08476 1.09517 1.10716 1.11089 1.11344 1.12381 1.12762 1.13687 1.14109 1.15367 1.15989 1.16585 1.17445 1.18257 1.18413 1.18967 1.19680 1.20963 1.21708 1.22968 1.23247 1.24191 1.25148 1.26466 1.27057 1.27434 1.28794 1.29205 1.29953 1.30678 1.31374 1.32095 1.32888 1.33890 1.34495 1.35620 1.35756 1.36465 1.37286 1.37685 1.38680 1.39514 1.40343 1.40627 1.41158 1.42711 1.43732 1.44666 1.45052 1.45963 1.47709 1.47950 1.48985 1.49180 1.49561 1.50569 1.52191 1.53125 1.53931 1.55558 1.55832 1.56669 1.57640 1.58771 1.59551 1.60338 1.60843 1.62704 1.63529 1.65558 1.66499 1.67687 1.69052 1.69787 1.71963 1.72491 1.73314 1.75178 1.76339 1.79162 1.80442 1.80669 1.82656 1.83272 1.84433 1.87002 1.88333 1.93418 1.94208 1.97672 1.99394 1.99930 2.01121 2.02068 2.05483 2.07330 2.09648 2.10555 2.11288 2.13235 2.14196 2.17663 2.18165 2.21052 2.21686 2.23531 2.24387 2.27639 2.28972 2.31182 2.34363 2.37731 2.44363 2.56374 2.59620 2.63553 2.64507 2.67323 2.69354 2.69872 2.71929 2.72887 2.73912 2.74523 2.76258 2.77745 2.80481 2.81176 2.82551 2.84485 2.85338 2.86172 2.90908 2.97293 2.98683 3.02324 3.03775 3.07730 3.11843 3.12337 3.14516 3.15587 3.17125 3.18469 3.19559 3.21001 3.21523 3.23230 3.24770 3.27849 3.28211 3.30612 3.31498 3.32035 3.34266 3.35101 3.35955 3.36927 3.38249 3.38854 3.39926 3.41002 3.41308 3.41465 3.42517 3.42979 3.43844 3.44006 3.44556 3.46281 3.47660 3.48193 3.48659 3.49684 3.50787 3.51700 3.52080 3.53309 3.55513 3.56649 3.60951 3.62499 3.63641 3.66080 3.69411 3.75811 3.77196 3.79658 3.80295 3.82459 3.88507 3.91042 3.94076 3.96759 3.99648 4.00323 4.02264 4.04070 4.07260 4.08993 4.09551 4.10222 4.12481 4.14100 4.15109 4.16802 4.18448 4.18968 4.20087 4.23173 4.25382 4.26812 4.29047 4.29561 4.31954 4.32302 4.33875 4.35380 4.36589 4.37307 4.38835 4.42664 4.61464 4.61786 4.62521 4.62593 4.64345 4.65812 4.68533 4.69283 4.69566 4.69723 4.70734 4.72525 4.72799 4.74082 4.76794 4.77588 4.79472 4.80648 4.81266 4.82411 4.83087 4.83731 4.85177 4.85575 4.87239 4.91544 4.93558 4.96017 4.96322 4.97016 4.99060 5.02641 5.04215 5.05696 5.06264 5.06915 5.08685 5.09761 5.10821 5.11021 5.12236 5.13125 5.14601 5.15488 5.16026 5.18265 5.19832 5.20999 5.21229 5.22286 5.22887 5.23899 5.24965 5.25563 5.26103 5.27204 5.27634 5.28604 5.29551 5.30058 5.31955 5.32154 5.33149 5.34381 5.35029 5.36740 5.37670 5.39184 5.41210 5.41575 5.43280 5.44030 5.44304 5.45577 5.46396 5.47768 5.49050 5.50001 5.51148 5.52181 5.52660 5.55575 5.55727 5.57686 5.58305 5.59001 5.59640 5.60770 5.61327 5.62181 5.62491 5.64044 5.65148 5.68145 5.69705 5.71504 5.72758 5.73815 5.74571 5.75247 5.75840 5.79061 5.80107 5.82131 5.83619 5.84130 5.87530 5.88008 5.92265 6.10172 6.39559 6.45916 6.49059 6.51725 6.53791 6.63527 6.63846 6.64824 6.65249 6.66994 6.67440 6.71032 6.73278 6.75047 6.78938 6.80512 6.86043 6.89552 6.91154 6.93122 6.93732 6.96470 6.96812 6.97713 6.98469 6.98979 7.00262 7.00667 7.01687 7.02375 7.04305 7.05878 7.06740 7.07251 7.09073 7.10990 7.14050 7.16791 7.19097 7.23494 7.33591 7.37719 7.42370 7.45707 7.48637 7.66487 8.01429 8.05018 14.33615 14.33923 14.35321 14.36428 14.37409 14.38795 14.39071 14.39254 14.40219 14.40540 14.40727 14.41186 14.41329 14.41591 14.42367 14.43164 14.43499 14.44135 14.45260 14.45380 14.46592 14.47682 14.47930 14.49000 14.49637 14.52272 14.58544 14.64730 14.65115 14.65783 14.66174 14.67039 14.67319 14.68655 14.69747 14.77846 14.93317 15.02860 15.03130 15.04573 15.04923 15.06001 15.08122 15.08492 15.09523 16.00293 19.34118 19.35584 19.36228 19.37187 19.37916 19.40908 19.41980 19.43978 19.45960 19.47612 19.54179 19.57002 19.59179 19.62405 19.64984 49.98512 49.99761 50.00346 50.02134 50.03430 50.05299 50.06445 50.07757 50.11381 66.98661 67.06155 67.08579 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.088771 -0.448367 -0.337146 -0.390420 -1.116986 0.581503 0.660514 0.278113 0.238825 0.365239 -0.745169 0.304675 -0.599952 0.284144 0.415076 0.312985 -0.651422 0.392308 -0.714868 0.438226 -0.644181 0.275255 -0.679226 0.452741 0.236598 -0.634670 0.275293 0.360263 -0.629837 0.324535 0.307180 -0.00000 1.3755 2.9435 -0.8949 3.3700 -64.2687 -73.1204 -92.4981 -8.5290 -0.3527 -5.4395 12.3604 3.5086 -15.8690 -8.5290 -0.3527 -5.4395 10.3583 58.5835 -15.8195 24.0335 -6.4542 -6.7003 -6.8474 -8.6910 -0.7436 -28.6674 -1954.0956 -1269.0898 -730.7372 -131.6357 54.7125 -63.3540 -41.8421 10.9092 -24.7383 -391.9593 -563.1494 -353.1239 -18.1039 -58.9260 -1.0482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-223 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0451054 RMSD=3.057e-09 Dipole=-0.1069596,0.7921262,1.0578342 Quadrupole=11.1497472,-6.807287,-4.3424602,6.3388519,-1.2001155,5.9566199 PG=C01 [X(B1F3H18O9)] 0 0.0796663224 -1.5301001128 -0.8940409833 0 0.2063483747 -1.0791613888 0.4698941861 0 0.7903355727 -2.6844228702 -1.0798352744 0 -1.2909447846 -1.6625566755 -1.1781634386 0 0.6314614156 -0.4710652521 -1.7997700989 0 1.6468006394 -0.4593244643 -1.8104999609 0 0.275487095 0.4979821365 -1.6411078488 0 -1.3553712159 2.3208679048 3.4590065661 0 4.2420560001 2.1391078401 0.1991190164 0 0.5319230996 1.7652409101 1.8487747504 0 -0.0613164075 1.8789831418 -1.2702509316 0 0.4666113569 2.0055220643 -0.4592028001 0 -1.8531516909 -0.6644063209 2.4152998012 0 -1.1147285231 -1.0895207452 1.9545879615 0 -0.9913334205 2.0101127962 -0.9601793241 0 -2.5796757148 -0.7050978707 1.7678961533 0 3.7850738426 1.3047581651 0.3380131067 0 2.9490519829 1.5112112013 0.8030441974 0 -1.1611370534 1.9051814743 2.613416927 0 -1.4458358004 0.9554631983 2.680904247 0 1.1927325086 1.4332506793 1.2089857351 0 0.9536512288 0.5004086582 1.0756483209 0 3.1999246817 -0.4049876091 -1.675224584 0 3.5055241465 0.207269622 -0.964249745 0 3.5932882012 -1.2654205599 -1.4970854514 0 -3.4291372935 -0.5489627165 0.070177786 0 -4.2929490028 -0.8922275946 -0.178888952 0 -2.771380697 -1.0076401469 -0.4859999553 0 -2.4342713414 2.1391199292 0.013645147 0 -2.9328937897 1.3047162033 0.0096654825 0 -2.1308621026 2.2521104028 0.9302468503