Gaussian 16 GINC-CIBELES2-217 LAMSABHI Optimization 9Agua-BF3 CONF258 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:-.0722,-.7482,1.5873;-1.2012,-1.4695,1.1503;-.1741,-.4662,2.9217;1.0891,-1.4456,1.2742;-.0125,.571,.8424;-.8684,1.1602,.9086;.3679,.5599,-.1282;-1.8937,-3.0812,-1.5684;3.2252,2.8532,-1.018;.5437,-2.3329,-1.7847;.9335,.5712,-1.4704;1.7526,1.1286,-1.4143;-2.0769,1.9582,.9815;-2.6174,1.8551,.1444;1.2302,-.3571,-1.6569;-2.6264,1.6477,1.7058;3.1356,1.9062,-.9023;3.1568,1.7403,.0631;-1.3441,-2.3004,-1.4789;-1.3846,-2.0433,-.5424;1.4645,-2.0268,-1.7397;1.7465,-2.2492,-.8476;-3.3733,1.5869,-1.2312;-2.7617,1.1024,-1.8443;-3.664,2.3676,-1.7053;-1.6426,.3076,-2.7593;-1.6682,-.6281,-2.5121;-.7452,.5907,-2.528;2.8796,1.309,1.7662;1.9474,1.4566,1.9534;2.9846,.3599,1.8769; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212101/Gau-5272.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212101/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF258 #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 CONF258 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 1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 12 13 13 14 15 17 18 19 21 23 23 24 26 26 29 29 2 3 4 5 20 6 7 13 11 19 17 19 21 12 15 17 14 16 23 21 18 29 20 22 24 25 26 27 28 30 31 1.4092 1.3676 1.3904 1.5162 1.7967 1.0413 1.0425 1.45 1.4566 0.959 0.9582 1.9127 0.9713 0.9924 0.9922 1.6672 1.0018 0.9607 1.5924 1.6881 0.9798 1.7786 0.972 0.9617 0.9923 0.9585 1.6496 0.9682 0.969 0.9622 0.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 19 7 7 12 11 6 6 14 9 9 12 8 8 10 10 10 15 14 14 24 24 24 27 18 18 30 1 1 1 1 1 1 2 5 5 5 10 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 20 6 7 7 21 12 15 15 17 14 16 16 12 18 18 10 20 20 15 22 22 24 25 25 27 28 28 30 31 31 110.3937 110.0355 108.9393 112.6632 107.6311 107.0311 122.5047 115.3875 117.5512 111.419 157.342 105.8309 106.387 106.82 164.5881 110.5554 109.6803 106.7481 120.09 106.5225 103.98 122.4715 106.3516 101.5181 100.5097 104.3722 102.9394 108.8761 115.7239 106.2031 107.8195 110.7976 104.2354 107.4696 109.4345 103.5836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 13 11 17 2 23 5 5 13 11 17 2 23 6 7 14 15 18 20 24 6 7 14 15 18 20 24 13 11 23 21 29 19 26 13 11 23 21 29 19 26 8 8 2 1 6 9 1 8 8 2 1 6 9 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.66 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.7008 175.4882 168.8561 169.4018 171.8858 175.458 180.1078 180.5563 183.3623 174.172 176.4248 176.2775 182.3252 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 21 21 19 19 7 15 7 7 12 12 11 11 6 6 16 16 9 9 12 12 14 14 25 25 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 13 17 17 17 17 23 23 23 23 2 2 2 5 5 5 5 5 5 19 19 11 11 11 11 13 13 13 13 19 19 21 21 12 12 21 21 21 21 17 17 23 23 23 23 29 29 29 29 26 26 26 26 20 20 20 6 7 6 7 6 7 8 10 12 15 12 15 14 16 14 16 8 20 15 22 17 17 10 22 10 22 9 18 24 25 24 25 30 31 30 31 27 28 27 28 -178.4767 -53.5075 63.5404 55.1455 -79.5636 -64.5658 160.7251 174.0883 39.3792 153.5006 25.0857 -115.8229 -2.6398 106.8964 -139.9205 -100.4423 16.6996 36.3335 153.4754 -161.7618 -43.7119 -29.4261 76.9914 30.5133 -82.5701 69.1933 -36.9926 -179.1039 74.7102 -128.1765 -9.2966 -10.6681 -129.5647 -128.8415 112.2618 82.3383 -167.776 -43.1751 66.7105 82.0258 -30.5154 -153.6025 93.8564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1083.6908777739 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= 1.56D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 65 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00151 0.00161 0.00178 0.00312 0.00381 0.00456 0.00648 0.00701 0.00861 0.00964 0.01241 0.01423 0.01669 0.02042 0.02119 0.02160 0.02291 0.02597 0.02921 0.03073 0.03292 0.03604 0.04051 0.04358 0.04468 0.04879 0.04997 0.05146 0.05531 0.05939 0.06165 0.06445 0.06942 0.07125 0.07445 0.07862 0.08155 0.08812 0.08916 0.09226 0.09620 0.10187 0.10610 0.11067 0.11228 0.11586 0.12487 0.12617 0.13277 0.13590 0.14022 0.14991 0.15494 0.15912 0.17271 0.18219 0.19294 0.21526 0.23912 0.27573 0.29808 0.36877 0.40064 0.40703 0.41052 0.44501 0.47279 0.48282 0.49106 0.49405 0.51503 0.52106 0.52204 0.52562 0.53967 0.54703 0.54854 0.55208 0.55408 0.55680 0.55770 0.56288 0.56541 1.39216 1.49801 22.16301 -1.38725475e-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 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 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 2.67668 2.58713 2.68515 2.84458 3.34675 1.93774 1.94211 2.85836 2.87262 1.81856 1.81639 3.65436 1.83825 1.86639 1.87225 3.26100 1.87891 1.81860 3.13484 3.25126 1.85633 3.34981 1.84310 1.82729 1.87319 1.81632 3.19289 1.83768 1.83931 1.81870 1.83520 1.94295 1.89970 1.90972 1.96508 1.89649 1.84698 2.40242 2.01171 2.02583 1.96607 2.67147 1.86216 1.83063 1.85629 2.83200 1.95520 1.99455 1.87435 2.18503 1.86505 1.82591 2.21704 1.86579 1.67540 1.82470 1.83201 1.79044 1.90554 2.14271 1.86517 1.96636 1.98328 1.82680 2.05951 1.95514 1.83810 3.12220 3.12736 3.01037 2.91044 2.97611 2.82543 3.02022 3.14496 3.20568 3.23905 3.04162 3.04314 3.09044 3.16342 3.06777 -1.03938 0.97130 1.09092 -1.26216 -1.03377 2.89634 3.13510 0.78202 2.89598 0.62769 -1.96774 -0.01378 1.93796 -2.39127 -1.81914 0.31242 0.55088 2.68244 -2.82435 -0.79198 -0.64520 1.23278 0.58511 -1.36208 1.35493 -0.52173 -2.98809 1.41843 2.28057 0.12658 -0.06940 -2.24250 -2.24231 1.86777 2.03625 -2.15005 -1.92638 0.17052 1.38742 -0.65499 -2.55514 1.68563 -0.00003 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00002 0.00001 0.00001 0.00000 0.00002 0.00012 -0.00002 -0.00006 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00006 -0.00002 -0.00004 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00008 0.00002 0.00007 -0.00001 0.00002 -0.00000 0.00003 -0.00008 0.00003 -0.00012 -0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00003 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00004 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00032 0.00002 -0.00004 -0.00010 0.00003 -0.00001 0.00000 -0.00031 0.00001 0.00002 0.00000 0.00011 0.00001 0.00001 -0.00007 0.00013 0.00001 -0.00007 0.00001 0.00000 0.00002 -0.00001 -0.00008 -0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00060 0.00002 0.00009 0.00020 0.00052 -0.00005 0.00012 0.00004 -0.00034 -0.00020 -0.00015 0.00000 -0.00070 0.00004 0.00027 -0.00027 0.00005 0.00011 -0.00059 0.00000 -0.00013 -0.00010 0.00063 0.00001 0.00006 -0.00022 0.00003 -0.00047 0.00009 0.00002 -0.00014 -0.00001 -0.00014 -0.00012 -0.00007 0.00055 0.00026 0.00001 -0.00008 -0.00024 -0.00013 0.00021 0.00041 -0.00009 0.00082 0.00080 0.00083 0.00006 -0.00038 0.00010 -0.00034 0.00009 -0.00035 -0.00101 -0.00091 -0.00024 -0.00016 -0.00059 -0.00050 -0.00019 -0.00050 0.00012 -0.00019 0.00200 0.00203 -0.00186 -0.00221 0.00003 -0.00011 0.00008 0.00027 0.00009 0.00028 0.00043 0.00064 -0.00009 -0.00063 0.00032 -0.00022 0.00004 -0.00023 -0.00055 -0.00081 0.00009 0.00010 0.00092 0.00092 -0.00003 0.00001 -0.00005 0.00004 -0.00005 -0.00004 -0.00004 0.00011 0.00009 -0.00000 -0.00001 0.00006 -0.00001 -0.00005 -0.00003 0.00046 0.00001 -0.00000 -0.00001 0.00018 0.00001 -0.00027 -0.00000 -0.00002 -0.00002 -0.00000 0.00013 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00004 -0.00001 0.00002 0.00006 -0.00002 0.00006 0.00005 -0.00006 0.00021 0.00003 -0.00007 -0.00008 0.00009 -0.00003 0.00017 0.00003 -0.00025 0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00026 0.00010 -0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00020 -0.00011 0.00002 -0.00006 -0.00009 -0.00011 -0.00016 0.00039 -0.00001 0.00004 -0.00008 0.00007 -0.00001 -0.00001 -0.00011 0.00014 0.00005 0.00014 0.00014 0.00016 0.00006 -0.00008 0.00005 -0.00009 0.00010 -0.00004 0.00002 -0.00003 -0.00005 0.00004 -0.00015 -0.00006 -0.00003 -0.00009 0.00004 -0.00002 0.00001 -0.00002 -0.00005 0.00024 0.00010 -0.00012 -0.00007 -0.00012 -0.00007 -0.00011 -0.00006 0.00003 0.00012 0.00009 0.00012 0.00009 -0.00024 -0.00005 -0.00022 -0.00003 0.00011 0.00011 0.00012 0.00012 -0.00006 0.00003 -0.00004 0.00003 -0.00037 -0.00002 -0.00008 0.00001 0.00012 -0.00001 -0.00000 -0.00025 0.00001 -0.00003 -0.00003 0.00058 0.00001 0.00000 -0.00007 0.00030 0.00003 -0.00034 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00002 0.00001 -0.00058 0.00007 0.00007 0.00026 0.00057 -0.00011 0.00033 0.00007 -0.00041 -0.00028 -0.00006 -0.00003 -0.00053 0.00007 0.00002 -0.00024 0.00005 0.00007 -0.00059 -0.00001 0.00014 -0.00000 0.00061 -0.00003 0.00006 -0.00025 0.00003 -0.00028 -0.00002 0.00004 -0.00019 -0.00010 -0.00025 -0.00028 0.00032 0.00054 0.00030 -0.00007 -0.00000 -0.00025 -0.00014 0.00011 0.00055 -0.00003 0.00096 0.00095 0.00099 0.00013 -0.00045 0.00015 -0.00043 0.00019 -0.00039 -0.00099 -0.00095 -0.00029 -0.00012 -0.00074 -0.00057 -0.00023 -0.00059 0.00016 -0.00021 0.00200 0.00201 -0.00191 -0.00197 0.00012 -0.00023 0.00000 0.00015 0.00002 0.00017 0.00036 0.00066 0.00003 -0.00054 0.00044 -0.00013 -0.00020 -0.00028 -0.00076 -0.00084 0.00020 0.00020 0.00103 0.00104 2.67662 2.58715 2.68511 2.84461 3.34637 1.93772 1.94203 2.85838 2.87274 1.81855 1.81639 3.65411 1.83826 1.86636 1.87221 3.26158 1.87892 1.81860 3.13477 3.25157 1.85636 3.34947 1.84311 1.82728 1.87320 1.81632 3.19295 1.83767 1.83930 1.81870 1.83521 1.94294 1.89975 1.90972 1.96505 1.89647 1.84700 2.40184 2.01178 2.02590 1.96632 2.67203 1.86206 1.83096 1.85635 2.83159 1.95492 1.99450 1.87432 2.18449 1.86512 1.82593 2.21680 1.86584 1.67546 1.82411 1.83200 1.79058 1.90553 2.14332 1.86514 1.96642 1.98303 1.82683 2.05923 1.95512 1.83814 3.12201 3.12726 3.01012 2.91017 2.97643 2.82597 3.02052 3.14489 3.20567 3.23879 3.04148 3.04325 3.09099 3.16338 3.06873 -1.03844 0.97228 1.09105 -1.26261 -1.03362 2.89591 3.13528 0.78163 2.89499 0.62674 -1.96803 -0.01389 1.93722 -2.39183 -1.81936 0.31183 0.55104 2.68224 -2.82235 -0.78997 -0.64711 1.23080 0.58523 -1.36231 1.35494 -0.52158 -2.98806 1.41860 2.28094 0.12724 -0.06937 -2.24304 -2.24187 1.86764 2.03604 -2.15032 -1.92714 0.16968 1.38762 -0.65479 -2.55410 1.68667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000026 0.001752 0.000562 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.557666e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 12 13 13 14 15 17 18 19 21 23 23 24 26 26 29 29 2 3 4 5 20 6 7 13 11 19 17 19 21 12 15 17 14 16 23 21 18 29 20 22 24 25 26 27 28 30 31 1.4164 1.369 1.4209 1.5053 1.771 1.0254 1.0277 1.5126 1.5201 0.9623 0.9612 1.9338 0.9728 0.9876 0.9907 1.7256 0.9943 0.9624 1.6589 1.7205 0.9823 1.7726 0.9753 0.967 0.9913 0.9612 1.6896 0.9725 0.9733 0.9624 0.9711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 19 7 7 12 11 6 6 14 9 9 12 8 8 10 10 10 15 14 14 24 24 24 27 18 18 30 1 1 1 1 1 1 2 5 5 5 10 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 20 6 7 7 21 12 15 15 17 14 16 16 12 18 18 10 20 20 15 22 22 24 25 25 27 28 28 30 31 31 111.3226 108.845 109.4188 112.5907 108.6609 105.8244 137.6484 115.2625 116.0714 112.6472 153.0637 106.6941 104.8876 106.3574 162.2616 112.0247 114.2795 107.3926 125.1928 106.8596 104.6171 127.0271 106.9021 95.9932 104.5476 104.9665 102.5849 109.1792 122.768 106.8663 112.664 113.6337 104.6679 118.0011 112.0213 105.3151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 13 11 17 2 23 5 5 13 11 17 2 6 7 14 15 18 20 24 6 7 14 15 18 20 13 11 23 21 29 19 26 13 11 23 21 29 19 8 8 2 1 6 9 1 8 8 2 1 6 9 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.8891 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1847 172.4813 166.7561 170.5187 161.8855 173.0457 180.193 183.6717 185.5837 174.2718 174.3592 177.0691 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 21 21 19 19 7 15 7 7 12 12 11 11 6 6 16 16 9 9 12 12 14 14 25 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 13 17 17 17 17 23 23 23 2 2 2 5 5 5 5 5 5 19 19 11 11 11 11 13 13 13 13 19 19 21 21 12 12 21 21 21 21 17 17 23 23 23 23 29 29 29 29 26 26 26 20 20 20 6 7 6 7 6 7 8 10 12 15 12 15 14 16 14 16 8 20 15 22 17 17 10 22 10 22 9 18 24 25 24 25 30 31 30 31 27 28 27 175.7704 -59.5522 55.6512 62.505 -72.3162 -59.2306 165.9482 179.6279 44.8067 165.9275 35.964 -112.7429 -0.7893 111.0368 -137.0095 -104.2288 17.9005 31.5634 153.6927 -161.8235 -45.377 -36.9675 70.633 33.5245 -78.0412 77.632 -29.8931 -171.2047 81.2703 130.6671 7.2526 -3.9761 -128.4859 -128.475 107.0153 116.6683 -123.1886 -110.3734 9.7698 79.4936 -37.5283 -146.3985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0331207201 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 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3.132156 3.851791 4.843806 1.538544 3.004644 3.452773 5.819820 5.983467 2.149438 6.243070 4.414531 4.140706 3.127158 2.994954 0.966960 0.000000 5.021159 4.609340 5.669831 6.093943 4.136548 3.395145 4.074915 4.996006 7.509238 5.699242 4.515348 5.240974 2.645146 1.658888 5.089646 3.115335 6.679543 6.943240 4.527160 4.362683 6.117714 6.349766 0.000000 4.774980 4.310757 5.636159 5.679013 3.904668 3.376091 3.629634 4.343045 6.927358 4.889689 3.810661 4.596691 3.066486 2.194294 4.313260 3.655594 6.150304 6.468358 3.812884 3.799385 5.319424 5.653942 0.991252 0.000000 5.908392 5.556955 6.542365 6.946666 4.911876 4.154878 4.780355 5.772343 7.882585 6.451814 5.067054 5.708711 3.292880 2.324155 5.712266 3.786658 7.089242 7.447835 5.326276 5.251521 6.845619 7.145317 0.961157 1.568205 0.000000 4.615847 4.126490 5.773930 5.128891 3.874047 3.783840 3.242085 3.537487 6.042615 3.577637 2.835448 3.698295 4.116693 3.489968 3.098371 4.786128 5.396946 5.787444 2.878443 3.192837 3.999211 4.541470 2.676116 1.689606 3.143885 0.000000 4.307602 3.592713 5.510336 4.760119 3.885008 3.916226 3.326075 2.572134 6.328264 2.877495 3.021638 3.973968 4.395206 3.851747 2.994667 4.937298 5.695941 5.972069 1.930576 2.367801 3.477462 4.004401 3.168598 2.250927 3.789403 0.972456 0.000000 4.266013 4.053165 5.475164 4.614996 3.384414 3.465250 2.581061 3.965269 5.069983 3.316665 1.917982 2.736910 4.063916 3.616098 2.305711 4.836405 4.432396 4.856932 3.148823 3.373786 3.508059 4.047192 3.170007 2.262888 3.633371 0.973320 1.540249 0.000000 3.644494 4.915938 4.030848 2.828696 3.487873 4.371981 3.455215 7.297097 3.230402 5.246399 3.876076 3.427633 5.771984 6.396223 3.917901 6.260241 2.743341 1.772645 6.423095 5.952816 4.484934 3.939236 7.445266 7.070022 8.098159 6.529303 6.515939 5.710784 0.000000 3.802986 5.178751 3.873874 3.246950 3.621583 4.373228 3.811500 7.844770 3.866039 5.985303 4.482028 4.057342 5.655667 6.388955 4.651922 6.069722 3.320460 2.381267 6.981924 6.416422 5.294236 4.700310 7.600277 7.344517 8.241643 7.010347 7.040047 6.227005 0.962417 0.000000 2.802285 4.030845 3.280937 1.871208 2.935298 3.891831 2.989141 6.470864 3.763490 4.528312 3.577731 3.374245 5.356078 5.962038 3.489013 5.775794 3.183585 2.318697 5.631943 5.110577 3.843776 3.183491 6.990921 6.601346 7.719959 6.048702 5.920177 5.308146 0.971148 1.537240 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:-.5247,-1.4213,.823;.5659,-1.1185,1.6746;-.7578,-2.7695,.773;-1.6617,-.6864,1.2544;-.2238,-.9326,-.5686;.586,-1.3701,-1.0205;-.2512,.0856,-.7055;2.3611,1.2659,3.0289;-3.2926,2.3693,-2.3124;-.0069,2.0002,2.1569;-.3588,1.5963,-.8355;-1.1306,1.7761,-1.4249;1.7985,-1.9995,-1.6697;2.5798,-1.3846,-1.6755;-.6177,1.9117,.0674;2.0835,-2.8229,-1.2611;-2.6605,1.6519,-2.2135;-3.1246,.9263,-1.7413;1.7678,1.2407,2.2716;1.4888,.3128,2.1607;-.8898,2.085,1.7574;-1.3459,1.2627,1.9827;3.7254,-.1913,-1.5509;3.3102,.6192,-1.1595;4.2563,.1001,-2.2973;2.4363,1.8814,-.4538;2.3413,1.7791,.5086;1.5242,1.9574,-.7849;-3.6698,-.4155,-.7192;-3.7849,-1.2784,-1.1297;-3.0735,-.5664,.0323; 0.4913686 0.3587803 0.3368489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 1.75D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 8.86476673e-01 2.00204843e-01 -6.58649789e-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 -0.000568644 0.002636522 0.000152326 -0.005408431 -0.002865845 -0.006249412 -0.000397028 0.003014175 0.007644362 0.007866712 -0.002291124 -0.004489119 0.001143158 0.002879025 -0.000734502 0.003167446 -0.003152549 -0.000025342 -0.001331250 -0.000759184 0.003287098 -0.002165998 -0.002795640 -0.000392717 0.001701808 0.003527677 -0.000718176 -0.002875911 -0.001683734 -0.000356528 -0.000545771 0.000533786 -0.003112285 -0.001075814 -0.000908746 -0.000818210 -0.000650773 0.001776878 0.000085069 -0.000411278 0.000110620 0.001151947 0.000886361 0.000083725 -0.001083713 -0.001859138 -0.000022789 0.002319453 -0.000359752 -0.001447146 -0.001846981 0.000663650 0.000539622 0.003075523 0.002683630 0.003145868 -0.004104173 -0.000803200 0.000345521 0.005442454 0.000425289 0.001654775 -0.002088875 0.001182979 -0.001357250 0.004377272 -0.000486723 -0.000289712 0.001446432 0.000102809 -0.000177003 -0.001636504 -0.002178788 0.002396303 -0.002057516 -0.001857762 0.000934211 -0.000668006 0.000622921 -0.004328988 0.000748311 0.004254518 0.000762994 0.000814839 0.002736058 0.002040434 -0.002320281 -0.004887198 0.000014874 0.000715043 0.000426121 -0.004317298 0.001442213 0.007866712 0.002511147 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99019763219 -1012.99019880308 -0.000001170895 -1012.99019879482 0.000000008265 -1012.99019882375 -0.000000028936 -1012.99019882429 -0.000000000538 -1012.99019882424 0.000000000053 -1012.99019882429 -0.000000000050 -1012.99019882 7 1.009878732070e+03 -4.560932034450e+03 1.458536602602e+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) PT54082.300S Fri Sep 30 01:02:35 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 0.842027 -0.351963 -0.312906 -0.386665 -1.020320 0.613988 0.574204 0.311006 0.277229 0.333717 -0.940340 0.475321 -0.707361 0.457090 0.437155 0.274247 -0.668662 0.393858 -0.662471 0.290726 -0.568073 0.271669 -0.717847 0.434244 0.280249 -0.605049 0.325237 0.318089 -0.502263 0.276702 0.257161 -0.00000 -24.66767 -24.66156 -24.64665 -19.17580 -19.16566 -19.14853 -19.14611 -19.14203 -19.13879 -19.13696 -19.13435 -19.12643 -6.87966 -1.21756 -1.17714 -1.16901 -1.07714 -1.05551 -1.04195 -1.03873 -1.03578 -1.02650 -1.02367 -1.01601 -1.00899 -0.60763 -0.60348 -0.58285 -0.56594 -0.56305 -0.56125 -0.55139 -0.54915 -0.54741 -0.53854 -0.53608 -0.52052 -0.50815 -0.45606 -0.45262 -0.44503 -0.44018 -0.43009 -0.42647 -0.42192 -0.41261 -0.40921 -0.40179 -0.39551 -0.38916 -0.38403 -0.38129 -0.37272 -0.35817 -0.35047 -0.34489 -0.33970 -0.33428 -0.33359 -0.33175 -0.32383 -0.01958 0.00004 0.00724 0.02632 0.03970 0.04272 0.05704 0.06612 0.08476 0.08664 0.09776 0.10419 0.10565 0.11799 0.12386 0.13165 0.13497 0.14040 0.14206 0.14695 0.14878 0.15659 0.16377 0.16929 0.17354 0.17825 0.18376 0.18740 0.19729 0.20628 0.20760 0.21342 0.21752 0.22169 0.22428 0.23091 0.23693 0.24032 0.24305 0.24748 0.24972 0.25106 0.25761 0.26548 0.26968 0.27199 0.27829 0.28121 0.28634 0.29011 0.29863 0.30334 0.31096 0.31452 0.32185 0.32523 0.33272 0.33910 0.34426 0.35377 0.36572 0.37413 0.37885 0.39515 0.41055 0.41789 0.42737 0.44171 0.46049 0.47777 0.48281 0.48461 0.48924 0.49746 0.49962 0.50915 0.52925 0.53855 0.55065 0.55573 0.55819 0.56794 0.57784 0.58242 0.58688 0.59810 0.60878 0.61293 0.63401 0.63774 0.65607 0.66517 0.67416 0.68737 0.69414 0.77809 0.91994 0.93740 0.94800 0.95013 0.95437 0.95724 0.97103 0.97742 0.98166 0.98636 1.00129 1.01147 1.02301 1.02702 1.03008 1.03990 1.04654 1.05402 1.06485 1.06908 1.07276 1.08863 1.09289 1.09620 1.10846 1.11830 1.14514 1.16700 1.20158 1.23380 1.24126 1.25386 1.26616 1.27785 1.28044 1.28490 1.30018 1.30715 1.30839 1.32486 1.33046 1.34324 1.34687 1.35588 1.35614 1.36735 1.37482 1.38167 1.39379 1.40108 1.40399 1.41848 1.42305 1.43077 1.43877 1.45538 1.45911 1.46568 1.47510 1.49379 1.50557 1.51257 1.52501 1.53099 1.54805 1.57176 1.58424 1.59395 1.60358 1.61276 1.62164 1.64710 1.65319 1.67660 1.69381 1.71551 1.72360 1.75113 1.75591 1.76042 1.77425 1.78723 1.83189 1.87164 1.90561 1.95660 2.00116 2.00557 2.01402 2.01917 2.02194 2.03792 2.07631 2.09297 2.09923 2.19717 2.22542 2.23467 2.25464 2.26100 2.27649 2.28883 2.30140 2.31742 2.32956 2.35736 2.37126 2.38570 2.41237 2.45508 2.47801 2.48019 2.48961 2.51240 2.53783 2.60886 2.65248 2.66840 2.67880 2.68085 2.70235 2.72182 2.74210 2.78002 2.79922 2.83390 2.87017 2.92982 3.05355 3.08598 3.09235 3.09562 3.10486 3.10994 3.11272 3.13125 3.13547 3.14489 3.15040 3.16328 3.17002 3.17641 3.19284 3.22670 3.23940 3.25670 3.27833 3.29117 3.29564 3.29760 3.30875 3.31248 3.33138 3.37295 3.45982 3.63161 3.66844 3.67812 3.69101 3.69789 3.71542 3.72141 3.74622 3.77343 3.79480 3.80161 3.80556 3.81994 3.82312 3.83854 3.87183 3.87861 3.88142 3.88577 3.89226 3.89481 3.90246 3.92721 3.93677 3.95434 3.96488 3.97927 4.07286 4.23869 4.25586 4.38472 4.65022 4.65356 4.96209 4.96602 4.97718 4.97991 4.99218 5.01126 5.02537 5.05240 5.12647 5.32808 5.36157 5.37597 5.38558 5.39526 5.40885 5.42899 5.47506 5.54122 5.62394 5.63575 5.63833 5.65234 5.65616 5.66841 5.67832 5.70445 5.80512 6.33536 6.33703 6.35558 6.39914 6.42767 6.44659 6.51457 6.63574 6.66918 14.54894 49.85868 49.86962 49.87170 49.88872 49.89103 49.91436 49.92141 49.93647 49.97077 66.83005 66.84411 66.84951 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 0.887910 -0.375052 -0.306863 -0.415640 -0.900055 0.583035 0.553257 0.312390 0.281283 0.325570 -0.927724 0.478662 -0.700231 0.442849 0.417503 0.274340 -0.671704 0.390423 -0.664804 0.299698 -0.576634 0.276191 -0.713095 0.423085 0.282975 -0.638589 0.344575 0.329762 -0.571786 0.265141 0.293527 -0.00000 5.60251751e-01 2.32558704e-01 -1.11120902e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4240 0.5911 -0.2824 1.5675 -70.3221 -85.6917 -74.7441 -3.8969 7.2403 3.3715 6.5972 -8.7724 2.1752 -3.8969 7.2403 3.3715 3.7480 -15.5973 38.2808 -8.5795 -4.6570 -29.9764 37.5723 16.2157 -23.6789 15.0758 -2030.3814 -1256.8907 -1005.3923 -9.2277 15.8834 -112.2789 -14.1331 30.0471 5.2619 -469.6753 -344.3167 -389.3716 -5.4820 78.8857 38.9412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9901988 2.388E-9 1.795E-5 5.5067021,2.2607622,-7.7674642,4.2478467,1.22493,3.290856 C01 [X(B1F3H18O9)] -0.4410028 0.0750023 -0.4245051 0.000022843 -0.000061143 -0.000029676 0.000009459 0.000027095 0.000015037 -0.000001570 0.000002724 0.000006407 -0.000035135 0.000009721 0.000007894 -0.000027081 0.000019563 -0.000032028 0.000016594 -0.000007437 0.000000502 -0.000007756 0.000012239 0.000032498 0.000002044 0.000004782 -0.000000263 -0.000013205 0.000004450 -0.000005697 -0.000006342 0.000035844 0.000002839 0.000045571 -0.000016136 0.000030491 -0.000036521 -0.000019947 -0.000024257 -0.000003941 -0.000002514 0.000010009 0.000000878 0.000002025 -0.000012399 -0.000006138 0.000025353 -0.000033701 -0.000003635 0.000005555 -0.000003810 0.000047413 0.000015631 0.000020626 -0.000012855 -0.000013425 0.000016664 -0.000012650 -0.000021395 -0.000000511 0.000017632 0.000001277 -0.000005164 0.000017855 -0.000015664 0.000031695 0.000003325 -0.000017421 -0.000014683 0.000014576 -0.000003269 0.000008475 -0.000007830 0.000014664 -0.000004122 -0.000000580 -0.000009466 -0.000003984 -0.000002602 -0.000023620 -0.000012743 0.000001891 0.000009541 -0.000003918 -0.000024211 0.000005004 0.000009306 -0.000000462 0.000019786 -0.000001422 0.000002100 -0.000005396 0.000000275 0.000000333 0.000001581 -0.000004341 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:-.0613,-.612,1.5598;-.9866,-1.5138,.9794;-.317,-.4249,2.8917;1.2558,-1.0873,1.3184;-.1525,.7178,.8604;-1.0585,1.1918,.9379;.2334,.7549,-.0914;-1.8451,-3.1357,-1.7362;3.9049,2.1996,-1.3081;.6411,-2.286,-1.6742;.8676,.7388,-1.4728;1.661,1.3252,-1.4275;-2.4063,1.8716,1.0329;-2.9209,1.7993,.1852;1.2091,-.1844,-1.5853;-2.9683,1.5392,1.7399;3.0595,2.157,-.8527;3.2322,1.7688,.033;-1.2887,-2.3663,-1.5797;-1.3528,-2.1587,-.6289;1.5025,-1.8766,-1.4826;1.6369,-2.0099,-.5343;-3.5746,1.5325,-1.3159;-2.9058,1.0731,-1.8854;-3.9591,2.2344,-1.8481;-1.653,.2673,-2.6827;-1.6127,-.678,-2.4582;-.7682,.6101,-2.4658;3.2566,.8957,1.5755;3.066,1.3912,2.3782;2.6355,.1492,1.5812; Gaussian 16 GINC-CIBELES2-217 LAMSABHI Optimization 9Agua-BF3 CONF258 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:-.0613,-.612,1.5598;-.9866,-1.5138,.9794;-.317,-.4249,2.8917;1.2558,-1.0873,1.3184;-.1525,.7178,.8604;-1.0585,1.1918,.9379;.2334,.7549,-.0914;-1.8451,-3.1357,-1.7362;3.9049,2.1996,-1.3081;.6411,-2.286,-1.6742;.8676,.7388,-1.4728;1.661,1.3252,-1.4275;-2.4063,1.8716,1.0329;-2.9209,1.7993,.1852;1.2091,-.1844,-1.5853;-2.9683,1.5392,1.7399;3.0595,2.157,-.8527;3.2322,1.7688,.033;-1.2887,-2.3663,-1.5797;-1.3528,-2.1587,-.6289;1.5025,-1.8766,-1.4826;1.6369,-2.0099,-.5343;-3.5746,1.5325,-1.3159;-2.9058,1.0731,-1.8854;-3.9591,2.2344,-1.8481;-1.653,.2673,-2.6827;-1.6127,-.678,-2.4582;-.7682,.6101,-2.4658;3.2566,.8957,1.5755;3.066,1.3912,2.3782;2.6355,.1492,1.5812; Optimization 9Agua-BF3 CONF258 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/CONF258/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 12 13 13 14 15 17 18 19 21 23 23 24 26 26 29 29 2 3 4 5 20 6 7 13 11 19 17 19 21 12 15 17 14 16 23 21 18 29 20 22 24 25 26 27 28 30 31 1.4164 1.369 1.4209 1.5053 1.771 1.0254 1.0277 1.5126 1.5201 0.9623 0.9612 1.9338 0.9728 0.9876 0.9907 1.7256 0.9943 0.9624 1.6589 1.7205 0.9823 1.7726 0.9753 0.967 0.9913 0.9612 1.6896 0.9725 0.9733 0.9624 0.9711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 19 7 7 12 11 6 6 14 9 9 12 8 8 10 10 10 15 14 14 24 24 24 27 18 18 30 1 1 1 1 1 1 2 5 5 5 10 11 11 11 12 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 20 6 7 7 21 12 15 15 17 14 16 16 12 18 18 10 20 20 15 22 22 24 25 25 27 28 28 30 31 31 111.3226 108.845 109.4188 112.5907 108.6609 105.8244 137.6484 115.2625 116.0714 112.6472 153.0637 106.6941 104.8876 106.3574 162.2616 112.0247 114.2795 107.3926 125.1928 106.8596 104.6171 127.0271 106.9021 95.9932 104.5476 104.9665 102.5849 109.1792 122.768 106.8663 112.664 113.6337 104.6679 118.0011 112.0213 105.3151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 13 11 17 2 23 5 5 13 11 17 2 23 6 7 14 15 18 20 24 6 7 14 15 18 20 24 13 11 23 21 29 19 26 13 11 23 21 29 19 26 8 8 2 1 6 9 1 8 8 2 1 6 9 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.8891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1847 172.4813 166.7561 170.5187 161.8855 173.0457 180.193 183.6717 185.5837 174.2718 174.3592 177.0691 181.2503 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 21 21 19 19 7 15 7 7 12 12 11 11 6 6 16 16 9 9 12 12 14 14 25 25 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 11 11 12 12 13 13 13 13 17 17 17 17 23 23 23 23 2 2 2 5 5 5 5 5 5 19 19 11 11 11 11 13 13 13 13 19 19 21 21 12 12 21 21 21 21 17 17 23 23 23 23 29 29 29 29 26 26 26 26 20 20 20 6 7 6 7 6 7 8 10 12 15 12 15 14 16 14 16 8 20 15 22 17 17 10 22 10 22 9 18 24 25 24 25 30 31 30 31 27 28 27 28 175.7704 -59.5522 55.6512 62.505 -72.3162 -59.2306 165.9482 179.6279 44.8067 165.9275 35.964 -112.7429 -0.7893 111.0368 -137.0095 -104.2288 17.9005 31.5634 153.6927 -161.8235 -45.377 -36.9675 70.633 33.5245 -78.0412 77.632 -29.8931 -171.2047 81.2703 130.6671 7.2526 -3.9761 -128.4859 -128.475 107.0153 116.6683 -123.1886 -110.3734 9.7698 79.4936 -37.5283 -146.3985 96.5796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00043 0.00072 0.00087 0.00096 0.00142 0.00192 0.00237 0.00313 0.00366 0.00493 0.00508 0.00647 0.00709 0.00807 0.00868 0.00905 0.01036 0.01127 0.01261 0.01352 0.01422 0.01520 0.01562 0.01676 0.01708 0.01820 0.01901 0.01963 0.02093 0.02180 0.02307 0.02408 0.02564 0.02601 0.02647 0.02702 0.02854 0.03076 0.03363 0.03486 0.03626 0.04353 0.05006 0.05800 0.06006 0.06324 0.06698 0.07171 0.07419 0.07961 0.08223 0.08411 0.08972 0.09145 0.10072 0.10347 0.11918 0.13340 0.17438 0.18221 0.20089 0.24702 0.28640 0.29251 0.31628 0.35249 0.37580 0.40680 0.43011 0.43602 0.44292 0.46472 0.47144 0.48039 0.48541 0.48919 0.49178 0.49756 0.51943 0.53901 0.53940 0.53973 0.54320 0.54333 1.01362 1.20797 3.01172 Angle between quadratic step and forces= 81.91 degrees. 1 2 3 0.00199849 0.00000433 0.00000000 0.00000277 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.67668 2.58713 2.68515 2.84458 3.34675 1.93774 1.94211 2.85836 2.87262 1.81856 1.81639 3.65436 1.83825 1.86639 1.87225 3.26100 1.87891 1.81860 3.13484 3.25126 1.85633 3.34981 1.84310 1.82729 1.87319 1.81632 3.19289 1.83768 1.83931 1.81870 1.83520 1.94295 1.89970 1.90972 1.96508 1.89649 1.84698 2.40242 2.01171 2.02583 1.96607 2.67147 1.86216 1.83063 1.85629 2.83200 1.95520 1.99455 1.87435 2.18503 1.86505 1.82591 2.21704 1.86579 1.67540 1.82470 1.83201 1.79044 1.90554 2.14271 1.86517 1.96636 1.98328 1.82680 2.05951 1.95514 1.83810 3.12220 3.12736 3.01037 2.91044 2.97611 2.82543 3.02022 3.14496 3.20568 3.23905 3.04162 3.04314 3.09044 3.16342 3.06777 -1.03938 0.97130 1.09092 -1.26216 -1.03377 2.89634 3.13510 0.78202 2.89598 0.62769 -1.96774 -0.01378 1.93796 -2.39127 -1.81914 0.31242 0.55088 2.68244 -2.82435 -0.79198 -0.64520 1.23278 0.58511 -1.36208 1.35493 -0.52173 -2.98809 1.41843 2.28057 0.12658 -0.06940 -2.24250 -2.24231 1.86777 2.03625 -2.15005 -1.92638 0.17052 1.38742 -0.65499 -2.55514 1.68563 -0.00003 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00002 0.00001 0.00001 0.00000 0.00002 0.00012 -0.00002 -0.00006 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00006 -0.00002 -0.00004 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00008 0.00002 0.00007 -0.00001 0.00002 -0.00000 0.00003 -0.00008 0.00003 -0.00012 -0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00003 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00004 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00006 -0.00024 0.00022 -0.00068 -0.00010 -0.00031 0.00016 0.00083 -0.00002 -0.00003 -0.00118 0.00003 -0.00020 -0.00012 0.00215 -0.00001 -0.00001 -0.00008 0.00099 0.00001 -0.00047 0.00002 -0.00006 -0.00006 -0.00001 0.00026 -0.00002 -0.00006 -0.00001 -0.00001 0.00000 0.00019 -0.00004 0.00000 -0.00014 -0.00002 -0.00087 0.00050 0.00013 0.00015 0.00190 0.00002 0.00078 0.00001 -0.00128 -0.00042 0.00036 -0.00005 -0.00002 0.00011 -0.00015 0.00011 0.00006 0.00032 -0.00104 -0.00012 0.00089 0.00062 0.00074 0.00000 0.00054 -0.00091 0.00008 0.00061 -0.00002 0.00003 0.00010 -0.00024 -0.00031 -0.00070 0.00050 0.00077 -0.00013 0.00066 -0.00013 -0.00040 -0.00031 0.00013 0.00138 0.00040 0.00312 0.00326 0.00332 0.00019 -0.00078 0.00030 -0.00067 0.00038 -0.00059 -0.00254 -0.00329 -0.00107 -0.00069 -0.00209 -0.00171 0.00187 0.00184 0.00280 0.00277 0.00281 0.00323 -0.00268 -0.00212 0.00082 -0.00008 -0.00062 -0.00040 -0.00030 -0.00009 0.00025 0.00025 -0.00203 -0.00349 -0.00207 -0.00353 -0.00200 -0.00139 -0.00196 -0.00135 0.00108 0.00125 0.00247 0.00265 -0.00017 0.00006 -0.00024 0.00022 -0.00068 -0.00010 -0.00031 0.00016 0.00083 -0.00002 -0.00003 -0.00118 0.00003 -0.00020 -0.00012 0.00215 -0.00001 -0.00001 -0.00008 0.00099 0.00001 -0.00047 0.00002 -0.00006 -0.00006 -0.00001 0.00026 -0.00002 -0.00006 -0.00001 -0.00001 0.00000 0.00019 -0.00004 0.00000 -0.00014 -0.00002 -0.00087 0.00051 0.00013 0.00015 0.00190 0.00002 0.00078 0.00001 -0.00128 -0.00042 0.00036 -0.00005 -0.00002 0.00011 -0.00015 0.00011 0.00006 0.00032 -0.00104 -0.00012 0.00089 0.00062 0.00074 -0.00000 0.00054 -0.00091 0.00008 0.00061 -0.00002 0.00003 0.00010 -0.00024 -0.00031 -0.00070 0.00050 0.00077 -0.00013 0.00066 -0.00013 -0.00040 -0.00031 0.00013 0.00138 0.00040 0.00312 0.00326 0.00332 0.00019 -0.00078 0.00030 -0.00067 0.00038 -0.00059 -0.00254 -0.00329 -0.00108 -0.00069 -0.00209 -0.00171 0.00187 0.00184 0.00280 0.00277 0.00281 0.00323 -0.00268 -0.00212 0.00082 -0.00008 -0.00062 -0.00040 -0.00030 -0.00009 0.00025 0.00025 -0.00203 -0.00349 -0.00207 -0.00353 -0.00200 -0.00139 -0.00196 -0.00135 0.00108 0.00125 0.00247 0.00265 2.67651 2.58719 2.68491 2.84480 3.34607 1.93764 1.94180 2.85853 2.87345 1.81854 1.81637 3.65319 1.83828 1.86619 1.87212 3.26316 1.87890 1.81859 3.13477 3.25225 1.85634 3.34934 1.84312 1.82723 1.87314 1.81631 3.19315 1.83766 1.83925 1.81869 1.83520 1.94295 1.89990 1.90967 1.96508 1.89635 1.84696 2.40155 2.01222 2.02596 1.96621 2.67337 1.86219 1.83141 1.85630 2.83072 1.95478 1.99491 1.87430 2.18501 1.86516 1.82577 2.21715 1.86586 1.67572 1.82366 1.83189 1.79134 1.90615 2.14344 1.86517 1.96690 1.98237 1.82688 2.06012 1.95512 1.83812 3.12231 3.12712 3.01005 2.90974 2.97662 2.82620 3.02009 3.14562 3.20554 3.23865 3.04131 3.04328 3.09182 3.16382 3.07089 -1.03612 0.97461 1.09111 -1.26294 -1.03347 2.89567 3.13548 0.78144 2.89344 0.62440 -1.96881 -0.01447 1.93586 -2.39298 -1.81727 0.31426 0.55369 2.68522 -2.82155 -0.78875 -0.64789 1.23065 0.58593 -1.36215 1.35432 -0.52214 -2.98838 1.41835 2.28082 0.12683 -0.07142 -2.24599 -2.24438 1.86424 2.03424 -2.15144 -1.92834 0.16916 1.38850 -0.65374 -2.55266 1.68828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000026 0.010765 0.001999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.902668e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1079.5590978582 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) -0.0325969046 0.000000 1.416439 0.000000 1.369049 2.300182 0.000000 1.420920 2.307708 2.321179 0.000000 1.505287 2.385360 2.336444 2.334826 0.000000 2.152860 2.706878 2.642079 3.270302 1.025407 0.000000 2.163768 2.789651 3.254813 2.535090 1.027720 1.708578 0.000000 4.518270 3.277525 5.576815 4.810689 4.945389 5.147563 4.707715 0.000000 5.644557 6.553557 6.507784 4.971884 4.833290 5.540336 4.128871 7.855659 0.000000 3.708675 3.207376 5.022828 3.281844 4.009559 4.669760 3.452323 2.628123 5.559394 0.000000 3.447370 3.811271 4.669730 3.357983 2.546547 3.118761 1.520125 4.737118 3.374315 3.039935 0.000000 3.955229 4.567687 5.062777 3.677595 2.982056 3.606804 2.036859 5.682298 2.411152 3.760594 0.987649 0.000000 3.456202 3.671476 3.618621 4.716784 2.537871 1.512582 3.078796 5.749503 6.739361 5.822439 4.275558 4.784929 0.000000 3.985159 3.917790 4.364901 5.202104 3.047911 2.098679 3.334200 5.404081 6.998723 5.730192 4.269298 4.880595 0.994277 0.000000 3.418893 3.628562 4.736116 3.041242 2.941019 3.660977 2.016495 4.249844 3.609383 2.178794 0.990750 1.583727 4.914636 4.911948 0.000000 3.620866 3.718356 3.494784 4.991906 3.062146 2.100270 3.770825 5.932935 7.547622 6.270194 5.067140 5.613264 0.962362 1.576949 5.610549 0.000000 4.819459 5.762159 5.664621 4.300254 3.914462 4.592997 3.245359 7.269680 0.961194 5.124777 2.683268 1.725649 5.788940 6.080351 3.072905 6.590678 0.000000 4.341304 5.428616 5.057867 3.703452 3.639450 4.422874 3.168040 7.277594 1.560946 5.105828 2.986535 2.190526 5.727416 6.155101 3.244515 6.435233 0.982328 0.000000 3.800055 2.714204 4.970533 4.063213 4.093470 4.364788 3.778050 0.962338 6.920604 1.933806 3.781913 4.727751 5.102407 4.809489 3.316590 5.393799 6.316278 6.335488 0.000000 2.974991 1.771023 4.058710 3.427116 3.454401 3.710435 3.360671 1.556640 6.862945 2.254934 3.746765 4.675388 4.484961 4.334451 3.372873 4.679202 6.176077 6.073386 0.975327 0.000000 3.647008 3.519733 4.955016 2.920519 3.867719 4.672498 3.235863 3.585507 4.734709 0.972762 2.691351 3.206229 5.971207 5.988342 1.720494 6.483767 4.369295 4.310191 2.835485 2.993530 0.000000 3.037024 3.069278 4.250625 2.104563 3.547903 4.436615 3.132156 3.851791 4.843806 1.538544 3.004644 3.452773 5.819820 5.983467 2.149438 6.243070 4.414531 4.140706 3.127158 2.994954 0.966960 0.000000 5.021159 4.609340 5.669831 6.093943 4.136548 3.395145 4.074915 4.996006 7.509238 5.699242 4.515348 5.240974 2.645146 1.658888 5.089646 3.115335 6.679543 6.943240 4.527160 4.362683 6.117714 6.349766 0.000000 4.774980 4.310757 5.636159 5.679013 3.904668 3.376091 3.629634 4.343045 6.927358 4.889689 3.810661 4.596691 3.066486 2.194294 4.313260 3.655594 6.150304 6.468358 3.812884 3.799385 5.319424 5.653942 0.991252 0.000000 5.908392 5.556955 6.542365 6.946666 4.911876 4.154878 4.780355 5.772343 7.882585 6.451814 5.067054 5.708711 3.292880 2.324155 5.712266 3.786658 7.089242 7.447835 5.326276 5.251521 6.845619 7.145317 0.961157 1.568205 0.000000 4.615847 4.126490 5.773930 5.128891 3.874047 3.783840 3.242085 3.537487 6.042615 3.577637 2.835448 3.698295 4.116693 3.489968 3.098371 4.786128 5.396946 5.787444 2.878443 3.192837 3.999211 4.541470 2.676116 1.689606 3.143885 0.000000 4.307602 3.592713 5.510336 4.760119 3.885008 3.916226 3.326075 2.572134 6.328264 2.877495 3.021638 3.973968 4.395206 3.851747 2.994667 4.937298 5.695941 5.972069 1.930576 2.367801 3.477462 4.004401 3.168598 2.250927 3.789403 0.972456 0.000000 4.266013 4.053165 5.475164 4.614996 3.384414 3.465250 2.581061 3.965269 5.069983 3.316665 1.917982 2.736910 4.063916 3.616098 2.305711 4.836405 4.432396 4.856932 3.148823 3.373786 3.508059 4.047192 3.170007 2.262888 3.633371 0.973320 1.540249 0.000000 3.644494 4.915938 4.030848 2.828696 3.487873 4.371981 3.455215 7.297097 3.230402 5.246399 3.876076 3.427633 5.771984 6.396223 3.917901 6.260241 2.743341 1.772645 6.423095 5.952816 4.484934 3.939236 7.445266 7.070022 8.098159 6.529303 6.515939 5.710784 0.000000 3.802986 5.178751 3.873874 3.246950 3.621583 4.373228 3.811500 7.844770 3.866039 5.985303 4.482028 4.057342 5.655667 6.388955 4.651922 6.069722 3.320460 2.381267 6.981924 6.416422 5.294236 4.700310 7.600277 7.344517 8.241643 7.010347 7.040047 6.227005 0.962417 0.000000 2.802285 4.030845 3.280937 1.871208 2.935298 3.891831 2.989141 6.470864 3.763490 4.528312 3.577731 3.374245 5.356078 5.962038 3.489013 5.775794 3.183585 2.318697 5.631943 5.110577 3.843776 3.183491 6.990921 6.601346 7.719959 6.048702 5.920177 5.308146 0.971148 1.537240 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:-.5247,-1.4213,.823;.5659,-1.1185,1.6746;-.7578,-2.7695,.773;-1.6617,-.6864,1.2544;-.2238,-.9326,-.5686;.586,-1.3701,-1.0205;-.2512,.0856,-.7055;2.3611,1.2659,3.0289;-3.2926,2.3693,-2.3124;-.0069,2.0002,2.1569;-.3588,1.5963,-.8355;-1.1306,1.7761,-1.4249;1.7985,-1.9995,-1.6697;2.5798,-1.3846,-1.6755;-.6177,1.9117,.0674;2.0835,-2.8229,-1.2611;-2.6605,1.6519,-2.2135;-3.1246,.9263,-1.7413;1.7678,1.2407,2.2716;1.4888,.3128,2.1607;-.8898,2.085,1.7574;-1.3459,1.2627,1.9827;3.7254,-.1913,-1.5509;3.3102,.6192,-1.1595;4.2563,.1001,-2.2973;2.4363,1.8814,-.4538;2.3413,1.7791,.5086;1.5242,1.9574,-.7849;-3.6698,-.4155,-.7192;-3.7849,-1.2784,-1.1297;-3.0735,-.5664,.0323; 0.4913686 0.3587803 0.3368489 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= 1.75D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99019882431 -1012.99019882 1 1.009878736762e+03 -4.560932035326e+03 1.458536598786e+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= 840000000 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 80.39% of shell-pairs survive, threshold= 0.20 IRatSp=80. 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= 4.35D+01 9.36D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.74D+00 1.85D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 5.47D-02 2.66D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 2.02D-04 1.26D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 3.50D-07 4.17D-05. 71 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.16D-10 1.12D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.13D-13 4.75D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.75D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 545 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.045 -0.281 93.125 0.312 0.842 88.651 110.381 -0.363 111.575 1.014 -0.026 105.792 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9784.300S Fri Sep 30 01:24:09 2022 -24.66767 -24.66156 -24.64665 -19.17580 -19.16566 -19.14853 -19.14611 -19.14203 -19.13879 -19.13696 -19.13435 -19.12643 -6.87966 -1.21756 -1.17714 -1.16901 -1.07714 -1.05551 -1.04195 -1.03873 -1.03578 -1.02650 -1.02367 -1.01601 -1.00899 -0.60763 -0.60348 -0.58285 -0.56594 -0.56305 -0.56125 -0.55139 -0.54915 -0.54741 -0.53854 -0.53608 -0.52052 -0.50815 -0.45606 -0.45262 -0.44503 -0.44018 -0.43009 -0.42647 -0.42192 -0.41261 -0.40921 -0.40179 -0.39551 -0.38916 -0.38403 -0.38129 -0.37272 -0.35817 -0.35047 -0.34489 -0.33970 -0.33428 -0.33359 -0.33175 -0.32383 -0.01958 0.00004 0.00724 0.02632 0.03970 0.04272 0.05704 0.06612 0.08476 0.08664 0.09776 0.10419 0.10565 0.11799 0.12386 0.13165 0.13497 0.14040 0.14206 0.14695 0.14878 0.15659 0.16377 0.16929 0.17354 0.17825 0.18376 0.18740 0.19729 0.20628 0.20760 0.21342 0.21752 0.22169 0.22428 0.23091 0.23693 0.24032 0.24305 0.24748 0.24972 0.25106 0.25761 0.26548 0.26968 0.27199 0.27829 0.28121 0.28634 0.29011 0.29863 0.30334 0.31096 0.31452 0.32185 0.32523 0.33272 0.33910 0.34426 0.35377 0.36572 0.37413 0.37885 0.39515 0.41055 0.41789 0.42737 0.44171 0.46049 0.47777 0.48281 0.48461 0.48924 0.49746 0.49962 0.50915 0.52925 0.53855 0.55065 0.55573 0.55819 0.56794 0.57784 0.58242 0.58688 0.59810 0.60878 0.61293 0.63401 0.63774 0.65607 0.66517 0.67416 0.68737 0.69414 0.77809 0.91994 0.93740 0.94800 0.95013 0.95437 0.95724 0.97103 0.97742 0.98166 0.98636 1.00129 1.01147 1.02301 1.02702 1.03008 1.03990 1.04654 1.05402 1.06485 1.06908 1.07276 1.08863 1.09289 1.09620 1.10846 1.11830 1.14514 1.16700 1.20158 1.23380 1.24126 1.25386 1.26616 1.27785 1.28044 1.28490 1.30018 1.30715 1.30839 1.32486 1.33046 1.34324 1.34687 1.35588 1.35614 1.36735 1.37482 1.38167 1.39379 1.40108 1.40399 1.41848 1.42305 1.43077 1.43877 1.45538 1.45911 1.46568 1.47510 1.49379 1.50557 1.51257 1.52501 1.53099 1.54805 1.57176 1.58424 1.59395 1.60358 1.61276 1.62164 1.64710 1.65319 1.67660 1.69381 1.71551 1.72360 1.75113 1.75591 1.76042 1.77425 1.78723 1.83189 1.87164 1.90561 1.95660 2.00116 2.00557 2.01402 2.01917 2.02194 2.03792 2.07631 2.09297 2.09923 2.19717 2.22542 2.23467 2.25464 2.26100 2.27649 2.28883 2.30140 2.31742 2.32956 2.35736 2.37126 2.38570 2.41237 2.45508 2.47801 2.48019 2.48961 2.51240 2.53783 2.60886 2.65248 2.66840 2.67880 2.68085 2.70235 2.72182 2.74210 2.78002 2.79922 2.83390 2.87017 2.92982 3.05355 3.08598 3.09235 3.09562 3.10486 3.10994 3.11272 3.13125 3.13547 3.14489 3.15040 3.16328 3.17002 3.17641 3.19284 3.22670 3.23940 3.25670 3.27833 3.29117 3.29564 3.29760 3.30875 3.31248 3.33138 3.37295 3.45982 3.63161 3.66844 3.67812 3.69101 3.69789 3.71542 3.72141 3.74622 3.77343 3.79480 3.80161 3.80556 3.81994 3.82312 3.83854 3.87183 3.87861 3.88142 3.88577 3.89226 3.89481 3.90246 3.92721 3.93677 3.95434 3.96488 3.97927 4.07286 4.23869 4.25586 4.38472 4.65022 4.65356 4.96209 4.96602 4.97718 4.97991 4.99218 5.01126 5.02537 5.05240 5.12647 5.32808 5.36157 5.37597 5.38558 5.39526 5.40885 5.42899 5.47506 5.54122 5.62394 5.63575 5.63833 5.65234 5.65616 5.66841 5.67832 5.70445 5.80512 6.33536 6.33703 6.35558 6.39914 6.42767 6.44659 6.51457 6.63574 6.66918 14.54894 49.85868 49.86962 49.87170 49.88872 49.89103 49.91436 49.92141 49.93647 49.97077 66.83005 66.84411 66.84951 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 0.887910 -0.375052 -0.306863 -0.415640 -0.900055 0.583035 0.553257 0.312390 0.281283 0.325570 -0.927724 0.478662 -0.700231 0.442849 0.417503 0.274340 -0.671704 0.390423 -0.664804 0.299698 -0.576634 0.276191 -0.713095 0.423085 0.282975 -0.638589 0.344575 0.329763 -0.571786 0.265141 0.293527 -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 0.887910 -0.375052 -0.306863 -0.415640 0.236236 -0.031560 0.016958 0.000002 -0.052716 0.025127 -0.007034 0.035748 -0.013117 0.00000 5.60251760e-01 2.32558688e-01 -1.11120894e-01 9.80454479e+01 -2.81279625e-01 9.31251970e+01 3.11852585e-01 8.41679812e-01 8.86514953e+01 -4.9999 -2.7932 -0.7851 -0.0004 0.0008 0.0009 28.7315 34.1285 37.6951 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 28.7283 34.1279 37.6831 41.5976 57.0559 58.5712 67.0036 72.5224 81.0121 91.3308 99.9984 113.9596 148.0464 159.3294 166.4383 193.0021 202.5527 207.5450 224.5859 235.5993 248.8769 257.5983 267.4470 286.1264 293.3737 303.6312 317.0509 329.5278 347.2539 352.5670 357.6004 366.7122 405.5283 427.0417 455.6076 474.3762 494.2709 499.1607 508.5855 517.3514 554.6074 576.6899 591.3825 605.2301 640.1059 680.0389 742.4929 760.6620 789.0257 818.2953 892.3123 910.1430 941.5584 976.4704 993.7030 1005.6013 1091.1574 1141.8480 1188.1645 1381.2132 1625.0520 1639.1551 1645.8339 1658.3965 1675.6647 1684.7169 1696.3433 1720.2047 1761.3972 2588.5220 2742.5802 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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 -1012.9901988 9.217E-10 1.795E-5 0.2411979 0.2668113 -1012.7233875 -1012.7224433 -1012.8048828 5.5067021,2.2607634,-7.7674656,4.247847,1.2249283,3.2908564 C01 [X(B1F3H18O9)] -0.4410029 0.0750023 -0.4245051 1.8538066 0.1159719 0.035499 -0.046145 1.8260047 -0.0470487 0.0218114 -0.0623245 1.9727873 -0.7180274 -0.307972 -0.2117799 -0.2622819 -0.7902322 -0.2229043 -0.1959217 -0.2280856 -0.7420816 -0.483549 -0.0042397 0.1029737 0.0190284 -0.464919 -0.0482933 0.1001917 -0.0300154 -1.0973001 -1.0973437 0.0660501 0.0555674 0.1233175 -0.6002696 -0.0595724 0.0590072 -0.0547241 -0.5621174 -1.1177678 0.259559 0.2176895 0.2854127 -0.9751803 0.1968119 0.2716989 0.1729589 -1.0406182 1.2386348 -0.5233935 -0.0496355 -0.4962527 0.5341517 0.0746332 -0.0798643 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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:-.0613,-.612,1.5598;-.9866,-1.5138,.9794;-.317,-.4249,2.8917;1.2558,-1.0873,1.3184;-.1525,.7178,.8604;-1.0585,1.1918,.9379;.2334,.7549,-.0914;-1.8451,-3.1357,-1.7362;3.9049,2.1996,-1.3081;.6411,-2.286,-1.6742;.8676,.7388,-1.4728;1.661,1.3252,-1.4275;-2.4063,1.8716,1.0329;-2.9209,1.7993,.1852;1.2091,-.1844,-1.5853;-2.9683,1.5392,1.7399;3.0595,2.157,-.8527;3.2322,1.7688,.033;-1.2887,-2.3663,-1.5797;-1.3528,-2.1587,-.6289;1.5025,-1.8766,-1.4826;1.6369,-2.0099,-.5343;-3.5746,1.5325,-1.3159;-2.9058,1.0731,-1.8854;-3.9591,2.2344,-1.8481;-1.653,.2673,-2.6827;-1.6127,-.678,-2.4582;-.7682,.6101,-2.4658;3.2566,.8957,1.5755;3.066,1.3912,2.3782;2.6355,.1492,1.5812; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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:-.0613,-.612,1.5598;-.9866,-1.5138,.9794;-.317,-.4249,2.8917;1.2558,-1.0873,1.3184;-.1525,.7178,.8604;-1.0585,1.1918,.9379;.2334,.7549,-.0914;-1.8451,-3.1357,-1.7362;3.9049,2.1996,-1.3081;.6411,-2.286,-1.6742;.8676,.7388,-1.4728;1.661,1.3252,-1.4275;-2.4063,1.8716,1.0329;-2.9209,1.7993,.1852;1.2091,-.1844,-1.5853;-2.9683,1.5392,1.7399;3.0595,2.157,-.8527;3.2322,1.7688,.033;-1.2887,-2.3663,-1.5797;-1.3528,-2.1587,-.6289;1.5025,-1.8766,-1.4826;1.6369,-2.0099,-.5343;-3.5746,1.5325,-1.3159;-2.9058,1.0731,-1.8854;-3.9591,2.2344,-1.8481;-1.653,.2673,-2.6827;-1.6127,-.678,-2.4582;-.7682,.6101,-2.4658;3.2566,.8957,1.5755;3.066,1.3912,2.3782;2.6355,.1492,1.5812; 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 CONF258 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 1079.5590978582 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) -0.0325969046 0.000000 1.416439 0.000000 1.369049 2.300182 0.000000 1.420920 2.307708 2.321179 0.000000 1.505287 2.385360 2.336444 2.334826 0.000000 2.152860 2.706878 2.642079 3.270302 1.025407 0.000000 2.163768 2.789651 3.254813 2.535090 1.027720 1.708578 0.000000 4.518270 3.277525 5.576815 4.810689 4.945389 5.147563 4.707715 0.000000 5.644557 6.553557 6.507784 4.971884 4.833290 5.540336 4.128871 7.855659 0.000000 3.708675 3.207376 5.022828 3.281844 4.009559 4.669760 3.452323 2.628123 5.559394 0.000000 3.447370 3.811271 4.669730 3.357983 2.546547 3.118761 1.520125 4.737118 3.374315 3.039935 0.000000 3.955229 4.567687 5.062777 3.677595 2.982056 3.606804 2.036859 5.682298 2.411152 3.760594 0.987649 0.000000 3.456202 3.671476 3.618621 4.716784 2.537871 1.512582 3.078796 5.749503 6.739361 5.822439 4.275558 4.784929 0.000000 3.985159 3.917790 4.364901 5.202104 3.047911 2.098679 3.334200 5.404081 6.998723 5.730192 4.269298 4.880595 0.994277 0.000000 3.418893 3.628562 4.736116 3.041242 2.941019 3.660977 2.016495 4.249844 3.609383 2.178794 0.990750 1.583727 4.914636 4.911948 0.000000 3.620866 3.718356 3.494784 4.991906 3.062146 2.100270 3.770825 5.932935 7.547622 6.270194 5.067140 5.613264 0.962362 1.576949 5.610549 0.000000 4.819459 5.762159 5.664621 4.300254 3.914462 4.592997 3.245359 7.269680 0.961194 5.124777 2.683268 1.725649 5.788940 6.080351 3.072905 6.590678 0.000000 4.341304 5.428616 5.057867 3.703452 3.639450 4.422874 3.168040 7.277594 1.560946 5.105828 2.986535 2.190526 5.727416 6.155101 3.244515 6.435233 0.982328 0.000000 3.800055 2.714204 4.970533 4.063213 4.093470 4.364788 3.778050 0.962338 6.920604 1.933806 3.781913 4.727751 5.102407 4.809489 3.316590 5.393799 6.316278 6.335488 0.000000 2.974991 1.771023 4.058710 3.427116 3.454401 3.710435 3.360671 1.556640 6.862945 2.254934 3.746765 4.675388 4.484961 4.334451 3.372873 4.679202 6.176077 6.073386 0.975327 0.000000 3.647008 3.519733 4.955016 2.920519 3.867719 4.672498 3.235863 3.585507 4.734709 0.972762 2.691351 3.206229 5.971207 5.988342 1.720494 6.483767 4.369295 4.310191 2.835485 2.993530 0.000000 3.037024 3.069278 4.250625 2.104563 3.547903 4.436615 3.132156 3.851791 4.843806 1.538544 3.004644 3.452773 5.819820 5.983467 2.149438 6.243070 4.414531 4.140706 3.127158 2.994954 0.966960 0.000000 5.021159 4.609340 5.669831 6.093943 4.136548 3.395145 4.074915 4.996006 7.509238 5.699242 4.515348 5.240974 2.645146 1.658888 5.089646 3.115335 6.679543 6.943240 4.527160 4.362683 6.117714 6.349766 0.000000 4.774980 4.310757 5.636159 5.679013 3.904668 3.376091 3.629634 4.343045 6.927358 4.889689 3.810661 4.596691 3.066486 2.194294 4.313260 3.655594 6.150304 6.468358 3.812884 3.799385 5.319424 5.653942 0.991252 0.000000 5.908392 5.556955 6.542365 6.946666 4.911876 4.154878 4.780355 5.772343 7.882585 6.451814 5.067054 5.708711 3.292880 2.324155 5.712266 3.786658 7.089242 7.447835 5.326276 5.251521 6.845619 7.145317 0.961157 1.568205 0.000000 4.615847 4.126490 5.773930 5.128891 3.874047 3.783840 3.242085 3.537487 6.042615 3.577637 2.835448 3.698295 4.116693 3.489968 3.098371 4.786128 5.396946 5.787444 2.878443 3.192837 3.999211 4.541470 2.676116 1.689606 3.143885 0.000000 4.307602 3.592713 5.510336 4.760119 3.885008 3.916226 3.326075 2.572134 6.328264 2.877495 3.021638 3.973968 4.395206 3.851747 2.994667 4.937298 5.695941 5.972069 1.930576 2.367801 3.477462 4.004401 3.168598 2.250927 3.789403 0.972456 0.000000 4.266013 4.053165 5.475164 4.614996 3.384414 3.465250 2.581061 3.965269 5.069983 3.316665 1.917982 2.736910 4.063916 3.616098 2.305711 4.836405 4.432396 4.856932 3.148823 3.373786 3.508059 4.047192 3.170007 2.262888 3.633371 0.973320 1.540249 0.000000 3.644494 4.915938 4.030848 2.828696 3.487873 4.371981 3.455215 7.297097 3.230402 5.246399 3.876076 3.427633 5.771984 6.396223 3.917901 6.260241 2.743341 1.772645 6.423095 5.952816 4.484934 3.939236 7.445266 7.070022 8.098159 6.529303 6.515939 5.710784 0.000000 3.802986 5.178751 3.873874 3.246950 3.621583 4.373228 3.811500 7.844770 3.866039 5.985303 4.482028 4.057342 5.655667 6.388955 4.651922 6.069722 3.320460 2.381267 6.981924 6.416422 5.294236 4.700310 7.600277 7.344517 8.241643 7.010347 7.040047 6.227005 0.962417 0.000000 2.802285 4.030845 3.280937 1.871208 2.935298 3.891831 2.989141 6.470864 3.763490 4.528312 3.577731 3.374245 5.356078 5.962038 3.489013 5.775794 3.183585 2.318697 5.631943 5.110577 3.843776 3.183491 6.990921 6.601346 7.719959 6.048702 5.920177 5.308146 0.971148 1.537240 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:-.5247,-1.4213,.823;.5659,-1.1185,1.6746;-.7578,-2.7695,.773;-1.6617,-.6864,1.2544;-.2238,-.9326,-.5686;.586,-1.3701,-1.0205;-.2512,.0856,-.7055;2.3611,1.2659,3.0289;-3.2926,2.3693,-2.3124;-.0069,2.0002,2.1569;-.3588,1.5963,-.8355;-1.1306,1.7761,-1.4249;1.7985,-1.9995,-1.6697;2.5798,-1.3846,-1.6755;-.6177,1.9117,.0674;2.0835,-2.8229,-1.2611;-2.6605,1.6519,-2.2135;-3.1246,.9263,-1.7413;1.7678,1.2407,2.2716;1.4888,.3128,2.1607;-.8898,2.085,1.7574;-1.3459,1.2627,1.9827;3.7254,-.1913,-1.5509;3.3102,.6192,-1.1595;4.2563,.1001,-2.2973;2.4363,1.8814,-.4538;2.3413,1.7791,.5086;1.5242,1.9574,-.7849;-3.6698,-.4155,-.7192;-3.7849,-1.2784,-1.1297;-3.0735,-.5664,.0323; 0.4913686 0.3587803 0.3368489 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= 1.75D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99019882431 -1012.99019882 1 1.009878730408e+03 -4.560932033822e+03 1.458536603636e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT92.800S Fri Sep 30 01:24:22 2022 -24.66767 -24.66156 -24.64665 -19.17580 -19.16566 -19.14853 -19.14611 -19.14203 -19.13879 -19.13696 -19.13435 -19.12643 -6.87966 -1.21756 -1.17714 -1.16901 -1.07714 -1.05551 -1.04195 -1.03873 -1.03578 -1.02650 -1.02367 -1.01601 -1.00899 -0.60763 -0.60348 -0.58285 -0.56594 -0.56305 -0.56125 -0.55139 -0.54915 -0.54741 -0.53854 -0.53608 -0.52052 -0.50815 -0.45606 -0.45262 -0.44503 -0.44018 -0.43009 -0.42647 -0.42192 -0.41261 -0.40921 -0.40179 -0.39551 -0.38916 -0.38403 -0.38129 -0.37272 -0.35817 -0.35047 -0.34489 -0.33970 -0.33428 -0.33359 -0.33175 -0.32383 -0.01958 0.00004 0.00724 0.02632 0.03970 0.04272 0.05704 0.06612 0.08476 0.08664 0.09776 0.10419 0.10565 0.11799 0.12386 0.13165 0.13497 0.14040 0.14206 0.14695 0.14878 0.15659 0.16377 0.16929 0.17354 0.17825 0.18376 0.18740 0.19729 0.20628 0.20760 0.21342 0.21752 0.22169 0.22428 0.23091 0.23693 0.24032 0.24305 0.24748 0.24972 0.25106 0.25761 0.26548 0.26968 0.27199 0.27829 0.28121 0.28634 0.29011 0.29863 0.30334 0.31096 0.31452 0.32185 0.32523 0.33272 0.33910 0.34426 0.35377 0.36572 0.37413 0.37885 0.39515 0.41055 0.41789 0.42737 0.44171 0.46049 0.47777 0.48281 0.48461 0.48924 0.49746 0.49962 0.50915 0.52925 0.53855 0.55065 0.55573 0.55819 0.56794 0.57784 0.58242 0.58688 0.59810 0.60878 0.61293 0.63401 0.63774 0.65607 0.66517 0.67416 0.68737 0.69414 0.77809 0.91994 0.93740 0.94800 0.95013 0.95437 0.95724 0.97103 0.97742 0.98166 0.98636 1.00129 1.01147 1.02301 1.02702 1.03008 1.03990 1.04654 1.05402 1.06485 1.06908 1.07276 1.08863 1.09289 1.09620 1.10846 1.11830 1.14514 1.16700 1.20158 1.23380 1.24126 1.25386 1.26616 1.27785 1.28044 1.28490 1.30018 1.30715 1.30839 1.32486 1.33046 1.34324 1.34687 1.35588 1.35614 1.36735 1.37482 1.38167 1.39379 1.40108 1.40399 1.41848 1.42305 1.43077 1.43877 1.45538 1.45911 1.46568 1.47510 1.49379 1.50557 1.51257 1.52501 1.53099 1.54805 1.57176 1.58424 1.59395 1.60358 1.61276 1.62164 1.64710 1.65319 1.67660 1.69381 1.71551 1.72360 1.75113 1.75591 1.76042 1.77425 1.78723 1.83189 1.87164 1.90561 1.95660 2.00116 2.00557 2.01402 2.01917 2.02194 2.03792 2.07631 2.09297 2.09923 2.19717 2.22542 2.23467 2.25464 2.26100 2.27649 2.28883 2.30140 2.31742 2.32956 2.35736 2.37126 2.38570 2.41237 2.45508 2.47801 2.48019 2.48961 2.51240 2.53783 2.60886 2.65248 2.66840 2.67880 2.68085 2.70235 2.72182 2.74210 2.78002 2.79922 2.83390 2.87017 2.92982 3.05355 3.08598 3.09235 3.09562 3.10486 3.10994 3.11272 3.13125 3.13547 3.14489 3.15040 3.16328 3.17002 3.17641 3.19284 3.22670 3.23940 3.25670 3.27833 3.29117 3.29564 3.29760 3.30875 3.31248 3.33138 3.37295 3.45982 3.63161 3.66844 3.67812 3.69101 3.69789 3.71542 3.72141 3.74622 3.77343 3.79480 3.80161 3.80556 3.81994 3.82312 3.83854 3.87183 3.87861 3.88142 3.88577 3.89226 3.89481 3.90246 3.92721 3.93677 3.95434 3.96488 3.97927 4.07286 4.23869 4.25586 4.38472 4.65022 4.65356 4.96209 4.96602 4.97718 4.97991 4.99218 5.01126 5.02537 5.05240 5.12647 5.32808 5.36157 5.37597 5.38558 5.39526 5.40885 5.42899 5.47506 5.54122 5.62394 5.63575 5.63833 5.65234 5.65616 5.66841 5.67832 5.70445 5.80512 6.33536 6.33703 6.35558 6.39914 6.42767 6.44659 6.51457 6.63574 6.66918 14.54894 49.85868 49.86962 49.87170 49.88872 49.89103 49.91436 49.92141 49.93647 49.97077 66.83005 66.84411 66.84951 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 0.887910 -0.375052 -0.306863 -0.415640 -0.900055 0.583035 0.553257 0.312390 0.281283 0.325570 -0.927724 0.478662 -0.700231 0.442849 0.417503 0.274340 -0.671704 0.390423 -0.664804 0.299698 -0.576634 0.276191 -0.713095 0.423085 0.282975 -0.638589 0.344575 0.329762 -0.571786 0.265141 0.293527 -0.00000 1.4240 0.5911 -0.2824 1.5675 -70.3221 -85.6917 -74.7441 -3.8968 7.2403 3.3715 6.5972 -8.7724 2.1752 -3.8968 7.2403 3.3715 3.7480 -15.5973 38.2808 -8.5795 -4.6570 -29.9764 37.5723 16.2157 -23.6789 15.0758 -2030.3814 -1256.8907 -1005.3923 -9.2277 15.8834 -112.2789 -14.1331 30.0471 5.2619 -469.6753 -344.3167 -389.3716 -5.4820 78.8857 38.9412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-217 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF258 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9901988 RMSD=1.450e-09 Dipole=-0.4410028,0.0750025,-0.4245051 Quadrupole=5.5067013,2.2607621,-7.7674634,4.2478469,1.224931,3.2908558 PG=C01 [X(B1F3H18O9)] 0 -0.0613049441 -0.6120468423 1.559813883 0 -0.9866196482 -1.5138288823 0.9794003206 0 -0.317045442 -0.4249457372 2.8916868273 0 1.2558453124 -1.0872884874 1.3184133058 0 -0.1524943898 0.7177660949 0.8604060136 0 -1.0584527601 1.1917780876 0.9379469017 0 0.2333778939 0.7549034408 -0.0913984786 0 -1.8450855266 -3.1357423593 -1.7362220149 0 3.9049038341 2.1995845018 -1.3081027108 0 0.6410990277 -2.2859949385 -1.6741925579 0 0.8676426507 0.7387885742 -1.4727851989 0 1.6610480404 1.3252283764 -1.4275430239 0 -2.4062944502 1.8716402649 1.0328837678 0 -2.9209187063 1.7993055956 0.1852302073 0 1.2091097658 -0.1844208562 -1.5853427589 0 -2.9682627408 1.5391965791 1.7398585445 0 3.0594989857 2.1569633375 -0.8527258831 0 3.232222694 1.768776647 0.0329631275 0 -1.2887268093 -2.3662896368 -1.5796906605 0 -1.3528474735 -2.1587068086 -0.6288691266 0 1.5024651402 -1.8766036698 -1.4825848082 0 1.6369143884 -2.0099262656 -0.5343443407 0 -3.5746371555 1.5324530779 -1.3158867057 0 -2.9058346063 1.0731303271 -1.8853657699 0 -3.9590836705 2.2343997126 -1.8481416378 0 -1.652973263 0.2673443371 -2.6827454754 0 -1.6126972607 -0.6779702459 -2.4581798011 0 -0.7682205831 0.6101167135 -2.4657856063 0 3.2566471148 0.8956942891 1.5754941377 0 3.0659822776 1.3911980364 2.3782202724 0 2.6355262134 0.1491659301 1.5812435969 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:-.0613,-.612,1.5598;-.9866,-1.5138,.9794;-.317,-.4249,2.8917;1.2558,-1.0873,1.3184;-.1525,.7178,.8604;-1.0585,1.1918,.9379;.2334,.7549,-.0914;-1.8451,-3.1357,-1.7362;3.9049,2.1996,-1.3081;.6411,-2.286,-1.6742;.8676,.7388,-1.4728;1.661,1.3252,-1.4275;-2.4063,1.8716,1.0329;-2.9209,1.7993,.1852;1.2091,-.1844,-1.5853;-2.9683,1.5392,1.7399;3.0595,2.157,-.8527;3.2322,1.7688,.033;-1.2887,-2.3663,-1.5797;-1.3528,-2.1587,-.6289;1.5025,-1.8766,-1.4826;1.6369,-2.0099,-.5343;-3.5746,1.5325,-1.3159;-2.9058,1.0731,-1.8854;-3.9591,2.2344,-1.8481;-1.653,.2673,-2.6827;-1.6127,-.678,-2.4582;-.7682,.6101,-2.4658;3.2566,.8957,1.5755;3.066,1.3912,2.3782;2.6355,.1492,1.5812; 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 CONF258 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 1079.5590978582 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) -0.0325969046 0.000000 1.416439 0.000000 1.369049 2.300182 0.000000 1.420920 2.307708 2.321179 0.000000 1.505287 2.385360 2.336444 2.334826 0.000000 2.152860 2.706878 2.642079 3.270302 1.025407 0.000000 2.163768 2.789651 3.254813 2.535090 1.027720 1.708578 0.000000 4.518270 3.277525 5.576815 4.810689 4.945389 5.147563 4.707715 0.000000 5.644557 6.553557 6.507784 4.971884 4.833290 5.540336 4.128871 7.855659 0.000000 3.708675 3.207376 5.022828 3.281844 4.009559 4.669760 3.452323 2.628123 5.559394 0.000000 3.447370 3.811271 4.669730 3.357983 2.546547 3.118761 1.520125 4.737118 3.374315 3.039935 0.000000 3.955229 4.567687 5.062777 3.677595 2.982056 3.606804 2.036859 5.682298 2.411152 3.760594 0.987649 0.000000 3.456202 3.671476 3.618621 4.716784 2.537871 1.512582 3.078796 5.749503 6.739361 5.822439 4.275558 4.784929 0.000000 3.985159 3.917790 4.364901 5.202104 3.047911 2.098679 3.334200 5.404081 6.998723 5.730192 4.269298 4.880595 0.994277 0.000000 3.418893 3.628562 4.736116 3.041242 2.941019 3.660977 2.016495 4.249844 3.609383 2.178794 0.990750 1.583727 4.914636 4.911948 0.000000 3.620866 3.718356 3.494784 4.991906 3.062146 2.100270 3.770825 5.932935 7.547622 6.270194 5.067140 5.613264 0.962362 1.576949 5.610549 0.000000 4.819459 5.762159 5.664621 4.300254 3.914462 4.592997 3.245359 7.269680 0.961194 5.124777 2.683268 1.725649 5.788940 6.080351 3.072905 6.590678 0.000000 4.341304 5.428616 5.057867 3.703452 3.639450 4.422874 3.168040 7.277594 1.560946 5.105828 2.986535 2.190526 5.727416 6.155101 3.244515 6.435233 0.982328 0.000000 3.800055 2.714204 4.970533 4.063213 4.093470 4.364788 3.778050 0.962338 6.920604 1.933806 3.781913 4.727751 5.102407 4.809489 3.316590 5.393799 6.316278 6.335488 0.000000 2.974991 1.771023 4.058710 3.427116 3.454401 3.710435 3.360671 1.556640 6.862945 2.254934 3.746765 4.675388 4.484961 4.334451 3.372873 4.679202 6.176077 6.073386 0.975327 0.000000 3.647008 3.519733 4.955016 2.920519 3.867719 4.672498 3.235863 3.585507 4.734709 0.972762 2.691351 3.206229 5.971207 5.988342 1.720494 6.483767 4.369295 4.310191 2.835485 2.993530 0.000000 3.037024 3.069278 4.250625 2.104563 3.547903 4.436615 3.132156 3.851791 4.843806 1.538544 3.004644 3.452773 5.819820 5.983467 2.149438 6.243070 4.414531 4.140706 3.127158 2.994954 0.966960 0.000000 5.021159 4.609340 5.669831 6.093943 4.136548 3.395145 4.074915 4.996006 7.509238 5.699242 4.515348 5.240974 2.645146 1.658888 5.089646 3.115335 6.679543 6.943240 4.527160 4.362683 6.117714 6.349766 0.000000 4.774980 4.310757 5.636159 5.679013 3.904668 3.376091 3.629634 4.343045 6.927358 4.889689 3.810661 4.596691 3.066486 2.194294 4.313260 3.655594 6.150304 6.468358 3.812884 3.799385 5.319424 5.653942 0.991252 0.000000 5.908392 5.556955 6.542365 6.946666 4.911876 4.154878 4.780355 5.772343 7.882585 6.451814 5.067054 5.708711 3.292880 2.324155 5.712266 3.786658 7.089242 7.447835 5.326276 5.251521 6.845619 7.145317 0.961157 1.568205 0.000000 4.615847 4.126490 5.773930 5.128891 3.874047 3.783840 3.242085 3.537487 6.042615 3.577637 2.835448 3.698295 4.116693 3.489968 3.098371 4.786128 5.396946 5.787444 2.878443 3.192837 3.999211 4.541470 2.676116 1.689606 3.143885 0.000000 4.307602 3.592713 5.510336 4.760119 3.885008 3.916226 3.326075 2.572134 6.328264 2.877495 3.021638 3.973968 4.395206 3.851747 2.994667 4.937298 5.695941 5.972069 1.930576 2.367801 3.477462 4.004401 3.168598 2.250927 3.789403 0.972456 0.000000 4.266013 4.053165 5.475164 4.614996 3.384414 3.465250 2.581061 3.965269 5.069983 3.316665 1.917982 2.736910 4.063916 3.616098 2.305711 4.836405 4.432396 4.856932 3.148823 3.373786 3.508059 4.047192 3.170007 2.262888 3.633371 0.973320 1.540249 0.000000 3.644494 4.915938 4.030848 2.828696 3.487873 4.371981 3.455215 7.297097 3.230402 5.246399 3.876076 3.427633 5.771984 6.396223 3.917901 6.260241 2.743341 1.772645 6.423095 5.952816 4.484934 3.939236 7.445266 7.070022 8.098159 6.529303 6.515939 5.710784 0.000000 3.802986 5.178751 3.873874 3.246950 3.621583 4.373228 3.811500 7.844770 3.866039 5.985303 4.482028 4.057342 5.655667 6.388955 4.651922 6.069722 3.320460 2.381267 6.981924 6.416422 5.294236 4.700310 7.600277 7.344517 8.241643 7.010347 7.040047 6.227005 0.962417 0.000000 2.802285 4.030845 3.280937 1.871208 2.935298 3.891831 2.989141 6.470864 3.763490 4.528312 3.577731 3.374245 5.356078 5.962038 3.489013 5.775794 3.183585 2.318697 5.631943 5.110577 3.843776 3.183491 6.990921 6.601346 7.719959 6.048702 5.920177 5.308146 0.971148 1.537240 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:-.5247,-1.4213,.823;.5659,-1.1185,1.6746;-.7578,-2.7695,.773;-1.6617,-.6864,1.2544;-.2238,-.9326,-.5686;.586,-1.3701,-1.0205;-.2512,.0856,-.7055;2.3611,1.2659,3.0289;-3.2926,2.3693,-2.3124;-.0069,2.0002,2.1569;-.3588,1.5963,-.8355;-1.1306,1.7761,-1.4249;1.7985,-1.9995,-1.6697;2.5798,-1.3846,-1.6755;-.6177,1.9117,.0674;2.0835,-2.8229,-1.2611;-2.6605,1.6519,-2.2135;-3.1246,.9263,-1.7413;1.7678,1.2407,2.2716;1.4888,.3128,2.1607;-.8898,2.085,1.7574;-1.3459,1.2627,1.9827;3.7254,-.1913,-1.5509;3.3102,.6192,-1.1595;4.2563,.1001,-2.2973;2.4363,1.8814,-.4538;2.3413,1.7791,.5086;1.5242,1.9574,-.7849;-3.6698,-.4155,-.7192;-3.7849,-1.2784,-1.1297;-3.0735,-.5664,.0323; 0.4913686 0.3587803 0.3368489 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= 1.75D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99019882431 -1012.99019882 1 1.009878730408e+03 -4.560932033822e+03 1.458536603636e+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 7.5088 165.12 0.0182 0.000 61 62 0.68318 61 63 0.12639 -1012.71425501 2 Singlet-A 7.7096 160.82 0.0320 0.000 59 62 0.51460 59 64 -0.11587 60 62 -0.43993 3 Singlet-A 7.7713 159.54 0.0467 0.000 58 62 -0.12230 59 62 0.40074 59 63 -0.10393 60 62 0.45454 60 63 -0.24822 60 65 -0.10551 4 Singlet-A 7.8062 158.83 0.0457 0.000 58 62 0.63254 58 64 0.19453 59 62 0.11914 5 Singlet-A 7.8614 157.71 0.0586 0.000 57 62 0.56143 57 63 -0.39393 6 Singlet-A 8.0330 154.34 0.0382 0.000 55 64 -0.11055 56 62 0.62893 56 64 0.24040 7 Singlet-A 8.1571 152.00 0.0530 0.000 54 62 0.52351 54 63 0.22536 54 64 -0.10964 55 62 0.25224 61 63 0.21044 61 64 -0.14654 8 Singlet-A 8.2028 151.15 0.0122 0.000 54 62 -0.27814 55 62 0.52874 56 64 -0.12641 59 63 0.15910 60 62 0.10841 60 63 0.13060 9 Singlet-A 8.2660 149.99 0.0040 0.000 54 62 -0.16968 55 62 -0.20638 61 63 0.59445 61 64 -0.17969 10 Singlet-A 8.3238 148.95 0.0088 0.000 55 62 -0.12243 59 62 0.14790 60 62 0.23806 60 63 0.46997 60 65 0.10136 61 64 0.33320 11 Singlet-A 8.3538 148.42 0.0150 0.000 55 62 0.12122 58 62 0.13727 58 64 -0.11291 60 63 -0.26452 61 62 -0.10026 61 63 0.23683 61 64 0.49902 12 Singlet-A 8.4192 147.26 0.0072 0.000 59 63 0.63579 60 63 -0.22704 13 Singlet-A 8.4759 146.28 0.0120 0.000 55 62 -0.15716 57 62 0.40260 57 63 0.52493 57 67 0.10587 14 Singlet-A 8.5081 145.73 0.0221 0.000 58 62 -0.19930 58 64 0.56589 58 65 -0.15569 58 66 0.17149 61 64 0.20753 15 Singlet-A 8.6128 143.95 0.0008 0.000 58 63 0.67209 16 Singlet-A 8.6417 143.47 0.0084 0.000 56 62 -0.16605 56 64 0.24236 59 62 -0.10927 59 64 -0.40945 60 64 0.44113 17 Singlet-A 8.6781 142.87 0.0056 0.000 53 62 0.23774 55 62 0.16067 55 64 -0.14881 56 62 -0.18893 56 64 0.45802 57 64 -0.10634 59 64 0.29862 18 Singlet-A 8.7225 142.14 0.0150 0.000 56 63 -0.17767 59 63 -0.12421 59 64 0.34763 60 63 -0.20679 60 64 0.39022 60 65 0.19081 60 66 0.14116 19 Singlet-A 8.7831 141.16 0.0107 0.000 55 63 0.20298 56 63 0.49974 58 64 -0.14041 58 65 -0.11519 58 66 0.11705 59 64 0.10381 61 65 0.28746 61 66 -0.14235 20 Singlet-A 8.7922 141.02 0.0054 0.000 55 63 -0.11140 56 63 -0.30035 58 63 -0.12014 58 64 -0.10715 58 65 -0.10448 58 66 0.11201 59 64 -0.15848 60 64 -0.20931 61 65 0.45376 61 66 -0.18510 PT6073.800S Fri Sep 30 01:38:04 2022 -24.66767 -24.66156 -24.64665 -19.17580 -19.16566 -19.14853 -19.14611 -19.14203 -19.13879 -19.13696 -19.13435 -19.12643 -6.87966 -1.21756 -1.17714 -1.16901 -1.07714 -1.05551 -1.04195 -1.03873 -1.03578 -1.02650 -1.02367 -1.01601 -1.00899 -0.60763 -0.60348 -0.58285 -0.56594 -0.56305 -0.56125 -0.55139 -0.54915 -0.54741 -0.53854 -0.53608 -0.52052 -0.50815 -0.45606 -0.45262 -0.44503 -0.44018 -0.43009 -0.42647 -0.42192 -0.41261 -0.40921 -0.40179 -0.39551 -0.38916 -0.38403 -0.38129 -0.37272 -0.35817 -0.35047 -0.34489 -0.33970 -0.33428 -0.33359 -0.33175 -0.32383 -0.01958 0.00004 0.00724 0.02632 0.03970 0.04272 0.05704 0.06612 0.08476 0.08664 0.09776 0.10419 0.10565 0.11799 0.12386 0.13165 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1.36735 1.37482 1.38167 1.39379 1.40108 1.40399 1.41848 1.42305 1.43077 1.43877 1.45538 1.45911 1.46568 1.47510 1.49379 1.50557 1.51257 1.52501 1.53099 1.54805 1.57176 1.58424 1.59395 1.60358 1.61276 1.62164 1.64710 1.65319 1.67660 1.69381 1.71551 1.72360 1.75113 1.75591 1.76042 1.77425 1.78723 1.83189 1.87164 1.90561 1.95660 2.00116 2.00557 2.01402 2.01917 2.02194 2.03792 2.07631 2.09297 2.09923 2.19717 2.22542 2.23467 2.25464 2.26100 2.27649 2.28883 2.30140 2.31742 2.32956 2.35736 2.37126 2.38570 2.41237 2.45508 2.47801 2.48019 2.48961 2.51240 2.53783 2.60886 2.65248 2.66840 2.67880 2.68085 2.70235 2.72182 2.74210 2.78002 2.79922 2.83390 2.87017 2.92982 3.05355 3.08598 3.09235 3.09562 3.10486 3.10994 3.11272 3.13125 3.13547 3.14489 3.15040 3.16328 3.17002 3.17641 3.19284 3.22670 3.23940 3.25670 3.27833 3.29117 3.29564 3.29760 3.30875 3.31248 3.33138 3.37295 3.45982 3.63161 3.66844 3.67812 3.69101 3.69789 3.71542 3.72141 3.74622 3.77343 3.79480 3.80161 3.80556 3.81994 3.82312 3.83854 3.87183 3.87861 3.88142 3.88577 3.89226 3.89481 3.90246 3.92721 3.93677 3.95434 3.96488 3.97927 4.07286 4.23869 4.25586 4.38472 4.65022 4.65356 4.96209 4.96602 4.97718 4.97991 4.99218 5.01126 5.02537 5.05240 5.12647 5.32808 5.36157 5.37597 5.38558 5.39526 5.40885 5.42899 5.47506 5.54122 5.62394 5.63575 5.63833 5.65234 5.65616 5.66841 5.67832 5.70445 5.80512 6.33536 6.33703 6.35558 6.39914 6.42767 6.44659 6.51457 6.63574 6.66918 14.54894 49.85868 49.86962 49.87170 49.88872 49.89103 49.91436 49.92141 49.93647 49.97077 66.83005 66.84411 66.84951 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 0.887910 -0.375052 -0.306863 -0.415640 -0.900055 0.583035 0.553257 0.312390 0.281283 0.325570 -0.927724 0.478662 -0.700231 0.442849 0.417503 0.274340 -0.671704 0.390423 -0.664804 0.299698 -0.576634 0.276191 -0.713095 0.423085 0.282975 -0.638589 0.344575 0.329762 -0.571786 0.265141 0.293527 -0.00000 1.4240 0.5911 -0.2824 1.5675 -70.3221 -85.6917 -74.7441 -3.8968 7.2403 3.3715 6.5972 -8.7724 2.1752 -3.8968 7.2403 3.3715 3.7480 -15.5973 38.2808 -8.5795 -4.6570 -29.9764 37.5723 16.2157 -23.6789 15.0758 -2030.3814 -1256.8907 -1005.3923 -9.2277 15.8834 -112.2789 -14.1331 30.0471 5.2619 -469.6753 -344.3167 -389.3716 -5.4820 78.8857 38.9412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-217 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF258 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9901988 RMSD=1.450e-09 PG=C01 [X(B1F3H18O9)] 0 -0.0613049441 -0.6120468423 1.559813883 0 -0.9866196482 -1.5138288823 0.9794003206 0 -0.317045442 -0.4249457372 2.8916868273 0 1.2558453124 -1.0872884874 1.3184133058 0 -0.1524943898 0.7177660949 0.8604060136 0 -1.0584527601 1.1917780876 0.9379469017 0 0.2333778939 0.7549034408 -0.0913984786 0 -1.8450855266 -3.1357423593 -1.7362220149 0 3.9049038341 2.1995845018 -1.3081027108 0 0.6410990277 -2.2859949385 -1.6741925579 0 0.8676426507 0.7387885742 -1.4727851989 0 1.6610480404 1.3252283764 -1.4275430239 0 -2.4062944502 1.8716402649 1.0328837678 0 -2.9209187063 1.7993055956 0.1852302073 0 1.2091097658 -0.1844208562 -1.5853427589 0 -2.9682627408 1.5391965791 1.7398585445 0 3.0594989857 2.1569633375 -0.8527258831 0 3.232222694 1.768776647 0.0329631275 0 -1.2887268093 -2.3662896368 -1.5796906605 0 -1.3528474735 -2.1587068086 -0.6288691266 0 1.5024651402 -1.8766036698 -1.4825848082 0 1.6369143884 -2.0099262656 -0.5343443407 0 -3.5746371555 1.5324530779 -1.3158867057 0 -2.9058346063 1.0731303271 -1.8853657699 0 -3.9590836705 2.2343997126 -1.8481416378 0 -1.652973263 0.2673443371 -2.6827454754 0 -1.6126972607 -0.6779702459 -2.4581798011 0 -0.7682205831 0.6101167135 -2.4657856063 0 3.2566471148 0.8956942891 1.5754941377 0 3.0659822776 1.3911980364 2.3782202724 0 2.6355262134 0.1491659301 1.5812435969 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:-.0613,-.612,1.5598;-.9866,-1.5138,.9794;-.317,-.4249,2.8917;1.2558,-1.0873,1.3184;-.1525,.7178,.8604;-1.0585,1.1918,.9379;.2334,.7549,-.0914;-1.8451,-3.1357,-1.7362;3.9049,2.1996,-1.3081;.6411,-2.286,-1.6742;.8676,.7388,-1.4728;1.661,1.3252,-1.4275;-2.4063,1.8716,1.0329;-2.9209,1.7993,.1852;1.2091,-.1844,-1.5853;-2.9683,1.5392,1.7399;3.0595,2.157,-.8527;3.2322,1.7688,.033;-1.2887,-2.3663,-1.5797;-1.3528,-2.1587,-.6289;1.5025,-1.8766,-1.4826;1.6369,-2.0099,-.5343;-3.5746,1.5325,-1.3159;-2.9058,1.0731,-1.8854;-3.9591,2.2344,-1.8481;-1.653,.2673,-2.6827;-1.6127,-.678,-2.4582;-.7682,.6101,-2.4658;3.2566,.8957,1.5755;3.066,1.3912,2.3782;2.6355,.1492,1.5812; 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 CONF258 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 1079.5590978582 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) -0.0325969046 0.000000 1.416439 0.000000 1.369049 2.300182 0.000000 1.420920 2.307708 2.321179 0.000000 1.505287 2.385360 2.336444 2.334826 0.000000 2.152860 2.706878 2.642079 3.270302 1.025407 0.000000 2.163768 2.789651 3.254813 2.535090 1.027720 1.708578 0.000000 4.518270 3.277525 5.576815 4.810689 4.945389 5.147563 4.707715 0.000000 5.644557 6.553557 6.507784 4.971884 4.833290 5.540336 4.128871 7.855659 0.000000 3.708675 3.207376 5.022828 3.281844 4.009559 4.669760 3.452323 2.628123 5.559394 0.000000 3.447370 3.811271 4.669730 3.357983 2.546547 3.118761 1.520125 4.737118 3.374315 3.039935 0.000000 3.955229 4.567687 5.062777 3.677595 2.982056 3.606804 2.036859 5.682298 2.411152 3.760594 0.987649 0.000000 3.456202 3.671476 3.618621 4.716784 2.537871 1.512582 3.078796 5.749503 6.739361 5.822439 4.275558 4.784929 0.000000 3.985159 3.917790 4.364901 5.202104 3.047911 2.098679 3.334200 5.404081 6.998723 5.730192 4.269298 4.880595 0.994277 0.000000 3.418893 3.628562 4.736116 3.041242 2.941019 3.660977 2.016495 4.249844 3.609383 2.178794 0.990750 1.583727 4.914636 4.911948 0.000000 3.620866 3.718356 3.494784 4.991906 3.062146 2.100270 3.770825 5.932935 7.547622 6.270194 5.067140 5.613264 0.962362 1.576949 5.610549 0.000000 4.819459 5.762159 5.664621 4.300254 3.914462 4.592997 3.245359 7.269680 0.961194 5.124777 2.683268 1.725649 5.788940 6.080351 3.072905 6.590678 0.000000 4.341304 5.428616 5.057867 3.703452 3.639450 4.422874 3.168040 7.277594 1.560946 5.105828 2.986535 2.190526 5.727416 6.155101 3.244515 6.435233 0.982328 0.000000 3.800055 2.714204 4.970533 4.063213 4.093470 4.364788 3.778050 0.962338 6.920604 1.933806 3.781913 4.727751 5.102407 4.809489 3.316590 5.393799 6.316278 6.335488 0.000000 2.974991 1.771023 4.058710 3.427116 3.454401 3.710435 3.360671 1.556640 6.862945 2.254934 3.746765 4.675388 4.484961 4.334451 3.372873 4.679202 6.176077 6.073386 0.975327 0.000000 3.647008 3.519733 4.955016 2.920519 3.867719 4.672498 3.235863 3.585507 4.734709 0.972762 2.691351 3.206229 5.971207 5.988342 1.720494 6.483767 4.369295 4.310191 2.835485 2.993530 0.000000 3.037024 3.069278 4.250625 2.104563 3.547903 4.436615 3.132156 3.851791 4.843806 1.538544 3.004644 3.452773 5.819820 5.983467 2.149438 6.243070 4.414531 4.140706 3.127158 2.994954 0.966960 0.000000 5.021159 4.609340 5.669831 6.093943 4.136548 3.395145 4.074915 4.996006 7.509238 5.699242 4.515348 5.240974 2.645146 1.658888 5.089646 3.115335 6.679543 6.943240 4.527160 4.362683 6.117714 6.349766 0.000000 4.774980 4.310757 5.636159 5.679013 3.904668 3.376091 3.629634 4.343045 6.927358 4.889689 3.810661 4.596691 3.066486 2.194294 4.313260 3.655594 6.150304 6.468358 3.812884 3.799385 5.319424 5.653942 0.991252 0.000000 5.908392 5.556955 6.542365 6.946666 4.911876 4.154878 4.780355 5.772343 7.882585 6.451814 5.067054 5.708711 3.292880 2.324155 5.712266 3.786658 7.089242 7.447835 5.326276 5.251521 6.845619 7.145317 0.961157 1.568205 0.000000 4.615847 4.126490 5.773930 5.128891 3.874047 3.783840 3.242085 3.537487 6.042615 3.577637 2.835448 3.698295 4.116693 3.489968 3.098371 4.786128 5.396946 5.787444 2.878443 3.192837 3.999211 4.541470 2.676116 1.689606 3.143885 0.000000 4.307602 3.592713 5.510336 4.760119 3.885008 3.916226 3.326075 2.572134 6.328264 2.877495 3.021638 3.973968 4.395206 3.851747 2.994667 4.937298 5.695941 5.972069 1.930576 2.367801 3.477462 4.004401 3.168598 2.250927 3.789403 0.972456 0.000000 4.266013 4.053165 5.475164 4.614996 3.384414 3.465250 2.581061 3.965269 5.069983 3.316665 1.917982 2.736910 4.063916 3.616098 2.305711 4.836405 4.432396 4.856932 3.148823 3.373786 3.508059 4.047192 3.170007 2.262888 3.633371 0.973320 1.540249 0.000000 3.644494 4.915938 4.030848 2.828696 3.487873 4.371981 3.455215 7.297097 3.230402 5.246399 3.876076 3.427633 5.771984 6.396223 3.917901 6.260241 2.743341 1.772645 6.423095 5.952816 4.484934 3.939236 7.445266 7.070022 8.098159 6.529303 6.515939 5.710784 0.000000 3.802986 5.178751 3.873874 3.246950 3.621583 4.373228 3.811500 7.844770 3.866039 5.985303 4.482028 4.057342 5.655667 6.388955 4.651922 6.069722 3.320460 2.381267 6.981924 6.416422 5.294236 4.700310 7.600277 7.344517 8.241643 7.010347 7.040047 6.227005 0.962417 0.000000 2.802285 4.030845 3.280937 1.871208 2.935298 3.891831 2.989141 6.470864 3.763490 4.528312 3.577731 3.374245 5.356078 5.962038 3.489013 5.775794 3.183585 2.318697 5.631943 5.110577 3.843776 3.183491 6.990921 6.601346 7.719959 6.048702 5.920177 5.308146 0.971148 1.537240 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:-.5247,-1.4213,.823;.5659,-1.1185,1.6746;-.7578,-2.7695,.773;-1.6617,-.6864,1.2544;-.2238,-.9326,-.5686;.586,-1.3701,-1.0205;-.2512,.0856,-.7055;2.3611,1.2659,3.0289;-3.2926,2.3693,-2.3124;-.0069,2.0002,2.1569;-.3588,1.5963,-.8355;-1.1306,1.7761,-1.4249;1.7985,-1.9995,-1.6697;2.5798,-1.3846,-1.6755;-.6177,1.9117,.0674;2.0835,-2.8229,-1.2611;-2.6605,1.6519,-2.2135;-3.1246,.9263,-1.7413;1.7678,1.2407,2.2716;1.4888,.3128,2.1607;-.8898,2.085,1.7574;-1.3459,1.2627,1.9827;3.7254,-.1913,-1.5509;3.3102,.6192,-1.1595;4.2563,.1001,-2.2973;2.4363,1.8814,-.4538;2.3413,1.7791,.5086;1.5242,1.9574,-.7849;-3.6698,-.4155,-.7192;-3.7849,-1.2784,-1.1297;-3.0735,-.5664,.0323; 0.4913686 0.3587803 0.3368489 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= 3.70D-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= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99755110065 -1013.04058294271 -0.043031842061 -1013.04079609198 -0.000213149272 -1013.04108321657 -0.000287124587 -1013.04110270395 -0.000019487385 -1013.04110404166 -0.000001337704 -1013.04110411721 -0.000000075553 -1013.04110413098 -0.000000013764 -1013.04110413108 -0.000000000102 -1013.04110413115 -0.000000000077 -1013.04110413 10 1.009731546608e+03 -4.561183720700e+03 1.458884569008e+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. PT3166.100S Fri Sep 30 01:45:31 2022 -24.66387 -24.65793 -24.64351 -19.17169 -19.16304 -19.14737 -19.14493 -19.13996 -19.13770 -19.13640 -19.13353 -19.12592 -6.86744 -1.21201 -1.17231 -1.16418 -1.07283 -1.05195 -1.03956 -1.03634 -1.03309 -1.02419 -1.02165 -1.01360 -1.00705 -0.60253 -0.59897 -0.57877 -0.56339 -0.56043 -0.55833 -0.54878 -0.54699 -0.54525 -0.53652 -0.53212 -0.51597 -0.50385 -0.45427 -0.45109 -0.44318 -0.43806 -0.42818 -0.42424 -0.41995 -0.41167 -0.40731 -0.40042 -0.39399 -0.38844 -0.38190 -0.37993 -0.37140 -0.35633 -0.34912 -0.34398 -0.33917 -0.33398 -0.33315 -0.33146 -0.32385 -0.01899 0.00026 0.00700 0.02551 0.03876 0.04244 0.05609 0.06541 0.08387 0.08571 0.09599 0.10355 0.10492 0.11681 0.12349 0.13047 0.13350 0.13858 0.14077 0.14504 0.14688 0.15567 0.16180 0.16779 0.17076 0.17623 0.18071 0.18603 0.19388 0.20045 0.20290 0.20952 0.21415 0.21715 0.22256 0.22569 0.22990 0.23606 0.23924 0.24454 0.24492 0.24752 0.25341 0.25739 0.26539 0.26910 0.27121 0.27335 0.27766 0.28439 0.29304 0.29711 0.30288 0.30587 0.30939 0.31606 0.32481 0.33128 0.33613 0.34867 0.35375 0.35643 0.37014 0.37950 0.38781 0.40232 0.41030 0.41926 0.42970 0.43693 0.45411 0.46150 0.46339 0.47085 0.47469 0.47868 0.48525 0.49635 0.50059 0.51778 0.51954 0.52755 0.53076 0.53635 0.54423 0.55408 0.55839 0.56356 0.57631 0.57968 0.58746 0.59722 0.59834 0.60969 0.61524 0.62278 0.63898 0.64424 0.65156 0.65682 0.66424 0.67223 0.68065 0.69217 0.70115 0.70304 0.71051 0.72593 0.74230 0.74692 0.75151 0.76796 0.78440 0.78647 0.80046 0.80311 0.80702 0.81667 0.82301 0.82869 0.83971 0.84193 0.84529 0.85937 0.86727 0.87386 0.87669 0.88851 0.89547 0.90850 0.91328 0.92727 0.93233 0.94539 0.94711 0.94889 0.95640 0.96417 0.96549 0.97905 0.98154 0.98654 0.99814 1.00296 1.00694 1.01437 1.02113 1.02836 1.03600 1.03869 1.05020 1.05647 1.06314 1.06933 1.08229 1.08371 1.09465 1.10848 1.11445 1.11704 1.11911 1.12546 1.13342 1.13775 1.14229 1.14868 1.15150 1.15961 1.16537 1.17835 1.18276 1.18597 1.20289 1.20963 1.21923 1.22326 1.23231 1.23745 1.23981 1.24937 1.25532 1.27191 1.27831 1.29009 1.30297 1.30638 1.31458 1.31859 1.32637 1.33936 1.34592 1.35027 1.36057 1.37320 1.37808 1.38042 1.39519 1.39977 1.40564 1.42031 1.42862 1.43868 1.43905 1.44276 1.45853 1.46880 1.47750 1.48864 1.49893 1.50170 1.50829 1.51888 1.53036 1.54199 1.55021 1.55365 1.56282 1.57187 1.57351 1.58109 1.58810 1.60751 1.62354 1.63249 1.64115 1.65223 1.66400 1.68673 1.69435 1.70777 1.71906 1.72782 1.74157 1.74547 1.76370 1.78301 1.79291 1.80867 1.82224 1.83083 1.85898 1.87555 1.89261 1.90226 1.92343 1.93989 1.96598 1.99961 2.01881 2.03574 2.04915 2.07102 2.08888 2.13079 2.14092 2.14466 2.17342 2.19353 2.21269 2.23103 2.25688 2.26575 2.27855 2.28789 2.29772 2.31309 2.40805 2.44601 2.54842 2.58632 2.60988 2.65932 2.69344 2.70262 2.70612 2.71916 2.74203 2.74427 2.75073 2.76919 2.77372 2.78282 2.79905 2.81110 2.82915 2.85018 2.87446 2.91431 2.95852 2.97598 3.00069 3.06213 3.08232 3.11695 3.13180 3.14498 3.15359 3.16144 3.17409 3.19507 3.20265 3.21882 3.23746 3.24900 3.25931 3.27156 3.30001 3.31490 3.31889 3.33097 3.34330 3.35173 3.36647 3.37197 3.38120 3.38998 3.39590 3.40387 3.40583 3.41415 3.42134 3.42998 3.43343 3.44840 3.46203 3.47112 3.47380 3.49271 3.49515 3.50151 3.52011 3.53207 3.53779 3.55461 3.56857 3.59444 3.61233 3.63101 3.67412 3.70553 3.74779 3.76767 3.76947 3.78053 3.80887 3.82634 3.83026 3.93524 3.96676 3.99377 4.00437 4.01246 4.01873 4.02375 4.04706 4.07411 4.13115 4.14128 4.14311 4.16008 4.17716 4.17885 4.18565 4.20507 4.24468 4.26652 4.27336 4.28943 4.29603 4.31135 4.31912 4.32635 4.32968 4.35257 4.38098 4.41264 4.44223 4.60861 4.61459 4.62369 4.62447 4.63212 4.63815 4.67235 4.68492 4.68830 4.70688 4.71672 4.72125 4.72526 4.73790 4.76243 4.76681 4.77856 4.80343 4.80593 4.81805 4.82689 4.83987 4.84847 4.85922 4.86703 4.87746 4.92353 4.93329 4.94156 4.98926 4.99098 4.99838 5.04083 5.04968 5.07381 5.09176 5.10071 5.10337 5.10775 5.11805 5.12334 5.13103 5.13193 5.14525 5.15126 5.16120 5.17786 5.18916 5.19072 5.21661 5.21832 5.25086 5.26279 5.26443 5.26723 5.27505 5.28319 5.29441 5.30545 5.31160 5.32772 5.33384 5.34092 5.36252 5.37322 5.37988 5.39256 5.39623 5.40738 5.42063 5.42915 5.45214 5.45554 5.45926 5.46991 5.48214 5.48468 5.49396 5.51507 5.52651 5.53503 5.54281 5.57170 5.58077 5.58350 5.60202 5.60520 5.60660 5.61065 5.61889 5.63169 5.65182 5.66566 5.68950 5.69380 5.71039 5.73339 5.74558 5.75117 5.75203 5.77329 5.78511 5.79198 5.80631 5.83302 5.86225 5.86487 5.90325 5.94441 6.09647 6.42487 6.47751 6.51301 6.54118 6.56571 6.57706 6.63898 6.64412 6.64978 6.65198 6.68082 6.71368 6.73562 6.75649 6.77920 6.79625 6.86283 6.89215 6.92068 6.93533 6.94069 6.95639 6.96202 6.96510 6.98337 6.98843 7.00156 7.00785 7.01640 7.02332 7.02933 7.04737 7.06060 7.07314 7.08703 7.09777 7.14681 7.15079 7.18389 7.23804 7.33955 7.36985 7.42911 7.46631 7.47849 7.65693 8.03000 8.04800 14.33908 14.35405 14.36376 14.36998 14.37174 14.38712 14.39322 14.39551 14.39911 14.40689 14.40798 14.41649 14.41873 14.42195 14.42566 14.43423 14.43713 14.44462 14.44593 14.45161 14.45694 14.46697 14.47379 14.48002 14.51112 14.51992 14.59749 14.64871 14.65440 14.65670 14.65986 14.66737 14.67720 14.68213 14.70228 14.80761 14.92986 15.01935 15.03675 15.04345 15.04954 15.06000 15.07488 15.07847 15.08505 16.02478 19.33757 19.35035 19.36420 19.37010 19.37990 19.39960 19.40399 19.41202 19.45336 19.47282 19.50064 19.58326 19.60099 19.60924 19.68304 49.99413 49.99922 50.00612 50.01112 50.02603 50.03612 50.05219 50.07927 50.11145 66.99741 67.06698 67.09332 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 1.199288 -0.505644 -0.367208 -0.405181 -1.179461 0.686719 0.635383 0.273328 0.236532 0.301658 -0.910072 0.461592 -0.731031 0.492517 0.446927 0.232286 -0.681728 0.440948 -0.643725 0.374374 -0.578157 0.265193 -0.737677 0.481323 0.239298 -0.634715 0.326423 0.298572 -0.581503 0.234603 0.329136 -0.00000 1.3901 0.7159 -0.4122 1.6170 -69.7191 -84.7148 -74.2321 -3.9228 7.0356 3.4331 6.5029 -8.4928 1.9899 -3.9228 7.0356 3.4331 3.6374 -13.8216 35.6902 -7.9246 -3.9714 -29.1724 36.1820 15.9529 -22.8772 14.7788 -2012.0581 -1248.0426 -1001.5211 -9.9088 14.4886 -110.3802 -11.9756 30.2613 4.1164 -468.3826 -346.8932 -384.5516 -4.3359 76.8913 37.6023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-217 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF258 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0411041 RMSD=2.670e-09 Dipole=-0.4105465,0.1212938,-0.4706166 Quadrupole=5.4795917,2.1282764,-7.6078681,4.0780155,1.1351736,3.3109349 PG=C01 [X(B1F3H18O9)] 0 -0.0613049441 -0.6120468423 1.559813883 0 -0.9866196482 -1.5138288823 0.9794003206 0 -0.317045442 -0.4249457372 2.8916868273 0 1.2558453124 -1.0872884874 1.3184133058 0 -0.1524943898 0.7177660949 0.8604060136 0 -1.0584527601 1.1917780876 0.9379469017 0 0.2333778939 0.7549034408 -0.0913984786 0 -1.8450855266 -3.1357423593 -1.7362220149 0 3.9049038341 2.1995845018 -1.3081027108 0 0.6410990277 -2.2859949385 -1.6741925579 0 0.8676426507 0.7387885742 -1.4727851989 0 1.6610480404 1.3252283764 -1.4275430239 0 -2.4062944502 1.8716402649 1.0328837678 0 -2.9209187063 1.7993055956 0.1852302073 0 1.2091097658 -0.1844208562 -1.5853427589 0 -2.9682627408 1.5391965791 1.7398585445 0 3.0594989857 2.1569633375 -0.8527258831 0 3.232222694 1.768776647 0.0329631275 0 -1.2887268093 -2.3662896368 -1.5796906605 0 -1.3528474735 -2.1587068086 -0.6288691266 0 1.5024651402 -1.8766036698 -1.4825848082 0 1.6369143884 -2.0099262656 -0.5343443407 0 -3.5746371555 1.5324530779 -1.3158867057 0 -2.9058346063 1.0731303271 -1.8853657699 0 -3.9590836705 2.2343997126 -1.8481416378 0 -1.652973263 0.2673443371 -2.6827454754 0 -1.6126972607 -0.6779702459 -2.4581798011 0 -0.7682205831 0.6101167135 -2.4657856063 0 3.2566471148 0.8956942891 1.5754941377 0 3.0659822776 1.3911980364 2.3782202724 0 2.6355262134 0.1491659301 1.5812435969