Gaussian 09 GINC-KIMIK2143 EGARCIAP ts EM64L-G09RevD.01 10-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 23 23 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FTS #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 179.05360959999996 1 1 AuxInfo=1/0/N:1;3;12;16;20;21;22;23;2;6;9;15;4;5;7;8;10;11;13;14;17;18;19/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3111,.8027,.2155;.7618,1.3334,-.7537;-1.1358,1.1225,-.5911;-1.6343,1.4801,.3202;-1.1526,1.931,-1.3258;2.9757,.8717,.3377;3.4848,.1994,-.1585;3.5697,1.6169,.4652;4.2497,-1.131,-1.0507;4.5214,-1.0563,-1.9704;4.8698,-1.7359,-.6327;.3834,.1155,1.5402;.8966,-.8427,1.3661;1.0374,.7427,2.1633;-.9115,-.015,2.0162;-.9733,-.5846,3.3265;-.452,.0532,4.0485;-2.0295,-.6409,3.5813;-.539,-1.5903,3.3302;-1.6555,-.1907,-1.1637;-2.929,.0908,-1.6001;-1.7228,-1.1557,-.222;-.9033,-.5895,-2.2114; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2292.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(calcfc,ts,noeigentest,maxstep=7) freq=noraman wb97xd 6-31+g(d, 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=7,10=4,11=1,14=-1,18=20,26=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 1/5=1,8=7,11=1,14=-1,18=20,26=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 ts 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 14 12 1 1 16 1 1 16 1 1 12 1 1 16 12 1 1 1 12 19 19 19 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 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 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 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 16 16 16 20 20 20 2 3 6 12 6 4 5 20 7 8 14 9 10 11 13 14 15 16 17 18 19 21 22 23 1.1934 1.6871 2.6683 1.4941 2.5111 1.0985 1.0925 1.524 0.9785 0.9614 2.6658 1.7752 0.9619 0.9618 1.1008 1.0998 1.3858 1.4301 1.0954 1.088 1.0954 1.3753 1.35 1.35 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 3 3 6 1 1 1 4 4 5 1 1 1 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 15 15 15 17 17 18 3 3 3 21 21 22 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 16 16 16 16 16 16 20 20 20 20 20 20 3 12 6 12 12 4 5 20 5 20 20 7 8 14 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 18 19 18 19 19 21 22 23 22 23 23 81.4502 155.0023 150.8565 123.5457 85.5818 93.109 118.3587 107.9823 108.0602 115.9381 112.3178 118.5966 130.0239 45.8959 111.3887 117.3797 70.4599 106.1589 133.8172 113.3199 122.9582 122.0476 106.403 106.4231 105.5949 107.6178 107.9833 114.0817 114.502 94.1264 113.1173 110.5762 106.087 110.59 109.7383 110.097 109.6737 104.9863 111.7714 110.8603 108.7555 109.2767 110.9751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 6 6 7 7 9 9 20 20 -1 -2 174.4818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.1105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 2 6 6 6 12 12 12 3 3 3 12 12 12 2 2 2 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 1 2 2 8 8 14 14 1 2 7 8 1 13 15 1 13 14 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 15 15 15 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 15 15 15 16 16 16 4 5 20 4 5 20 4 5 20 7 8 14 7 8 14 13 14 15 13 14 15 13 14 15 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 10 11 12 12 12 12 6 6 6 16 16 16 17 18 19 -135.8446 -23.3789 105.5894 -137.6463 -25.1805 103.7877 44.4794 156.9452 -74.0866 -78.6735 71.9871 156.5906 99.5497 -109.7897 -25.1862 -64.6253 49.9849 172.6957 114.6163 -130.7734 -8.0626 -64.3455 50.2647 172.9755 169.9813 52.2496 -72.1312 67.197 -50.5347 -174.9155 -57.7152 -175.4469 60.1723 90.4494 -123.4188 62.6803 -151.1879 -67.3531 78.7787 142.6681 -71.2001 35.3027 46.9482 -54.3415 159.1832 -50.3039 63.2248 -168.5033 -176.1986 65.9713 -59.1522 61.4871 -179.5856 -60.728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-06 133 138 0.10000e-02 0.10000e-05 F 23 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= 283 RedAO= T EigKep= 1.50D-05 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 Berny optimization. saddle point Step number 38 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02560 0.00033 0.00060 0.00124 0.00211 0.00230 0.00269 0.00328 0.00381 0.00402 0.00533 0.00600 0.00651 0.00856 0.01080 0.01117 0.01393 0.01918 0.01963 0.02795 0.03522 0.04127 0.04824 0.05801 0.05914 0.06328 0.08370 0.08579 0.08629 0.08659 0.09733 0.10043 0.10611 0.11230 0.13612 0.14712 0.17854 0.18774 0.19037 0.20446 0.22275 0.22581 0.23180 0.25289 0.27986 0.30323 0.32848 0.33793 0.33938 0.34019 0.34328 0.35415 0.36048 0.36340 0.38139 0.43388 0.45307 0.47780 0.49891 0.55593 0.56087 0.56543 0.93760 4.240444801e-13 0.00000000e+00 Linear search 1 2 0.00040346 0.00000012 0.00000009 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.25644 3.20345 4.99750 2.82125 4.60276 2.08628 2.05885 2.88653 1.85151 1.81721 4.88082 3.32630 1.81745 1.81751 2.08010 2.07723 2.61990 2.70577 2.06854 2.05594 2.06957 2.51465 2.53509 2.51096 1.39261 2.74099 2.55837 2.14950 1.57519 1.58015 2.08448 1.92632 1.90248 1.96693 1.96903 2.03693 2.28937 0.81418 1.93279 2.03749 1.26238 1.85717 2.20611 2.09022 2.16096 2.13721 1.85932 1.86393 1.83268 1.86204 1.90422 1.98538 2.00336 1.81594 1.97984 1.92894 1.85001 1.92524 1.91603 1.92529 1.91699 1.88006 1.92941 1.94765 1.90329 1.91112 1.89195 3.04457 3.21584 -2.61980 -0.66010 1.66455 -2.65113 -0.69143 1.63322 0.51327 2.47297 -1.48557 -1.42002 1.18619 2.83832 1.70248 -1.97450 -0.32236 -1.45985 0.56080 2.69425 1.70325 -2.55928 -0.42583 -1.42578 0.59487 2.72832 2.72976 0.65181 -1.45520 0.99208 -1.08586 3.09031 -1.17177 3.03347 0.92646 1.49368 -2.18194 1.00139 -2.67423 -1.25258 1.35499 2.40112 -1.27450 0.45954 0.61648 -1.18319 2.55748 -0.63289 1.35974 -2.67180 3.06207 1.01158 -1.19904 1.08258 -3.12549 -1.05120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00029 -0.00020 -0.00001 0.00004 0.00005 -0.00002 -0.00004 0.00061 -0.00058 0.00030 0.00025 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00014 -0.00002 -0.00001 -0.00003 -0.00021 -0.00020 -0.00022 -0.00001 0.00000 -0.00003 0.00070 0.00085 0.00008 0.00053 0.00069 -0.00008 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00020 0.00019 0.00020 -0.00003 -0.00002 -0.00005 -0.00007 -0.00006 -0.00008 -0.00004 -0.00004 -0.00006 -0.00112 0.00006 -0.00113 0.00005 -0.00116 0.00002 -0.00088 0.00030 0.00010 0.00016 0.00021 0.00027 -0.00014 -0.00015 -0.00015 -0.00006 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00029 -0.00020 -0.00001 0.00004 0.00005 -0.00002 -0.00004 0.00061 -0.00058 0.00030 0.00025 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00024 -0.00014 -0.00002 -0.00001 -0.00003 -0.00021 -0.00020 -0.00022 -0.00001 0.00000 -0.00003 0.00070 0.00085 0.00008 0.00053 0.00069 -0.00008 0.00010 0.00010 0.00010 0.00009 0.00009 0.00009 0.00020 0.00019 0.00020 -0.00003 -0.00002 -0.00005 -0.00007 -0.00006 -0.00008 -0.00004 -0.00004 -0.00006 -0.00112 0.00006 -0.00113 0.00005 -0.00116 0.00002 -0.00088 0.00030 0.00010 0.00016 0.00021 0.00027 -0.00014 -0.00015 -0.00015 -0.00006 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 2.25645 3.20345 4.99746 2.82126 4.60274 2.08628 2.05885 2.88653 1.85151 1.81721 4.88105 3.32626 1.81745 1.81751 2.08010 2.07722 2.61990 2.70577 2.06854 2.05594 2.06957 2.51474 2.53507 2.51094 1.39262 2.74099 2.55838 2.14950 1.57519 1.58017 2.08448 1.92633 1.90247 1.96694 1.96901 2.03722 2.28917 0.81417 1.93283 2.03754 1.26236 1.85713 2.20673 2.08964 2.16125 2.13746 1.85936 1.86392 1.83271 1.86204 1.90421 1.98538 2.00336 1.81579 1.97985 1.92894 1.85001 1.92524 1.91603 1.92529 1.91699 1.88003 1.92943 1.94766 1.90328 1.91112 1.89195 3.04482 3.21569 -2.61982 -0.66010 1.66452 -2.65134 -0.69162 1.63300 0.51326 2.47297 -1.48559 -1.41933 1.18704 2.83841 1.70301 -1.97381 -0.32244 -1.45975 0.56090 2.69435 1.70334 -2.55920 -0.42574 -1.42558 0.59506 2.72852 2.72973 0.65179 -1.45525 0.99202 -1.08592 3.09022 -1.17181 3.03343 0.92640 1.49256 -2.18188 1.00026 -2.67418 -1.25374 1.35500 2.40024 -1.27420 0.45964 0.61664 -1.18298 2.55775 -0.63303 1.35959 -2.67195 3.06200 1.01152 -1.19908 1.08252 -3.12554 -1.05125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000002 0.001740 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.238052e-09 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 1 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 16 16 16 20 20 20 2 3 6 12 6 4 5 20 7 8 14 9 10 11 13 14 15 16 17 18 19 21 22 23 1.1941 1.6952 2.6446 1.4929 2.4357 1.104 1.0895 1.5275 0.9798 0.9616 2.5828 1.7602 0.9618 0.9618 1.1007 1.0992 1.3864 1.4318 1.0946 1.088 1.0952 1.3307 1.3415 1.3287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 3 3 6 1 1 1 4 4 5 1 1 1 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 15 15 15 17 17 18 3 3 3 21 21 22 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 16 16 16 16 16 16 20 20 20 20 20 20 3 12 6 12 12 4 5 20 5 20 20 7 8 14 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 18 19 18 19 19 21 22 23 22 23 23 79.7909 157.0473 146.584 123.1574 90.2517 90.5358 119.432 110.3699 109.0039 112.697 112.8173 116.7077 131.171 46.6488 110.7405 116.7397 72.329 106.4081 126.401 119.7609 123.8137 122.4529 106.5313 106.7955 105.0049 106.6873 109.1038 113.7537 114.7843 104.0454 113.4366 110.5202 105.9977 110.308 109.7805 110.311 109.8356 107.7193 110.5469 111.5924 109.0502 109.4989 108.4005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 6 7 9 20 -1 174.4411 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 6 6 6 12 12 12 3 3 3 12 12 12 2 2 2 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 1 2 2 8 8 14 14 1 2 7 8 1 13 15 1 13 14 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 15 15 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 15 15 15 16 16 4 5 20 4 5 20 4 5 20 7 8 14 7 8 14 13 14 15 13 14 15 13 14 15 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 10 11 12 12 12 12 6 6 6 16 16 16 17 18 -150.1036 -37.8207 95.3716 -151.8986 -39.6158 93.5766 29.4081 141.6909 -85.1167 -81.3613 67.9637 162.624 97.5448 -113.1302 -18.4699 -83.6434 32.1314 154.3691 97.5891 -146.6361 -24.3984 -81.6913 34.0835 156.3212 156.4038 37.3462 -83.3768 56.8423 -62.2154 177.0616 -67.1373 173.8051 53.0821 85.5814 -125.016 57.3754 -153.222 -71.7677 77.635 137.5738 -73.0236 26.3298 35.3219 -67.7919 146.5326 -36.2617 77.9073 -153.0829 175.4435 57.9591 -68.6999 62.027 -179.0776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0118812096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.05360959999996 AuxInfo=1/0/N:1;3;12;16;20;21;22;23;2;6;9;15;4;5;7;8;10;11;13;14;17;18;19/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3111,.8027,.2155;.7618,1.3334,-.7537;-1.1358,1.1225,-.5911;-1.6343,1.4801,.3202;-1.1526,1.931,-1.3258;2.9757,.8717,.3377;3.4848,.1994,-.1585;3.5697,1.6169,.4653;4.2497,-1.131,-1.0507;4.5214,-1.0563,-1.9704;4.8698,-1.7359,-.6327;.3834,.1155,1.5402;.8966,-.8426,1.3661;1.0374,.7427,2.1633;-.9115,-.015,2.0162;-.9733,-.5846,3.3265;-.452,.0532,4.0485;-2.0296,-.6409,3.5813;-.5389,-1.5903,3.3302;-1.6555,-.1907,-1.1637;-2.929,.0908,-1.6001;-1.7228,-1.1557,-.222;-.9033,-.5895,-2.2114; 0.000000 1.193391 0.000000 1.687111 1.916212 0.000000 2.062561 2.629836 1.098535 0.000000 2.406452 2.085543 1.092537 1.773294 0.000000 2.668305 2.511064 4.222539 4.649957 4.575159 0.000000 3.252178 3.009156 4.731766 5.298546 5.085957 0.978489 0.000000 3.368061 3.074135 4.847873 5.207783 5.060310 0.961429 1.550938 0.000000 4.566814 4.281015 5.856083 6.581708 6.215854 2.749904 1.775175 3.211163 0.000000 5.095159 4.617903 6.217165 7.040727 6.444626 3.381369 2.436023 3.739487 0.961851 0.000000 5.286392 5.129383 6.651278 7.318023 7.084896 3.365848 2.426588 3.759868 0.961823 1.540376 0.000000 1.494065 2.624570 2.804356 2.724234 3.724126 2.955986 3.537158 3.682681 4.818224 5.551584 5.317600 0.000000 2.091380 3.040866 3.438486 3.590862 4.374763 2.884320 3.179508 3.742481 4.143416 4.931225 4.536467 1.100766 0.000000 2.079731 2.988981 3.529063 3.328525 4.287483 2.665774 3.416978 3.171729 4.915281 5.697535 5.352398 1.099805 1.780111 0.000000 2.325062 3.505809 2.853514 2.373653 3.874810 4.325956 4.909498 5.014923 6.106582 6.818636 6.588014 1.385777 2.092109 2.096211 0.000000 3.640392 4.830875 4.276507 3.706471 5.291916 5.162169 5.712655 5.802722 6.836558 7.646612 7.151369 2.349809 2.721413 2.675385 1.430067 0.000000 3.979468 5.116032 4.810150 4.163484 5.735909 5.117534 5.763580 5.608811 7.036410 7.886237 7.309993 2.644548 3.133146 2.499560 2.084713 1.095381 0.000000 4.346386 5.521040 4.617097 3.910207 5.609215 6.153152 6.715699 6.794010 7.818292 8.597024 8.158316 3.249705 3.675621 3.651216 2.022682 1.088043 1.785696 0.000000 4.018740 5.188277 4.805456 4.437025 5.869784 5.231551 5.618252 5.947645 6.506549 7.347693 6.706748 2.639041 2.545084 3.047848 2.084924 1.095435 1.795674 1.785032 0.000000 2.599298 2.886930 1.523971 2.234682 2.186475 4.983031 5.252199 5.763956 5.980687 6.289166 6.726739 3.400222 3.652107 4.380893 3.270525 4.558767 5.354920 4.780966 4.837420 0.000000 3.781663 3.985259 2.301717 2.700683 2.572313 6.263358 6.574719 6.987627 7.302631 7.547214 8.068058 4.564367 4.929957 5.506432 4.142373 5.343440 6.167978 5.309558 5.731169 1.375301 0.000000 2.857141 3.556892 2.381419 2.692442 3.327320 5.147722 5.381393 6.014103 6.029758 6.485044 6.630768 3.026056 3.079131 4.112500 2.639939 3.671500 4.616708 3.850279 3.769441 1.350000 2.215378 0.000000 3.050006 2.931680 2.368586 3.350539 2.683079 4.866128 4.908396 5.660360 5.309801 5.450033 6.093864 4.028221 4.012734 4.967827 4.266494 5.538335 6.308988 5.901410 5.643035 1.350000 2.222574 2.224808 0.000000 0.8391828 0.5245414 0.3894025 -19.41745 -14.75722 -10.73479 -10.61346 -10.58516 -10.56835 -10.48442 -1.57265 -1.49498 -1.48208 -1.33102 -1.30629 -1.26351 -1.24473 -1.07541 -1.04534 -0.94133 -0.91859 -0.85642 -0.84515 -0.83720 -0.82187 -0.77046 -0.76792 -0.76220 -0.75444 -0.73813 -0.73309 -0.71382 -0.70975 -0.69611 -0.68382 -0.67479 -0.66914 -0.65696 -0.65384 -0.64724 -0.64018 -0.62695 -0.60438 -0.58157 -0.54788 -0.53833 -0.51703 -0.21609 -0.14000 -0.08028 -0.06168 -0.03913 -0.02984 -0.02163 -0.01347 -0.00565 0.00183 0.00654 0.00959 0.01459 0.02725 0.02997 0.04143 0.04314 0.04769 0.05203 0.06089 0.06929 0.07470 0.08449 0.08747 0.08934 0.09711 0.10437 0.10539 0.12223 0.12892 0.13044 0.13372 0.14271 0.14893 0.16212 0.16366 0.17450 0.17556 0.18022 0.19125 0.19485 0.20336 0.20424 0.20745 0.21915 0.22958 0.23688 0.24109 0.24912 0.25290 0.25907 0.26369 0.26962 0.27720 0.28894 0.29935 0.30944 0.31688 0.32138 0.33362 0.33859 0.34760 0.36429 0.37567 0.37779 0.39601 0.41752 0.43216 0.44767 0.45881 0.57266 0.59199 0.59404 0.62842 0.63785 0.64333 0.66010 0.68629 0.70400 0.71283 0.74211 0.76193 0.79115 0.81626 0.82821 0.85555 0.86174 0.88146 0.89908 0.91820 0.93019 0.94999 0.95386 0.96741 1.00266 1.00832 1.03413 1.04049 1.05529 1.06576 1.07104 1.08366 1.10098 1.11742 1.13900 1.15579 1.16081 1.17199 1.19610 1.21033 1.21560 1.22157 1.24922 1.30791 1.35093 1.36338 1.38543 1.40701 1.42880 1.44584 1.45378 1.48065 1.48750 1.49925 1.51982 1.54119 1.54838 1.56545 1.56872 1.58291 1.58972 1.60460 1.61456 1.62488 1.62583 1.63731 1.65074 1.67976 1.69567 1.72535 1.72961 1.74911 1.75383 1.76375 1.78161 1.78640 1.80065 1.81017 1.81325 1.85009 1.86493 1.87766 1.90620 1.91324 1.93126 1.94172 1.95415 1.96664 1.97261 1.97810 2.00653 2.01725 2.02966 2.04250 2.06266 2.08490 2.08797 2.14893 2.16765 2.18985 2.19520 2.20085 2.21482 2.23560 2.24591 2.28205 2.32131 2.34927 2.35940 2.43729 2.44955 2.48431 2.49194 2.51122 2.51808 2.54939 2.56943 2.57994 2.58426 2.59214 2.61001 2.61965 2.64539 2.65680 2.67923 2.69552 2.71061 2.73455 2.74342 2.76456 2.78568 2.81722 2.84892 2.94305 2.97946 2.99691 3.01111 3.06992 3.11496 3.12987 3.20288 3.22044 3.24906 3.29843 3.30258 3.35435 3.40285 3.40570 3.41991 3.42679 3.47755 3.61581 4.07226 4.13127 4.20567 4.27343 4.35253 4.46476 4.55282 4.65939 4.66607 5.68589 5.82204 6.45880 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 C N C H H O H H O H H C H H O C H H H C F F F -0.131440 0.107887 -0.586212 0.308099 0.313187 -0.810240 0.455058 0.395179 -0.780327 0.398513 0.400636 0.162401 0.233276 0.237689 -0.336775 -0.154283 0.166751 0.198994 0.167589 1.007554 -0.261332 -0.244258 -0.247944 1.00000 5.2812 2.0277 2.3545 6.1275 -28.8569 -56.1359 -48.8491 -8.9565 -8.1425 -1.7007 15.7571 -11.5219 -4.2351 -8.9565 -8.1425 -1.7007 186.9689 -3.8688 21.5741 19.6278 -35.2505 -41.9873 8.5177 -13.6367 -6.3898 19.1883 -796.3158 -316.5906 -917.6405 -212.2808 -215.6078 -22.0830 8.5656 -83.5188 -6.3223 -200.7044 -359.8043 -224.5186 66.3938 8.4313 -10.9434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.05360959999996 AuxInfo=1/0/N:1;3;12;16;20;21;22;23;2;6;9;15;4;5;7;8;10;11;13;14;17;18;19/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3253,.7296,.2886;.7565,1.2768,-.6811;-1.115,1.0247,-.5553;-1.6699,1.0971,.3963;-1.2314,1.9577,-1.1058;2.9617,.9372,.2959;3.4587,.2528,-.1987;3.5359,1.7069,.346;4.1853,-1.1038,-1.0531;4.3446,-1.1156,-2.0015;4.8593,-1.6629,-.6554;.3682,.054,1.6192;.6035,-1.0047,1.431;1.2108,.5211,2.1485;-.8709,.2546,2.2078;-1.0247,-.4265,3.4578;-.2959,-.0591,4.1872;-2.0329,-.2021,3.7995;-.9114,-1.5069,3.3184;-1.5107,-.2009,-1.3766;-2.8235,-.1415,-1.5859;-1.2245,-1.3282,-.708;-.8764,-.233,-2.5438; 0.000000 1.194059 0.000000 1.695191 1.892596 0.000000 2.031628 2.660971 1.104010 0.000000 2.424000 2.143765 1.089497 1.785832 0.000000 2.644561 2.435676 4.165490 4.635435 4.537379 0.000000 3.206671 2.929628 4.651993 5.231545 5.072055 0.979779 0.000000 3.356587 2.994149 4.786300 5.241673 4.989767 0.961624 1.554662 0.000000 4.478930 4.190690 5.733310 6.420901 6.222177 2.735411 1.760202 3.206073 0.000000 4.980341 4.510110 6.039777 6.842487 6.429509 3.377020 2.430523 3.759117 0.961755 0.000000 5.212677 5.047275 6.551700 7.166170 7.099818 3.356514 2.416657 3.756244 0.961787 1.541560 0.000000 1.492944 2.633952 2.805526 2.595706 3.688983 3.042576 3.590992 3.793096 4.801220 5.503547 5.318946 0.000000 2.095287 3.112850 3.319207 3.264437 4.310198 3.258925 3.519863 4.138763 4.360038 5.078407 4.785202 1.100742 0.000000 2.070488 2.963820 3.601896 3.420597 4.314909 2.582817 3.261039 3.171968 4.662433 5.451801 5.093463 1.099220 1.792181 0.000000 2.310766 3.469721 2.878757 2.151625 3.742976 4.337033 4.953406 4.999547 6.167945 6.840808 6.686527 1.386390 2.088809 2.099536 0.000000 3.633540 4.817092 4.268388 3.479974 5.152971 5.267668 5.825096 5.918944 6.924622 7.688134 7.284769 2.356115 2.663264 2.758551 1.431830 0.000000 4.025764 5.156784 4.933240 4.194674 5.740895 5.171704 5.781870 5.705817 6.973729 7.807046 7.252495 2.654830 3.049521 2.600558 2.084980 1.094623 0.000000 4.330754 5.481226 4.616502 3.660772 5.419291 6.206368 6.808070 6.825154 7.938931 8.669392 8.335607 3.253384 3.633801 3.710839 2.022976 1.087959 1.785469 0.000000 3.963677 5.150430 4.632044 3.986774 5.628375 5.487261 5.879142 6.240403 6.726740 7.488661 7.008330 2.638357 2.471707 3.159963 2.082789 1.095172 1.797176 1.786522 0.000000 2.647548 2.794239 1.527487 2.203054 2.193387 4.908628 5.127161 5.663525 5.776157 5.959145 6.575261 3.545477 3.605331 4.511584 3.669389 4.863952 5.696606 5.202363 4.909908 0.000000 3.766617 3.955621 2.311110 2.606581 2.678068 6.178424 6.445551 6.898630 7.094546 7.245866 7.887026 4.527517 4.646612 5.537212 4.285036 5.362427 6.302710 5.443480 5.438019 1.330694 0.000000 2.762094 3.272775 2.360352 2.701819 3.309850 4.864506 4.968962 5.743157 5.425400 5.721258 6.093183 3.140540 2.832177 4.184501 3.336422 4.266865 5.141520 4.715814 4.042433 1.341511 2.176172 0.000000 3.223819 2.900999 2.364865 3.323079 2.644421 4.915721 4.952631 5.619889 5.348040 5.322804 6.205569 4.354564 4.310967 5.190660 4.776476 6.006461 6.758159 6.447880 5.999029 1.328743 2.171792 2.165766 0.000000 0.7599150 0.5601061 0.3849028 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= 282 282 282 282 282 MxSgAt= 23 MxSgA2= 23. 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= 283 RedAO= T EigKep= 1.59D-05 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 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= 281 281 281 281 281 MxSgAt= 23 MxSgA2= 23. 1 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. 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= 2952789499 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1626415482. 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= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.59D-14 1.39D-09 XBig12= 1.17D-01 1.03D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.59D-14 1.39D-09 XBig12= 2.60D-02 6.89D-02. 66 vectors produced by pass 2 Test12= 1.59D-14 1.39D-09 XBig12= 1.20D-03 7.38D-03. 66 vectors produced by pass 3 Test12= 1.59D-14 1.39D-09 XBig12= 1.57D-05 4.51D-04. 66 vectors produced by pass 4 Test12= 1.59D-14 1.39D-09 XBig12= 1.29D-07 6.92D-05. 66 vectors produced by pass 5 Test12= 1.59D-14 1.39D-09 XBig12= 8.04D-10 4.06D-06. 61 vectors produced by pass 6 Test12= 1.59D-14 1.39D-09 XBig12= 4.43D-12 2.43D-07. 22 vectors produced by pass 7 Test12= 1.59D-14 1.39D-09 XBig12= 3.77D-14 1.93D-08. 1 vectors produced by pass 8 Test12= 1.59D-14 1.39D-09 XBig12= 5.07D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 480 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 102.538 0.630 78.165 -1.864 -8.115 90.516 2.07779237e+00 7.97749789e-01 9.26322010e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 7 6 1 1 8 1 1 8 1 1 6 1 1 8 6 1 1 1 6 9 9 9 -0.001077136 -0.002681247 0.002238007 0.003753352 0.001531373 -0.002725575 0.007960746 0.003942780 0.005400539 -0.003288020 -0.003409487 -0.001249927 -0.000619172 -0.002444343 -0.001492909 -0.001963031 0.000888916 -0.000271850 0.000215262 -0.000937885 -0.000756643 0.000091385 0.000193595 -0.000014053 0.000125695 0.000621629 0.000371652 -0.000221039 -0.000143269 -0.000073885 -0.000086786 -0.000078149 -0.000009328 -0.001760493 -0.001518481 0.002611937 -0.000274855 -0.000031590 -0.000968030 0.000191037 0.000541311 -0.000169116 0.002830885 0.004206455 0.003835342 0.000334076 0.000077240 0.000119663 0.000092212 -0.000001229 0.000120042 -0.000062308 -0.000068592 -0.000333672 -0.000076455 0.000114249 -0.000229285 -0.024060947 -0.002204134 -0.009873001 0.027256761 -0.010089146 0.008166201 0.003170931 0.010048380 -0.023627284 -0.012532099 0.001441623 0.018931175 0.027256761 0.006614225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.555003215966 -776.555004636389 -0.000001420423 -776.555004711241 -0.000000074852 -776.555004713220 -0.000000001979 -776.555004714605 -0.000000001386 -776.555004714668 -0.000000000063 -776.555004714671 -0.000000000003 -776.555004714662 0.000000000010 -776.555004715 8 7.702265633824e+02 -3.401053327482e+03 1.059959049334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1626671749. IVT= 263957 IEndB= 263957 NGot= 2952790016 MDV= 1337571278 LenX= 1337571278 LenY= 1337490748 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= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT29235.700S 2024-12-10T19:36:22.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 20 21 22 23 C N C O O C O C C F F F -0.131440 0.107887 0.035073 0.039996 0.018822 0.633366 -0.336775 0.379051 1.007554 -0.261332 -0.244258 -0.247944 1.00000 -19.41657 -14.75393 -10.72806 -10.61345 -10.57896 -10.56862 -10.48799 -1.58824 -1.49748 -1.49609 -1.33506 -1.30551 -1.26435 -1.24375 -1.07046 -1.04778 -0.94240 -0.92223 -0.86034 -0.85170 -0.84369 -0.82056 -0.77685 -0.76912 -0.76237 -0.75588 -0.73811 -0.73171 -0.71656 -0.71430 -0.69840 -0.68246 -0.67521 -0.67233 -0.65813 -0.65486 -0.65313 -0.64024 -0.62520 -0.60242 -0.58694 -0.54881 -0.53772 -0.52229 -0.20291 -0.14073 -0.08125 -0.05667 -0.03793 -0.02921 -0.02227 -0.01210 -0.00604 0.00154 0.00717 0.01069 0.01572 0.02611 0.02927 0.03736 0.04568 0.04892 0.05222 0.06502 0.07258 0.07327 0.08513 0.08852 0.09933 0.10030 0.11116 0.11901 0.12685 0.13101 0.13397 0.13687 0.14540 0.15442 0.15848 0.16753 0.17147 0.17731 0.18851 0.19156 0.19260 0.20049 0.20513 0.20873 0.21797 0.21999 0.23022 0.23868 0.24631 0.24793 0.25783 0.26935 0.27459 0.27825 0.28353 0.29768 0.30386 0.31064 0.33068 0.33473 0.34657 0.34902 0.36190 0.36910 0.38835 0.39972 0.40983 0.42623 0.44160 0.45472 0.56289 0.58984 0.60030 0.62616 0.62936 0.63687 0.67048 0.68577 0.69997 0.70878 0.73269 0.75102 0.78005 0.81026 0.83655 0.85302 0.86784 0.87768 0.89751 0.91816 0.93088 0.94414 0.95572 0.97066 0.99764 1.00320 1.02676 1.03980 1.04418 1.06051 1.07866 1.10112 1.10910 1.11737 1.15473 1.16266 1.16633 1.16989 1.17935 1.20897 1.21567 1.24337 1.26120 1.30348 1.34252 1.35389 1.38555 1.39783 1.41220 1.42420 1.45215 1.45476 1.48835 1.51538 1.52675 1.53312 1.54838 1.56090 1.57080 1.57758 1.58918 1.59620 1.61202 1.61908 1.62960 1.63310 1.65489 1.66413 1.67556 1.72953 1.74360 1.74957 1.76174 1.77493 1.77607 1.79011 1.80478 1.81618 1.81793 1.83819 1.86206 1.88148 1.90716 1.92662 1.93339 1.95805 1.96558 1.97420 1.98475 1.99369 1.99905 2.00901 2.01958 2.03653 2.05464 2.08634 2.09127 2.15047 2.18181 2.19150 2.19378 2.20655 2.21360 2.22117 2.24320 2.29141 2.32318 2.36092 2.41716 2.41842 2.44338 2.48544 2.49079 2.51635 2.52984 2.54968 2.56127 2.57860 2.58145 2.59075 2.61234 2.62175 2.65625 2.66862 2.68220 2.70724 2.70990 2.72567 2.75848 2.77904 2.79419 2.82859 2.85967 2.93418 2.97529 2.98571 3.01245 3.06871 3.11930 3.13880 3.20919 3.22529 3.24669 3.27798 3.30128 3.35233 3.40143 3.41337 3.41815 3.42733 3.47626 3.62021 4.06343 4.13448 4.19953 4.28366 4.34104 4.46737 4.52859 4.65537 4.69281 5.70768 5.81836 6.47960 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 C N C H H O H H O H H C H H O C H H H C F F F -0.046681 0.094767 -0.567910 0.318187 0.307772 -0.808175 0.456789 0.396736 -0.780901 0.397761 0.402086 0.101272 0.227336 0.248972 -0.352482 -0.176785 0.173572 0.199658 0.169151 1.003820 -0.243501 -0.272218 -0.249227 1.00000 1.88080704e+00 5.16672616e-01 9.95519396e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7805 1.3133 2.5304 5.5660 -28.9408 -57.5592 -47.9033 -8.3767 -8.8509 -1.9048 15.8603 -12.7581 -3.1022 -8.3767 -8.8509 -1.9048 163.8853 -6.4120 34.5160 18.0919 -33.6506 -39.2968 3.3716 -17.8446 -7.4945 19.6298 -749.4242 -301.5647 -1020.3551 -206.7967 -197.8310 -13.9609 -18.5804 -90.7811 -24.7996 -184.1256 -362.7601 -252.0324 58.4157 4.4377 -17.4418 0 -776.5550047 2.221E-9 6.488E-6 11.7917689,-9.4853453,-2.3064236,-6.227864,-6.5803957,-1.4162063 C01 [X(C5H11F3N1O3)] 1.7793353 0.4901922 1.0801703 0.000000867 0.000004861 0.000003989 -0.000001886 0.000002856 0.000002736 -0.000003113 0.000004611 0.000008467 0.000000207 0.000003711 0.000007578 -0.000001068 0.000004257 0.000006855 -0.000000267 -0.000002516 -0.000003658 -0.000001137 0.000000041 -0.000005171 0.000000248 -0.000001136 -0.000001762 0.000001266 0.000005599 -0.000012103 -0.000008453 0.000003427 -0.000012196 -0.000005270 -0.000000996 -0.000013269 0.000003822 -0.000006303 0.000000246 0.000002131 -0.000002986 -0.000003093 0.000001160 -0.000004767 0.000000659 0.000005433 -0.000003666 0.000005186 0.000005780 -0.000008081 0.000001333 0.000007696 -0.000010520 0.000001481 0.000006892 -0.000008268 0.000004751 0.000005091 -0.000007557 -0.000001355 0.000016430 0.000003567 0.000005798 -0.000025339 0.000009852 0.000003974 -0.000004382 0.000003905 -0.000003629 -0.000006106 0.000010108 0.000003182 179.05360959999996 AuxInfo=1/0/N:1;3;12;16;20;21;22;23;2;6;9;15;4;5;7;8;10;11;13;14;17;18;19/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3253,.7296,.2886;.7565,1.2768,-.6811;-1.115,1.0247,-.5553;-1.6699,1.0971,.3963;-1.2314,1.9577,-1.1058;2.9617,.9372,.2959;3.4587,.2528,-.1987;3.5359,1.7069,.346;4.1853,-1.1038,-1.0531;4.3446,-1.1156,-2.0015;4.8593,-1.6629,-.6554;.3682,.054,1.6192;.6035,-1.0047,1.431;1.2108,.5211,2.1485;-.8709,.2546,2.2078;-1.0247,-.4265,3.4578;-.2959,-.0591,4.1872;-2.0329,-.2021,3.7995;-.9114,-1.5069,3.3184;-1.5107,-.2009,-1.3766;-2.8235,-.1415,-1.5859;-1.2245,-1.3282,-.708;-.8764,-.233,-2.5438; Gaussian 09 GINC-KIMIK2143 EGARCIAP ts 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 0 0 0 0 0 0 0 179.05360959999996 AuxInfo=1/0/N:1;3;12;16;20;21;22;23;2;6;9;15;4;5;7;8;10;11;13;14;17;18;19/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3253,.7296,.2886;.7565,1.2768,-.6811;-1.115,1.0247,-.5553;-1.6699,1.0971,.3963;-1.2314,1.9577,-1.1058;2.9617,.9372,.2959;3.4587,.2528,-.1987;3.5359,1.7069,.346;4.1853,-1.1038,-1.0531;4.3446,-1.1156,-2.0015;4.8593,-1.6629,-.6554;.3682,.054,1.6192;.6035,-1.0047,1.431;1.2108,.5211,2.1485;-.8709,.2546,2.2078;-1.0247,-.4265,3.4578;-.2959,-.0591,4.1872;-2.0329,-.2021,3.7995;-.9114,-1.5069,3.3184;-1.5107,-.2009,-1.3766;-2.8235,-.1415,-1.5859;-1.2245,-1.3282,-.708;-.8764,-.233,-2.5438; ts Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 14 12 1 1 16 1 1 16 1 1 12 1 1 16 12 1 1 1 12 19 19 19 12.0000000 14.0030740 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 18.9984033 18.9984033 18.9984033 0 2 0 1 1 0 1 1 0 1 1 0 1 1 0 0 1 1 1 0 1 1 1 -3.6000000 -4.5500000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -6.7500000 -6.7500000 -6.7500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-2293.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 1 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 16 16 16 20 20 20 2 3 6 12 6 4 5 20 7 8 14 9 10 11 13 14 15 16 17 18 19 21 22 23 1.1941 1.6952 2.6446 1.4929 2.4357 1.104 1.0895 1.5275 0.9798 0.9616 2.5828 1.7602 0.9618 0.9618 1.1007 1.0992 1.3864 1.4318 1.0946 1.088 1.0952 1.3307 1.3415 1.3287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 3 3 6 1 1 1 4 4 5 1 1 1 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 15 15 15 17 17 18 3 3 3 21 21 22 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 16 16 16 16 16 16 20 20 20 20 20 20 3 12 6 12 12 4 5 20 5 20 20 7 8 14 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 18 19 18 19 19 21 22 23 22 23 23 79.7909 157.0473 146.584 123.1574 90.2517 90.5358 119.432 110.3699 109.0039 112.697 112.8173 116.7077 131.171 46.6488 110.7405 116.7397 72.329 106.4081 126.401 119.7609 123.8137 122.4529 106.5313 106.7955 105.0049 106.6873 109.1038 113.7537 114.7843 104.0454 113.4366 110.5202 105.9977 110.308 109.7805 110.311 109.8356 107.7193 110.5469 111.5924 109.0502 109.4989 108.4005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 6 6 7 7 9 9 20 20 -1 -2 174.4411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.2539 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 2 6 6 6 12 12 12 3 3 3 12 12 12 2 2 2 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 1 2 2 8 8 14 14 1 2 7 8 1 13 15 1 13 14 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 15 15 15 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 15 15 15 16 16 16 4 5 20 4 5 20 4 5 20 7 8 14 7 8 14 13 14 15 13 14 15 13 14 15 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 10 11 12 12 12 12 6 6 6 16 16 16 17 18 19 -150.1036 -37.8207 95.3716 -151.8986 -39.6158 93.5766 29.4081 141.6909 -85.1167 -81.3613 67.9637 162.624 97.5448 -113.1302 -18.4699 -83.6434 32.1314 154.3691 97.5891 -146.6361 -24.3984 -81.6913 34.0835 156.3212 156.4038 37.3462 -83.3768 56.8423 -62.2154 177.0616 -67.1373 173.8051 53.0821 85.5814 -125.016 57.3754 -153.222 -71.7677 77.635 137.5738 -73.0236 26.3298 35.3219 -67.7919 146.5326 -36.2617 77.9073 -153.0829 175.4435 57.9591 -68.6999 62.027 -179.0776 -60.2295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point 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. -0.02875 0.00027 0.00059 0.00127 0.00160 0.00217 0.00257 0.00305 0.00338 0.00365 0.00429 0.00535 0.00633 0.00684 0.01078 0.01177 0.01440 0.02010 0.02060 0.02568 0.03511 0.04143 0.04731 0.05915 0.06359 0.06564 0.08218 0.08674 0.08767 0.09596 0.09856 0.10138 0.10778 0.11469 0.13773 0.15126 0.17997 0.19179 0.19653 0.20262 0.22530 0.23393 0.24538 0.25491 0.26964 0.29146 0.32528 0.32920 0.33955 0.34112 0.36136 0.36152 0.38083 0.39507 0.40781 0.41618 0.44857 0.49449 0.55397 0.55552 0.56074 0.56501 0.93672 R5 A1 A2 R2 A6 1 -0.65872 0.40735 -0.37254 -0.29253 0.15402 R3 D25 D27 A7 D26 Angle between quadratic step and forces= 80.45 degrees. 1 2 0.00024211 0.00000006 0.00000008 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.25644 3.20345 4.99750 2.82125 4.60276 2.08628 2.05885 2.88653 1.85151 1.81721 4.88082 3.32630 1.81745 1.81751 2.08010 2.07723 2.61990 2.70577 2.06854 2.05594 2.06957 2.51465 2.53509 2.51096 1.39261 2.74099 2.55837 2.14950 1.57519 1.58015 2.08448 1.92632 1.90248 1.96693 1.96903 2.03693 2.28937 0.81418 1.93279 2.03749 1.26238 1.85717 2.20611 2.09022 2.16096 2.13721 1.85932 1.86393 1.83268 1.86204 1.90422 1.98538 2.00336 1.81594 1.97984 1.92894 1.85001 1.92524 1.91603 1.92529 1.91699 1.88006 1.92941 1.94765 1.90329 1.91112 1.89195 3.04457 3.21584 -2.61980 -0.66010 1.66455 -2.65113 -0.69143 1.63322 0.51327 2.47297 -1.48557 -1.42002 1.18619 2.83832 1.70248 -1.97450 -0.32236 -1.45985 0.56080 2.69425 1.70325 -2.55928 -0.42583 -1.42578 0.59487 2.72832 2.72976 0.65181 -1.45520 0.99208 -1.08586 3.09031 -1.17177 3.03347 0.92646 1.49368 -2.18194 1.00139 -2.67423 -1.25258 1.35499 2.40112 -1.27450 0.45954 0.61648 -1.18319 2.55748 -0.63289 1.35974 -2.67180 3.06207 1.01158 -1.19904 1.08258 -3.12549 -1.05120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00032 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 0.00004 -0.00005 0.00029 -0.00024 -0.00002 0.00021 -0.00015 -0.00003 -0.00004 0.00030 -0.00027 0.00033 0.00027 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00023 -0.00011 0.00002 0.00004 -0.00003 -0.00007 -0.00005 -0.00012 0.00009 0.00011 0.00004 0.00023 0.00029 0.00005 0.00009 0.00015 -0.00009 0.00028 0.00028 0.00027 0.00012 0.00012 0.00010 0.00021 0.00021 0.00019 -0.00002 -0.00003 -0.00005 -0.00006 -0.00007 -0.00009 -0.00006 -0.00007 -0.00009 -0.00101 0.00034 -0.00106 0.00029 -0.00097 0.00037 -0.00080 0.00054 0.00011 0.00014 -0.00006 -0.00002 -0.00015 -0.00015 -0.00016 -0.00006 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00032 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 0.00004 -0.00005 0.00029 -0.00024 -0.00002 0.00021 -0.00015 -0.00003 -0.00004 0.00030 -0.00027 0.00033 0.00027 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00023 -0.00011 0.00002 0.00004 -0.00003 -0.00007 -0.00005 -0.00012 0.00009 0.00011 0.00004 0.00023 0.00029 0.00005 0.00009 0.00015 -0.00009 0.00028 0.00028 0.00027 0.00012 0.00012 0.00010 0.00021 0.00021 0.00019 -0.00002 -0.00003 -0.00005 -0.00006 -0.00007 -0.00009 -0.00006 -0.00007 -0.00009 -0.00101 0.00034 -0.00106 0.00029 -0.00097 0.00037 -0.00080 0.00055 0.00011 0.00014 -0.00006 -0.00002 -0.00015 -0.00015 -0.00016 -0.00006 -0.00006 -0.00005 0.00000 0.00000 0.00000 2.25644 3.20350 4.99750 2.82126 4.60277 2.08627 2.05885 2.88654 1.85151 1.81721 4.88113 3.32628 1.81745 1.81751 2.08010 2.07722 2.61989 2.70577 2.06854 2.05594 2.06957 2.51470 2.53507 2.51095 1.39257 2.74102 2.55834 2.14952 1.57521 1.58016 2.08448 1.92633 1.90249 1.96697 1.96898 2.03723 2.28913 0.81415 1.93299 2.03735 1.26235 1.85713 2.20642 2.08995 2.16129 2.13748 1.85937 1.86392 1.83269 1.86206 1.90422 1.98539 2.00334 1.81579 1.97984 1.92894 1.85001 1.92524 1.91603 1.92529 1.91699 1.88003 1.92945 1.94764 1.90328 1.91111 1.89195 3.04481 3.21573 -2.61978 -0.66005 1.66452 -2.65120 -0.69148 1.63310 0.51336 2.47308 -1.48553 -1.41979 1.18648 2.83837 1.70257 -1.97434 -0.32245 -1.45957 0.56108 2.69452 1.70337 -2.55917 -0.42573 -1.42557 0.59508 2.72851 2.72974 0.65179 -1.45525 0.99202 -1.08593 3.09021 -1.17183 3.03340 0.92636 1.49267 -2.18160 1.00033 -2.67394 -1.25355 1.35536 2.40032 -1.27396 0.45965 0.61662 -1.18325 2.55746 -0.63303 1.35958 -2.67196 3.06201 1.01151 -1.19909 1.08258 -3.12549 -1.05120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000002 0.001457 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.083787e-09 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 1 1 1 1 2 3 3 3 6 6 6 7 9 9 12 12 12 15 16 16 16 20 20 20 2 3 6 12 6 4 5 20 7 8 14 9 10 11 13 14 15 16 17 18 19 21 22 23 1.1941 1.6952 2.6446 1.4929 2.4357 1.104 1.0895 1.5275 0.9798 0.9616 2.5828 1.7602 0.9618 0.9618 1.1007 1.0992 1.3864 1.4318 1.0946 1.088 1.0952 1.3307 1.3415 1.3287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 3 3 6 1 1 1 4 4 5 1 1 1 2 2 2 7 7 8 7 7 10 1 1 1 13 13 14 6 12 15 15 15 17 17 18 3 3 3 21 21 22 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 14 15 16 16 16 16 16 16 20 20 20 20 20 20 3 12 6 12 12 4 5 20 5 20 20 7 8 14 7 8 14 8 14 14 10 11 11 13 14 15 14 15 15 12 16 17 18 19 18 19 19 21 22 23 22 23 23 79.7909 157.0473 146.584 123.1574 90.2517 90.5358 119.432 110.3699 109.0039 112.697 112.8173 116.7077 131.171 46.6488 110.7405 116.7397 72.329 106.4081 126.401 119.7609 123.8137 122.4529 106.5313 106.7955 105.0049 106.6873 109.1038 113.7537 114.7843 104.0454 113.4366 110.5202 105.9977 110.308 109.7805 110.311 109.8356 107.7193 110.5469 111.5924 109.0502 109.4989 108.4005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 6 7 9 20 -1 174.4411 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 2 6 6 6 12 12 12 3 3 3 12 12 12 2 2 2 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 1 2 2 8 8 14 14 1 2 7 8 1 13 15 1 13 14 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 15 15 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 15 15 15 16 16 4 5 20 4 5 20 4 5 20 7 8 14 7 8 14 13 14 15 13 14 15 13 14 15 21 22 23 21 22 23 21 22 23 10 11 10 11 10 11 10 11 12 12 12 12 6 6 6 16 16 16 17 18 -150.1036 -37.8207 95.3716 -151.8986 -39.6158 93.5766 29.4081 141.6909 -85.1167 -81.3613 67.9637 162.624 97.5448 -113.1302 -18.4699 -83.6434 32.1314 154.3691 97.5891 -146.6361 -24.3984 -81.6913 34.0835 156.3212 156.4038 37.3462 -83.3768 56.8423 -62.2154 177.0616 -67.1373 173.8051 53.0821 85.5814 -125.016 57.3754 -153.222 -71.7677 77.635 137.5738 -73.0236 26.3298 35.3219 -67.7919 146.5326 -36.2617 77.9073 -153.0829 175.4435 57.9591 -68.6999 62.027 -179.0776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 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 -0.0116711175 0.000000 1.194059 0.000000 1.695191 1.892596 0.000000 2.031628 2.660971 1.104010 0.000000 2.424000 2.143765 1.089497 1.785832 0.000000 2.644561 2.435676 4.165490 4.635435 4.537379 0.000000 3.206671 2.929628 4.651993 5.231545 5.072055 0.979779 0.000000 3.356587 2.994149 4.786300 5.241673 4.989767 0.961624 1.554662 0.000000 4.478930 4.190690 5.733310 6.420901 6.222177 2.735411 1.760202 3.206073 0.000000 4.980341 4.510110 6.039777 6.842487 6.429509 3.377020 2.430523 3.759117 0.961755 0.000000 5.212677 5.047275 6.551700 7.166170 7.099818 3.356514 2.416657 3.756244 0.961787 1.541560 0.000000 1.492944 2.633952 2.805526 2.595706 3.688983 3.042576 3.590992 3.793096 4.801220 5.503547 5.318946 0.000000 2.095287 3.112850 3.319207 3.264437 4.310198 3.258925 3.519863 4.138763 4.360038 5.078407 4.785202 1.100742 0.000000 2.070488 2.963820 3.601896 3.420597 4.314909 2.582817 3.261039 3.171968 4.662433 5.451801 5.093463 1.099220 1.792181 0.000000 2.310766 3.469721 2.878757 2.151625 3.742976 4.337033 4.953406 4.999547 6.167945 6.840808 6.686527 1.386390 2.088809 2.099536 0.000000 3.633540 4.817092 4.268388 3.479974 5.152971 5.267668 5.825096 5.918944 6.924622 7.688134 7.284769 2.356115 2.663264 2.758551 1.431830 0.000000 4.025764 5.156784 4.933240 4.194674 5.740895 5.171704 5.781870 5.705817 6.973729 7.807046 7.252495 2.654830 3.049521 2.600558 2.084980 1.094623 0.000000 4.330754 5.481226 4.616502 3.660772 5.419291 6.206368 6.808070 6.825154 7.938931 8.669392 8.335607 3.253384 3.633801 3.710839 2.022976 1.087959 1.785469 0.000000 3.963677 5.150430 4.632044 3.986774 5.628375 5.487261 5.879142 6.240403 6.726740 7.488661 7.008330 2.638357 2.471707 3.159963 2.082789 1.095172 1.797176 1.786522 0.000000 2.647548 2.794239 1.527487 2.203054 2.193387 4.908628 5.127161 5.663525 5.776157 5.959145 6.575261 3.545477 3.605331 4.511584 3.669389 4.863952 5.696606 5.202363 4.909908 0.000000 3.766617 3.955621 2.311110 2.606581 2.678068 6.178424 6.445551 6.898630 7.094546 7.245866 7.887026 4.527517 4.646612 5.537212 4.285036 5.362427 6.302710 5.443480 5.438019 1.330694 0.000000 2.762094 3.272775 2.360352 2.701819 3.309850 4.864506 4.968962 5.743157 5.425400 5.721258 6.093183 3.140540 2.832177 4.184501 3.336422 4.266865 5.141520 4.715814 4.042433 1.341511 2.176172 0.000000 3.223819 2.900999 2.364865 3.323079 2.644421 4.915721 4.952631 5.619889 5.348040 5.322804 6.205569 4.354564 4.310967 5.190660 4.776476 6.006461 6.758159 6.447880 5.999029 1.328743 2.171792 2.165766 0.000000 0.7599150 0.5601061 0.3849028 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= 283 RedAO= T EigKep= 1.59D-05 NBF= 283 NBsUse= 283 1.00D-06 EigRej= -1.00D+00 NBFU= 283 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= 281 281 281 281 281 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -776.555004714655 -776.555004715 1 7.702265643678e+02 -3.401053325832e+03 1.059959046699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1626671749. IVT= 263957 IEndB= 263957 NGot= 2952790016 MDV= 1337571278 LenX= 1337571278 LenY= 1337490748 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= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2952789499 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1626415482. 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= 40186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.59D-14 1.39D-09 XBig12= 3.96D+01 2.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.59D-14 1.39D-09 XBig12= 5.93D+00 4.90D-01. 69 vectors produced by pass 2 Test12= 1.59D-14 1.39D-09 XBig12= 1.49D-01 6.02D-02. 69 vectors produced by pass 3 Test12= 1.59D-14 1.39D-09 XBig12= 1.21D-03 3.57D-03. 69 vectors produced by pass 4 Test12= 1.59D-14 1.39D-09 XBig12= 8.41D-06 3.95D-04. 69 vectors produced by pass 5 Test12= 1.59D-14 1.39D-09 XBig12= 5.80D-08 4.43D-05. 61 vectors produced by pass 6 Test12= 1.59D-14 1.39D-09 XBig12= 3.38D-10 2.44D-06. 15 vectors produced by pass 7 Test12= 1.59D-14 1.39D-09 XBig12= 1.57D-12 1.62D-07. 3 vectors produced by pass 8 Test12= 1.59D-14 1.39D-09 XBig12= 3.24D-14 1.78D-08. 2 vectors produced by pass 9 Test12= 1.59D-14 1.39D-09 XBig12= 2.03D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 495 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.716 1.393 69.894 0.422 -5.111 87.703 101.585 1.130 77.933 -2.159 -7.745 89.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3713.100S 2024-12-10T19:41:32.000 -19.41657 -14.75393 -10.72806 -10.61345 -10.57896 -10.56862 -10.48799 -1.58824 -1.49748 -1.49609 -1.33506 -1.30551 -1.26435 -1.24375 -1.07046 -1.04778 -0.94240 -0.92223 -0.86034 -0.85170 -0.84369 -0.82056 -0.77685 -0.76912 -0.76237 -0.75588 -0.73811 -0.73171 -0.71656 -0.71430 -0.69840 -0.68246 -0.67521 -0.67233 -0.65813 -0.65486 -0.65313 -0.64024 -0.62520 -0.60242 -0.58694 -0.54881 -0.53772 -0.52229 -0.20291 -0.14073 -0.08125 -0.05667 -0.03793 -0.02921 -0.02227 -0.01210 -0.00604 0.00154 0.00717 0.01069 0.01572 0.02611 0.02927 0.03736 0.04568 0.04892 0.05222 0.06502 0.07258 0.07327 0.08513 0.08852 0.09933 0.10030 0.11116 0.11901 0.12685 0.13101 0.13397 0.13687 0.14540 0.15442 0.15848 0.16753 0.17147 0.17731 0.18851 0.19156 0.19260 0.20049 0.20513 0.20873 0.21797 0.21999 0.23022 0.23868 0.24631 0.24793 0.25783 0.26935 0.27459 0.27825 0.28353 0.29768 0.30386 0.31064 0.33068 0.33473 0.34657 0.34902 0.36190 0.36910 0.38835 0.39972 0.40983 0.42623 0.44160 0.45472 0.56289 0.58984 0.60030 0.62616 0.62936 0.63687 0.67048 0.68577 0.69997 0.70878 0.73269 0.75102 0.78005 0.81026 0.83655 0.85302 0.86784 0.87768 0.89751 0.91816 0.93088 0.94414 0.95572 0.97066 0.99764 1.00320 1.02676 1.03980 1.04418 1.06051 1.07866 1.10112 1.10910 1.11737 1.15473 1.16266 1.16633 1.16989 1.17935 1.20897 1.21567 1.24337 1.26120 1.30348 1.34252 1.35389 1.38555 1.39783 1.41220 1.42420 1.45215 1.45476 1.48835 1.51538 1.52675 1.53312 1.54838 1.56090 1.57080 1.57758 1.58918 1.59620 1.61202 1.61908 1.62960 1.63310 1.65489 1.66413 1.67556 1.72953 1.74360 1.74957 1.76174 1.77493 1.77607 1.79011 1.80478 1.81618 1.81793 1.83819 1.86206 1.88148 1.90716 1.92662 1.93339 1.95805 1.96558 1.97420 1.98475 1.99369 1.99905 2.00901 2.01958 2.03653 2.05464 2.08634 2.09127 2.15047 2.18181 2.19150 2.19378 2.20655 2.21360 2.22117 2.24320 2.29141 2.32318 2.36092 2.41716 2.41842 2.44338 2.48544 2.49079 2.51635 2.52984 2.54968 2.56127 2.57860 2.58145 2.59075 2.61234 2.62175 2.65625 2.66862 2.68220 2.70724 2.70990 2.72567 2.75848 2.77904 2.79419 2.82859 2.85967 2.93418 2.97529 2.98571 3.01245 3.06871 3.11930 3.13880 3.20919 3.22529 3.24669 3.27798 3.30128 3.35233 3.40143 3.41337 3.41815 3.42733 3.47626 3.62021 4.06343 4.13448 4.19953 4.28366 4.34104 4.46737 4.52859 4.65537 4.69281 5.70768 5.81836 6.47960 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 C N C H H O H H O H H C H H O C H H H C F F F -0.046681 0.094767 -0.567910 0.318187 0.307772 -0.808175 0.456789 0.396736 -0.780901 0.397761 0.402086 0.101272 0.227336 0.248972 -0.352482 -0.176785 0.173572 0.199658 0.169151 1.003820 -0.243501 -0.272218 -0.249227 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 15 16 20 21 22 23 C N C O O C O C C F F F -0.046681 0.094767 0.058049 0.045351 0.018946 0.577580 -0.352482 0.365597 1.003820 -0.243501 -0.272218 -0.249227 1.00000 1.88080702e+00 5.16672460e-01 9.95519437e-01 9.97161408e+01 1.39325528e+00 6.98943755e+01 4.22285518e-01 -5.11061868e+00 8.77032338e+01 -360.7192 0.0001 0.0003 0.0009 7.0916 9.3130 13.5732 21.3822 23.2416 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -360.7192 19.3466 21.5239 45.6306 49.9899 66.1227 87.1101 108.7569 119.3889 124.1794 171.8063 181.5547 209.4328 228.9489 267.0702 283.5127 288.8519 297.3241 328.3769 372.3359 393.3122 408.7606 490.0812 502.7021 524.3730 540.6131 639.2889 681.0038 822.6915 827.3424 860.3995 910.7194 1008.2375 1030.4906 1132.0160 1179.0635 1194.2416 1206.1311 1240.5042 1248.8105 1273.0159 1312.1742 1339.9370 1395.9892 1426.7126 1487.5592 1500.2339 1507.6931 1525.9692 1638.2128 1673.7778 2153.7969 3020.6367 3033.3422 3056.2269 3092.5075 3139.9553 3205.0499 3217.9548 3588.1789 3888.6935 3953.9239 4001.0055 6.4977 5.2976 5.3486 10.9975 4.3645 6.5471 3.2081 1.9826 1.6036 2.2706 4.8656 6.7266 7.7440 1.2313 2.7282 1.5203 1.1791 3.6836 1.2246 2.5318 3.9389 4.0925 1.1020 5.5291 7.0041 9.7468 6.8473 7.2735 2.1187 1.0652 6.6272 4.1356 4.4129 1.6397 1.4282 2.4351 1.2823 2.2027 1.1855 2.2246 4.7435 3.3969 1.7369 1.3576 1.3100 1.0917 1.0947 1.0410 1.0860 1.0847 1.0772 12.0082 1.0731 1.0582 1.0341 1.1042 1.1084 1.0930 1.1030 1.0604 1.0445 1.0692 1.0837 0.4981 0.0012 0.0015 0.0135 0.0064 0.0169 0.0143 0.0138 0.0135 0.0206 0.0846 0.1306 0.2001 0.0380 0.1146 0.0720 0.0580 0.1919 0.0778 0.2068 0.3590 0.4029 0.1559 0.8232 1.1347 1.6784 1.6488 1.9874 0.8449 0.4296 2.8906 2.0210 2.6430 1.0259 1.0783 1.9946 1.0776 1.8880 1.0748 2.0441 4.5292 3.4460 1.8374 1.5588 1.5710 1.4233 1.4516 1.3943 1.4900 1.7152 1.7780 32.8200 5.7687 5.7367 5.6907 6.2220 6.4386 6.6153 6.7294 8.0440 9.3057 9.8487 10.2209 105.4226 1.6376 0.9344 1.0272 0.6389 1.2122 4.9790 7.0167 19.9160 14.5826 5.7189 7.5074 17.5478 5.5302 36.7923 237.7532 23.9185 8.5533 92.6163 15.4924 1.8534 13.2976 87.4360 1.3583 0.2096 5.4798 36.7953 0.3201 16.1812 121.8881 9.6404 5.0379 39.7825 10.5488 106.0831 136.0461 15.9802 207.1588 13.3421 85.5513 154.1822 199.8306 72.7810 27.2685 46.8692 5.0757 9.8926 16.8673 16.8302 149.9370 20.2664 44.8179 68.0673 39.9083 25.7355 0.5689 18.2849 49.1203 2.3539 935.0543 36.2055 130.8761 129.9629 -0.25 0.01 -0.15 0.52 0.01 0.14 -0.03 -0.06 0.13 -0.34 0.15 -0.07 0.33 -0.11 -0.05 -0.11 0.01 -0.08 -0.13 0.01 -0.13 -0.23 0.13 -0.37 -0.01 0.03 0.01 -0.02 -0.06 0.01 -0.03 0.04 0.06 -0.07 0.03 -0.08 -0.04 0.03 -0.07 -0.06 0.08 -0.14 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.03 -0.01 -0.01 0.02 -0.02 0.02 0.02 -0.01 -0.01 -0.02 -0.01 0.05 -0.01 -0.01 0.00 -0.02 -0.04 0.00 0.01 0.02 0.04 -0.01 -0.03 -0.06 -0.03 -0.02 -0.07 -0.03 0.01 0.00 0.00 0.02 0.02 -0.03 0.02 0.01 0.00 0.05 -0.10 0.07 0.02 0.02 -0.06 0.10 -0.18 0.29 -0.04 0.30 0.32 -0.21 0.30 0.36 0.13 0.43 0.04 -0.05 -0.08 0.02 -0.04 -0.10 0.06 -0.06 -0.10 0.06 -0.05 -0.03 0.10 -0.07 -0.03 0.13 -0.08 -0.05 0.12 -0.07 0.01 0.10 -0.06 -0.05 -0.09 0.03 0.00 -0.10 0.07 0.05 -0.10 0.02 -0.02 -0.14 0.03 -0.02 0.00 -0.07 0.02 0.04 -0.11 0.02 0.02 -0.01 -0.01 0.01 0.04 -0.02 0.08 -0.01 -0.03 0.01 -0.17 0.05 0.06 -0.08 -0.02 -0.02 -0.16 0.17 0.32 0.18 -0.21 0.40 0.35 -0.19 0.29 0.13 -0.24 -0.06 -0.04 0.04 -0.13 -0.06 0.06 -0.04 -0.08 0.04 -0.06 0.06 0.01 -0.12 0.11 0.04 -0.11 0.10 0.03 -0.11 0.17 0.01 -0.17 0.10 0.08 -0.03 0.00 0.01 -0.02 0.07 -0.02 -0.11 0.00 0.04 -0.01 -0.07 0.02 0.04 0.01 -0.05 0.00 0.06 -0.04 0.02 0.02 -0.03 0.04 0.10 -0.03 0.04 -0.02 -0.10 0.04 0.16 0.04 0.04 0.16 0.04 0.04 0.16 0.05 -0.13 0.08 0.01 -0.14 0.11 0.01 -0.14 0.06 -0.02 0.07 -0.04 -0.08 0.05 -0.04 -0.13 0.09 -0.07 -0.09 0.09 -0.06 -0.03 0.09 -0.18 -0.10 0.12 -0.27 -0.08 0.11 -0.19 -0.06 0.06 -0.17 -0.21 -0.03 -0.02 0.04 0.03 0.21 -0.23 -0.38 0.02 0.24 0.21 -0.28 0.18 -0.02 -0.11 0.03 -0.03 -0.07 0.05 -0.03 -0.08 0.03 -0.03 -0.16 0.04 -0.04 -0.03 0.11 -0.02 0.06 0.02 -0.01 0.06 0.02 -0.06 0.09 -0.03 -0.06 0.04 0.03 -0.10 0.02 0.02 -0.02 0.07 0.01 0.00 -0.13 0.01 -0.11 -0.16 0.00 0.07 -0.21 -0.04 0.05 -0.02 0.09 0.17 0.20 0.22 0.25 0.32 0.09 0.21 0.27 0.29 0.14 0.18 0.40 -0.01 -0.01 -0.08 0.00 0.05 -0.15 -0.08 -0.06 -0.14 0.05 0.06 -0.05 0.11 -0.12 -0.08 0.16 -0.13 -0.07 0.13 -0.02 -0.08 0.16 0.10 -0.08 0.22 -0.03 -0.13 0.09 0.11 0.27 0.11 0.15 0.24 0.06 0.13 0.32 -0.16 0.14 0.05 -0.06 0.34 0.07 -0.27 -0.04 -0.01 0.04 -0.11 -0.07 -0.03 -0.12 -0.05 0.06 -0.14 -0.07 0.04 -0.01 -0.11 -0.02 0.07 -0.07 -0.02 0.08 -0.08 -0.02 0.14 -0.10 -0.07 0.06 0.00 -0.03 -0.01 0.00 -0.06 0.06 0.18 0.00 -0.02 -0.03 -0.20 -0.06 -0.09 0.05 -0.08 0.06 0.02 -0.14 0.01 0.04 -0.05 0.04 0.07 -0.11 0.06 0.03 -0.02 0.11 0.07 0.15 -0.13 0.07 0.12 -0.09 0.00 0.21 -0.32 -0.01 0.00 0.00 -0.31 -0.20 -0.05 0.21 0.22 -0.07 0.01 -0.01 0.10 -0.09 -0.04 0.16 0.06 -0.05 0.06 0.03 0.13 0.10 -0.17 -0.07 -0.03 -0.16 -0.32 0.08 -0.16 0.05 -0.07 -0.36 -0.06 -0.22 0.01 -0.01 -0.01 0.01 0.04 0.00 -0.02 -0.04 -0.05 0.00 0.02 -0.01 -0.03 0.01 -0.02 -0.01 0.02 -0.01 -0.03 -0.02 0.00 -0.03 -0.03 0.00 -0.04 -0.02 0.01 -0.04 -0.05 0.05 -0.03 -0.03 0.04 -0.01 -0.07 0.14 -0.01 0.01 0.00 0.47 0.27 0.08 -0.37 -0.30 0.17 0.01 0.02 -0.02 -0.13 -0.01 -0.03 0.12 -0.07 -0.11 0.09 0.16 0.10 0.03 -0.06 -0.03 0.16 -0.36 -0.01 0.10 0.07 0.08 -0.20 -0.06 -0.26 -0.01 -0.02 -0.02 -0.01 -0.03 -0.03 0.00 -0.03 -0.03 0.00 0.01 -0.01 0.02 -0.03 0.02 -0.01 0.01 0.03 0.02 0.00 0.01 0.02 0.00 0.02 0.02 0.01 0.02 0.04 0.08 -0.11 0.04 0.07 -0.09 0.05 0.07 -0.09 0.00 -0.02 -0.02 0.62 0.23 0.08 -0.46 -0.39 0.24 -0.02 -0.07 0.00 -0.04 -0.07 -0.02 -0.03 -0.10 0.04 -0.04 -0.06 -0.03 -0.06 0.04 0.02 -0.09 0.11 0.01 -0.08 0.04 -0.03 -0.03 0.03 0.11 0.01 0.01 0.02 0.01 0.01 0.02 0.01 0.01 0.02 0.01 0.00 0.02 0.01 0.03 0.03 0.03 -0.13 -0.06 0.01 -0.04 0.01 0.02 -0.08 0.02 0.00 -0.01 0.05 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.02 -0.01 -0.02 -0.01 0.02 0.00 0.24 0.16 0.04 -0.22 -0.18 0.08 0.06 0.21 0.12 0.34 0.24 0.24 -0.09 0.46 0.13 -0.02 -0.05 0.01 0.04 -0.05 0.02 -0.11 0.15 0.07 -0.05 -0.29 -0.07 0.32 -0.03 0.06 -0.01 -0.01 -0.02 -0.01 0.05 -0.03 -0.05 -0.03 -0.05 -0.02 0.01 -0.03 0.05 0.03 -0.05 -0.02 0.19 0.01 -0.06 -0.14 0.20 0.04 -0.30 0.27 -0.23 -0.11 0.28 0.08 0.00 0.07 0.05 0.00 0.04 0.15 -0.06 0.17 0.03 -0.04 -0.02 -0.04 -0.05 -0.03 0.05 -0.05 -0.07 0.11 0.03 -0.05 0.15 0.03 -0.01 0.07 0.08 -0.03 0.07 0.02 -0.13 -0.10 0.11 -0.12 -0.28 0.24 -0.01 -0.19 0.04 -0.34 0.02 0.11 -0.01 -0.03 -0.07 0.07 -0.02 0.00 0.02 -0.11 -0.19 -0.10 0.03 0.10 0.10 -0.09 0.12 0.06 0.04 0.22 0.17 -0.02 -0.01 -0.11 -0.15 0.11 -0.21 0.07 -0.07 -0.23 0.29 0.15 0.11 0.19 0.11 0.06 0.35 0.11 0.03 0.10 -0.15 -0.10 -0.01 -0.23 -0.12 0.08 -0.21 -0.15 -0.10 0.07 0.05 -0.08 0.09 0.00 -0.09 0.07 0.04 -0.09 0.01 0.10 0.06 -0.07 0.09 0.11 -0.08 0.04 0.08 -0.14 0.20 0.10 -0.06 0.01 -0.03 -0.06 -0.08 -0.04 0.01 -0.01 -0.06 -0.06 -0.08 -0.11 -0.13 -0.12 0.10 0.07 0.11 -0.01 0.26 0.16 0.17 -0.06 -0.07 0.09 -0.04 -0.12 0.08 -0.08 -0.09 -0.25 -0.13 -0.17 -0.25 -0.10 -0.22 -0.10 -0.25 0.17 -0.07 0.10 0.06 0.05 0.00 0.08 0.03 0.33 0.23 0.06 -0.03 0.06 0.03 -0.02 0.01 0.06 -0.09 0.11 0.05 0.00 0.03 -0.04 0.01 0.02 -0.15 0.07 0.10 -0.10 -0.06 -0.11 0.05 0.01 0.05 0.10 -0.06 -0.05 0.07 0.20 0.12 -0.02 -0.11 -0.10 -0.07 -0.20 -0.13 0.01 0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.03 0.02 -0.02 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.05 0.02 0.14 0.08 0.05 -0.08 0.15 0.07 -0.05 -0.07 -0.05 0.01 0.01 0.00 0.38 -0.31 -0.21 0.22 0.48 0.30 -0.52 -0.04 -0.03 0.01 -0.01 0.01 0.01 0.02 0.02 -0.01 -0.03 -0.02 0.01 0.00 0.01 -0.01 0.02 0.00 0.01 0.02 0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.01 0.00 -0.02 0.22 -0.14 -0.08 0.11 -0.16 -0.18 0.25 -0.17 -0.13 -0.13 0.10 0.08 0.24 0.37 0.14 0.20 0.62 0.25 -0.02 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 0.01 0.00 0.03 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.02 -0.04 -0.03 -0.02 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.06 -0.05 0.09 -0.06 -0.02 0.09 -0.09 0.05 0.03 0.14 0.06 -0.50 -0.40 -0.02 -0.47 -0.55 -0.08 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.05 0.08 -0.16 0.27 0.03 -0.02 -0.12 0.01 -0.02 0.06 -0.21 0.68 0.01 0.13 -0.27 -0.51 -0.03 0.00 -0.01 -0.07 -0.01 -0.04 -0.02 -0.05 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 0.02 0.01 -0.01 0.01 -0.05 0.02 0.05 0.00 -0.02 0.01 -0.01 0.01 0.01 0.02 0.02 0.00 -0.02 -0.02 0.01 0.00 0.01 0.02 -0.06 0.01 0.05 0.09 0.10 -0.04 0.01 0.00 -0.03 -0.07 0.01 0.02 0.07 0.08 -0.03 0.00 0.01 -0.01 -0.10 0.15 -0.05 0.03 -0.20 0.01 -0.03 0.02 -0.06 0.37 0.00 0.08 -0.14 -0.26 0.19 0.00 0.07 0.36 0.02 0.16 0.12 0.20 0.00 0.15 -0.09 0.01 -0.12 0.04 0.03 -0.16 -0.05 0.11 -0.13 0.28 -0.14 -0.33 0.00 0.14 -0.06 0.03 -0.06 -0.05 -0.09 -0.13 0.00 0.12 0.07 -0.09 -0.03 -0.08 0.01 -0.03 -0.01 0.04 -0.01 0.01 0.01 0.00 -0.01 0.00 0.06 -0.02 0.07 -0.01 -0.04 -0.02 0.05 -0.07 0.05 0.10 -0.07 0.29 -0.25 0.89 0.00 -0.02 0.01 -0.04 0.07 0.00 0.10 0.04 -0.07 0.00 0.00 0.01 0.02 0.00 0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.03 -0.02 -0.02 0.01 0.01 0.00 0.03 0.01 0.04 0.03 0.02 -0.01 0.01 0.00 0.07 0.10 -0.16 0.01 0.59 -0.25 0.30 -0.09 -0.54 -0.03 0.00 0.01 -0.04 -0.02 0.02 -0.09 0.05 -0.20 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.00 0.01 0.04 0.00 0.02 0.07 0.01 -0.01 0.05 0.00 0.01 0.05 -0.04 0.03 -0.04 -0.01 0.04 -0.07 -0.02 0.08 -0.05 0.05 -0.04 -0.09 -0.02 0.08 -0.02 -0.02 0.03 -0.03 -0.09 0.04 -0.10 -0.08 -0.05 0.06 0.11 0.06 -0.12 0.23 -0.04 0.01 -0.07 -0.17 -0.08 0.02 0.00 -0.12 -0.06 -0.01 -0.16 0.01 0.01 0.03 0.01 0.01 0.06 0.04 -0.02 0.09 -0.05 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.01 0.03 0.00 -0.10 0.00 0.05 -0.43 0.13 -0.13 -0.15 0.12 -0.12 0.11 -0.15 -0.02 0.16 -0.26 -0.04 0.27 -0.20 0.18 -0.09 -0.30 -0.05 0.29 0.02 0.00 0.00 0.02 0.08 0.04 0.05 -0.02 -0.04 0.03 -0.06 0.01 0.21 0.31 0.19 0.13 -0.06 -0.04 0.05 0.00 0.05 0.16 -0.22 0.14 -0.09 0.07 0.21 -0.05 0.01 0.00 -0.04 0.01 0.02 -0.08 0.04 -0.06 0.00 -0.01 -0.01 0.02 -0.02 0.00 0.00 0.01 0.01 -0.02 -0.04 0.01 -0.29 -0.04 -0.39 0.04 -0.49 0.29 -0.04 0.00 -0.03 0.03 0.00 -0.02 0.05 0.03 -0.06 0.04 -0.03 0.03 0.06 0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.12 -0.08 -0.08 0.00 0.03 -0.08 0.03 -0.04 0.01 -0.01 -0.02 0.00 0.00 -0.02 0.02 -0.01 0.00 0.03 -0.03 0.01 0.00 0.00 0.02 -0.02 0.05 0.02 -0.52 -0.36 0.09 0.60 -0.39 -0.25 0.01 0.02 -0.01 0.01 -0.06 -0.01 -0.02 0.02 0.05 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.12 0.09 0.24 -0.03 -0.18 0.17 -0.17 0.11 -0.01 -0.28 0.35 -0.11 0.12 0.01 -0.23 0.00 0.03 0.00 -0.21 -0.12 0.01 0.30 -0.19 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.11 -0.05 0.05 0.04 -0.04 -0.09 0.12 -0.16 0.14 0.08 0.01 -0.12 0.06 0.08 -0.19 0.07 0.07 -0.19 0.07 0.06 -0.16 0.07 0.07 -0.17 -0.07 0.01 0.03 -0.09 0.06 -0.03 0.13 -0.01 -0.13 0.02 -0.12 0.11 0.00 0.02 0.00 -0.06 0.01 -0.04 0.07 -0.06 0.02 -0.01 0.52 -0.09 0.24 -0.31 -0.45 0.00 -0.01 0.00 0.03 0.01 0.01 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.04 0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 -0.12 0.17 0.10 0.16 -0.28 0.18 -0.18 0.15 -0.28 0.12 0.07 0.38 -0.09 -0.16 0.13 0.16 -0.15 -0.03 0.14 0.07 0.30 0.20 0.24 0.00 0.14 0.06 -0.03 0.00 0.00 -0.02 -0.02 0.03 -0.08 0.04 -0.12 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.01 0.02 -0.07 0.00 0.05 -0.10 -0.03 0.19 -0.12 0.00 0.13 -0.11 0.01 0.08 -0.03 -0.07 0.15 -0.01 -0.06 0.11 -0.03 -0.10 0.19 0.00 -0.06 0.10 -0.18 0.07 0.07 -0.22 0.01 -0.12 0.19 0.01 -0.24 0.01 -0.20 0.24 -0.17 -0.03 -0.02 -0.10 -0.03 0.00 0.22 0.26 0.25 0.17 0.37 0.24 0.22 0.34 0.35 0.01 0.00 0.00 0.02 0.00 0.02 0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 0.03 -0.06 0.06 0.04 -0.01 -0.01 0.14 -0.18 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.02 -0.03 -0.01 0.00 0.00 0.08 0.17 0.11 0.22 -0.15 -0.05 -0.11 -0.01 -0.17 -0.15 -0.14 0.03 -0.21 0.08 0.05 -0.10 0.00 0.04 0.51 -0.26 0.00 0.42 -0.13 -0.03 0.32 -0.12 0.28 0.01 -0.01 0.00 0.04 0.03 -0.03 -0.04 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.06 -0.08 -0.02 0.09 -0.25 0.04 0.00 -0.13 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.04 -0.04 -0.02 0.00 0.01 -0.13 0.00 -0.04 -0.24 -0.01 -0.05 0.08 0.09 -0.02 0.07 0.01 0.09 0.03 0.03 -0.02 -0.04 0.03 -0.08 -0.03 -0.13 0.19 -0.31 0.54 -0.05 0.46 -0.36 -0.32 0.00 0.00 0.00 0.06 -0.05 0.12 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 0.02 0.02 0.03 -0.02 0.07 -0.07 -0.03 0.00 0.02 -0.14 0.18 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.10 -0.02 0.03 -0.03 -0.07 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 0.01 -0.03 0.01 -0.02 0.03 0.03 -0.01 0.01 -0.04 0.38 -0.32 0.81 0.00 0.00 0.05 -0.01 0.01 -0.03 0.09 -0.20 -0.01 -0.03 0.14 0.17 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.01 -0.05 -0.29 -0.23 -0.15 -0.48 -0.29 -0.25 -0.36 -0.28 0.00 0.00 -0.01 0.05 -0.04 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.02 0.02 0.01 -0.01 0.03 -0.03 -0.01 0.00 0.01 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.05 0.06 0.21 -0.04 0.01 -0.06 0.24 -0.16 -0.15 -0.01 0.26 -0.20 0.11 -0.14 0.04 0.07 -0.15 0.07 0.05 -0.06 0.02 -0.17 -0.06 -0.21 0.16 0.18 0.01 0.00 0.00 0.03 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.08 -0.21 0.33 -0.07 -0.26 0.46 -0.05 -0.14 0.46 0.00 -0.01 0.02 0.01 0.05 -0.09 0.08 0.03 -0.14 0.05 -0.07 0.08 0.09 0.05 -0.13 0.00 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.04 0.01 0.00 0.01 0.02 -0.07 0.01 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.03 -0.01 0.03 0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.31 -0.04 -0.05 0.12 -0.06 -0.14 0.35 -0.17 -0.02 -0.15 0.16 -0.19 -0.10 -0.12 0.26 0.12 -0.06 -0.01 -0.03 -0.34 0.61 0.13 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.10 -0.06 -0.01 0.01 0.01 0.00 0.02 -0.02 -0.01 -0.04 -0.02 0.04 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.17 0.09 -0.53 0.12 -0.42 0.32 -0.52 0.23 0.00 -0.05 -0.01 0.00 -0.01 -0.02 0.00 0.06 -0.05 0.02 0.08 -0.04 -0.02 -0.03 0.10 -0.01 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.01 0.04 0.00 0.01 -0.02 0.01 -0.03 0.00 -0.01 0.00 -0.57 -0.28 -0.33 0.59 0.19 0.23 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.08 0.01 -0.01 -0.07 0.04 0.04 0.00 0.01 0.00 0.01 0.00 0.01 -0.02 -0.02 0.05 -0.01 0.01 -0.04 -0.02 0.00 0.00 0.03 0.10 -0.10 -0.01 -0.01 0.00 0.01 -0.06 0.03 -0.02 0.00 0.06 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.10 0.04 0.06 0.19 0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.01 -0.07 0.21 0.04 -0.20 0.18 0.01 -0.19 -0.08 -0.07 0.19 -0.10 0.11 -0.14 0.17 0.06 -0.37 0.03 -0.30 0.54 0.24 0.15 -0.21 -0.05 -0.02 -0.04 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 -0.13 -0.07 -0.07 -0.07 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.04 0.14 0.10 0.05 -0.20 0.02 0.04 0.02 -0.05 -0.10 -0.06 0.06 0.45 -0.44 0.10 0.22 0.17 0.07 -0.17 0.58 0.05 0.02 0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.00 0.06 0.03 0.03 -0.43 -0.21 -0.24 -0.47 -0.22 -0.29 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.03 0.01 -0.06 0.15 -0.02 -0.17 -0.02 -0.04 0.02 -0.01 0.07 0.00 0.03 -0.18 0.09 -0.04 -0.19 0.09 0.04 0.12 -0.32 0.21 0.08 0.12 -0.12 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.04 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.12 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.38 0.15 -0.48 -0.41 -0.03 0.56 0.06 0.04 0.00 -0.05 -0.01 0.01 0.07 0.07 -0.15 0.01 -0.05 0.19 0.11 0.01 0.03 0.01 0.04 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.01 0.03 0.12 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.04 0.08 -0.26 -0.01 0.18 0.12 0.05 -0.33 0.17 -0.04 -0.11 -0.12 0.03 0.08 0.25 -0.09 -0.25 -0.05 -0.31 0.50 0.30 0.12 -0.29 -0.02 0.01 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 0.03 0.02 0.00 0.01 0.03 -0.10 -0.01 -0.04 0.08 -0.08 -0.57 -0.37 -0.35 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 -0.05 -0.02 0.02 0.12 0.09 -0.23 -0.03 -0.01 0.01 0.02 0.00 -0.01 -0.03 0.01 0.03 0.00 0.03 -0.06 -0.04 -0.01 0.00 -0.29 0.42 0.01 0.09 -0.03 0.01 0.04 -0.13 0.05 0.05 -0.03 -0.06 0.02 0.00 0.00 -0.01 0.01 -0.01 0.02 0.02 -0.07 -0.42 -0.51 -0.29 0.38 0.25 0.26 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.02 0.03 0.02 0.01 -0.02 -0.19 -0.08 0.36 0.04 0.01 -0.02 0.00 0.04 -0.04 0.06 0.00 -0.12 -0.03 0.02 -0.01 -0.01 0.00 0.01 -0.10 -0.06 -0.06 0.60 -0.20 0.36 0.61 -0.03 -0.13 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.02 0.05 -0.03 0.02 0.04 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.04 -0.01 0.00 -0.02 0.11 0.13 0.10 -0.05 -0.01 -0.01 0.00 -0.03 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.05 0.03 -0.03 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.06 -0.15 -0.33 -0.15 0.64 -0.25 -0.18 0.51 0.03 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.10 0.03 0.00 -0.09 0.16 0.06 0.00 0.09 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.03 -0.11 -0.07 -0.03 0.66 -0.14 -0.17 0.29 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.01 0.02 0.04 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.02 0.06 0.05 0.06 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.02 -0.44 -0.06 -0.29 -0.23 0.49 -0.03 0.01 0.00 -0.02 0.02 0.03 -0.06 -0.21 -0.11 0.25 0.08 -0.25 0.33 -0.19 -0.05 0.29 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 0.35 0.07 0.16 0.18 -0.35 -0.02 0.02 0.00 -0.02 0.05 0.00 -0.04 -0.34 0.24 0.22 0.12 -0.29 0.40 -0.45 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.04 0.03 0.37 0.02 -0.35 -0.24 -0.57 -0.33 -0.44 -0.05 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.02 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 0.25 0.06 0.04 0.14 -0.20 -0.07 -0.01 0.02 -0.02 -0.02 0.04 -0.05 0.10 -0.62 0.18 -0.02 -0.07 -0.01 0.28 -0.03 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 -0.28 -0.25 0.02 -0.23 0.16 0.16 0.05 -0.03 -0.03 -0.47 0.38 -0.09 -0.23 0.12 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.02 0.52 0.42 -0.05 0.39 -0.28 -0.28 0.02 -0.02 -0.02 -0.26 0.22 -0.05 -0.12 0.07 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 -0.36 0.65 0.20 0.26 -0.47 -0.03 0.02 -0.02 0.11 -0.07 0.11 0.00 0.02 -0.10 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 -0.07 -0.02 -0.08 -0.03 0.09 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.06 -0.48 0.07 0.80 -0.01 0.15 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 0.22 0.04 -0.11 -0.07 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.14 -0.02 -0.23 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 0.01 -0.16 0.78 0.13 -0.39 -0.23 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.03 0.03 -0.42 -0.23 -0.42 0.31 -0.07 -0.10 -0.07 0.68 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 -0.04 -0.11 0.51 0.08 0.64 0.35 0.42 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.02 0.05 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 -0.01 -0.05 -0.03 -0.04 0.00 0.00 0.00 -0.03 -0.08 -0.05 0.49 0.24 0.47 -0.03 -0.01 0.00 -0.08 0.67 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.05 0.09 -0.03 -0.14 -0.10 0.84 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.03 0.01 0.15 0.09 0.15 0.88 -0.20 -0.29 0.01 -0.21 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.04 -0.03 -0.48 0.70 0.49 -0.07 -0.13 -0.02 0.00 0.00 0.00 -0.01 0.01 0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 0.02 0.03 0.00 0.04 -0.02 -0.02 -0.09 -0.01 0.71 -0.47 0.40 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.01 -0.08 0.08 0.07 0.57 0.80 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.06 -0.12 0.01 0.69 0.50 -0.42 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 6 1 1 8 1 1 8 1 1 6 1 1 8 6 1 1 1 6 9 9 9 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 7 6 1 1 8 1 1 8 1 1 6 1 1 8 6 1 1 1 6 9 9 9 12.00000 14.00307 12.00000 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 12.00000 1.00783 1.00783 15.99491 12.00000 1.00783 1.00783 1.00783 12.00000 18.99840 18.99840 18.99840 190.06910 2374.92515 3222.14183 4688.82387 0.9926 -0.12034 -0.01637 0.02526 0.07271 0.99703 0.11879 0.99007 -0.07521 asymmetric 1 0.03647 0.02688 0.01847 0.75991 0.56011 0.38490 451857.0 27.84 30.97 65.65 71.92 95.14 125.33 156.48 171.77 178.67 247.19 261.22 301.33 329.41 384.25 407.91 415.59 427.78 472.46 535.71 565.89 588.11 705.12 723.28 754.45 777.82 919.79 979.81 1183.67 1190.36 1237.92 1310.32 1450.63 1482.64 1628.72 1696.41 1718.25 1735.35 1784.81 1796.76 1831.58 1887.92 1927.87 2008.51 2052.72 2140.26 2158.50 2169.23 2195.53 2357.02 2408.19 3098.83 4346.02 4364.30 4397.22 4449.42 4517.69 4611.35 4629.91 5162.58 5594.96 5688.81 5756.55 0.172103 0.189055 0.189999 0.124688 -776.382901 -776.365950 -776.365006 -776.430317 118.634 55.809 137.459 0.000 0.000 0.000 0.889 2.981 41.632 0.889 2.981 31.951 116.856 49.847 63.876 1 0.593 1.986 6.700 2 0.593 1.985 6.488 3 0.595 1.979 4.998 4 0.595 1.978 4.818 5 0.598 1.970 4.266 6 0.601 1.958 3.724 7 0.606 1.942 3.291 8 0.609 1.933 3.110 9 0.610 1.929 3.034 10 0.626 1.877 2.416 11 0.630 1.865 2.312 12 0.642 1.826 2.049 13 0.652 1.797 1.887 14 0.672 1.734 1.615 15 0.682 1.704 1.512 16 0.685 1.694 1.481 17 0.691 1.679 1.432 18 0.712 1.619 1.268 19 0.744 1.529 1.070 20 0.761 1.484 0.988 21 0.773 1.451 0.931 22 0.846 1.272 0.683 23 0.858 1.244 0.651 24 0.879 1.196 0.600 25 0.896 1.160 0.564 0.444311e-57 -57.352313 -132.058582 0.644935e+22 21.809516 50.218266 0.201182e-71 -71.696411 -165.087088 1 0.107073e+02 1.029679 2.370924 2 0.962333e+01 0.983325 2.264190 3 0.453220e+01 0.656309 1.511207 4 0.413530e+01 0.616507 1.419559 5 0.312069e+01 0.494250 1.138054 6 0.236146e+01 0.373181 0.859280 7 0.188370e+01 0.275012 0.633239 8 0.171194e+01 0.233488 0.537626 9 0.164404e+01 0.215914 0.497159 10 0.117229e+01 0.069035 0.158959 11 0.110569e+01 0.043632 0.100467 12 0.948569e+00 -0.022931 -0.052801 13 0.860667e+00 -0.065165 -0.150047 14 0.724712e+00 -0.139835 -0.321982 15 0.676879e+00 -0.169489 -0.390263 16 0.662460e+00 -0.178840 -0.411795 17 0.640588e+00 -0.193421 -0.445369 18 0.569566e+00 -0.244456 -0.562880 19 0.488183e+00 -0.311417 -0.717064 20 0.455375e+00 -0.341631 -0.786634 21 0.433227e+00 -0.363285 -0.836494 22 0.338300e+00 -0.470699 -1.083824 23 0.326154e+00 -0.486577 -1.120384 24 0.306587e+00 -0.513447 -1.182255 25 0.292895e+00 -0.533287 -1.227940 0.292023e+08 7.465417 17.189759 1 0.112190e+02 1.049952 2.417604 2 0.101363e+02 1.005880 2.316124 3 0.505969e+01 0.704124 1.621306 4 0.466542e+01 0.668890 1.540177 5 0.366049e+01 0.563539 1.297597 6 0.291381e+01 0.464462 1.069463 7 0.244893e+01 0.388977 0.895651 8 0.228346e+01 0.358593 0.825692 9 0.221840e+01 0.346039 0.796784 10 0.177447e+01 0.249068 0.573499 11 0.171348e+01 0.233880 0.538529 12 0.157228e+01 0.196530 0.452526 13 0.149536e+01 0.174747 0.402369 14 0.138046e+01 0.140023 0.322416 15 0.134153e+01 0.127599 0.293807 16 0.132997e+01 0.123842 0.285158 17 0.131262e+01 0.118139 0.272026 18 0.125790e+01 0.099645 0.229440 19 0.119880e+01 0.078747 0.181322 20 0.117629e+01 0.070514 0.162364 21 0.116158e+01 0.065048 0.149780 22 0.110369e+01 0.042849 0.098663 23 0.109697e+01 0.040196 0.092555 24 0.108651e+01 0.036034 0.082972 25 0.107947e+01 0.033211 0.076472 0.100000e+01 0.000000 0.000000 0.102997e+09 8.012822 18.450206 0.214425e+07 6.331276 14.578301 ts ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7805 1.3133 2.5304 5.5660 -28.9408 -57.5592 -47.9033 -8.3767 -8.8509 -1.9048 15.8603 -12.7581 -3.1022 -8.3767 -8.8509 -1.9048 163.8853 -6.4120 34.5160 18.0919 -33.6506 -39.2968 3.3716 -17.8446 -7.4945 19.6298 -749.4242 -301.5647 -1020.3551 -206.7967 -197.8310 -13.9609 -18.5804 -90.7811 -24.7997 -184.1256 -362.7601 -252.0324 58.4157 4.4377 -17.4418 0 -776.5550047 1.022E-9 6.488E-6 0.1721032 0.1890548 C01 [X(C5H11F3N1O3)] 1.7793353 0.4901921 1.0801703 -0.3167444 -0.147114 0.1393893 -0.1293504 0.1923556 -0.0596686 0.2091339 -0.0233598 0.3373155 1.1652298 0.067154 -0.0358561 0.2475171 -0.0414785 0.0487991 -0.3431392 -0.0239316 -0.2221374 0.080409 0.1052144 0.1817587 -0.1290299 -0.0949034 0.0494066 0.5659379 0.0545113 -0.0875405 -0.0329965 -0.0521189 -0.0489482 -0.1011967 0.1581725 -0.092809 -0.2322664 -0.0558057 0.2400889 0.1539001 -0.0399004 -0.0419413 -0.0793329 0.1783276 -0.0661897 -0.0294401 -0.0204318 0.13306 -1.08467 0.1042338 0.0335068 0.2068531 -0.6732774 -0.0943277 -0.052889 -0.115552 -0.6521731 0.4335089 -0.1993813 -0.121948 -0.3781126 0.5882088 0.2073374 -0.2509288 0.1996877 0.4092771 0.2523706 -0.0278657 0.0154405 0.0679696 0.305447 0.0084828 0.0175463 0.0142198 0.3306751 -0.6543691 -0.0243082 0.0223718 0.0705996 -0.7253798 -0.0834738 0.0701251 -0.0706117 -0.5674442 0.3321708 0.0485907 0.0322554 0.0422286 0.3288393 -0.0145939 0.0230784 -0.0124427 0.2871448 0.3113016 0.060158 0.0099941 0.0494827 0.3290672 -0.0118213 0.0189424 -0.0209865 0.3159176 0.6346741 0.1362121 -0.54816 -0.0404742 0.3020302 0.063269 -0.2181003 0.0113693 0.5819619 0.0638179 -0.0420304 0.0747887 0.0434605 0.0297808 -0.0576416 0.0274262 0.0071333 0.0037658 0.0604444 -0.0297167 0.0782732 -0.02779 0.0538962 0.0313622 -0.0234681 0.0156002 0.0122591 -0.6382811 -0.0742347 0.3595219 -0.03782 -0.5084204 0.2608318 0.2790141 0.2368894 -1.1344549 0.2374732 0.0652597 -0.0608264 0.1223887 0.4451633 -0.3195487 -0.1526322 -0.2254149 0.8996418 -0.0120944 -0.0465494 -0.1199957 -0.0836715 0.025284 -0.0139903 -0.0052144 0.016584 -0.0429586 -0.0089355 0.0153093 0.0622618 0.0412098 0.0836262 0.0146574 0.0064435 0.0309403 0.0425693 0.0767472 0.0477045 -0.0064444 -0.0028137 -0.0973425 0.0347023 0.0388438 -0.0753112 -0.0160239 1.5946562 -0.0452319 0.0600164 0.2902478 1.4218981 0.0957871 0.2552412 -0.0377538 1.7699253 -0.961898 0.0298858 -0.1835327 -0.1432168 -0.2897863 -0.0849018 -0.2378396 -0.0257692 -0.3530109 -0.3171929 0.0554141 -0.1008737 0.0116135 -0.7225759 0.2007805 -0.104011 0.1626637 -0.4673982 -0.3695218 -0.0066846 0.1989479 -0.0407622 -0.2889326 -0.1164496 0.1381963 -0.0422282 -0.8204602 99.7161408|1.3932553|69.8943755|0.4222855|-5.1106187|87.7032338 0.000000887 0.000004852 0.000004009 -0.000001899 0.000002863 0.000002722 -0.000003120 0.000004608 0.000008459 0.000000207 0.000003712 0.000007585 -0.000001070 0.000004263 0.000006852 -0.000000264 -0.000002522 -0.000003661 -0.000001141 0.000000047 -0.000005166 0.000000247 -0.000001137 -0.000001762 0.000001265 0.000005600 -0.000012116 -0.000008453 0.000003428 -0.000012185 -0.000005268 -0.000000999 -0.000013268 0.000003826 -0.000006313 0.000000235 0.000002127 -0.000002982 -0.000003089 0.000001158 -0.000004763 0.000000658 0.000005431 -0.000003667 0.000005191 0.000005774 -0.000008092 0.000001347 0.000007692 -0.000010519 0.000001473 0.000006898 -0.000008268 0.000004747 0.000005091 -0.000007546 -0.000001357 0.000016441 0.000003559 0.000005795 -0.000025336 0.000009853 0.000003976 -0.000004384 0.000003913 -0.000003633 -0.000006111 0.000010109 0.000003189 179.05360959999996 AuxInfo=1/0/N:1;3;12;16;20;21;22;23;2;6;9;15;4;5;7;8;10;11;13;14;17;18;19/rA:23nC0N0C0H0H0O0H0H0O0H0H0C0H0H0O0C0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3253,.7296,.2886;.7565,1.2768,-.6811;-1.115,1.0247,-.5553;-1.6699,1.0971,.3963;-1.2314,1.9577,-1.1058;2.9617,.9372,.2959;3.4587,.2528,-.1987;3.5359,1.7069,.346;4.1853,-1.1038,-1.0531;4.3446,-1.1156,-2.0015;4.8593,-1.6629,-.6554;.3682,.054,1.6192;.6035,-1.0047,1.431;1.2108,.5211,2.1485;-.8709,.2546,2.2078;-1.0247,-.4265,3.4578;-.2959,-.0591,4.1872;-2.0329,-.2021,3.7995;-.9114,-1.5069,3.3184;-1.5107,-.2009,-1.3766;-2.8235,-.1415,-1.5859;-1.2245,-1.3282,-.708;-.8764,-.233,-2.5438;