Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF80 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5019,1.937,1.15;1.397,1.3745,1.211;.5044,2.5446,.32;2.6345,.1125,.4034;.861,-3.6522,.7557;.2302,-3.2165,.1663;-1.1107,.0088,.7813;-.2294,1.2399,1.0289;.3779,-4.3807,1.1496;-2.0366,.0419,1.0341;2.4733,.4427,1.293;2.0917,-.3416,1.7862;1.1856,-1.5275,2.4453;.2874,-1.1938,2.3536;1.1905,-2.3397,1.895;.4525,3.3637,-.9216;.0286,2.8716,-1.6759;-.0072,4.2021,-.8437;-.7189,1.9942,-2.8342;-1.19,1.2571,-2.4086;-.07,1.5697,-3.4004;-.9056,-.6918,-.4975;.423,-.5176,-.8646;-1.2023,-2.0559,-.3688;-1.7548,-.15,-1.4895; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071835/Gau-36054.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071835/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF80/o #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 7H2O-BF3/ CONF80 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 (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 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 20 22 22 22 2 3 8 11 16 11 6 9 15 24 8 10 22 12 13 14 15 17 18 19 20 21 25 23 24 25 1.0589 1.0286 1.0176 1.4259 1.4884 0.9624 0.967 0.9588 1.7689 1.9197 1.5342 0.9603 1.4725 1.002 1.6316 0.9625 0.9811 0.9954 0.9594 1.6341 0.9728 0.9602 1.7731 1.3893 1.4019 1.4138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 5 8 8 10 2 2 4 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 6 20 1 1 1 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 25 3 8 8 9 15 15 24 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 110.993 104.5091 108.0795 105.3044 100.3554 113.1465 158.2861 118.919 116.2306 112.2974 107.3068 104.6121 104.4848 103.1606 111.8597 103.785 112.0245 115.4601 106.8287 108.5574 110.257 104.4951 107.6353 110.7156 110.0776 110.4069 109.937 108.0748 117.1271 118.4601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 11 5 16 19 1 1 1 11 5 16 19 2 3 8 12 15 17 20 2 3 8 12 15 17 20 11 16 7 13 13 19 25 11 16 7 13 13 19 25 14 22 12 7 4 4 1 14 22 12 7 4 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.9183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.5712 170.2563 168.3334 178.8866 178.1023 172.1411 176.6193 179.1798 185.0642 179.702 166.1667 176.1573 187.4423 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 2 2 3 3 3 3 8 8 2 2 8 8 9 15 6 6 9 9 5 8 8 8 10 10 10 2 2 4 4 3 3 18 18 17 21 7 23 25 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 7 7 7 7 7 7 11 11 11 11 16 16 16 16 19 19 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 6 6 13 13 13 13 24 22 22 22 22 22 22 13 13 13 13 19 19 19 19 25 25 24 24 24 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 24 24 12 14 12 14 22 23 24 25 23 24 25 14 15 14 15 20 21 20 21 22 22 6 6 6 20 20 20 153.3763 -65.4632 -90.883 50.2776 -41.387 -150.4509 73.257 -35.8068 90.8192 -147.3491 -22.3139 99.5178 82.3775 -35.2866 -74.1559 32.6343 176.3185 -76.8913 78.2009 29.8796 150.6362 -89.9317 171.5732 -67.6703 51.7619 11.0658 119.9425 -99.0512 9.8255 16.5926 -96.8394 -109.646 136.922 -40.5598 74.0266 -89.1893 29.9072 150.1803 86.764 -31.641 -152.2082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 807.9625314836 25 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= 326 RedAO= T EigKep= 1.55D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 30 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00131 0.00223 0.00236 0.00369 0.00539 0.00568 0.00793 0.01046 0.01383 0.01592 0.01781 0.01972 0.02165 0.02253 0.02767 0.02860 0.03012 0.03328 0.03607 0.03747 0.04162 0.04675 0.04784 0.05306 0.05571 0.06076 0.06663 0.07068 0.07579 0.07792 0.07923 0.08114 0.08723 0.08894 0.09040 0.09286 0.09793 0.10409 0.10687 0.11211 0.11495 0.12257 0.12680 0.13127 0.13379 0.13852 0.14685 0.16901 0.18717 0.19616 0.34705 0.37291 0.39606 0.41274 0.42902 0.43851 0.45782 0.47063 0.47752 0.50408 0.52095 0.54333 0.55081 0.55126 0.55405 0.55574 0.55703 0.56008 -7.13741656e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.00870 1.92544 1.91331 2.70763 2.90152 1.82729 1.83728 1.81655 3.45291 3.48016 2.99856 1.81900 2.79431 1.88774 3.18193 1.83344 1.84919 1.87768 1.81675 3.15471 1.84422 1.81870 3.35085 2.65730 2.66348 2.68425 1.92388 1.80824 1.88938 1.85615 1.76454 2.21592 2.80228 2.08484 1.95679 1.94017 1.82404 1.79407 1.80859 1.77632 1.93115 1.81055 1.99456 2.12899 1.88006 1.88870 2.02236 1.83930 1.86994 1.93427 1.91860 1.92600 1.91341 1.90151 2.13756 2.04045 2.97697 3.06956 2.91471 2.84324 2.93314 3.06895 2.95465 3.07004 3.16868 3.23580 3.13348 2.83532 3.05641 3.15932 2.75730 -1.16748 -1.53825 0.82016 -0.83346 -2.69101 1.14937 -0.70819 1.49159 -2.48391 -0.44959 1.85809 2.24512 -0.09568 -1.46274 0.33660 2.78808 -1.69576 0.80305 0.55622 2.65836 -1.52181 2.94019 -1.24086 0.86216 0.46260 2.33288 -1.37944 0.49084 0.29152 -1.74771 -2.11062 2.13334 -0.87169 1.25917 -1.37816 0.69032 2.79189 1.75673 -0.29446 -2.40376 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00007 -0.00004 0.00004 0.00015 0.00015 -0.00000 0.00002 -0.00000 -0.00027 -0.00030 -0.00009 0.00000 -0.00014 -0.00007 0.00034 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00006 -0.00004 0.00017 0.00003 -0.00009 -0.00013 0.00011 0.00002 0.00045 -0.00003 -0.00046 -0.00012 0.00001 -0.00002 -0.00006 0.00053 -0.00000 -0.00011 0.00008 -0.00005 -0.00008 0.00010 0.00003 0.00010 0.00010 0.00002 0.00008 -0.00001 0.00005 -0.00002 -0.00000 -0.00010 0.00002 -0.00002 -0.00000 0.00012 -0.00001 -0.00031 0.00002 -0.00009 0.00003 -0.00023 0.00012 -0.00003 -0.00012 0.00004 0.00000 0.00004 -0.00025 -0.00037 -0.00037 -0.00050 0.00014 0.00002 0.00011 -0.00001 0.00055 0.00070 0.00066 0.00082 0.00056 0.00031 -0.00000 -0.00011 -0.00052 -0.00063 0.00004 0.00026 0.00028 0.00019 0.00008 0.00010 0.00001 -0.00023 -0.00037 -0.00023 -0.00037 -0.00051 -0.00065 -0.00064 -0.00078 0.00012 0.00031 -0.00038 -0.00030 -0.00037 0.00008 -0.00005 0.00003 0.00002 0.00003 0.00003 -0.00007 -0.00013 -0.00000 -0.00002 -0.00000 0.00007 0.00023 -0.00023 0.00000 0.00007 0.00003 -0.00018 0.00001 -0.00000 0.00001 -0.00000 -0.00003 -0.00000 0.00000 -0.00002 0.00001 -0.00011 0.00001 0.00007 0.00004 0.00004 -0.00000 -0.00001 -0.00008 -0.00010 0.00018 -0.00012 -0.00009 0.00009 -0.00015 0.00002 -0.00008 -0.00008 0.00005 -0.00013 -0.00005 0.00000 0.00004 -0.00010 -0.00001 0.00000 -0.00001 -0.00005 0.00001 -0.00001 0.00006 -0.00002 0.00009 -0.00012 0.00000 0.00017 0.00016 0.00011 0.00010 -0.00001 0.00021 -0.00003 -0.00012 -0.00000 0.00025 0.00003 -0.00002 0.00015 0.00004 0.00033 0.00021 -0.00010 -0.00009 0.00003 0.00004 0.00016 -0.00007 0.00006 -0.00018 -0.00009 0.00001 -0.00007 -0.00010 -0.00010 -0.00013 0.00003 -0.00015 -0.00014 -0.00011 -0.00009 -0.00009 -0.00006 -0.00032 -0.00030 -0.00040 -0.00039 -0.00009 -0.00008 0.00012 0.00013 0.00020 0.00010 0.00005 0.00005 0.00009 -0.00016 -0.00012 -0.00017 -0.00005 -0.00001 0.00007 0.00008 0.00002 -0.00001 -0.00000 -0.00000 -0.00021 -0.00007 -0.00032 0.00001 -0.00008 -0.00003 0.00017 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00008 -0.00003 0.00006 0.00005 -0.00001 -0.00008 0.00015 0.00002 0.00044 -0.00011 -0.00056 0.00006 -0.00011 -0.00011 0.00003 0.00038 0.00002 -0.00018 0.00000 -0.00001 -0.00021 0.00005 0.00004 0.00013 0.00000 0.00001 0.00008 -0.00003 -0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00007 -0.00012 0.00012 0.00016 -0.00015 0.00013 0.00001 0.00001 -0.00002 0.00009 -0.00016 -0.00012 0.00029 0.00003 0.00002 -0.00010 -0.00033 -0.00005 -0.00028 0.00004 -0.00008 0.00015 0.00003 0.00071 0.00063 0.00072 0.00064 0.00046 0.00032 -0.00007 -0.00021 -0.00061 -0.00075 0.00007 0.00012 0.00014 0.00008 -0.00001 0.00001 -0.00005 -0.00054 -0.00067 -0.00064 -0.00076 -0.00060 -0.00072 -0.00052 -0.00065 0.00032 0.00041 -0.00032 -0.00025 -0.00028 -0.00008 -0.00017 -0.00013 2.00865 1.92543 1.91338 2.70771 2.90155 1.82728 1.83727 1.81655 3.45270 3.48009 2.99824 1.81901 2.79424 1.88771 3.18209 1.83343 1.84920 1.87768 1.81674 3.15468 1.84422 1.81870 3.35077 2.65726 2.66354 2.68430 1.92386 1.80815 1.88953 1.85617 1.76498 2.21581 2.80172 2.08490 1.95668 1.94006 1.82407 1.79445 1.80861 1.77614 1.93116 1.81055 1.99435 2.12904 1.88010 1.88883 2.02236 1.83931 1.87002 1.93425 1.91860 1.92599 1.91340 1.90148 2.13757 2.04052 2.97685 3.06968 2.91487 2.84310 2.93327 3.06896 2.95466 3.07002 3.16877 3.23564 3.13336 2.83561 3.05644 3.15934 2.75720 -1.16781 -1.53829 0.81988 -0.83341 -2.69109 1.14951 -0.70816 1.49231 -2.48328 -0.44887 1.85873 2.24559 -0.09536 -1.46281 0.33639 2.78746 -1.69652 0.80313 0.55634 2.65850 -1.52173 2.94018 -1.24084 0.86211 0.46206 2.33221 -1.38008 0.49008 0.29092 -1.74843 -2.11114 2.13269 -0.87137 1.25958 -1.37848 0.69008 2.79161 1.75665 -0.29463 -2.40390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001593 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.271895e-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 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 20 22 22 22 2 3 8 11 16 11 6 9 15 24 8 10 22 12 13 14 15 17 18 19 20 21 25 23 24 25 1.063 1.0189 1.0125 1.4328 1.5354 0.967 0.9722 0.9613 1.8272 1.8416 1.5868 0.9626 1.4787 0.9989 1.6838 0.9702 0.9785 0.9936 0.9614 1.6694 0.9759 0.9624 1.7732 1.4062 1.4095 1.4204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 5 8 8 10 2 2 4 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 6 20 1 1 1 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 25 3 8 8 9 15 15 24 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 110.23 103.6043 108.2537 106.3494 101.1007 126.9627 160.559 119.4525 112.1159 111.1638 104.5096 102.7926 103.6249 101.7758 110.6469 103.7371 114.2798 121.9823 107.7197 108.2144 115.8724 105.384 107.1397 110.8257 109.9275 110.3518 109.6301 108.9487 122.4732 116.9089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 11 5 16 19 1 1 1 11 5 16 2 3 8 12 15 17 20 2 3 8 12 15 17 11 16 7 13 13 19 25 11 16 7 13 13 19 14 22 12 7 4 4 1 14 22 12 7 4 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.5677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8729 167.0007 162.9058 168.0565 175.8382 169.2889 175.9004 181.5521 185.3977 179.5352 162.4521 175.1191 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 2 2 3 3 3 3 8 8 2 2 8 8 9 15 6 6 9 9 5 8 8 8 10 10 10 2 2 4 4 3 3 18 18 17 21 7 23 25 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 7 7 7 7 7 7 11 11 11 11 16 16 16 16 19 19 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 6 6 13 13 13 13 24 22 22 22 22 22 22 13 13 13 13 19 19 19 19 25 25 24 24 24 25 25 10 22 10 22 4 12 4 12 17 18 17 18 24 24 12 14 12 14 22 23 24 25 23 24 25 14 15 14 15 20 21 20 21 22 22 6 6 6 20 20 157.9815 -66.8914 -88.1351 46.9919 -47.7535 -154.1834 65.8539 -40.5761 85.462 -142.3174 -25.7597 106.4609 128.6359 -5.4821 -83.8088 19.286 159.7451 -97.1601 46.0116 31.869 152.313 -87.193 168.4603 -71.0958 49.3982 26.5052 133.6644 -79.0361 28.1232 16.7027 -100.1363 -120.9294 122.2316 -49.9444 72.1451 -78.9626 39.5527 159.9636 100.653 -16.8713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0255729546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5019,1.937,1.15;1.3971,1.3745,1.211;.5044,2.5446,.32;2.6345,.1125,.4034;.861,-3.6522,.7557;.2302,-3.2165,.1663;-1.1107,.0088,.7813;-.2294,1.2399,1.0289;.3779,-4.3808,1.1496;-2.0366,.0419,1.0341;2.4733,.4427,1.293;2.0917,-.3416,1.7862;1.1856,-1.5275,2.4453;.2874,-1.1938,2.3536;1.1905,-2.3397,1.895;.4525,3.3637,-.9216;.0286,2.8716,-1.6759;-.0072,4.2021,-.8437;-.7189,1.9942,-2.8342;-1.19,1.2571,-2.4086;-.07,1.5697,-3.4004;-.9056,-.6918,-.4975;.423,-.5176,-.8646;-1.2023,-2.0559,-.3688;-1.7548,-.15,-1.4895; 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0.8912792 0.5365978 0.3996638 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.43D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -7.76040977e-01 3.89847909e-02 5.56914380e-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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001205909 0.001255336 0.000719066 -0.001653410 0.001449089 -0.000326477 0.000175221 -0.001645771 0.002385281 0.000576234 -0.000996683 -0.002611467 0.003954562 0.001558646 0.001522558 -0.004206449 0.002168185 -0.003431403 0.001368127 0.000923327 0.004493510 -0.000179877 -0.000828628 -0.000675602 -0.001387363 -0.003508258 0.000684474 -0.001632899 -0.000712846 -0.000482920 0.001502534 0.000234008 0.001544028 0.001118311 -0.000043452 -0.000213207 0.002063629 0.000760802 0.001846164 -0.004369807 0.001367567 -0.000901438 0.000252940 -0.002056537 -0.000346654 0.001244110 0.000128744 0.000247027 -0.000971619 0.000201051 -0.001194610 -0.000538769 0.003325581 -0.000426415 0.000853343 0.002319746 0.000412035 -0.002227017 -0.003552751 0.001363585 0.001466796 -0.001193130 -0.002992798 -0.003981689 -0.000784102 0.001955723 0.009162397 0.002713122 -0.001041041 0.000436276 -0.007876646 0.002231992 -0.004231491 0.004793601 -0.004761412 0.009162397 0.002475282 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.027661629106 -860.027661986572 -0.000000357466 -860.027661981115 0.000000005457 -860.027661994908 -0.000000013793 -860.027661995041 -0.000000000134 -860.027661995041 -0.000000000000 -860.027661995 6 8.574110963526e+02 -3.666377379417e+03 1.135934157302e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT11350.700S Tue Apr 25 04:04:41 2023 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.733613 0.488435 0.522930 0.260116 -0.613158 0.318503 -0.835197 0.457501 0.269206 0.297193 -0.607149 0.413650 -0.654122 0.270437 0.414320 -0.719143 0.452828 0.285148 -0.598908 0.316741 0.262625 0.914806 -0.399566 -0.393022 -0.390562 -0.00000 -24.65070 -24.64790 -24.64716 -19.19261 -19.15819 -19.14992 -19.14972 -19.14870 -19.13659 -19.12368 -6.86516 -1.20536 -1.16215 -1.16112 -1.10007 -1.05136 -1.04143 -1.03356 -1.03095 -1.02732 -1.00881 -0.60711 -0.58928 -0.58765 -0.57451 -0.56385 -0.55586 -0.55296 -0.53934 -0.52670 -0.50979 -0.50451 -0.46873 -0.44514 -0.43743 -0.43466 -0.42085 -0.41840 -0.41421 -0.40663 -0.39871 -0.39029 -0.38450 -0.37564 -0.37428 -0.35914 -0.34778 -0.34557 -0.34378 -0.32923 -0.31990 -0.02117 0.00078 0.01293 0.02445 0.03635 0.06247 0.07822 0.08530 0.08825 0.09448 0.11329 0.11733 0.12201 0.12808 0.13764 0.14153 0.14986 0.15669 0.16143 0.16559 0.17229 0.17478 0.18284 0.19543 0.19931 0.20636 0.20964 0.21612 0.21725 0.22611 0.23549 0.23725 0.24486 0.24599 0.25145 0.26263 0.26579 0.27431 0.27953 0.28574 0.28697 0.29060 0.30061 0.30261 0.31129 0.31879 0.32754 0.33442 0.34727 0.36377 0.36550 0.37340 0.38419 0.39439 0.43018 0.43699 0.45070 0.45761 0.47514 0.47928 0.48492 0.49225 0.49720 0.50935 0.51062 0.53438 0.54012 0.54535 0.55143 0.57077 0.58019 0.59028 0.60288 0.60589 0.62140 0.62955 0.63983 0.65162 0.68409 0.75813 0.91875 0.92922 0.93190 0.94833 0.96231 0.96833 0.97143 0.97898 0.98536 0.99886 1.00191 1.00748 1.02554 1.04137 1.04949 1.05972 1.06744 1.07793 1.08480 1.10207 1.11397 1.13707 1.18842 1.21170 1.22436 1.23814 1.24296 1.25521 1.27174 1.28182 1.30432 1.31309 1.32827 1.33952 1.35142 1.35946 1.36200 1.38334 1.38516 1.39591 1.40484 1.40611 1.41693 1.43622 1.44848 1.46467 1.47283 1.48619 1.49020 1.50373 1.52096 1.54064 1.55380 1.56776 1.57801 1.59715 1.63610 1.64238 1.65438 1.67655 1.69479 1.72160 1.72237 1.73536 1.75151 1.76531 1.81146 1.82514 1.87235 1.92266 1.98119 1.99679 2.00504 2.01496 2.02821 2.06623 2.10515 2.12098 2.15840 2.20725 2.23603 2.26823 2.27658 2.30109 2.30466 2.34527 2.37110 2.37349 2.41666 2.45015 2.46564 2.48600 2.54291 2.60615 2.63799 2.66194 2.67972 2.68583 2.70906 2.71532 2.76839 2.78149 2.83162 2.89869 3.06056 3.08197 3.08716 3.10270 3.11431 3.11663 3.13855 3.15692 3.16364 3.17039 3.18451 3.19296 3.20395 3.25503 3.26534 3.29041 3.30848 3.31505 3.32788 3.35661 3.49167 3.51038 3.65641 3.66726 3.69488 3.71309 3.72202 3.78013 3.80141 3.81107 3.81950 3.82880 3.83223 3.84515 3.86336 3.87722 3.88672 3.89448 3.90405 3.90869 3.91639 3.92831 3.96139 3.96573 4.08792 4.22924 4.24778 4.35714 4.64417 4.66524 4.93469 4.96708 4.97801 4.99116 5.03009 5.05881 5.13124 5.29489 5.33991 5.36384 5.37124 5.39328 5.43305 5.53823 5.61119 5.62906 5.63740 5.65032 5.68867 5.70391 5.77525 6.33019 6.34356 6.38426 6.40524 6.44504 6.49310 6.49650 6.60881 6.68160 14.54507 49.84878 49.86921 49.86969 49.90033 49.90785 49.92976 49.96276 66.82470 66.84928 66.86079 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.669419 0.466800 0.512033 0.262404 -0.620054 0.307048 -0.833536 0.421805 0.279972 0.301350 -0.566027 0.383450 -0.648837 0.293693 0.381149 -0.723961 0.443713 0.293388 -0.603171 0.313680 0.266087 0.922858 -0.426055 -0.377523 -0.380847 -0.00000 -8.14130405e-01 -2.04599769e-01 3.49588611e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0693 -0.5200 0.8886 2.3113 -54.2067 -78.8269 -61.5405 -10.5782 0.5515 2.8963 10.6513 -13.9689 3.3176 -10.5782 0.5515 2.8963 0.7945 -21.5850 6.1082 -5.5549 -13.8609 -2.4268 -14.7746 -15.6478 -6.0595 -13.2234 -1399.7246 -1087.2391 -263.2177 -265.0430 -68.9308 -42.1149 34.8594 39.9429 -5.7669 -466.4433 -362.0501 -221.7209 38.8846 -5.7688 14.8549 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.027662 8.628E-9 1.165E-5 -6.1744037,10.3952017,-4.2207981,-0.6605533,-8.140438,-2.5062688 C01 [X(B1F3H14O7)] -0.5126453 0.689443 -0.2979005 -0.000001182 0.000004719 -0.000001184 0.000012169 -0.000008563 -0.000002364 -0.000002294 0.000007461 -0.000009435 0.000000002 -0.000002871 0.000001025 -0.000015981 0.000033658 0.000011207 0.000009448 -0.000034540 -0.000019350 0.000007354 0.000020474 0.000025113 -0.000005330 -0.000024163 -0.000008355 0.000001430 0.000001609 -0.000000198 -0.000005945 -0.000010653 -0.000011194 -0.000005166 0.000011279 0.000003000 -0.000009109 0.000001479 -0.000002204 0.000001768 -0.000015749 0.000007640 0.000008539 0.000014056 -0.000006502 0.000001549 -0.000009383 0.000001148 0.000001526 0.000010210 0.000005675 -0.000002085 -0.000007380 0.000003975 0.000003025 -0.000003774 -0.000000087 0.000001328 0.000000010 0.000002585 -0.000005130 -0.000001207 -0.000001286 0.000000862 0.000001834 0.000000197 -0.000008979 -0.000038948 0.000005149 0.000001663 -0.000000580 -0.000007778 0.000005325 0.000035873 0.000004602 0.000005214 0.000015151 -0.000001379 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.519,1.947,1.203;1.4091,1.3661,1.1943;.4868,2.5548,.3858;2.4167,.0156,.2761;.8688,-3.6222,.7889;.189,-3.2246,.2188;-1.0712,-.0637,.9058;-.2166,1.2569,1.1141;.5971,-4.5318,.94;-2.0021,-.0685,1.1505;2.4505,.3823,1.1702;2.077,-.3491,1.7388;1.023,-1.4365,2.475;.1592,-1.0981,2.191;1.0802,-2.3151,2.0482;.4293,3.3739,-.9116;.0367,2.8881,-1.6844;.0932,4.2744,-.9307;-.6706,1.9406,-2.8628;-1.1268,1.1978,-2.4239;-.0673,1.5334,-3.4925;-.8687,-.652,-.4357;.4531,-.3641,-.8192;-1.0789,-2.0454,-.4087;-1.7726,-.0671,-1.3623; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF80 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.519,1.947,1.203;1.4091,1.3661,1.1943;.4868,2.5548,.3858;2.4167,.0156,.2761;.8688,-3.6222,.7889;.189,-3.2246,.2188;-1.0712,-.0637,.9058;-.2166,1.2569,1.1141;.5971,-4.5318,.94;-2.0021,-.0685,1.1505;2.4505,.3823,1.1702;2.077,-.3491,1.7388;1.023,-1.4365,2.475;.1592,-1.0981,2.191;1.0802,-2.3152,2.0482;.4293,3.3739,-.9116;.0367,2.8881,-1.6844;.0932,4.2744,-.9307;-.6706,1.9406,-2.8628;-1.1268,1.1978,-2.4239;-.0673,1.5334,-3.4925;-.8687,-.652,-.4357;.4531,-.3641,-.8192;-1.0789,-2.0454,-.4087;-1.7726,-.0671,-1.3623; Optimization 7H2O-BF3/ CONF80 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF80/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 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 20 22 22 22 2 3 8 11 16 11 6 9 15 24 8 10 22 12 13 14 15 17 18 19 20 21 25 23 24 25 1.063 1.0189 1.0125 1.4328 1.5354 0.967 0.9722 0.9613 1.8272 1.8416 1.5868 0.9626 1.4787 0.9989 1.6838 0.9702 0.9785 0.9936 0.9614 1.6694 0.9759 0.9624 1.7732 1.4062 1.4095 1.4204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 5 8 8 10 2 2 4 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 6 20 1 1 1 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 25 3 8 8 9 15 15 24 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 110.23 103.6043 108.2537 106.3494 101.1007 126.9627 160.559 119.4525 112.1159 111.1638 104.5096 102.7926 103.6249 101.7758 110.6469 103.7371 114.2798 121.9823 107.7197 108.2144 115.8724 105.384 107.1397 110.8257 109.9275 110.3518 109.6301 108.9487 122.4732 116.9089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 11 5 16 19 1 1 1 11 5 16 19 2 3 8 12 15 17 20 2 3 8 12 15 17 20 11 16 7 13 13 19 25 11 16 7 13 13 19 25 14 22 12 7 4 4 1 14 22 12 7 4 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.5677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.8729 167.0007 162.9058 168.0565 175.8382 169.2889 175.9004 181.5521 185.3977 179.5352 162.4521 175.1191 181.0156 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 2 2 3 3 3 3 8 8 2 2 8 8 9 15 6 6 9 9 5 8 8 8 10 10 10 2 2 4 4 3 3 18 18 17 21 7 23 25 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 7 7 7 7 7 7 11 11 11 11 16 16 16 16 19 19 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 6 6 13 13 13 13 24 22 22 22 22 22 22 13 13 13 13 19 19 19 19 25 25 24 24 24 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 24 24 12 14 12 14 22 23 24 25 23 24 25 14 15 14 15 20 21 20 21 22 22 6 6 6 20 20 20 157.9815 -66.8914 -88.1351 46.9919 -47.7535 -154.1834 65.8539 -40.5761 85.462 -142.3174 -25.7597 106.4609 128.6359 -5.4821 -83.8088 19.286 159.7451 -97.1601 46.0116 31.869 152.313 -87.193 168.4603 -71.0958 49.3982 26.5052 133.6644 -79.0361 28.1232 16.7027 -100.1363 -120.9294 122.2316 -49.9444 72.1451 -78.9626 39.5527 159.9636 100.653 -16.8713 -137.7256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00060 0.00116 0.00127 0.00203 0.00238 0.00308 0.00352 0.00462 0.00508 0.00768 0.00843 0.00877 0.00939 0.01116 0.01296 0.01365 0.01432 0.01559 0.01574 0.01712 0.01839 0.01910 0.02016 0.02137 0.02263 0.02478 0.02648 0.02742 0.02929 0.03315 0.03410 0.03519 0.03790 0.04154 0.04563 0.05117 0.05719 0.06031 0.06649 0.06757 0.07001 0.07197 0.07304 0.07505 0.08423 0.09364 0.10003 0.11076 0.13910 0.16073 0.23594 0.24431 0.26467 0.30560 0.36353 0.37109 0.38257 0.41306 0.42886 0.47456 0.48398 0.49884 0.50149 0.52233 0.53661 0.53941 0.54273 0.54291 Angle between quadratic step and forces= 61.07 degrees. 1 2 0.00053448 0.00000087 0.00000124 0.00000023 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 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 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 2.00870 1.92544 1.91331 2.70763 2.90152 1.82729 1.83728 1.81655 3.45291 3.48016 2.99856 1.81900 2.79431 1.88774 3.18193 1.83344 1.84919 1.87768 1.81675 3.15471 1.84422 1.81870 3.35085 2.65730 2.66348 2.68425 1.92388 1.80824 1.88938 1.85615 1.76454 2.21592 2.80228 2.08484 1.95679 1.94017 1.82404 1.79407 1.80859 1.77632 1.93115 1.81055 1.99456 2.12899 1.88006 1.88870 2.02236 1.83930 1.86994 1.93427 1.91860 1.92600 1.91341 1.90151 2.13756 2.04045 2.97697 3.06956 2.91471 2.84324 2.93314 3.06895 2.95465 3.07004 3.16868 3.23580 3.13348 2.83532 3.05641 3.15932 2.75730 -1.16748 -1.53825 0.82016 -0.83346 -2.69101 1.14937 -0.70819 1.49159 -2.48391 -0.44959 1.85809 2.24512 -0.09568 -1.46274 0.33660 2.78808 -1.69576 0.80305 0.55622 2.65836 -1.52181 2.94019 -1.24086 0.86216 0.46260 2.33288 -1.37944 0.49084 0.29152 -1.74771 -2.11062 2.13334 -0.87169 1.25917 -1.37816 0.69032 2.79189 1.75673 -0.29446 -2.40376 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00003 0.00003 0.00009 -0.00014 -0.00016 -0.00001 -0.00006 -0.00001 -0.00061 0.00128 -0.00054 0.00001 0.00010 0.00004 -0.00016 0.00002 0.00001 0.00001 -0.00001 -0.00012 0.00001 -0.00000 -0.00043 -0.00001 -0.00021 0.00010 0.00014 -0.00001 0.00026 0.00009 0.00180 0.00002 -0.00213 0.00026 -0.00045 -0.00023 0.00011 0.00013 -0.00002 -0.00077 0.00008 -0.00010 -0.00039 0.00004 0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00003 -0.00015 0.00008 -0.00008 0.00008 -0.00020 0.00054 -0.00014 0.00017 -0.00004 0.00018 0.00035 -0.00001 -0.00033 0.00015 0.00017 -0.00037 -0.00011 0.00036 0.00009 -0.00011 -0.00019 -0.00068 0.00012 -0.00038 -0.00014 -0.00018 0.00022 0.00018 0.00042 0.00007 0.00022 -0.00014 0.00226 0.00110 0.00012 -0.00064 -0.00208 -0.00284 -0.00116 0.00091 0.00105 0.00107 0.00061 0.00075 0.00077 -0.00066 -0.00109 -0.00083 -0.00126 0.00004 0.00002 0.00032 0.00030 -0.00080 -0.00086 -0.00023 -0.00012 -0.00012 0.00058 0.00068 0.00058 0.00003 0.00003 0.00009 -0.00014 -0.00016 -0.00001 -0.00006 -0.00001 -0.00061 0.00128 -0.00054 0.00001 0.00010 0.00004 -0.00015 0.00002 0.00001 0.00001 -0.00001 -0.00012 0.00001 -0.00000 -0.00043 -0.00001 -0.00021 0.00010 0.00014 -0.00001 0.00026 0.00008 0.00180 0.00002 -0.00213 0.00026 -0.00045 -0.00023 0.00011 0.00013 -0.00002 -0.00077 0.00008 -0.00010 -0.00039 0.00004 0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00003 -0.00015 0.00008 -0.00008 0.00008 -0.00020 0.00054 -0.00014 0.00017 -0.00004 0.00018 0.00035 -0.00001 -0.00033 0.00015 0.00017 -0.00037 -0.00011 0.00036 0.00009 -0.00011 -0.00019 -0.00068 0.00012 -0.00038 -0.00014 -0.00018 0.00022 0.00018 0.00042 0.00007 0.00022 -0.00014 0.00226 0.00110 0.00012 -0.00064 -0.00208 -0.00284 -0.00116 0.00091 0.00105 0.00107 0.00061 0.00075 0.00077 -0.00066 -0.00109 -0.00083 -0.00126 0.00004 0.00002 0.00032 0.00030 -0.00080 -0.00086 -0.00023 -0.00012 -0.00012 0.00058 0.00068 0.00058 2.00873 1.92547 1.91340 2.70749 2.90136 1.82728 1.83722 1.81655 3.45230 3.48143 2.99801 1.81901 2.79442 1.88778 3.18177 1.83346 1.84920 1.87770 1.81674 3.15458 1.84423 1.81869 3.35043 2.65729 2.66326 2.68435 1.92402 1.80822 1.88964 1.85623 1.76634 2.21594 2.80016 2.08510 1.95635 1.93995 1.82415 1.79420 1.80858 1.77555 1.93123 1.81046 1.99416 2.12904 1.88007 1.88867 2.02234 1.83933 1.86997 1.93430 1.91845 1.92608 1.91333 1.90159 2.13736 2.04099 2.97683 3.06973 2.91467 2.84342 2.93349 3.06895 2.95432 3.07019 3.16885 3.23543 3.13337 2.83568 3.05650 3.15921 2.75711 -1.16815 -1.53813 0.81979 -0.83360 -2.69119 1.14959 -0.70801 1.49202 -2.48384 -0.44937 1.85796 2.24738 -0.09458 -1.46261 0.33597 2.78600 -1.69860 0.80190 0.55713 2.65941 -1.52074 2.94080 -1.24010 0.86293 0.46194 2.33179 -1.38027 0.48958 0.29155 -1.74769 -2.11030 2.13364 -0.87250 1.25831 -1.37839 0.69020 2.79177 1.75731 -0.29378 -2.40318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001766 0.000534 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.108742e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 16 16 17 19 19 20 22 22 22 2 3 8 11 16 11 6 9 15 24 8 10 22 12 13 14 15 17 18 19 20 21 25 23 24 25 1.063 1.0189 1.0125 1.4328 1.5354 0.967 0.9722 0.9613 1.8272 1.8416 1.5868 0.9626 1.4787 0.9989 1.6838 0.9702 0.9785 0.9936 0.9614 1.6694 0.9759 0.9624 1.7732 1.4062 1.4095 1.4204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 5 8 8 10 2 2 4 12 12 14 3 3 17 17 17 20 7 7 7 23 23 24 6 20 1 1 1 5 5 5 6 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 24 25 3 8 8 9 15 15 24 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 110.23 103.6043 108.2537 106.3494 101.1007 126.9627 160.559 119.4525 112.1159 111.1638 104.5096 102.7926 103.6249 101.7758 110.6469 103.7371 114.2798 121.9823 107.7197 108.2144 115.8724 105.384 107.1397 110.8257 109.9275 110.3518 109.6301 108.9487 122.4732 116.9089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 11 5 16 19 1 1 1 11 5 16 2 3 8 12 15 17 20 2 3 8 12 15 17 11 16 7 13 13 19 25 11 16 7 13 13 19 14 22 12 7 4 4 1 14 22 12 7 4 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.5677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8729 167.0007 162.9058 168.0565 175.8382 169.2889 175.9004 181.5521 185.3977 179.5352 162.4521 175.1191 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 2 2 3 3 3 3 8 8 2 2 8 8 9 15 6 6 9 9 5 8 8 8 10 10 10 2 2 4 4 3 3 18 18 17 21 7 23 25 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 7 7 7 7 7 7 11 11 11 11 16 16 16 16 19 19 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 6 6 13 13 13 13 24 22 22 22 22 22 22 13 13 13 13 19 19 19 19 25 25 24 24 24 25 25 10 22 10 22 4 12 4 12 17 18 17 18 24 24 12 14 12 14 22 23 24 25 23 24 25 14 15 14 15 20 21 20 21 22 22 6 6 6 20 20 157.9815 -66.8914 -88.1351 46.9919 -47.7535 -154.1834 65.8539 -40.5761 85.462 -142.3174 -25.7597 106.4609 128.6359 -5.4821 -83.8088 19.286 159.7451 -97.1601 46.0116 31.869 152.313 -87.193 168.4603 -71.0958 49.3982 26.5052 133.6644 -79.0361 28.1232 16.7027 -100.1363 -120.9294 122.2316 -49.9444 72.1451 -78.9626 39.5527 159.9636 100.653 -16.8713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.0305804059 25 25 25 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) -0.0261166381 0.000000 1.062959 0.000000 1.018901 1.707939 0.000000 2.861979 1.918909 3.191206 0.000000 5.595484 5.033832 6.201840 3.986588 0.000000 5.274741 4.849237 5.789428 3.932589 0.972246 0.000000 2.580670 2.877446 3.090966 3.545214 4.054606 3.471491 0.000000 1.012481 1.631346 1.646067 3.029442 5.008924 4.588041 1.586769 0.000000 6.484612 5.959009 7.109052 4.942785 0.961279 1.547736 4.769521 5.848233 0.000000 3.228176 3.700944 3.696118 4.505346 4.582688 3.953437 0.962573 2.224054 5.169233 0.000000 2.486004 1.432815 3.031627 0.966960 4.322432 4.362304 3.559700 2.807412 5.257098 4.475487 0.000000 2.826095 1.919558 3.576559 1.545313 3.615914 3.760762 3.269040 2.868834 4.508107 4.130898 0.998948 0.000000 3.649656 3.105473 4.536753 2.981003 2.764778 2.997284 2.955151 3.262378 3.481230 3.574550 2.654889 1.683802 0.000000 3.221508 2.937365 4.087698 3.162872 2.973272 2.900474 2.058114 2.616686 3.680674 2.610418 2.912705 2.107914 0.970214 0.000000 4.381241 3.793327 5.179919 3.218612 1.827202 2.228901 3.317004 3.913287 2.524880 3.918381 3.150455 2.225919 0.978548 1.532898 0.000000 2.552528 3.070132 1.535420 4.079013 7.213154 6.698897 4.167860 3.000334 8.121344 4.691908 4.167545 4.858007 5.912782 5.449538 6.445848 0.000000 3.074924 3.533627 2.144638 4.214142 7.013800 6.403930 4.080384 3.249076 7.890274 4.575488 4.500422 5.134254 6.080743 5.560895 6.488053 0.993628 0.000000 3.186042 3.834745 2.201238 4.999226 8.118794 7.587204 4.852616 3.658225 9.016816 5.251979 5.011871 5.695510 6.714004 6.213972 7.298661 0.961382 1.578935 0.000000 4.236279 4.595146 3.502951 4.805191 6.830030 6.075706 4.287186 4.060746 7.613158 4.681465 5.332420 5.828127 6.539543 5.955140 6.730127 2.659231 1.669398 3.124632 0.000000 4.052713 4.421630 3.512814 4.609180 6.126788 5.317259 3.561117 3.653750 6.864161 3.891824 5.136158 5.475944 5.963338 5.312555 6.100155 3.073079 2.181236 3.630918 0.975917 0.000000 4.749977 4.916652 4.048647 4.761942 6.766592 6.039675 4.785728 4.617306 7.541544 5.278904 5.422611 5.958872 6.754269 6.267251 6.843036 3.208592 2.261706 3.755206 0.962412 1.541747 0.000000 3.371287 3.452262 3.577084 3.427331 3.652476 2.857512 1.478687 2.543827 4.369675 2.034900 3.829624 3.673872 3.558983 2.855748 3.568452 4.256621 3.861524 5.043795 3.556931 2.727948 3.842179 0.000000 3.071604 2.821642 3.157991 2.280248 3.657047 3.054453 2.321511 2.610360 4.526072 3.161548 2.916215 3.029931 3.510949 3.112348 3.524456 3.739183 3.390978 4.653785 3.278828 2.740639 3.319298 1.406181 0.000000 4.592371 4.516436 4.923839 4.115343 2.777348 1.841619 2.378025 3.737363 3.287820 2.681667 4.565451 4.177135 3.620016 3.031304 3.281805 5.647668 5.216483 6.448776 4.698702 3.818691 4.831272 1.409452 2.311380 0.000000 3.986012 4.325892 3.877476 4.499059 4.923733 4.039475 2.374014 3.210396 5.554231 2.523191 4.944694 4.951315 4.941217 4.173835 4.982292 4.109931 3.480021 4.745122 2.738025 1.773194 3.163453 1.420446 2.310206 2.303137 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.076,1.9239,.8142;-.4465,2.2225,.0114;-1.9947,1.6592,.4619;.4407,1.6769,-1.6002;3.6247,-.606,-.8629;2.912,-1.2189,-.6144;.3043,-.1699,1.4228;-.6234,1.0934,1.1755;4.4482,-1.0894,-.7523;.2898,-.6072,2.2803;.5481,2.427,-.9995;1.3988,2.2226,-.5175;2.5401,1.5339,.5113;1.9874,.9587,1.0635;3.1116,.9076,.0227;-3.3273,1.1695,-.1228;-3.3255,.2155,-.4008;-4.1682,1.3472,.3079;-3.1586,-1.4005,-.785;-2.3711,-1.7443,-.3222;-3.0143,-1.5981,-1.7158;.2129,-1.152,.3212;-.0281,-.4283,-.8602;1.4077,-1.8911,.2083;-.8631,-2.0482,.5596; 0.8912792 0.5365978 0.3996638 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= 326 RedAO= T EigKep= 1.43D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.027661995038 -860.027661995 1 8.574111029400e+02 -3.666377388258e+03 1.135934159555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.61D+01 8.79D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.75D+00 1.90D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.31D-02 1.59D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.03D-04 9.65D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.84D-07 3.96D-05. 57 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.81D-10 1.21D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.40D-13 3.77D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.28D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 437 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.844 -1.513 73.711 -0.287 0.117 67.764 92.862 -2.020 86.758 -0.768 -0.859 86.338 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3929.500S Tue Apr 25 04:13:01 2023 -24.65070 -24.64790 -24.64716 -19.19261 -19.15819 -19.14992 -19.14972 -19.14870 -19.13659 -19.12368 -6.86516 -1.20536 -1.16215 -1.16112 -1.10007 -1.05136 -1.04143 -1.03356 -1.03095 -1.02732 -1.00881 -0.60711 -0.58928 -0.58765 -0.57451 -0.56385 -0.55586 -0.55296 -0.53934 -0.52670 -0.50979 -0.50451 -0.46873 -0.44514 -0.43743 -0.43466 -0.42085 -0.41840 -0.41421 -0.40663 -0.39871 -0.39029 -0.38450 -0.37564 -0.37428 -0.35914 -0.34778 -0.34557 -0.34378 -0.32923 -0.31990 -0.02117 0.00078 0.01293 0.02445 0.03635 0.06247 0.07822 0.08530 0.08825 0.09448 0.11329 0.11733 0.12201 0.12808 0.13764 0.14153 0.14986 0.15669 0.16143 0.16559 0.17229 0.17478 0.18284 0.19543 0.19931 0.20636 0.20964 0.21612 0.21725 0.22611 0.23549 0.23725 0.24486 0.24599 0.25145 0.26263 0.26579 0.27431 0.27953 0.28574 0.28697 0.29060 0.30061 0.30261 0.31129 0.31879 0.32754 0.33442 0.34727 0.36377 0.36550 0.37340 0.38419 0.39439 0.43018 0.43699 0.45070 0.45761 0.47514 0.47928 0.48492 0.49225 0.49720 0.50935 0.51062 0.53438 0.54012 0.54535 0.55143 0.57077 0.58019 0.59028 0.60288 0.60589 0.62140 0.62955 0.63983 0.65162 0.68409 0.75813 0.91875 0.92922 0.93190 0.94833 0.96231 0.96833 0.97143 0.97898 0.98536 0.99886 1.00191 1.00748 1.02554 1.04137 1.04949 1.05972 1.06744 1.07793 1.08480 1.10207 1.11397 1.13707 1.18842 1.21170 1.22436 1.23814 1.24296 1.25521 1.27174 1.28182 1.30432 1.31309 1.32827 1.33952 1.35142 1.35946 1.36200 1.38334 1.38516 1.39591 1.40484 1.40611 1.41693 1.43622 1.44848 1.46467 1.47283 1.48619 1.49020 1.50373 1.52096 1.54064 1.55380 1.56776 1.57801 1.59715 1.63610 1.64238 1.65438 1.67655 1.69479 1.72160 1.72237 1.73536 1.75151 1.76531 1.81146 1.82514 1.87235 1.92266 1.98119 1.99679 2.00504 2.01496 2.02821 2.06623 2.10515 2.12098 2.15840 2.20725 2.23603 2.26823 2.27658 2.30109 2.30466 2.34527 2.37110 2.37349 2.41666 2.45015 2.46564 2.48600 2.54291 2.60615 2.63799 2.66194 2.67972 2.68583 2.70906 2.71532 2.76839 2.78149 2.83162 2.89869 3.06056 3.08197 3.08716 3.10270 3.11431 3.11663 3.13855 3.15692 3.16364 3.17039 3.18451 3.19296 3.20395 3.25503 3.26534 3.29041 3.30848 3.31505 3.32788 3.35661 3.49166 3.51038 3.65641 3.66726 3.69488 3.71309 3.72202 3.78013 3.80141 3.81107 3.81950 3.82880 3.83223 3.84515 3.86336 3.87722 3.88672 3.89448 3.90405 3.90869 3.91639 3.92831 3.96139 3.96573 4.08792 4.22924 4.24778 4.35714 4.64417 4.66524 4.93469 4.96708 4.97801 4.99116 5.03009 5.05881 5.13124 5.29489 5.33991 5.36384 5.37124 5.39328 5.43305 5.53823 5.61119 5.62906 5.63740 5.65032 5.68867 5.70391 5.77525 6.33019 6.34356 6.38426 6.40524 6.44504 6.49310 6.49650 6.60881 6.68160 14.54507 49.84878 49.86921 49.86969 49.90033 49.90785 49.92976 49.96276 66.82470 66.84928 66.86079 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.669419 0.466800 0.512033 0.262404 -0.620054 0.307048 -0.833537 0.421805 0.279972 0.301350 -0.566027 0.383450 -0.648837 0.293693 0.381149 -0.723962 0.443713 0.293388 -0.603171 0.313680 0.266087 0.922858 -0.426055 -0.377523 -0.380846 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.731220 -0.033034 -0.532186 0.079827 0.026005 0.013139 -0.023404 0.922858 -0.426055 -0.377523 -0.380846 0.00000 -8.14130559e-01 -2.04600218e-01 3.49589014e-01 8.38444274e+01 -1.51343517e+00 7.37113810e+01 -2.87224750e-01 1.16534030e-01 6.77642438e+01 -7.0570 -2.5572 -0.0004 0.0006 0.0008 3.2040 27.3335 36.3452 47.6638 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3273 36.3437 47.6497 61.8891 68.7688 74.3901 86.6382 101.1701 121.0007 129.6911 157.2164 193.7033 206.8733 218.5747 227.5719 239.3351 260.1248 293.0573 302.4541 311.0742 345.4193 358.6001 374.1755 395.5688 400.0210 419.8193 443.9276 495.2399 498.0570 511.8995 525.5064 534.6430 606.5982 625.3297 632.1285 684.8640 744.4428 816.7911 823.4535 892.8187 962.0540 992.2596 1004.3143 1033.9069 1047.5191 1125.9583 1184.2911 1444.3543 1634.4002 1640.6763 1666.7587 1700.8314 1721.4816 1744.1522 1802.4058 2151.9253 2803.6687 2992.0348 3198.0712 3269.3900 3563.8076 3624.5681 3685.2391 3728.4691 3808.4901 3861.1290 3876.7460 3886.0485 3894.0891 6.0241 5.1634 8.0115 6.5704 7.5918 5.9522 4.7146 6.7401 7.4400 6.7271 6.2658 6.9330 1.8259 1.8634 1.1230 5.7229 4.6457 3.9072 1.3529 2.7839 1.0841 4.6141 5.3146 1.1397 4.5288 1.2081 1.8324 2.1079 2.3931 4.7305 2.2022 1.2478 1.0978 1.0900 1.0702 1.1371 8.5753 1.1011 1.0487 1.2230 1.4267 2.0350 2.5907 1.2881 3.5007 1.0463 1.9225 1.0931 1.0786 1.0821 1.0699 1.0764 1.0673 1.0296 1.0542 1.1172 1.0992 1.0456 1.0661 1.0667 1.0601 1.0589 1.0556 1.0689 1.0643 1.0655 1.0691 1.0667 1.0721 0.0027 0.0040 0.0107 0.0148 0.0212 0.0194 0.0209 0.0406 0.0642 0.0667 0.0912 0.1533 0.0460 0.0525 0.0343 0.1931 0.1852 0.1977 0.0729 0.1587 0.0762 0.3496 0.4384 0.1051 0.4270 0.1255 0.2128 0.3046 0.3498 0.7303 0.3583 0.2102 0.2380 0.2511 0.2520 0.3142 2.8000 0.4328 0.4190 0.5744 0.7780 1.1805 1.5396 0.8113 2.2633 0.7816 1.5886 1.3435 1.6976 1.7162 1.7513 1.8345 1.8636 1.8454 2.0178 3.0482 5.0910 5.5151 6.4244 6.7178 7.9330 8.1963 8.4469 8.7548 9.0950 9.3592 9.4666 9.4908 9.5783 3.0263 3.5098 0.5485 3.3090 1.2691 0.6393 5.6956 0.9764 2.7562 1.2208 3.2355 5.7248 38.9550 129.5290 62.1111 57.3860 16.5390 118.2396 88.3085 13.5241 47.4056 79.0364 68.4436 22.4764 42.7336 33.7984 78.0009 13.4662 0.8811 15.6468 62.4219 41.1368 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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) 0 1-A -860.027662 2.237E-9 1.165E-5 0.1898698 0.2099912 -859.8176708 -859.8167266 -859.8866714 -6.1744061,10.3952013,-4.2207951,-0.6605536,-8.1404365,-2.5062691 C01 [X(B1F3H14O7)] -0.5126459 0.6894431 -0.2979006 -1.0021537 0.1183088 -0.1249901 0.1158631 -1.1912263 0.2659214 -0.0758186 0.2701366 -0.7198937 1.0016548 -0.6420397 0.1465557 -0.5732073 0.8097615 -0.0698858 0.0533449 0.0090636 0.2585651 0.2377709 -0.0354919 0.0614543 -0.0580676 0.7705728 -0.5140017 0.092873 -0.5868662 0.9259113 0.4112311 -0.0022475 -0.010285 -0.0033468 0.2595721 -0.0384293 0.0134015 -0.003832 0.2892698 -0.5471503 0.1970978 -0.0008039 0.1388542 -0.762441 -0.0446063 0.0026236 -0.0697511 -0.688726 0.3573105 -0.2136791 0.0576338 -0.1642016 0.4904267 -0.1035971 0.0542107 -0.0969665 0.3504374 -0.6690769 -0.0724116 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Wavefunction 7H2O-BF3/ CONF80 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.0305804059 25 25 25 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) -0.0261166381 0.000000 1.062959 0.000000 1.018901 1.707939 0.000000 2.861979 1.918909 3.191206 0.000000 5.595484 5.033832 6.201840 3.986588 0.000000 5.274741 4.849237 5.789428 3.932589 0.972246 0.000000 2.580670 2.877446 3.090966 3.545214 4.054606 3.471491 0.000000 1.012481 1.631346 1.646067 3.029442 5.008924 4.588041 1.586769 0.000000 6.484612 5.959009 7.109052 4.942785 0.961279 1.547736 4.769521 5.848233 0.000000 3.228176 3.700944 3.696118 4.505346 4.582688 3.953437 0.962573 2.224054 5.169233 0.000000 2.486004 1.432815 3.031627 0.966960 4.322432 4.362304 3.559700 2.807412 5.257098 4.475487 0.000000 2.826095 1.919558 3.576559 1.545313 3.615914 3.760762 3.269040 2.868834 4.508107 4.130898 0.998948 0.000000 3.649656 3.105473 4.536753 2.981003 2.764778 2.997284 2.955151 3.262378 3.481230 3.574550 2.654889 1.683802 0.000000 3.221508 2.937365 4.087698 3.162872 2.973272 2.900474 2.058114 2.616686 3.680674 2.610418 2.912705 2.107914 0.970214 0.000000 4.381241 3.793327 5.179919 3.218612 1.827202 2.228901 3.317004 3.913287 2.524880 3.918381 3.150455 2.225919 0.978548 1.532898 0.000000 2.552528 3.070132 1.535420 4.079013 7.213154 6.698897 4.167860 3.000334 8.121344 4.691908 4.167545 4.858007 5.912782 5.449538 6.445848 0.000000 3.074924 3.533627 2.144638 4.214142 7.013800 6.403930 4.080384 3.249076 7.890274 4.575488 4.500422 5.134254 6.080743 5.560895 6.488053 0.993628 0.000000 3.186042 3.834745 2.201238 4.999226 8.118794 7.587204 4.852616 3.658225 9.016816 5.251979 5.011871 5.695510 6.714004 6.213972 7.298661 0.961382 1.578935 0.000000 4.236279 4.595146 3.502951 4.805191 6.830030 6.075706 4.287186 4.060746 7.613158 4.681465 5.332420 5.828127 6.539543 5.955140 6.730127 2.659231 1.669398 3.124632 0.000000 4.052713 4.421630 3.512814 4.609180 6.126788 5.317259 3.561117 3.653750 6.864161 3.891824 5.136158 5.475944 5.963338 5.312555 6.100155 3.073079 2.181236 3.630918 0.975917 0.000000 4.749977 4.916652 4.048647 4.761942 6.766592 6.039675 4.785728 4.617306 7.541544 5.278904 5.422611 5.958872 6.754269 6.267251 6.843036 3.208592 2.261706 3.755206 0.962412 1.541747 0.000000 3.371287 3.452262 3.577084 3.427331 3.652476 2.857512 1.478687 2.543827 4.369675 2.034900 3.829624 3.673872 3.558983 2.855748 3.568452 4.256621 3.861524 5.043795 3.556931 2.727948 3.842179 0.000000 3.071604 2.821642 3.157991 2.280248 3.657047 3.054453 2.321511 2.610360 4.526072 3.161548 2.916215 3.029931 3.510949 3.112348 3.524456 3.739183 3.390978 4.653785 3.278828 2.740639 3.319298 1.406181 0.000000 4.592371 4.516436 4.923839 4.115343 2.777348 1.841619 2.378025 3.737363 3.287820 2.681667 4.565451 4.177135 3.620016 3.031304 3.281805 5.647668 5.216483 6.448776 4.698702 3.818691 4.831272 1.409452 2.311380 0.000000 3.986012 4.325892 3.877476 4.499059 4.923733 4.039475 2.374014 3.210396 5.554231 2.523191 4.944694 4.951315 4.941217 4.173835 4.982292 4.109931 3.480021 4.745122 2.738025 1.773194 3.163453 1.420446 2.310206 2.303137 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.076,1.9239,.8142;-.4465,2.2225,.0114;-1.9947,1.6592,.4619;.4407,1.6769,-1.6002;3.6247,-.606,-.8629;2.912,-1.2189,-.6144;.3043,-.1699,1.4228;-.6234,1.0934,1.1755;4.4482,-1.0894,-.7523;.2898,-.6072,2.2803;.5481,2.427,-.9995;1.3988,2.2226,-.5175;2.5401,1.5339,.5113;1.9874,.9587,1.0635;3.1116,.9076,.0227;-3.3273,1.1695,-.1228;-3.3255,.2155,-.4008;-4.1682,1.3472,.3079;-3.1586,-1.4005,-.785;-2.3711,-1.7443,-.3222;-3.0143,-1.5981,-1.7158;.2129,-1.152,.3212;-.0281,-.4283,-.8602;1.4077,-1.8911,.2083;-.8631,-2.0482,.5596; 0.8912792 0.5365978 0.3996638 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= 326 RedAO= T EigKep= 1.43D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.027661995029 -860.027661995 1 8.574110934059e+02 -3.666377385979e+03 1.135934166810e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT44.200S Tue Apr 25 04:13:06 2023 -24.65070 -24.64790 -24.64716 -19.19261 -19.15819 -19.14992 -19.14972 -19.14870 -19.13659 -19.12368 -6.86516 -1.20536 -1.16215 -1.16112 -1.10007 -1.05136 -1.04143 -1.03356 -1.03095 -1.02732 -1.00881 -0.60711 -0.58928 -0.58765 -0.57451 -0.56385 -0.55586 -0.55296 -0.53934 -0.52670 -0.50979 -0.50451 -0.46873 -0.44514 -0.43743 -0.43466 -0.42085 -0.41840 -0.41421 -0.40663 -0.39871 -0.39029 -0.38450 -0.37564 -0.37428 -0.35914 -0.34778 -0.34557 -0.34378 -0.32923 -0.31990 -0.02117 0.00078 0.01293 0.02445 0.03635 0.06247 0.07822 0.08530 0.08825 0.09448 0.11329 0.11733 0.12201 0.12808 0.13764 0.14153 0.14986 0.15669 0.16143 0.16559 0.17229 0.17478 0.18284 0.19543 0.19931 0.20636 0.20964 0.21612 0.21725 0.22611 0.23549 0.23725 0.24486 0.24599 0.25145 0.26263 0.26579 0.27431 0.27953 0.28574 0.28697 0.29060 0.30061 0.30261 0.31129 0.31879 0.32754 0.33442 0.34727 0.36377 0.36550 0.37340 0.38419 0.39439 0.43018 0.43699 0.45070 0.45761 0.47514 0.47928 0.48492 0.49225 0.49720 0.50935 0.51062 0.53438 0.54012 0.54535 0.55143 0.57077 0.58019 0.59028 0.60288 0.60589 0.62140 0.62955 0.63983 0.65162 0.68409 0.75813 0.91875 0.92922 0.93190 0.94833 0.96231 0.96833 0.97143 0.97898 0.98536 0.99886 1.00191 1.00748 1.02554 1.04137 1.04949 1.05972 1.06744 1.07793 1.08480 1.10207 1.11397 1.13707 1.18842 1.21170 1.22436 1.23814 1.24296 1.25521 1.27174 1.28182 1.30432 1.31309 1.32827 1.33952 1.35142 1.35946 1.36200 1.38334 1.38516 1.39591 1.40484 1.40611 1.41693 1.43622 1.44848 1.46467 1.47283 1.48619 1.49020 1.50373 1.52096 1.54064 1.55380 1.56776 1.57801 1.59715 1.63610 1.64238 1.65438 1.67655 1.69479 1.72160 1.72237 1.73536 1.75151 1.76531 1.81146 1.82514 1.87235 1.92266 1.98119 1.99679 2.00504 2.01496 2.02821 2.06623 2.10515 2.12098 2.15840 2.20725 2.23603 2.26823 2.27658 2.30109 2.30466 2.34527 2.37110 2.37349 2.41666 2.45015 2.46564 2.48600 2.54291 2.60615 2.63799 2.66194 2.67972 2.68583 2.70906 2.71532 2.76839 2.78149 2.83162 2.89869 3.06056 3.08197 3.08716 3.10270 3.11431 3.11663 3.13855 3.15692 3.16364 3.17039 3.18451 3.19296 3.20395 3.25503 3.26534 3.29041 3.30848 3.31505 3.32788 3.35661 3.49167 3.51038 3.65641 3.66726 3.69488 3.71309 3.72202 3.78013 3.80141 3.81107 3.81950 3.82880 3.83223 3.84515 3.86336 3.87722 3.88672 3.89448 3.90405 3.90869 3.91639 3.92831 3.96139 3.96573 4.08792 4.22924 4.24778 4.35714 4.64417 4.66524 4.93469 4.96708 4.97801 4.99116 5.03009 5.05881 5.13124 5.29489 5.33991 5.36384 5.37124 5.39328 5.43305 5.53823 5.61119 5.62906 5.63740 5.65032 5.68867 5.70391 5.77525 6.33019 6.34356 6.38426 6.40524 6.44504 6.49310 6.49650 6.60881 6.68160 14.54507 49.84878 49.86921 49.86969 49.90033 49.90785 49.92976 49.96276 66.82470 66.84928 66.86079 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.669419 0.466800 0.512033 0.262404 -0.620054 0.307048 -0.833536 0.421805 0.279972 0.301350 -0.566026 0.383450 -0.648837 0.293693 0.381149 -0.723961 0.443713 0.293388 -0.603171 0.313680 0.266087 0.922858 -0.426055 -0.377523 -0.380847 0.00000 -2.0693 -0.5200 0.8886 2.3113 -54.2067 -78.8269 -61.5405 -10.5782 0.5515 2.8963 10.6513 -13.9689 3.3176 -10.5782 0.5515 2.8963 0.7945 -21.5850 6.1082 -5.5549 -13.8609 -2.4268 -14.7746 -15.6478 -6.0595 -13.2234 -1399.7248 -1087.2391 -263.2178 -265.0430 -68.9308 -42.1149 34.8594 39.9429 -5.7669 -466.4433 -362.0501 -221.7209 38.8846 -5.7688 14.8549 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.027662 RMSD=2.844e-09 Dipole=-0.512645,0.689443,-0.2979002 Quadrupole=-6.1744037,10.3952009,-4.2207972,-0.660552,-8.1404387,-2.5062684 PG=C01 [X(B1F3H14O7)] 0 0.5189556632 1.947005943 1.2029849214 0 1.4091258887 1.3661424147 1.1942576326 0 0.4868113467 2.5547639099 0.3858212334 0 2.4167351144 0.0156415263 0.2760615831 0 0.8687615663 -3.6221630825 0.7889390438 0 0.1889765894 -3.2245843436 0.2187768517 0 -1.0712042298 -0.0636924875 0.9057659098 0 -0.2165865468 1.2569351542 1.1141116371 0 0.5970833301 -4.531798853 0.9399746787 0 -2.0021427394 -0.0685392851 1.1504627094 0 2.4505306168 0.3823467486 1.170151939 0 2.0770093351 -0.3491237836 1.7387729426 0 1.0230447496 -1.4364546805 2.4750207618 0 0.1592382163 -1.0980681383 2.1910332361 0 1.0801523291 -2.3151497588 2.0481844343 0 0.4292581905 3.3738839078 -0.9115775827 0 0.0367085211 2.8881165689 -1.6843852143 0 0.0932286401 4.2744241431 -0.9307319316 0 -0.6706210216 1.9405817182 -2.8628392644 0 -1.1268351934 1.1978477837 -2.42394503 0 -0.0673113191 1.5334056158 -3.4924920354 0 -0.8687368564 -0.6519747763 -0.435668846 0 0.4531387366 -0.3640822799 -0.8192151071 0 -1.0788699243 -2.0454131216 -0.408664372 0 -1.7726054221 -0.067076344 -1.3622654685 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.519,1.947,1.203;1.4091,1.3661,1.1943;.4868,2.5548,.3858;2.4167,.0156,.2761;.8688,-3.6222,.7889;.189,-3.2246,.2188;-1.0712,-.0637,.9058;-.2166,1.2569,1.1141;.5971,-4.5318,.94;-2.0021,-.0685,1.1505;2.4505,.3823,1.1702;2.077,-.3491,1.7388;1.023,-1.4365,2.475;.1592,-1.0981,2.191;1.0802,-2.3152,2.0482;.4293,3.3739,-.9116;.0367,2.8881,-1.6844;.0932,4.2744,-.9307;-.6706,1.9406,-2.8628;-1.1268,1.1978,-2.4239;-.0673,1.5334,-3.4925;-.8687,-.652,-.4357;.4531,-.3641,-.8192;-1.0789,-2.0454,-.4087;-1.7726,-.0671,-1.3623; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF8 #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 7H2O-BF3/ CONF80 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.0305804059 25 25 25 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) -0.0261166381 0.000000 1.062959 0.000000 1.018901 1.707939 0.000000 2.861979 1.918909 3.191206 0.000000 5.595484 5.033832 6.201840 3.986588 0.000000 5.274741 4.849237 5.789428 3.932589 0.972246 0.000000 2.580670 2.877446 3.090966 3.545214 4.054606 3.471491 0.000000 1.012481 1.631346 1.646067 3.029442 5.008924 4.588041 1.586769 0.000000 6.484612 5.959009 7.109052 4.942785 0.961279 1.547736 4.769521 5.848233 0.000000 3.228176 3.700944 3.696118 4.505346 4.582688 3.953437 0.962573 2.224054 5.169233 0.000000 2.486004 1.432815 3.031627 0.966960 4.322432 4.362304 3.559700 2.807412 5.257098 4.475487 0.000000 2.826095 1.919558 3.576559 1.545313 3.615914 3.760762 3.269040 2.868834 4.508107 4.130898 0.998948 0.000000 3.649656 3.105473 4.536753 2.981003 2.764778 2.997284 2.955151 3.262378 3.481230 3.574550 2.654889 1.683802 0.000000 3.221508 2.937365 4.087698 3.162872 2.973272 2.900474 2.058114 2.616686 3.680674 2.610418 2.912705 2.107914 0.970214 0.000000 4.381241 3.793327 5.179919 3.218612 1.827202 2.228901 3.317004 3.913287 2.524880 3.918381 3.150455 2.225919 0.978548 1.532898 0.000000 2.552528 3.070132 1.535420 4.079013 7.213154 6.698897 4.167860 3.000334 8.121344 4.691908 4.167545 4.858007 5.912782 5.449538 6.445848 0.000000 3.074924 3.533627 2.144638 4.214142 7.013800 6.403930 4.080384 3.249076 7.890274 4.575488 4.500422 5.134254 6.080743 5.560895 6.488053 0.993628 0.000000 3.186042 3.834745 2.201238 4.999226 8.118794 7.587204 4.852616 3.658225 9.016816 5.251979 5.011871 5.695510 6.714004 6.213972 7.298661 0.961382 1.578935 0.000000 4.236279 4.595146 3.502951 4.805191 6.830030 6.075706 4.287186 4.060746 7.613158 4.681465 5.332420 5.828127 6.539543 5.955140 6.730127 2.659231 1.669398 3.124632 0.000000 4.052713 4.421630 3.512814 4.609180 6.126788 5.317259 3.561117 3.653750 6.864161 3.891824 5.136158 5.475944 5.963338 5.312555 6.100155 3.073079 2.181236 3.630918 0.975917 0.000000 4.749977 4.916652 4.048647 4.761942 6.766592 6.039675 4.785728 4.617306 7.541544 5.278904 5.422611 5.958872 6.754269 6.267251 6.843036 3.208592 2.261706 3.755206 0.962412 1.541747 0.000000 3.371287 3.452262 3.577084 3.427331 3.652476 2.857512 1.478687 2.543827 4.369675 2.034900 3.829624 3.673872 3.558983 2.855748 3.568452 4.256621 3.861524 5.043795 3.556931 2.727948 3.842179 0.000000 3.071604 2.821642 3.157991 2.280248 3.657047 3.054453 2.321511 2.610360 4.526072 3.161548 2.916215 3.029931 3.510949 3.112348 3.524456 3.739183 3.390978 4.653785 3.278828 2.740639 3.319298 1.406181 0.000000 4.592371 4.516436 4.923839 4.115343 2.777348 1.841619 2.378025 3.737363 3.287820 2.681667 4.565451 4.177135 3.620016 3.031304 3.281805 5.647668 5.216483 6.448776 4.698702 3.818691 4.831272 1.409452 2.311380 0.000000 3.986012 4.325892 3.877476 4.499059 4.923733 4.039475 2.374014 3.210396 5.554231 2.523191 4.944694 4.951315 4.941217 4.173835 4.982292 4.109931 3.480021 4.745122 2.738025 1.773194 3.163453 1.420446 2.310206 2.303137 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.076,1.9239,.8142;-.4465,2.2225,.0114;-1.9947,1.6592,.4619;.4407,1.6769,-1.6002;3.6247,-.606,-.8629;2.912,-1.2189,-.6144;.3043,-.1699,1.4228;-.6234,1.0934,1.1755;4.4482,-1.0894,-.7523;.2898,-.6072,2.2803;.5481,2.427,-.9995;1.3988,2.2226,-.5175;2.5401,1.5339,.5113;1.9874,.9587,1.0635;3.1116,.9076,.0227;-3.3273,1.1695,-.1228;-3.3255,.2155,-.4008;-4.1682,1.3472,.3079;-3.1586,-1.4005,-.785;-2.3711,-1.7443,-.3222;-3.0143,-1.5981,-1.7158;.2129,-1.152,.3212;-.0281,-.4283,-.8602;1.4077,-1.8911,.2083;-.8631,-2.0482,.5596; 0.8912792 0.5365978 0.3996638 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= 326 RedAO= T EigKep= 1.43D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.027661995029 -860.027661995 1 8.574110934059e+02 -3.666377385979e+03 1.135934166810e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.3972 167.61 0.0270 0.000 51 52 0.67816 51 53 0.17013 -859.755820047 2 Singlet-A 7.6622 161.81 0.0298 0.000 50 52 0.61316 50 53 0.25355 50 54 -0.19564 3 Singlet-A 7.8148 158.65 0.0245 0.000 48 52 0.15028 49 52 0.64264 49 53 0.13915 50 54 0.10058 4 Singlet-A 7.9272 156.40 0.0621 0.000 48 52 0.60915 48 53 -0.24383 49 52 -0.14796 49 53 0.12219 5 Singlet-A 8.0682 153.67 0.0181 0.000 47 52 -0.43672 51 52 -0.13608 51 53 0.49425 6 Singlet-A 8.1327 152.45 0.0103 0.000 46 52 -0.17846 46 53 0.10764 47 52 0.46817 51 52 -0.11657 51 53 0.42085 51 54 -0.12630 7 Singlet-A 8.1857 151.47 0.0190 0.000 50 52 -0.33700 50 53 0.45230 50 54 -0.33055 50 56 0.17161 51 53 0.14081 8 Singlet-A 8.2952 149.47 0.0549 0.000 46 52 0.58919 46 53 -0.19236 46 55 0.10120 47 52 0.20769 47 53 0.11432 51 54 -0.13637 9 Singlet-A 8.3559 148.38 0.0052 0.000 51 53 0.14271 51 54 0.65447 51 55 -0.10077 10 Singlet-A 8.5637 144.78 0.0036 0.000 49 52 -0.10229 49 53 0.26904 50 53 0.40075 50 54 0.47974 11 Singlet-A 8.6454 143.41 0.0083 0.000 48 52 -0.24725 48 53 -0.27265 48 55 -0.10971 49 53 0.49774 49 54 0.15566 50 53 -0.13305 50 54 -0.18017 12 Singlet-A 8.6610 143.15 0.0086 0.000 45 52 -0.12841 48 52 0.13798 48 53 0.48534 48 54 0.15932 49 52 -0.16406 49 53 0.28556 50 53 -0.12919 50 54 -0.17802 13 Singlet-A 8.7285 142.04 0.0238 0.000 44 52 0.41511 45 52 0.47969 48 53 0.12264 51 55 -0.18081 14 Singlet-A 8.7639 141.47 0.0239 0.000 44 52 0.17102 45 52 0.11423 51 55 0.58995 51 56 -0.27928 15 Singlet-A 8.8088 140.75 0.0025 0.000 44 52 0.50018 45 52 -0.45569 16 Singlet-A 8.8709 139.76 0.0014 0.000 46 52 -0.19362 47 53 0.64332 48 53 -0.11739 17 Singlet-A 8.9212 138.98 0.0041 0.000 48 54 0.17496 49 53 -0.21213 49 54 0.61355 18 Singlet-A 9.0157 137.52 0.0028 0.000 43 52 0.16134 46 52 -0.10634 46 53 -0.26524 47 54 0.15759 47 55 -0.11133 48 53 0.13937 48 54 -0.25072 48 55 -0.14630 48 56 -0.10978 49 54 0.13672 49 55 0.11585 50 55 0.22154 50 56 -0.13132 51 55 0.16411 51 56 0.26540 19 Singlet-A 9.0340 137.24 0.0129 0.000 46 52 0.13628 46 53 0.23662 47 54 0.29620 47 56 0.13047 48 53 -0.15751 48 54 0.16490 48 55 0.20792 51 55 0.19077 51 56 0.35301 20 Singlet-A 9.0457 137.06 0.0040 0.000 43 52 0.16037 47 54 -0.14214 48 54 0.14532 50 55 0.51902 50 56 -0.26349 51 55 -0.10966 51 56 -0.19179 PT3228S Tue Apr 25 04:19:51 2023 -24.65070 -24.64790 -24.64716 -19.19261 -19.15819 -19.14992 -19.14972 -19.14870 -19.13659 -19.12368 -6.86516 -1.20536 -1.16215 -1.16112 -1.10007 -1.05136 -1.04143 -1.03356 -1.03095 -1.02732 -1.00881 -0.60711 -0.58928 -0.58765 -0.57451 -0.56385 -0.55586 -0.55296 -0.53934 -0.52670 -0.50979 -0.50451 -0.46873 -0.44514 -0.43743 -0.43466 -0.42085 -0.41840 -0.41421 -0.40663 -0.39871 -0.39029 -0.38450 -0.37564 -0.37428 -0.35914 -0.34778 -0.34557 -0.34378 -0.32923 -0.31990 -0.02117 0.00078 0.01293 0.02445 0.03635 0.06247 0.07822 0.08530 0.08825 0.09448 0.11329 0.11733 0.12201 0.12808 0.13764 0.14153 0.14986 0.15669 0.16143 0.16559 0.17229 0.17478 0.18284 0.19543 0.19931 0.20636 0.20964 0.21612 0.21725 0.22611 0.23549 0.23725 0.24486 0.24599 0.25145 0.26263 0.26579 0.27431 0.27953 0.28574 0.28697 0.29060 0.30061 0.30261 0.31129 0.31879 0.32754 0.33442 0.34727 0.36377 0.36550 0.37340 0.38419 0.39439 0.43018 0.43699 0.45070 0.45761 0.47514 0.47928 0.48492 0.49225 0.49720 0.50935 0.51062 0.53438 0.54012 0.54535 0.55143 0.57077 0.58019 0.59028 0.60288 0.60589 0.62140 0.62955 0.63983 0.65162 0.68409 0.75813 0.91875 0.92922 0.93190 0.94833 0.96231 0.96833 0.97143 0.97898 0.98536 0.99886 1.00191 1.00748 1.02554 1.04137 1.04949 1.05972 1.06744 1.07793 1.08480 1.10207 1.11397 1.13707 1.18842 1.21170 1.22436 1.23814 1.24296 1.25521 1.27174 1.28182 1.30432 1.31309 1.32827 1.33952 1.35142 1.35946 1.36200 1.38334 1.38516 1.39591 1.40484 1.40611 1.41693 1.43622 1.44848 1.46467 1.47283 1.48619 1.49020 1.50373 1.52096 1.54064 1.55380 1.56776 1.57801 1.59715 1.63610 1.64238 1.65438 1.67655 1.69479 1.72160 1.72237 1.73536 1.75151 1.76531 1.81146 1.82514 1.87235 1.92266 1.98119 1.99679 2.00504 2.01496 2.02821 2.06623 2.10515 2.12098 2.15840 2.20725 2.23603 2.26823 2.27658 2.30109 2.30466 2.34527 2.37110 2.37349 2.41666 2.45015 2.46564 2.48600 2.54291 2.60615 2.63799 2.66194 2.67972 2.68583 2.70906 2.71532 2.76839 2.78149 2.83162 2.89869 3.06056 3.08197 3.08716 3.10270 3.11431 3.11663 3.13855 3.15692 3.16364 3.17039 3.18451 3.19296 3.20395 3.25503 3.26534 3.29041 3.30848 3.31505 3.32788 3.35661 3.49167 3.51038 3.65641 3.66726 3.69488 3.71309 3.72202 3.78013 3.80141 3.81107 3.81950 3.82880 3.83223 3.84515 3.86336 3.87722 3.88672 3.89448 3.90405 3.90869 3.91639 3.92831 3.96139 3.96573 4.08792 4.22924 4.24778 4.35714 4.64417 4.66524 4.93469 4.96708 4.97801 4.99116 5.03009 5.05881 5.13124 5.29489 5.33991 5.36384 5.37124 5.39328 5.43305 5.53823 5.61119 5.62906 5.63740 5.65032 5.68867 5.70391 5.77525 6.33019 6.34356 6.38426 6.40524 6.44504 6.49310 6.49650 6.60881 6.68160 14.54507 49.84878 49.86921 49.86969 49.90033 49.90785 49.92976 49.96276 66.82470 66.84928 66.86079 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.669419 0.466800 0.512033 0.262404 -0.620054 0.307048 -0.833536 0.421805 0.279972 0.301350 -0.566026 0.383450 -0.648837 0.293693 0.381149 -0.723961 0.443713 0.293388 -0.603171 0.313680 0.266087 0.922858 -0.426055 -0.377523 -0.380847 -0.00000 -2.0693 -0.5200 0.8886 2.3113 -54.2067 -78.8269 -61.5405 -10.5782 0.5515 2.8963 10.6513 -13.9689 3.3176 -10.5782 0.5515 2.8963 0.7945 -21.5850 6.1082 -5.5549 -13.8609 -2.4268 -14.7746 -15.6478 -6.0595 -13.2234 -1399.7248 -1087.2391 -263.2178 -265.0430 -68.9308 -42.1149 34.8594 39.9429 -5.7669 -466.4433 -362.0501 -221.7209 38.8846 -5.7688 14.8549 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.027662 RMSD=2.844e-09 PG=C01 [X(B1F3H14O7)] 0 0.5189556632 1.947005943 1.2029849214 0 1.4091258887 1.3661424147 1.1942576326 0 0.4868113467 2.5547639099 0.3858212334 0 2.4167351144 0.0156415263 0.2760615831 0 0.8687615663 -3.6221630825 0.7889390438 0 0.1889765894 -3.2245843436 0.2187768517 0 -1.0712042298 -0.0636924875 0.9057659098 0 -0.2165865468 1.2569351542 1.1141116371 0 0.5970833301 -4.531798853 0.9399746787 0 -2.0021427394 -0.0685392851 1.1504627094 0 2.4505306168 0.3823467486 1.170151939 0 2.0770093351 -0.3491237836 1.7387729426 0 1.0230447496 -1.4364546805 2.4750207618 0 0.1592382163 -1.0980681383 2.1910332361 0 1.0801523291 -2.3151497588 2.0481844343 0 0.4292581905 3.3738839078 -0.9115775827 0 0.0367085211 2.8881165689 -1.6843852143 0 0.0932286401 4.2744241431 -0.9307319316 0 -0.6706210216 1.9405817182 -2.8628392644 0 -1.1268351934 1.1978477837 -2.42394503 0 -0.0673113191 1.5334056158 -3.4924920354 0 -0.8687368564 -0.6519747763 -0.435668846 0 0.4531387366 -0.3640822799 -0.8192151071 0 -1.0788699243 -2.0454131216 -0.408664372 0 -1.7726054221 -0.067076344 -1.3622654685 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.519,1.947,1.203;1.4091,1.3661,1.1943;.4868,2.5548,.3858;2.4167,.0156,.2761;.8688,-3.6222,.7889;.189,-3.2246,.2188;-1.0712,-.0637,.9058;-.2166,1.2569,1.1141;.5971,-4.5318,.94;-2.0021,-.0685,1.1505;2.4505,.3823,1.1702;2.077,-.3491,1.7388;1.023,-1.4365,2.475;.1592,-1.0981,2.191;1.0802,-2.3152,2.0482;.4293,3.3739,-.9116;.0367,2.8881,-1.6844;.0932,4.2744,-.9307;-.6706,1.9406,-2.8628;-1.1268,1.1978,-2.4239;-.0673,1.5334,-3.4925;-.8687,-.652,-.4357;.4531,-.3641,-.8192;-1.0789,-2.0454,-.4087;-1.7726,-.0671,-1.3623; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF8 #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 7H2O-BF3/ CONF80 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 813.0305804059 25 25 25 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) -0.0261166381 0.000000 1.062959 0.000000 1.018901 1.707939 0.000000 2.861979 1.918909 3.191206 0.000000 5.595484 5.033832 6.201840 3.986588 0.000000 5.274741 4.849237 5.789428 3.932589 0.972246 0.000000 2.580670 2.877446 3.090966 3.545214 4.054606 3.471491 0.000000 1.012481 1.631346 1.646067 3.029442 5.008924 4.588041 1.586769 0.000000 6.484612 5.959009 7.109052 4.942785 0.961279 1.547736 4.769521 5.848233 0.000000 3.228176 3.700944 3.696118 4.505346 4.582688 3.953437 0.962573 2.224054 5.169233 0.000000 2.486004 1.432815 3.031627 0.966960 4.322432 4.362304 3.559700 2.807412 5.257098 4.475487 0.000000 2.826095 1.919558 3.576559 1.545313 3.615914 3.760762 3.269040 2.868834 4.508107 4.130898 0.998948 0.000000 3.649656 3.105473 4.536753 2.981003 2.764778 2.997284 2.955151 3.262378 3.481230 3.574550 2.654889 1.683802 0.000000 3.221508 2.937365 4.087698 3.162872 2.973272 2.900474 2.058114 2.616686 3.680674 2.610418 2.912705 2.107914 0.970214 0.000000 4.381241 3.793327 5.179919 3.218612 1.827202 2.228901 3.317004 3.913287 2.524880 3.918381 3.150455 2.225919 0.978548 1.532898 0.000000 2.552528 3.070132 1.535420 4.079013 7.213154 6.698897 4.167860 3.000334 8.121344 4.691908 4.167545 4.858007 5.912782 5.449538 6.445848 0.000000 3.074924 3.533627 2.144638 4.214142 7.013800 6.403930 4.080384 3.249076 7.890274 4.575488 4.500422 5.134254 6.080743 5.560895 6.488053 0.993628 0.000000 3.186042 3.834745 2.201238 4.999226 8.118794 7.587204 4.852616 3.658225 9.016816 5.251979 5.011871 5.695510 6.714004 6.213972 7.298661 0.961382 1.578935 0.000000 4.236279 4.595146 3.502951 4.805191 6.830030 6.075706 4.287186 4.060746 7.613158 4.681465 5.332420 5.828127 6.539543 5.955140 6.730127 2.659231 1.669398 3.124632 0.000000 4.052713 4.421630 3.512814 4.609180 6.126788 5.317259 3.561117 3.653750 6.864161 3.891824 5.136158 5.475944 5.963338 5.312555 6.100155 3.073079 2.181236 3.630918 0.975917 0.000000 4.749977 4.916652 4.048647 4.761942 6.766592 6.039675 4.785728 4.617306 7.541544 5.278904 5.422611 5.958872 6.754269 6.267251 6.843036 3.208592 2.261706 3.755206 0.962412 1.541747 0.000000 3.371287 3.452262 3.577084 3.427331 3.652476 2.857512 1.478687 2.543827 4.369675 2.034900 3.829624 3.673872 3.558983 2.855748 3.568452 4.256621 3.861524 5.043795 3.556931 2.727948 3.842179 0.000000 3.071604 2.821642 3.157991 2.280248 3.657047 3.054453 2.321511 2.610360 4.526072 3.161548 2.916215 3.029931 3.510949 3.112348 3.524456 3.739183 3.390978 4.653785 3.278828 2.740639 3.319298 1.406181 0.000000 4.592371 4.516436 4.923839 4.115343 2.777348 1.841619 2.378025 3.737363 3.287820 2.681667 4.565451 4.177135 3.620016 3.031304 3.281805 5.647668 5.216483 6.448776 4.698702 3.818691 4.831272 1.409452 2.311380 0.000000 3.986012 4.325892 3.877476 4.499059 4.923733 4.039475 2.374014 3.210396 5.554231 2.523191 4.944694 4.951315 4.941217 4.173835 4.982292 4.109931 3.480021 4.745122 2.738025 1.773194 3.163453 1.420446 2.310206 2.303137 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.076,1.9239,.8142;-.4465,2.2225,.0114;-1.9947,1.6592,.4619;.4407,1.6769,-1.6002;3.6247,-.606,-.8629;2.912,-1.2189,-.6144;.3043,-.1699,1.4228;-.6234,1.0934,1.1755;4.4482,-1.0894,-.7523;.2898,-.6072,2.2803;.5481,2.427,-.9995;1.3988,2.2226,-.5175;2.5401,1.5339,.5113;1.9874,.9587,1.0635;3.1116,.9076,.0227;-3.3273,1.1695,-.1228;-3.3255,.2155,-.4008;-4.1682,1.3472,.3079;-3.1586,-1.4005,-.785;-2.3711,-1.7443,-.3222;-3.0143,-1.5981,-1.7158;.2129,-1.152,.3212;-.0281,-.4283,-.8602;1.4077,-1.8911,.2083;-.8631,-2.0482,.5596; 0.8912792 0.5365978 0.3996638 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= 555 RedAO= T EigKep= 5.32D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.033194467569 -860.072032660637 -0.038838193068 -860.072230752159 -0.000198091522 -860.072537359681 -0.000306607522 -860.072555041883 -0.000017682202 -860.072556376340 -0.000001334457 -860.072556462884 -0.000000086544 -860.072556478669 -0.000000015785 -860.072556478761 -0.000000000092 -860.072556478866 -0.000000000106 -860.072556479 10 8.572765747531e+02 -3.666623074682e+03 1.136269479682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1405.600S Tue Apr 25 04:22:47 2023 -24.64727 -24.64365 -24.64313 -19.19077 -19.15693 -19.14909 -19.14814 -19.14444 -19.13475 -19.12279 -6.85282 -1.19947 -1.15718 -1.15581 -1.09724 -1.04887 -1.03910 -1.03070 -1.02659 -1.02387 -1.00626 -0.60413 -0.58561 -0.58304 -0.57194 -0.56026 -0.55317 -0.55003 -0.53606 -0.52308 -0.50509 -0.49944 -0.46668 -0.44264 -0.43640 -0.43264 -0.41855 -0.41664 -0.41245 -0.40460 -0.39688 -0.38734 -0.38319 -0.37289 -0.37175 -0.35863 -0.34741 -0.34444 -0.34120 -0.32810 -0.31963 -0.02034 0.00119 0.01294 0.02395 0.03558 0.06168 0.07712 0.08413 0.08711 0.09271 0.11314 0.11711 0.12040 0.12640 0.13516 0.13955 0.14766 0.15350 0.16060 0.16423 0.16991 0.17370 0.17979 0.19044 0.19308 0.20082 0.20741 0.20897 0.21286 0.22050 0.22909 0.23488 0.23792 0.24288 0.24796 0.25323 0.25838 0.26568 0.27293 0.27668 0.28206 0.28663 0.29261 0.29722 0.30151 0.30284 0.31706 0.32016 0.33277 0.35164 0.35945 0.36489 0.37726 0.37766 0.40330 0.40961 0.41643 0.42585 0.44318 0.44839 0.45985 0.46370 0.46816 0.47533 0.48221 0.48714 0.49256 0.50558 0.51287 0.51588 0.52487 0.53225 0.53414 0.55107 0.55880 0.57292 0.58957 0.59567 0.61037 0.61553 0.62036 0.63211 0.63949 0.64325 0.66301 0.67164 0.68581 0.69206 0.69411 0.71370 0.72183 0.72918 0.75870 0.77051 0.78063 0.80049 0.80237 0.80951 0.81302 0.81942 0.83294 0.84530 0.86131 0.87718 0.88535 0.88958 0.89292 0.90745 0.92329 0.92812 0.93170 0.94750 0.95754 0.95944 0.96926 0.98103 0.99318 1.00070 1.00604 1.01639 1.01738 1.02888 1.03270 1.04241 1.05019 1.05719 1.06887 1.07939 1.08594 1.09995 1.10424 1.11556 1.11808 1.12135 1.12949 1.14375 1.15191 1.16052 1.17455 1.18260 1.19240 1.19559 1.20662 1.21519 1.22219 1.23779 1.24023 1.24610 1.27621 1.28155 1.29899 1.30320 1.31114 1.32320 1.32456 1.33411 1.34764 1.35786 1.36302 1.37783 1.38800 1.39165 1.40105 1.40622 1.42445 1.43323 1.44562 1.44862 1.45311 1.46274 1.47980 1.49761 1.50705 1.51247 1.52913 1.53116 1.53353 1.55051 1.56716 1.57335 1.58120 1.60149 1.61841 1.62674 1.63595 1.64833 1.66363 1.67791 1.68259 1.69574 1.71666 1.72322 1.72686 1.75001 1.76282 1.78442 1.79511 1.82299 1.83672 1.84451 1.85171 1.87151 1.92019 1.94592 1.95588 1.99949 2.03552 2.03971 2.05276 2.07627 2.12896 2.13205 2.20078 2.21459 2.22544 2.23878 2.24720 2.27785 2.30043 2.33813 2.40429 2.43773 2.50219 2.56826 2.59982 2.67804 2.70107 2.70868 2.71847 2.73474 2.74156 2.75596 2.77001 2.78670 2.79752 2.82407 2.84003 2.86736 2.90093 2.92426 2.95136 2.98278 3.00992 3.06579 3.13332 3.14606 3.15468 3.17491 3.18415 3.18891 3.20350 3.25696 3.26795 3.27991 3.28156 3.30544 3.33201 3.34552 3.35673 3.38008 3.38864 3.39258 3.39666 3.40608 3.42352 3.43441 3.45863 3.46581 3.47536 3.48406 3.48818 3.50530 3.52228 3.53441 3.53743 3.57199 3.58002 3.60902 3.62378 3.72094 3.75894 3.77250 3.78869 3.83981 3.86866 3.90952 3.94587 3.97146 3.99892 4.00586 4.06927 4.08218 4.09334 4.09992 4.13950 4.15118 4.16398 4.17004 4.18961 4.20648 4.24007 4.26939 4.27318 4.28977 4.29954 4.31794 4.35010 4.35936 4.38329 4.57832 4.61815 4.62811 4.63005 4.64852 4.66003 4.67520 4.69532 4.69987 4.71855 4.73297 4.75247 4.76016 4.76799 4.78339 4.79417 4.82536 4.84158 4.85407 4.86537 4.88151 4.89632 4.90833 4.93301 4.93435 4.96096 4.98243 4.99581 5.02481 5.03821 5.05005 5.06587 5.07837 5.08325 5.10058 5.11899 5.12616 5.13356 5.14842 5.15235 5.16613 5.18525 5.20173 5.20732 5.22172 5.24281 5.25717 5.26455 5.28448 5.28807 5.30671 5.32037 5.34145 5.34706 5.36377 5.38940 5.40044 5.41306 5.43181 5.44596 5.45237 5.45704 5.46830 5.47573 5.49019 5.51297 5.52658 5.53602 5.54620 5.55886 5.58389 5.58847 5.60218 5.61036 5.62237 5.64750 5.66206 5.70578 5.71491 5.74481 5.75788 5.77339 5.78538 5.79792 5.82943 5.83787 5.86457 5.90806 5.94299 6.09310 6.43653 6.49655 6.51082 6.52649 6.55008 6.61188 6.64811 6.65334 6.65811 6.67385 6.67830 6.70450 6.72365 6.74767 6.75213 6.78121 6.84580 6.86876 6.87894 6.91796 6.92284 6.93395 6.96809 6.97185 6.98792 6.99805 7.02084 7.02760 7.04843 7.05113 7.07559 7.09072 7.10790 7.15756 7.16768 7.25358 7.35761 7.38406 7.38997 7.45167 7.46391 7.66346 8.04426 8.06920 14.34897 14.35091 14.36312 14.37814 14.38364 14.38952 14.39322 14.40279 14.41195 14.41498 14.41611 14.42051 14.43206 14.43661 14.43872 14.44804 14.46022 14.46911 14.48912 14.50519 14.56434 14.64275 14.64689 14.65704 14.66021 14.67994 14.68673 14.80396 14.88464 14.97440 15.02179 15.03354 15.06018 15.07669 15.09124 16.01767 19.34636 19.36425 19.37037 19.37621 19.39674 19.41226 19.41792 19.44020 19.47060 19.48373 19.50414 19.57389 19.58325 19.62492 19.63615 49.98090 49.99336 50.00344 50.01683 50.04328 50.06956 50.15627 66.99518 67.06567 67.07971 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.843929 0.620700 0.578054 0.266408 -0.611698 0.349988 -0.975287 0.506885 0.236106 0.271322 -0.712880 0.452134 -0.670562 0.298308 0.375369 -0.736140 0.494423 0.245369 -0.602275 0.339830 0.227857 1.096043 -0.351164 -0.411634 -0.443226 -0.00000 -2.0887 -0.2224 0.8231 2.2561 -53.8192 -77.3776 -61.2089 -9.9479 0.4435 2.6623 10.3160 -13.2424 2.9263 -9.9479 0.4435 2.6623 -0.6877 -18.5815 5.7439 -5.6608 -12.0725 -3.2291 -14.2343 -14.8743 -5.7231 -12.8497 -1393.9313 -1071.6786 -262.9306 -251.8150 -69.1003 -39.6787 31.9664 38.6370 -5.8621 -462.1460 -360.1461 -219.6323 37.8485 -5.1828 14.7004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF80 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0725565 RMSD=2.311e-09 Dipole=-0.4200152,0.7430993,-0.2433862 Quadrupole=-5.8604656,9.9340812,-4.0736156,-0.6777704,-7.5852044,-2.4829099 PG=C01 [X(B1F3H14O7)] 0 0.5189556632 1.947005943 1.2029849214 0 1.4091258887 1.3661424147 1.1942576326 0 0.4868113467 2.5547639099 0.3858212334 0 2.4167351144 0.0156415263 0.2760615831 0 0.8687615663 -3.6221630825 0.7889390438 0 0.1889765894 -3.2245843436 0.2187768517 0 -1.0712042298 -0.0636924875 0.9057659098 0 -0.2165865468 1.2569351542 1.1141116371 0 0.5970833301 -4.531798853 0.9399746787 0 -2.0021427394 -0.0685392851 1.1504627094 0 2.4505306168 0.3823467486 1.170151939 0 2.0770093351 -0.3491237836 1.7387729426 0 1.0230447496 -1.4364546805 2.4750207618 0 0.1592382163 -1.0980681383 2.1910332361 0 1.0801523291 -2.3151497588 2.0481844343 0 0.4292581905 3.3738839078 -0.9115775827 0 0.0367085211 2.8881165689 -1.6843852143 0 0.0932286401 4.2744241431 -0.9307319316 0 -0.6706210216 1.9405817182 -2.8628392644 0 -1.1268351934 1.1978477837 -2.42394503 0 -0.0673113191 1.5334056158 -3.4924920354 0 -0.8687368564 -0.6519747763 -0.435668846 0 0.4531387366 -0.3640822799 -0.8192151071 0 -1.0788699243 -2.0454131216 -0.408664372 0 -1.7726054221 -0.067076344 -1.3622654685