Gaussian 09 GINC-KIMIK2140 EGARCIAP opt freq EM64L-G09RevD.01 9-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 16 16 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 112.0570064 1 1 AuxInfo=1/0/N:1;3;6;9;13;12;16;2;4;5;7;8;10;11;14;15/rA:16nC0N0C0H0H0C0H0H0C0H0H0F0C0H0H0F0/rB:;;;;;;;;;;;;;;;/rC:.2596,-.1395,-.5343;.245,.232,.5501;.2239,.6536,1.9337;-.4653,1.5003,1.9771;1.2336,1.0085,2.1532;.2757,-.5917,-1.9134;1.3091,-.8554,-2.1655;-.3329,-1.5011,-1.9742;-.2588,.473,-2.8997;.3622,1.3723,-2.888;-1.3003,.7252,-2.6852;-.1878,-.0997,-4.1417;-.2037,-.4913,2.8459;.4973,-1.326,2.7909;-1.2097,-.8389,2.6034;-.2109,-.0262,4.1133; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4576.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 14 12 1 1 12 1 1 12 1 1 19 12 1 1 19 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 18.9984033 12.0000000 1.0078250 1.0078250 18.9984033 0 2 0 1 1 0 1 1 0 1 1 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 6 6 6 9 9 9 13 13 13 2 6 3 4 5 13 7 8 9 10 11 12 14 15 16 1.1464 1.4514 1.4465 1.0926 1.0926 1.5251 1.096 1.096 1.5466 1.0929 1.0928 1.3695 1.0914 1.0915 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 1 7 7 8 6 6 6 10 10 11 3 3 3 14 14 15 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 4 5 13 5 13 13 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 105.8458 105.86 110.9443 108.855 112.4047 112.5136 107.7014 107.7614 112.8071 108.133 110.1683 110.1168 111.2987 111.2876 105.8151 110.4553 108.923 108.9049 111.34 111.3795 107.7212 109.7073 108.3133 108.2609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 2 1 2 1 1 2 1 2 6 3 6 3 11 15 11 15 -1 -1 -2 -2 179.4138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.4411 179.3761 178.4923 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 4 4 4 5 5 5 13 13 13 2 2 2 4 4 4 5 5 5 1 1 1 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 7 8 9 7 8 9 7 8 9 14 15 16 14 15 16 14 15 16 10 11 12 10 11 12 10 11 12 140.4122 -103.2363 18.4744 24.4744 140.8259 -97.4635 -97.5271 18.8244 140.5351 61.8402 -60.9619 -179.5403 -179.8634 57.3345 -61.2439 -56.5458 -179.3479 62.0736 62.1663 -61.5075 -179.6568 -58.221 178.1052 59.9559 -177.4058 58.9203 -59.229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 80 100 0.10000e-02 0.10000e-05 F 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. NBasis= 192 RedAO= T EigKep= 1.54D-05 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Berny optimization. local minimum Step number 15 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00228 0.00262 0.02755 0.02856 0.03712 0.04236 0.04397 0.04542 0.05108 0.05622 0.06126 0.06210 0.06304 0.07366 0.09327 0.11323 0.12056 0.12802 0.15972 0.16026 0.16095 0.17261 0.20436 0.22378 0.23539 0.23855 0.27953 0.29447 0.34121 0.34141 0.34249 0.34439 0.34489 0.34505 0.34514 0.34637 0.36185 0.38187 0.50317 0.51151 1.38251 -1.46069539e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.16739 2.74016 2.71292 2.06497 2.06509 2.90641 2.07193 2.07153 2.92618 2.06520 2.06512 2.58617 2.06636 2.06630 2.58991 1.87380 1.87180 1.93248 1.91012 1.93680 1.93662 1.87618 1.88190 1.97232 1.88716 1.92123 1.92242 1.94249 1.94256 1.84359 1.92900 1.90219 1.90134 1.94283 1.94310 1.83959 1.92871 1.90374 1.90313 3.13446 3.13498 3.12451 3.11657 2.35129 -1.90095 0.23154 0.29807 2.32901 -1.82169 -1.81125 0.21969 2.35218 1.07267 -1.08780 3.13432 -3.13145 0.99127 -1.06980 -1.00377 3.11895 1.05788 1.07147 -1.08873 3.13345 -1.02636 3.09663 1.03562 -3.10573 1.01726 -1.04375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -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 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00030 -0.00031 -0.00029 -0.00028 -0.00029 -0.00027 -0.00029 -0.00030 -0.00028 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00008 0.00007 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 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 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00008 0.00008 0.00008 0.00009 0.00008 0.00008 0.00006 0.00006 0.00006 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 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 -0.00001 0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00003 -0.00032 -0.00033 -0.00030 -0.00029 -0.00030 -0.00027 -0.00032 -0.00032 -0.00030 0.00016 0.00016 0.00015 0.00016 0.00016 0.00016 0.00013 0.00013 0.00013 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 2.16739 2.74016 2.71291 2.06497 2.06509 2.90640 2.07193 2.07153 2.92618 2.06520 2.06512 2.58617 2.06636 2.06630 2.58991 1.87381 1.87179 1.93251 1.91011 1.93677 1.93664 1.87617 1.88191 1.97233 1.88716 1.92122 1.92242 1.94249 1.94256 1.84359 1.92899 1.90220 1.90134 1.94284 1.94310 1.83959 1.92871 1.90374 1.90313 3.13447 3.13502 3.12451 3.11655 2.35097 -1.90128 0.23124 0.29778 2.32871 -1.82196 -1.81156 0.21937 2.35188 1.07283 -1.08764 3.13448 -3.13129 0.99143 -1.06964 -1.00364 3.11908 1.05802 1.07143 -1.08876 3.13342 -1.02639 3.09661 1.03561 -3.10575 1.01725 -1.04376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000493 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.117222e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 6 6 6 9 9 9 13 13 13 2 6 3 4 5 13 7 8 9 10 11 12 14 15 16 1.1469 1.45 1.4356 1.0927 1.0928 1.538 1.0964 1.0962 1.5485 1.0929 1.0928 1.3685 1.0935 1.0934 1.3705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 7 7 8 6 6 6 10 10 11 3 3 3 14 14 15 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 4 5 13 5 13 13 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 107.3611 107.2461 110.7228 109.4421 110.9706 110.9603 107.497 107.8252 113.0057 108.1263 110.0785 110.1464 111.2966 111.3007 105.6298 110.5233 108.9875 108.9387 111.3161 111.3317 105.4008 110.507 109.0763 109.0412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 2 1 2 1 2 1 6 3 6 11 15 11 -1 -1 -2 179.5913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6212 179.021 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 4 4 4 5 5 5 13 13 13 2 2 2 4 4 4 5 5 5 1 1 1 7 7 7 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 7 8 9 7 8 9 7 8 9 14 15 16 14 15 16 14 15 16 10 11 12 10 11 12 10 11 134.7191 -108.9166 13.2661 17.078 133.4423 -104.375 -103.7769 12.5873 134.7701 61.4594 -62.3263 179.5835 -179.4189 56.7954 -61.2949 -57.5117 178.7026 60.6123 61.3905 -62.3796 179.5336 -58.8062 177.4237 59.3369 -177.9453 58.2846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0062307109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0570064 AuxInfo=1/0/N:1;3;6;9;13;12;16;2;4;5;7;8;10;11;14;15/rA:16nC0N0C0H0H0C0H0H0C0H0H0F0C0H0H0F0/rB:;;;;;;;;;;;;;;;/rC:.2595,-.1395,-.5343;.245,.232,.5501;.2239,.6536,1.9337;-.4653,1.5003,1.9771;1.2336,1.0085,2.1532;.2757,-.5917,-1.9134;1.3091,-.8554,-2.1655;-.3329,-1.5011,-1.9742;-.2588,.473,-2.8997;.3622,1.3723,-2.888;-1.3003,.7252,-2.6852;-.1877,-.0997,-4.1417;-.2038,-.4913,2.8459;.4973,-1.326,2.7909;-1.2097,-.8389,2.6034;-.2109,-.0262,4.1133; 0.000000 1.146418 0.000000 2.592550 1.446510 0.000000 3.085683 2.036957 1.092580 0.000000 3.080483 2.037160 1.092605 1.777385 0.000000 1.451388 2.597749 4.043919 4.478963 4.473822 0.000000 2.067597 3.112812 4.500926 5.085174 4.704355 1.095961 0.000000 2.068382 3.116072 4.497115 4.963705 5.078118 1.095983 1.774814 0.000000 2.497763 3.494736 4.860789 4.988096 5.295808 1.546619 2.182197 2.181558 0.000000 2.799246 3.624169 4.876931 4.936631 5.128846 2.194197 2.526078 3.094297 1.092930 0.000000 2.794104 3.619175 4.864384 4.799461 5.469057 2.193995 3.094737 2.529416 1.092847 1.795451 0.000000 3.635223 4.723413 6.135745 6.330628 6.547813 2.328565 2.591686 2.585192 1.369542 2.010216 2.009930 0.000000 3.429943 2.448543 1.525068 2.188547 2.189903 4.784439 5.247481 4.926414 5.826239 6.055678 5.768488 6.998610 0.000000 3.538599 2.740878 2.174487 3.094635 2.529679 4.766429 5.044523 4.840033 6.015921 6.288831 6.117723 7.073501 1.091402 0.000000 3.534565 2.734777 2.175082 2.533380 3.096040 4.761175 5.393286 4.707596 5.736664 6.124996 5.515777 6.862021 1.091539 1.784956 0.000000 4.672705 3.601459 2.324155 2.637812 2.645678 6.072629 6.513165 6.264726 7.030859 7.162538 6.926039 8.255319 1.350000 1.984836 1.984296 0.000000 12.4993154 0.5040528 0.4970234 -10.56681 -10.55567 -10.55300 -1.47562 -1.47079 -1.33165 -1.13477 -1.09656 -0.96358 -0.94741 -0.84917 -0.81581 -0.80868 -0.79284 -0.77670 -0.75467 -0.74016 -0.73900 -0.72343 -0.70865 -0.68140 -0.65253 -0.61135 -0.59977 -0.59670 -0.58933 -0.16499 -0.15643 -0.09915 -0.06309 -0.05665 -0.05152 -0.03821 -0.02586 -0.02233 -0.01618 -0.01252 -0.01093 0.00897 0.01773 0.01809 0.02815 0.02905 0.04494 0.06184 0.06774 0.07197 0.07702 0.08652 0.09767 0.09927 0.10479 0.11564 0.12828 0.14319 0.15141 0.16864 0.17256 0.18047 0.19105 0.19533 0.19745 0.20793 0.23110 0.25728 0.26728 0.28749 0.30357 0.30507 0.32184 0.33024 0.33432 0.35025 0.37704 0.48097 0.50326 0.52648 0.54471 0.56938 0.57181 0.59754 0.60720 0.62793 0.64184 0.67285 0.70172 0.74459 0.77361 0.77821 0.81294 0.81549 0.83669 0.84400 0.87153 0.89836 0.95033 0.97561 0.98839 0.99435 1.01005 1.02677 1.13514 1.14720 1.20725 1.25082 1.27220 1.29991 1.32244 1.34648 1.36755 1.41330 1.47827 1.48758 1.50682 1.53625 1.53773 1.55686 1.56600 1.60509 1.61300 1.61608 1.64882 1.67271 1.69300 1.71830 1.73470 1.73809 1.78000 1.79172 1.81994 1.85654 1.88175 1.91410 1.93243 1.95014 1.96775 1.97528 1.98251 1.98820 2.02027 2.04018 2.04944 2.06733 2.07320 2.08672 2.11539 2.15313 2.17725 2.22463 2.30882 2.31412 2.32896 2.38841 2.42085 2.44487 2.55549 2.56759 2.62483 2.65680 2.69952 2.72482 2.74778 2.77189 2.78900 2.80178 2.93077 2.93576 2.99070 3.11790 3.14677 3.18114 3.21455 3.24560 3.30041 3.31197 3.33602 3.40820 3.41655 3.58242 4.15826 4.23728 4.42769 4.43635 4.66371 4.69458 5.42599 5.46047 0.8542 0.1681 -0.3917 0.9546 -39.8662 -37.9797 -42.1647 -0.1097 0.1292 -0.6761 0.1373 2.0239 -2.1612 -0.1097 0.1292 -0.6761 -0.6714 -0.2198 0.8669 -0.6781 -0.0419 -0.5516 4.8016 3.2667 0.3468 2.8096 -69.3345 -109.4295 -2290.1470 -0.1743 -0.4722 0.5106 6.0567 3.3377 -35.8023 -28.3350 -313.8753 -307.5355 2.4287 -0.0672 -0.9201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0570064 AuxInfo=1/0/N:1;3;6;9;13;12;16;2;4;5;7;8;10;11;14;15/rA:16nC0N0C0H0H0C0H0H0C0H0H0F0C0H0H0F0/rB:;;;;;;;;;;;;;;;/rC:.2811,-.1449,-.5376;.2637,.2151,.5513;.2557,.6404,1.9224;-.3966,1.5145,1.9889;1.2782,.9293,2.178;.3076,-.5797,-1.9206;1.353,-.7809,-2.1829;-.2481,-1.5223,-1.9867;-.2936,.4633,-2.8945;.2693,1.3997,-2.8702;-1.3494,.6452,-2.6791;-.1836,-.0902,-4.1413;-.2424,-.4892,2.8397;.4124,-1.3633,2.7852;-1.2732,-.7675,2.6042;-.1971,.0259,4.1089; 0.000000 1.146934 0.000000 2.582409 1.435615 0.000000 3.097742 2.047258 1.092736 0.000000 3.085812 2.045834 1.092796 1.784158 0.000000 1.450029 2.596891 4.032396 4.490669 4.474084 0.000000 2.064149 3.107150 4.480826 5.072892 4.684821 1.096420 0.000000 2.068191 3.118026 4.495856 5.005028 5.068011 1.096209 1.775293 0.000000 2.501077 3.499373 4.851405 4.996379 5.330838 1.548468 2.183026 2.183733 0.000000 2.797737 3.620771 4.852461 4.905926 5.169479 2.195754 2.530184 3.096198 1.092858 0.000000 2.805164 3.636258 4.873463 4.842940 5.529574 2.195772 3.095637 2.527930 1.092815 1.796105 0.000000 3.634017 4.723741 6.123385 6.340377 6.565792 2.326488 2.583344 2.587946 1.368543 2.010097 2.009463 0.000000 3.434871 2.447252 1.538008 2.182316 2.182231 4.792816 5.277949 4.935769 5.813011 6.035984 5.741923 6.992665 0.000000 3.541584 2.739385 2.187197 3.093616 2.524786 4.771799 5.089850 4.820100 6.007878 6.295972 6.082534 7.067783 1.093470 0.000000 3.560024 2.746257 2.187369 2.520806 3.093619 4.796635 5.460144 4.764135 5.719257 6.086466 5.469406 6.866409 1.093440 1.796944 0.000000 4.674134 3.592348 2.315895 2.598075 2.592539 6.080841 6.529998 6.289407 7.017739 7.128348 6.912920 8.251067 1.370521 2.013352 2.012898 0.000000 12.3822298 0.5041791 0.4981924 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 16 MxSgA2= 16. 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. NBasis= 192 RedAO= T EigKep= 1.51D-05 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 16 MxSgA2= 16. 1 3.36074667e-01 6.61361106e-02 -1.54094397e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 7 6 1 1 6 1 1 6 1 1 9 6 1 1 9 0.000029648 -0.000854720 -0.001775633 -0.001137640 -0.001540977 0.006072992 0.003549054 0.008199492 -0.010655161 -0.000983837 -0.000403591 0.002529572 0.000028161 -0.000653270 0.002564938 0.000433245 0.000227951 0.000523117 0.000254146 0.000012378 0.000088769 -0.000149110 -0.000163705 0.000199302 -0.000476741 0.000653047 -0.001040467 0.000032769 -0.000024391 -0.000001315 -0.000085505 -0.000127623 -0.000062532 0.000101687 0.000043860 0.000802946 -0.003175988 -0.013528541 -0.007448485 0.001783205 -0.001275335 -0.002363698 -0.001607008 -0.000365349 -0.002775499 0.001403915 0.009800775 0.013341155 0.013528541 0.004084628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -449.361955876493 -449.361957696054 -0.000001819561 -449.361957803063 -0.000000107009 -449.361957804689 -0.000000001626 -449.361957805118 -0.000000000429 -449.361957805147 -0.000000000029 -449.361957805158 -0.000000000011 -449.361957805 7 4.456376015241e+02 -1.730626549878e+03 4.914250372110e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=347032374. IVT= 132630 IEndB= 132630 NGot= 2952790016 MDV= 2609352075 LenX= 2609352075 LenY= 2609314770 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. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT2950.900S Mon Dec 9 23:05:56 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N C H H C H H C H H F C H H F 0.488393 0.012850 -0.272270 0.247405 0.248130 -0.646477 0.278893 0.278048 0.067326 0.194915 0.193382 -0.262719 0.067935 0.186186 0.185164 -0.267161 1.00000 -10.56640 -10.55783 -10.55319 -1.47156 -1.46650 -1.33266 -1.13523 -1.09620 -0.96348 -0.94767 -0.84986 -0.81638 -0.80810 -0.79357 -0.77326 -0.75373 -0.73772 -0.73707 -0.72166 -0.70825 -0.67813 -0.65255 -0.61049 -0.59912 -0.59652 -0.59221 -0.16540 -0.15768 -0.09956 -0.06273 -0.05684 -0.05074 -0.03801 -0.02649 -0.02222 -0.01546 -0.01378 -0.01125 0.00978 0.01640 0.01939 0.02671 0.03056 0.04731 0.06153 0.06631 0.07205 0.07741 0.08403 0.09880 0.10244 0.10380 0.11328 0.12732 0.14166 0.15186 0.16528 0.17190 0.17850 0.19077 0.19368 0.19674 0.20716 0.22739 0.25529 0.26839 0.28618 0.30283 0.30422 0.32149 0.33075 0.33711 0.35010 0.37735 0.48020 0.50124 0.52753 0.54320 0.56866 0.57336 0.59707 0.60828 0.62445 0.64591 0.67311 0.69943 0.74346 0.77518 0.77862 0.81346 0.81588 0.83857 0.84629 0.86868 0.89870 0.94588 0.97684 0.98758 0.99500 1.00897 1.02545 1.13551 1.14489 1.20751 1.25215 1.27200 1.30045 1.32384 1.34171 1.36193 1.41877 1.48035 1.48988 1.50940 1.53535 1.53712 1.55666 1.56973 1.60621 1.61460 1.61590 1.64785 1.67117 1.69161 1.72168 1.73785 1.73939 1.78128 1.79320 1.81776 1.85602 1.87891 1.91430 1.93218 1.93471 1.96270 1.96824 1.97840 1.98363 2.01668 2.03521 2.05077 2.06406 2.06673 2.08355 2.11703 2.15348 2.18084 2.22108 2.30871 2.31410 2.33037 2.38512 2.42108 2.44608 2.55695 2.56999 2.62279 2.63273 2.68927 2.71573 2.74650 2.76471 2.78826 2.79586 2.93649 2.94195 2.99178 3.11703 3.13141 3.18215 3.21422 3.24060 3.30036 3.31147 3.32286 3.40684 3.41633 3.58409 4.15916 4.24116 4.42813 4.43742 4.66626 4.69629 5.42027 5.45416 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C N C H H C H H C H H F C H H F 0.492064 0.018535 -0.281431 0.249291 0.250486 -0.654002 0.279160 0.277530 0.069738 0.194547 0.193674 -0.261991 0.067441 0.189514 0.189182 -0.273739 1.00000 3.33586448e-01 1.95836389e-02 -1.87463286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8479 0.0498 -0.4765 0.9739 -39.6655 -38.0658 -42.4679 -0.1174 0.0832 -0.9026 0.4009 2.0006 -2.4015 -0.1174 0.0832 -0.9026 -1.2142 -0.7523 -0.8537 -0.8809 -0.2151 -0.4403 3.7461 1.8915 0.3940 3.1079 -71.3265 -106.1241 -2296.1315 0.1940 -0.8582 0.3569 3.1829 3.1381 -39.7762 -29.6318 -312.7199 -307.2619 1.5596 -0.1402 -0.7081 0 -449.3619578 9.303E-9 6.54E-6 0.298085,1.4874025,-1.7854875,-0.0872856,0.061821,-0.6710793 C01 [X(C5H8F2N1)] 0.3241365 0.0099801 -0.1833031 0.000001913 -0.000002033 0.000001937 -0.000001297 0.000003485 -0.000000932 -0.000002133 -0.000002347 -0.000003366 -0.000000054 0.000009142 -0.000004322 -0.000001029 0.000006481 -0.000001892 -0.000000077 -0.000007374 0.000004073 0.000002054 -0.000010487 0.000004883 0.000000171 -0.000006504 0.000005040 0.000006559 -0.000009888 -0.000003330 0.000007353 -0.000010401 -0.000004189 0.000005792 -0.000006816 -0.000004286 0.000006110 -0.000014715 -0.000000122 -0.000005239 0.000014739 0.000000710 -0.000007784 0.000009302 0.000006353 -0.000005771 0.000011438 -0.000000110 -0.000006567 0.000015980 -0.000000447 112.0570064 AuxInfo=1/0/N:1;3;6;9;13;12;16;2;4;5;7;8;10;11;14;15/rA:16nC0N0C0H0H0C0H0H0C0H0H0F0C0H0H0F0/rB:;;;;;;;;;;;;;;;/rC:.2811,-.1449,-.5376;.2637,.2151,.5513;.2557,.6404,1.9224;-.3966,1.5145,1.9889;1.2782,.9293,2.178;.3076,-.5797,-1.9206;1.353,-.7809,-2.1829;-.2481,-1.5223,-1.9867;-.2936,.4633,-2.8945;.2693,1.3997,-2.8702;-1.3494,.6452,-2.6791;-.1836,-.0902,-4.1413;-.2424,-.4892,2.8397;.4124,-1.3633,2.7852;-1.2732,-.7675,2.6042;-.1971,.0259,4.1089; Gaussian 09 GINC-KIMIK2140 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0570064 AuxInfo=1/0/N:1;3;6;9;13;12;16;2;4;5;7;8;10;11;14;15/rA:16nC0N0C0H0H0C0H0H0C0H0H0F0C0H0H0F0/rB:;;;;;;;;;;;;;;;/rC:.2811,-.1449,-.5376;.2637,.2151,.5513;.2557,.6404,1.9224;-.3966,1.5145,1.9889;1.2782,.9293,2.178;.3076,-.5797,-1.9206;1.353,-.7809,-2.1829;-.2481,-1.5223,-1.9867;-.2936,.4633,-2.8945;.2693,1.3997,-2.8702;-1.3494,.6452,-2.6791;-.1836,-.0902,-4.1413;-.2424,-.4892,2.8397;.4124,-1.3633,2.7852;-1.2732,-.7675,2.6042;-.1971,.0259,4.1089; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 14 12 1 1 12 1 1 12 1 1 19 12 1 1 19 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 18.9984033 12.0000000 1.0078250 1.0078250 18.9984033 0 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -6.7500000 -3.6000000 -1.0000000 -1.0000000 -6.7500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-4577.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 6 6 6 9 9 9 13 13 13 2 6 3 4 5 13 7 8 9 10 11 12 14 15 16 1.1469 1.45 1.4356 1.0927 1.0928 1.538 1.0964 1.0962 1.5485 1.0929 1.0928 1.3685 1.0935 1.0934 1.3705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 1 1 7 7 8 6 6 6 10 10 11 3 3 3 14 14 15 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 4 5 13 5 13 13 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 107.3611 107.2461 110.7228 109.4421 110.9706 110.9603 107.497 107.8252 113.0057 108.1263 110.0785 110.1464 111.2966 111.3007 105.6298 110.5233 108.9875 108.9387 111.3161 111.3317 105.4008 110.507 109.0763 109.0412 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 2 1 2 1 1 2 1 2 6 3 6 3 11 15 11 15 -1 -1 -2 -2 179.5913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6212 179.021 178.5664 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 4 4 4 5 5 5 13 13 13 2 2 2 4 4 4 5 5 5 1 1 1 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 7 8 9 7 8 9 7 8 9 14 15 16 14 15 16 14 15 16 10 11 12 10 11 12 10 11 12 134.7191 -108.9166 13.2661 17.078 133.4423 -104.375 -103.7769 12.5873 134.7701 61.4594 -62.3263 179.5835 -179.4189 56.7954 -61.2949 -57.5117 178.7026 60.6123 61.3905 -62.3796 179.5336 -58.8062 177.4237 59.3369 -177.9453 58.2846 -59.8022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00030 0.00193 0.00197 0.02572 0.02931 0.03335 0.03460 0.04212 0.04618 0.04998 0.05137 0.05634 0.06519 0.07756 0.07819 0.08900 0.10269 0.10778 0.11745 0.13302 0.13729 0.16256 0.16910 0.17155 0.17791 0.23882 0.24735 0.28329 0.28407 0.32757 0.32840 0.34168 0.34441 0.34504 0.34620 0.34673 0.34891 0.35044 0.35587 0.42764 0.42918 1.38721 Angle between quadratic step and forces= 78.25 degrees. 1 2 0.00015348 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.16739 2.74016 2.71292 2.06497 2.06509 2.90641 2.07193 2.07153 2.92618 2.06520 2.06512 2.58617 2.06636 2.06630 2.58991 1.87380 1.87180 1.93248 1.91012 1.93680 1.93662 1.87618 1.88190 1.97232 1.88716 1.92123 1.92242 1.94249 1.94256 1.84359 1.92900 1.90219 1.90134 1.94283 1.94310 1.83959 1.92871 1.90374 1.90313 3.13446 3.13498 3.12451 3.11657 2.35129 -1.90095 0.23154 0.29807 2.32901 -1.82169 -1.81125 0.21969 2.35218 1.07267 -1.08780 3.13432 -3.13145 0.99127 -1.06980 -1.00377 3.11895 1.05788 1.07147 -1.08873 3.13345 -1.02636 3.09663 1.03562 -3.10573 1.01726 -1.04375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00002 -0.00026 -0.00027 -0.00025 -0.00022 -0.00023 -0.00021 -0.00026 -0.00027 -0.00025 0.00022 0.00022 0.00022 0.00023 0.00023 0.00023 0.00019 0.00019 0.00019 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00002 -0.00026 -0.00027 -0.00025 -0.00022 -0.00023 -0.00021 -0.00026 -0.00027 -0.00025 0.00022 0.00022 0.00022 0.00023 0.00023 0.00023 0.00019 0.00019 0.00019 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 2.16739 2.74016 2.71291 2.06498 2.06509 2.90640 2.07193 2.07153 2.92618 2.06520 2.06512 2.58617 2.06636 2.06630 2.58991 1.87381 1.87179 1.93252 1.91010 1.93677 1.93664 1.87617 1.88191 1.97233 1.88716 1.92122 1.92242 1.94249 1.94256 1.84359 1.92899 1.90220 1.90134 1.94285 1.94311 1.83958 1.92870 1.90374 1.90313 3.13446 3.13502 3.12451 3.11655 2.35103 -1.90122 0.23129 0.29784 2.32877 -1.82190 -1.81151 0.21942 2.35193 1.07289 -1.08758 3.13454 -3.13122 0.99149 -1.06957 -1.00358 3.11914 1.05807 1.07143 -1.08876 3.13342 -1.02639 3.09660 1.03560 -3.10575 1.01724 -1.04376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000468 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.693182e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 6 6 6 9 9 9 13 13 13 2 6 3 4 5 13 7 8 9 10 11 12 14 15 16 1.1469 1.45 1.4356 1.0927 1.0928 1.538 1.0964 1.0962 1.5485 1.0929 1.0928 1.3685 1.0935 1.0934 1.3705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 7 7 8 6 6 6 10 10 11 3 3 3 14 14 15 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 4 5 13 5 13 13 7 8 9 8 9 9 10 11 12 11 12 12 14 15 16 15 16 16 107.3611 107.2461 110.7228 109.4421 110.9706 110.9603 107.497 107.8252 113.0057 108.1263 110.0785 110.1464 111.2966 111.3007 105.6298 110.5233 108.9875 108.9387 111.3161 111.3317 105.4008 110.507 109.0763 109.0412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 2 1 2 1 2 1 6 3 6 11 15 11 -1 -1 -2 179.5913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6212 179.021 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 4 4 4 5 5 5 13 13 13 2 2 2 4 4 4 5 5 5 1 1 1 7 7 7 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 7 8 9 7 8 9 7 8 9 14 15 16 14 15 16 14 15 16 10 11 12 10 11 12 10 11 134.7191 -108.9166 13.2661 17.078 133.4423 -104.375 -103.7769 12.5873 134.7701 61.4594 -62.3263 179.5835 -179.4189 56.7954 -61.2949 -57.5117 178.7026 60.6123 61.3905 -62.3796 179.5336 -58.8062 177.4237 59.3369 -177.9453 58.2846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 16 16 16 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0062411786 0.000000 1.146934 0.000000 2.582409 1.435615 0.000000 3.097742 2.047258 1.092736 0.000000 3.085812 2.045834 1.092796 1.784158 0.000000 1.450029 2.596891 4.032396 4.490669 4.474084 0.000000 2.064149 3.107150 4.480826 5.072892 4.684821 1.096420 0.000000 2.068191 3.118026 4.495856 5.005028 5.068011 1.096209 1.775293 0.000000 2.501077 3.499373 4.851405 4.996379 5.330838 1.548468 2.183026 2.183733 0.000000 2.797737 3.620771 4.852461 4.905926 5.169479 2.195754 2.530184 3.096198 1.092858 0.000000 2.805164 3.636258 4.873463 4.842940 5.529574 2.195772 3.095637 2.527930 1.092815 1.796105 0.000000 3.634017 4.723741 6.123385 6.340377 6.565792 2.326488 2.583344 2.587946 1.368543 2.010097 2.009463 0.000000 3.434871 2.447252 1.538008 2.182316 2.182231 4.792816 5.277949 4.935769 5.813011 6.035984 5.741923 6.992665 0.000000 3.541584 2.739385 2.187197 3.093616 2.524786 4.771799 5.089850 4.820100 6.007878 6.295972 6.082534 7.067783 1.093470 0.000000 3.560024 2.746257 2.187369 2.520806 3.093619 4.796635 5.460144 4.764135 5.719257 6.086466 5.469406 6.866409 1.093440 1.796944 0.000000 4.674134 3.592348 2.315895 2.598075 2.592539 6.080841 6.529998 6.289407 7.017739 7.128348 6.912920 8.251067 1.370521 2.013352 2.012898 0.000000 12.3822298 0.5041791 0.4981924 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. NBasis= 192 RedAO= T EigKep= 1.51D-05 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -449.361957805160 -449.361957805 1 4.456375979939e+02 -1.730626550668e+03 4.914250415316e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=347032374. IVT= 132630 IEndB= 132630 NGot= 2952790016 MDV= 2609352075 LenX= 2609352075 LenY= 2609314770 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. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. MDV= 2952789660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=346905130. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.79D-15 1.96D-09 XBig12= 3.29D+01 2.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.79D-15 1.96D-09 XBig12= 2.59D+00 2.25D-01. 48 vectors produced by pass 2 Test12= 9.79D-15 1.96D-09 XBig12= 4.89D-02 2.87D-02. 48 vectors produced by pass 3 Test12= 9.79D-15 1.96D-09 XBig12= 2.90D-04 2.43D-03. 48 vectors produced by pass 4 Test12= 9.79D-15 1.96D-09 XBig12= 1.54D-06 1.50D-04. 48 vectors produced by pass 5 Test12= 9.79D-15 1.96D-09 XBig12= 7.02D-09 9.76D-06. 39 vectors produced by pass 6 Test12= 9.79D-15 1.96D-09 XBig12= 3.12D-11 7.53D-07. 4 vectors produced by pass 7 Test12= 9.79D-15 1.96D-09 XBig12= 1.30D-13 3.98D-08. 3 vectors produced by pass 8 Test12= 9.79D-15 1.96D-09 XBig12= 2.18D-15 8.40D-09. 1 vectors produced by pass 9 Test12= 9.79D-15 1.96D-09 XBig12= 6.05D-17 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 335 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 46.775 -0.237 50.545 -0.012 6.081 90.441 50.857 -0.241 54.639 -0.310 10.120 85.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1022.200S Mon Dec 9 23:07:21 2024 -10.56640 -10.55783 -10.55319 -1.47156 -1.46650 -1.33266 -1.13523 -1.09620 -0.96348 -0.94767 -0.84986 -0.81638 -0.80810 -0.79357 -0.77326 -0.75373 -0.73772 -0.73707 -0.72166 -0.70825 -0.67813 -0.65255 -0.61049 -0.59912 -0.59652 -0.59221 -0.16540 -0.15768 -0.09956 -0.06273 -0.05684 -0.05074 -0.03801 -0.02649 -0.02222 -0.01546 -0.01378 -0.01125 0.00978 0.01640 0.01939 0.02671 0.03056 0.04731 0.06153 0.06631 0.07205 0.07741 0.08403 0.09880 0.10244 0.10380 0.11328 0.12732 0.14166 0.15186 0.16528 0.17190 0.17850 0.19077 0.19368 0.19674 0.20716 0.22739 0.25529 0.26839 0.28618 0.30283 0.30422 0.32149 0.33075 0.33711 0.35010 0.37735 0.48020 0.50124 0.52753 0.54320 0.56866 0.57336 0.59707 0.60828 0.62445 0.64591 0.67311 0.69943 0.74346 0.77518 0.77862 0.81346 0.81588 0.83857 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1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 16 C N C C C F C F 0.492064 0.018535 0.218346 -0.097312 0.457959 -0.261991 0.446137 -0.273739 1.00000 3.33586549e-01 1.95834483e-02 -1.87463878e-01 4.67750321e+01 -2.37184281e-01 5.05446260e+01 -1.23837238e-02 6.08099379e+00 9.04413755e+01 -54.6235 0.0005 0.0009 0.0011 5.8891 10.4872 49.9540 63.2133 81.1442 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.5064 60.0644 68.6397 98.7783 133.6047 240.8906 317.5575 338.2149 420.6514 494.3213 535.1992 792.8215 795.5516 807.5293 1012.0760 1046.2076 1087.4979 1092.7081 1133.3920 1139.2953 1139.6530 1242.2156 1261.7240 1302.0744 1316.1694 1316.5780 1344.0324 1440.3765 1442.8546 1451.4238 1477.8397 1523.3244 1536.1475 2505.3526 3079.8395 3093.0071 3103.3902 3112.0763 3138.9772 3159.7982 3174.6670 3183.6137 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