Gaussian 09 GINC-KIMIK2123 CBGUSER 000036957 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 323.02681279999985 0 1 AuxInfo=1/0/N:12,20,18,19,16,17,9,15,11,10,13,14,1,2,3,4,5,6,8,7/E:(3,4)(5,6)(11,12)(13,14)(15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:32ClClFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s1s3s4s10;s2s5s6s10;s11;s15;s15;s16;s17;s18s19;s9;s11;s12;s12;s12;s7;s8;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32399.inp" -scrdir="/scratch/" chk=000036957.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036957 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 35 35 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 13 14 13 13 14 14 10 26 11 27 10 11 12 21 13 14 15 22 23 24 25 16 17 18 28 19 29 20 30 20 31 32 1.7766 1.7812 1.3602 1.3598 1.3556 1.359 1.4339 0.9723 1.4364 0.9723 1.5907 1.5702 1.5434 1.0991 1.5607 1.5598 1.5156 1.0938 1.0931 1.0953 1.0895 1.383 1.3829 1.3949 1.0859 1.3949 1.0855 1.3949 1.0861 1.3947 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 11 10 10 10 11 11 12 7 7 7 9 9 13 8 8 8 9 9 15 9 9 9 23 23 24 1 1 1 3 3 4 2 2 2 5 5 6 11 11 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 26 27 11 12 21 12 21 21 9 13 14 13 14 14 9 15 22 15 22 22 23 24 25 24 25 25 3 4 10 4 10 10 5 6 10 6 10 10 16 17 17 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 107.9588 108.5575 115.7865 113.5044 105.9205 110.2686 104.2628 106.0861 107.7863 105.6822 107.6965 112.4948 110.6659 112.1789 108.8789 107.5522 105.6714 117.9636 109.6306 106.4565 112.0646 110.384 113.0746 107.2377 108.8823 104.7931 108.7596 108.3089 114.1705 104.332 110.292 110.492 106.2547 108.5446 115.1568 105.8525 110.6876 109.8817 119.1336 119.1326 121.7339 119.1271 121.4833 119.3893 119.133 122.4268 118.432 120.0032 119.9987 119.9981 120.0073 120.014 119.9782 119.9955 119.9994 120.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 26 26 26 27 27 27 11 11 11 12 12 12 21 21 21 10 10 10 12 12 12 21 21 21 10 10 10 11 11 11 21 21 21 7 7 7 9 9 9 14 14 14 7 7 7 9 9 9 13 13 13 8 8 9 9 22 22 11 11 17 17 11 11 16 16 15 15 28 28 15 15 29 29 16 16 30 30 17 17 31 31 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 13 14 9 15 22 7 13 14 7 13 14 7 13 14 8 15 22 8 15 22 8 15 22 23 24 25 23 24 25 23 24 25 1 3 4 1 3 4 1 3 4 2 5 6 2 5 6 2 5 6 16 17 16 17 16 17 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 32 -75.0884 164.4205 44.3444 -34.0644 94.8334 -151.7553 54.8687 170.9785 -62.6597 -176.1064 -59.9967 66.3651 -60.1137 55.9961 -177.6421 -54.6002 -177.4473 60.5548 174.8147 51.9677 -70.0303 61.3215 -61.5256 176.4765 -74.1985 166.3471 49.3227 57.5833 -61.871 -178.8954 169.9063 50.4519 -66.5725 60.1708 -62.6335 -177.464 -57.1948 -179.9991 65.1704 177.2619 54.4576 -60.3729 62.9396 -57.5846 -174.1396 -179.4769 59.9989 -56.556 -52.9394 -173.4636 69.9815 146.4738 -33.5194 -90.0114 89.9954 33.5913 -146.4019 -179.9859 -0.18 0.0071 179.813 179.987 -1.0696 -0.006 178.9374 -0.008 179.9717 -179.818 0.1617 0.0058 179.7548 -178.98 0.769 0.008 -179.9342 -179.9717 0.0861 -0.0069 179.9353 -179.756 0.1862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 179 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 10097 LenP2D= 32102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.55D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00301 0.00360 0.00519 0.00578 0.00843 0.01094 0.01608 0.02149 0.02157 0.02159 0.02160 0.02193 0.02236 0.02247 0.02267 0.03032 0.03618 0.04314 0.04921 0.05239 0.05600 0.05638 0.06030 0.06628 0.07280 0.07682 0.07951 0.08513 0.09006 0.09601 0.10488 0.14822 0.15546 0.15889 0.15995 0.16001 0.16002 0.16022 0.16056 0.16077 0.17324 0.17833 0.18800 0.19924 0.20778 0.21989 0.22009 0.22976 0.23634 0.24247 0.24780 0.25045 0.25386 0.25963 0.26147 0.26813 0.27080 0.27469 0.28728 0.30396 0.31034 0.32802 0.33387 0.34034 0.34300 0.34871 0.35150 0.35258 0.35268 0.35279 0.35311 0.35418 0.36314 0.38216 0.41705 0.42474 0.43141 0.45450 0.46442 0.46785 0.48142 0.48587 0.49228 0.52197 0.52643 0.53200 0.53272 0.53644 0.79226 RFO step: Lambda=-4.37059245D-07. 1 2 0.00101159 0.00000083 0.00000080 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.53036 3.48296 2.65432 2.68410 2.69944 2.67999 2.71199 1.92714 2.84332 1.86854 3.00976 2.95098 2.92823 2.09499 2.99061 2.97910 2.87145 2.09069 2.08337 2.08269 2.07773 2.67557 2.68232 2.67057 2.07294 2.66697 2.07106 2.67166 2.06993 2.67500 2.07033 2.07024 1.89712 1.91890 1.94738 2.01322 1.83129 1.93840 1.83633 1.88402 1.98283 1.86870 1.82916 1.89739 1.96367 1.91899 1.82710 1.90636 1.89492 1.99023 1.91843 1.92260 1.95783 1.90260 1.94193 1.88665 1.88842 1.88422 1.87713 1.86666 1.93329 1.85073 1.95830 1.97196 1.85645 1.88356 2.01360 1.84617 1.89874 1.95557 2.10013 2.09972 2.08332 2.10134 2.08938 2.09246 2.09864 2.08543 2.09903 2.09509 2.09288 2.09520 2.09715 2.09227 2.09377 2.09080 2.09607 2.09631 0.17477 -1.92014 2.32512 -3.06678 -0.92880 1.16809 0.53490 2.61347 -1.53993 2.76806 -1.43655 0.69324 -1.44465 0.63393 2.76371 -1.11165 3.08913 0.92048 2.89886 0.81646 -1.35219 0.86475 -1.21765 2.89688 -1.25206 2.94223 0.86619 0.98558 -1.10331 3.10383 2.99018 0.90129 -1.17475 0.92270 -1.17532 3.01662 -1.22605 2.95911 0.86787 2.90042 0.80240 -1.28885 0.66191 -1.42185 2.82640 2.82456 0.74080 -1.29413 -1.34112 2.85830 0.82337 2.30730 -0.82889 -1.93892 1.20808 0.22749 -2.90869 3.13802 0.00074 -0.00893 3.13698 3.14076 0.01276 0.00453 -3.12348 0.00646 -3.13982 -3.13945 -0.00255 0.00234 -3.13852 3.13024 -0.01062 0.00047 3.13755 -3.13642 0.00066 -0.00486 3.14125 3.13601 -0.00107 0.00000 -0.00005 -0.00004 -0.00009 0.00007 0.00000 0.00012 -0.00009 -0.00019 0.00004 0.00009 -0.00006 -0.00003 0.00001 -0.00003 0.00010 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00013 -0.00001 -0.00007 0.00004 0.00000 0.00006 0.00000 -0.00003 -0.00001 0.00004 -0.00004 -0.00007 0.00006 0.00002 -0.00009 0.00002 0.00006 0.00005 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00004 0.00001 0.00003 -0.00003 -0.00005 -0.00003 0.00002 -0.00005 0.00003 0.00006 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00008 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00005 -0.00001 -0.00003 0.00000 0.00003 0.00003 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00004 0.00005 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00009 0.00001 -0.00002 -0.00012 0.00002 -0.00008 0.00004 -0.00008 -0.00009 0.00000 -0.00002 -0.00001 -0.00005 0.00013 -0.00003 0.00005 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00004 -0.00004 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00040 -0.00003 0.00006 0.00015 -0.00004 -0.00020 -0.00002 0.00006 0.00010 -0.00008 -0.00009 0.00005 -0.00009 0.00011 -0.00007 -0.00014 -0.00005 0.00023 -0.00006 0.00007 -0.00002 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0.00011 0.00029 -0.00018 -0.00029 0.00023 -0.00002 0.00002 0.00000 0.00000 0.00009 -0.00009 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00287 -0.00231 -0.00255 -0.00140 -0.00151 -0.00136 0.00045 0.00004 0.00010 0.00058 0.00017 0.00024 0.00054 0.00013 0.00019 0.00034 0.00036 0.00104 0.00007 0.00009 0.00077 0.00013 0.00015 0.00083 -0.00201 -0.00203 -0.00199 -0.00182 -0.00185 -0.00181 -0.00187 -0.00189 -0.00185 -0.00187 -0.00157 -0.00158 -0.00144 -0.00115 -0.00115 -0.00154 -0.00125 -0.00126 0.00078 0.00109 0.00136 0.00087 0.00118 0.00144 0.00066 0.00097 0.00124 -0.00065 -0.00018 -0.00074 -0.00027 -0.00144 -0.00098 0.00050 0.00037 0.00003 -0.00009 -0.00041 -0.00022 0.00005 0.00024 -0.00005 -0.00002 0.00008 0.00011 -0.00012 -0.00003 -0.00032 -0.00022 -0.00003 0.00010 -0.00005 0.00007 0.00011 -0.00001 0.00001 -0.00011 3.53025 3.48261 2.65430 2.68389 2.69953 2.68007 2.71190 1.92697 2.84263 1.86855 3.00998 2.95097 2.92801 2.09501 2.99073 2.97934 2.87151 2.09071 2.08337 2.08269 2.07775 2.67552 2.68229 2.67058 2.07294 2.66689 2.07105 2.67162 2.06992 2.67501 2.07032 2.07022 1.89759 1.91881 1.94742 2.01344 1.83109 1.93834 1.83633 1.88400 1.98267 1.86863 1.82941 1.89706 1.96386 1.91913 1.82704 1.90641 1.89568 1.99014 1.91811 1.92232 1.95789 1.90252 1.94196 1.88669 1.88839 1.88422 1.87697 1.86706 1.93308 1.85076 1.95837 1.97184 1.85623 1.88367 2.01389 1.84599 1.89846 1.95580 2.10011 2.09974 2.08332 2.10134 2.08947 2.09237 2.09866 2.08540 2.09905 2.09507 2.09289 2.09522 2.09714 2.09228 2.09376 2.09080 2.09608 2.09630 0.17190 -1.92245 2.32257 -3.06819 -0.93031 1.16673 0.53534 2.61351 -1.53983 2.76864 -1.43637 0.69348 -1.44411 0.63406 2.76391 -1.11131 3.08949 0.92153 2.89893 0.81655 -1.35142 0.86488 -1.21750 2.89771 -1.25407 2.94020 0.86420 0.98376 -1.10516 3.10203 2.98831 0.89940 -1.17660 0.92084 -1.17690 3.01504 -1.22749 2.95797 0.86672 2.89888 0.80114 -1.29011 0.66269 -1.42076 2.82775 2.82543 0.74198 -1.29269 -1.34046 2.85928 0.82461 2.30665 -0.82906 -1.93966 1.20781 0.22605 -2.90967 3.13852 0.00112 -0.00889 3.13689 3.14035 0.01254 0.00458 -3.12323 0.00641 -3.13984 -3.13938 -0.00245 0.00222 -3.13855 3.12992 -0.01085 0.00045 3.13765 -3.13647 0.00073 -0.00475 3.14124 3.13602 -0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000036 0.003985 0.001012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.372022e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 13 14 13 13 14 14 10 26 11 27 10 11 12 21 13 14 15 22 23 24 25 16 17 18 28 19 29 20 30 20 31 32 1.8682 1.8431 1.4046 1.4204 1.4285 1.4182 1.4351 1.0198 1.5046 0.9888 1.5927 1.5616 1.5496 1.1086 1.5826 1.5765 1.5195 1.1063 1.1025 1.1021 1.0995 1.4159 1.4194 1.4132 1.097 1.4113 1.096 1.4138 1.0954 1.4156 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 11 10 10 10 11 11 12 7 7 7 9 9 13 8 8 8 9 9 15 9 9 9 23 23 24 1 1 1 3 3 4 2 2 2 5 5 6 11 11 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 26 27 11 12 21 12 21 21 9 13 14 13 14 14 9 15 22 15 22 22 23 24 25 24 25 25 3 4 10 4 10 10 5 6 10 6 10 10 16 17 17 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 108.6971 109.9446 111.5769 115.3492 104.9253 111.0621 105.2138 107.9466 113.6081 107.0684 104.8032 108.7125 112.5098 109.9502 104.6851 109.2263 108.571 114.0319 109.918 110.1566 112.1754 109.0112 111.2646 108.0972 108.1984 107.958 107.5515 106.9515 110.7693 106.0389 112.2024 112.9851 106.367 107.92 115.3706 105.7778 108.79 112.0459 120.3286 120.3052 119.3655 120.3977 119.7127 119.8892 120.2433 119.4865 120.2656 120.0397 119.9134 120.0463 120.1579 119.878 119.9641 119.7939 120.0959 120.1096 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 26 26 26 27 27 27 11 11 11 12 12 12 21 21 21 10 10 10 12 12 12 21 21 21 10 10 10 11 11 11 21 21 21 7 7 7 9 9 9 14 14 14 7 7 7 9 9 9 13 13 13 8 8 9 9 22 22 11 11 17 17 11 11 16 16 15 15 28 28 15 15 29 29 16 16 30 30 17 17 31 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 13 14 9 15 22 7 13 14 7 13 14 7 13 14 8 15 22 8 15 22 8 15 22 23 24 25 23 24 25 23 24 25 1 3 4 1 3 4 1 3 4 2 5 6 2 5 6 2 5 6 16 17 16 17 16 17 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 10.0135 -110.0161 133.2198 -175.7138 -53.2163 66.9267 30.6472 149.7411 -88.2313 158.5982 -82.308 39.7197 -82.7723 36.3215 158.3492 -63.6926 176.9941 52.7398 166.0927 46.7795 -77.4749 49.5468 -69.7665 165.9792 -71.7377 168.5776 49.6292 56.4697 -63.2151 177.8366 171.3248 51.64 -67.3083 52.8669 -67.3409 172.8394 -70.2474 169.5448 49.7251 166.1818 45.974 -73.8457 37.9246 -81.4662 161.9407 161.8356 42.4448 -74.1482 -76.8405 163.7687 47.1757 132.1985 -47.4916 -111.0919 69.218 13.0344 -166.6557 179.7954 0.0427 -0.5116 179.7357 179.9525 0.731 0.2594 -178.9621 0.3702 -179.8987 -179.8775 -0.1464 0.1341 -179.8241 179.3495 -0.6088 0.0271 179.7685 -179.7037 0.0377 -0.2783 179.9803 179.6799 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.02681279999985 AuxInfo=1/0/N:12,20,18,19,16,17,9,15,11,10,13,14,1,2,3,4,5,6,8,7/E:(3,4)(5,6)(11,12)(13,14)(15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:32ClClFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s1s3s4s10;s2s5s6s10;s11;s15;s15;s16;s17;s18s19;s9;s11;s12;s12;s12;s7;s8;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863315 0.000000 2.561423 2.688261 0.000000 2.554049 3.649865 2.148212 0.000000 5.199909 2.522304 4.123040 4.238388 0.000000 4.691161 2.561100 3.522330 2.779647 2.165802 0.000000 3.076822 3.168576 2.787651 3.594341 2.782167 3.607427 0.000000 4.788859 5.029259 5.219165 5.235911 3.141081 4.487381 2.606186 0.000000 3.255357 4.230682 3.809569 3.034494 2.948929 2.902658 2.445406 2.447154 0.000000 2.804111 2.822735 2.399701 2.402249 2.400914 2.391947 1.433931 3.013297 1.590704 0.000000 4.643515 4.865789 5.070060 4.536081 2.825037 3.610768 2.999240 1.436407 1.570245 2.677533 0.000000 3.858508 4.821810 4.392531 2.848228 3.690671 2.763803 3.836067 3.803418 1.543361 2.621170 2.554742 0.000000 1.776625 3.213317 1.360204 1.359770 3.774176 3.045550 2.387876 4.395449 2.620307 1.560745 4.043245 3.146464 0.000000 4.203283 1.781226 2.905623 2.963672 1.355559 1.358954 2.418440 3.662691 2.591249 1.559788 3.195323 3.174313 2.589760 0.000000 5.581234 6.336110 6.411233 5.580356 4.200551 4.777803 4.409104 2.381904 2.644750 4.063588 1.515623 3.070427 5.257130 4.614802 0.000000 6.525030 6.882232 7.189163 6.072808 4.666488 4.949746 5.471917 3.601186 3.455477 4.873523 2.500115 3.300778 6.023121 5.124886 1.382954 0.000000 5.840329 7.309305 7.076059 6.376054 5.288111 5.976466 4.907538 2.729730 3.455276 4.841638 2.500042 4.050105 5.907060 5.660697 1.382883 2.415935 0.000000 7.572332 8.274229 8.473249 7.248629 6.050499 6.280909 6.744852 4.714718 4.695494 6.187866 3.781915 4.416423 7.253158 6.512056 2.395088 1.394944 2.789624 0.000000 6.990935 8.632617 8.377429 7.504427 6.541818 7.118034 6.295597 4.087952 4.695284 6.162717 3.781815 5.001215 7.157004 6.941515 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4.347183 0.000000 8.755365 10.122335 10.052888 8.595052 7.754000 8.783419 8.254462 6.115421 6.253179 7.797429 5.452402 5.987561 8.706180 8.458918 3.932897 3.441823 3.442547 2.179971 2.181709 1.095522 6.232924 5.925200 6.135959 5.064878 6.845391 7.577175 5.905223 4.346944 4.350003 2.511580 2.512317 0.000000 0.4722087 0.1813885 0.1570477 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= 233 233 233 233 233 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 10079 LenP2D= 31850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.92D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1932.65256217116 -1927.16674345671 5.485818714448 -1932.60473358377 -5.437990127057 -1933.01781076241 -0.413077178637 -1933.03646580984 -0.018655047435 -1933.04294478833 -0.006478978489 -1933.04364734766 -0.000702559331 -1933.04381767865 -0.000170330991 -1933.04383280160 -0.000015122949 -1933.04392303316 -0.000090231558 -1933.04392329443 -0.000000261273 -1933.04392378560 -0.000000491169 -1933.04392404062 -0.000000255025 -1933.04392408002 -0.000000039398 -1933.04392408137 -0.000000001344 -1933.04392408161 -0.000000000244 -1933.04392408163 -0.000000000016 -1933.04392408 17 1.927485028971e+03 -8.755518852959e+03 2.801750460794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391074. IVT= 194774 IEndB= 194774 NGot= 4160749568 MDV= 3742357135 LenX= 3742357135 LenY= 3742299094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16531255e+00 -3.72555327e-01 3.21146798e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010428321 -0.030388023 -0.010559630 -0.032161433 0.014967056 -0.010715453 -0.037620315 -0.002553600 -0.019740068 -0.000878097 0.003330532 0.049507657 0.033128625 0.029732479 -0.030426250 0.001212943 0.010820322 0.046238904 -0.024173959 -0.019564506 -0.004522389 -0.004557355 0.017000119 -0.026246238 0.007627657 -0.000594157 0.021936994 0.026936229 0.001346150 -0.006676971 -0.006552220 0.008531043 0.005705784 0.008803853 -0.003196170 0.003505616 0.019414678 0.020421405 -0.016663109 -0.016925413 -0.035722700 0.004533726 -0.036431217 -0.002661132 0.003080851 0.009268894 0.009136527 0.012289133 0.010273725 -0.016107924 -0.006423154 0.005357972 0.007333439 0.010052959 0.006397524 -0.008338537 -0.006178359 0.013034726 -0.002244688 0.003220397 -0.004460100 -0.008320720 -0.004294673 -0.002178123 0.004763757 0.000940887 -0.000699485 0.003873045 0.002758781 0.006823677 -0.000756730 -0.002730800 -0.005629568 -0.000641996 0.002149347 0.012924127 0.013047610 -0.013802558 -0.003435585 -0.015942587 -0.006755013 -0.005056776 0.004615088 0.002083629 -0.004231998 -0.000012692 -0.005222523 0.003189635 0.003433644 0.004745177 0.003684629 -0.004339252 -0.003265372 0.006484431 -0.000966804 0.001472717 0.049507657 0.015159868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1933.09626041759 -1933.09629402845 -0.000033610852 -1933.09629158785 0.000002440595 -1933.09629539528 -0.000003807426 -1933.09629540835 -0.000000013073 -1933.09629543056 -0.000000022210 -1933.09629543092 -0.000000000362 -1933.09629543098 -0.000000000061 -1933.09629543100 -0.000000000014 -1933.09629543 9 1.925909010075e+03 -8.683541800581e+03 2.767444601707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391074. IVT= 194774 IEndB= 194774 NGot= 4160749568 MDV= 3742357135 LenX= 3742357135 LenY= 3742299094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.724829 -100.719624 -24.312049 -24.311692 -24.311438 -24.310480 -18.811696 -18.774448 -10.134359 -10.134130 -10.032842 -9.992530 -9.953033 -9.940113 -9.930552 -9.929534 -9.929296 -9.929110 -9.928765 -9.899732 -9.203779 -9.198601 -7.030130 -7.025458 -7.015659 -7.015267 -7.010152 -7.009795 -1.176288 -1.170387 -1.118503 -1.117372 -0.982987 -0.956308 -0.804462 -0.800040 -0.797518 -0.764750 -0.720757 -0.698193 -0.689959 -0.639395 -0.631207 -0.593013 -0.575381 -0.569711 -0.546383 -0.524359 -0.517786 -0.507176 -0.501965 -0.491236 -0.484199 -0.472620 -0.462478 -0.449653 -0.429717 -0.419280 -0.418142 -0.396189 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74387 1.22397 0.97487 1.01066 1.09997 0.89316 1.80201 1.79041 1.79436 0.22721 0.22837 0.22793 0.91526 0.76534 0.81672 0.94450 0.71335 0.77695 0.74388 1.22395 0.97517 1.00997 1.10438 0.89189 1.78854 1.79828 1.79985 0.22839 0.22746 0.22715 0.74277 0.86894 0.89050 0.66019 0.85400 0.86940 1.13104 0.86121 1.03330 0.90908 1.09917 1.40072 1.40602 0.31102 0.47018 0.48239 1.13103 0.86124 1.03041 0.91326 1.40820 1.36804 1.12992 0.49407 0.45706 0.33200 1.13103 0.86125 1.02864 0.91617 1.24404 1.25739 1.40608 0.39974 0.40765 0.49652 1.13103 0.86123 1.03047 0.91674 1.39298 1.40221 1.11093 0.47026 0.48455 0.32307 1.13231 0.85942 0.94091 0.92381 1.20164 1.29584 0.95631 0.38558 0.49263 0.22903 1.13230 0.85955 0.93371 0.93381 1.18966 1.27113 0.98998 0.43647 0.49698 0.27329 1.17434 0.81397 0.71949 0.62860 0.80120 0.91929 0.88869 0.01478 0.13401 0.05712 1.17450 0.81388 0.73805 0.51073 0.89703 0.82456 0.77452 0.02343 -0.02731 0.02653 1.17447 0.81384 0.73602 0.68165 0.90600 0.93935 0.68919 0.09362 0.20392 0.04148 1.17419 0.81427 0.71894 0.73942 0.94355 0.94184 0.84091 0.21881 0.21921 0.13165 1.17498 0.81356 0.77957 0.64919 0.74322 0.84270 0.69700 0.10257 0.09803 0.10930 1.17496 0.81361 0.78190 0.63535 0.74865 0.81749 0.72400 0.09590 0.10580 0.10685 1.17437 0.81392 0.75231 0.41102 0.87816 0.90884 0.80780 -0.13108 -0.23920 0.17064 1.17439 0.81403 0.75207 0.56256 0.90664 0.91973 0.78535 0.10741 0.20757 0.20657 1.17438 0.81401 0.75094 0.55473 0.91265 0.90944 0.79157 0.08584 0.14202 0.23500 1.17442 0.81414 0.75603 0.52632 0.90383 0.91503 0.78452 0.05554 0.06553 0.22625 1.17442 0.81413 0.75555 0.53254 0.90207 0.92233 0.77914 0.02460 0.13172 0.19251 1.17443 0.81416 0.75680 0.53977 0.92374 0.89612 0.77857 0.14856 -0.00214 0.20317 0.50822 0.22322 0.51351 0.20964 0.50988 0.25428 0.50970 0.24884 0.50872 0.22746 0.44485 0.15873 0.47757 0.14493 0.51503 0.24001 0.51330 0.22361 0.51515 0.25107 0.51513 0.25171 0.51498 0.24929 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl F F F F O O C C C C C C C C C C C C H H H H H H H H H H H H 0.051078 0.095304 -0.104123 -0.125226 -0.148513 -0.123479 -0.417491 -0.516875 -0.151508 0.244083 -0.279546 -0.742778 -0.010106 -0.004501 0.453205 -0.436321 -0.370575 -0.221624 -0.229003 -0.233194 0.268560 0.276850 0.235838 0.241465 0.263822 0.396423 0.377503 0.244965 0.263090 0.233782 0.233158 0.235732 0.00000 2.82056348e+00 8.14622390e-02 -2.97972381e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1692 0.2071 -0.7574 7.2120 -130.1378 -128.7947 -129.1312 -0.5946 -0.8784 0.1387 -0.7833 0.5599 0.2234 -0.5946 -0.8784 0.1387 223.9004 24.2436 -0.7754 65.4192 10.5061 23.9948 53.8504 14.0001 2.4901 6.0520 -5793.3743 -1642.1434 -836.4649 -38.2716 24.7172 42.9312 -110.3545 -148.0123 -145.8728 -1240.2070 -1216.6547 -424.9382 -18.3548 -21.1989 38.8801 0 -1933.0962954 3.796E-9 5.926E-5 -0.5823324,0.4162574,0.166075,-0.4420338,-0.6530354,0.1031141 C01 [X(C12H12Cl2F4O2)] 2.8205635 0.0814622 -0.2979724 @ -0.000011708 0.000013323 -0.000022978 0.000048588 -0.000002371 0.000002158 0.000034497 -0.000029252 -0.000021509 0.000001082 0.000059150 -0.000077224 0.000023005 0.000079102 -0.000021260 0.000015686 0.000053341 0.000002082 0.000152015 -0.000093398 -0.000124254 -0.000009494 -0.000065391 0.000233221 0.000129462 0.000010456 0.000063468 -0.000104924 -0.000052524 0.000031777 -0.000050387 0.000007641 -0.000281477 -0.000013319 0.000018754 -0.000038798 0.000010710 -0.000039068 0.000134741 -0.000153198 -0.000034948 -0.000031157 -0.000011172 -0.000079793 0.000011706 -0.000035904 0.000011218 -0.000024315 0.000019712 0.000046364 0.000048120 0.000031890 0.000001129 0.000012259 -0.000033540 -0.000020962 -0.000005730 0.000005235 0.000040084 0.000012229 -0.000008778 -0.000014975 0.000012559 0.000011947 -0.000009036 0.000065066 0.000008270 -0.000007266 -0.000003215 -0.000004730 -0.000004268 0.000000586 -0.000019029 0.000002580 0.000012903 -0.000071945 0.000093256 -0.000008047 0.000020343 0.000015249 -0.000024472 0.000010267 0.000004567 -0.000004834 0.000010176 -0.000011605 0.000003901 -0.000004995 0.000008511 -0.000004841 0.000004677 0.000000149 0.000030755 -0.000004440 -0.000000017 0.000016581 323.02681279999985 AuxInfo=1/0/N:12,20,18,19,16,17,9,15,11,10,13,14,1,2,3,4,5,6,8,7/E:(3,4)(5,6)(11,12)(13,14)(15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:32ClClFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s1s3s4s10;s2s5s6s10;s11;s15;s15;s16;s17;s18s19;s9;s11;s12;s12;s12;s7;s8;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000036957 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H12Cl2F4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.02681279999985 0 1 AuxInfo=1/0/N:12,20,18,19,16,17,9,15,11,10,13,14,1,2,3,4,5,6,8,7/E:(3,4)(5,6)(11,12)(13,14)(15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:32ClClFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s1s3s4s10;s2s5s6s10;s11;s15;s15;s16;s17;s18s19;s9;s11;s12;s12;s12;s7;s8;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2664.inp" -scrdir="/scratch/" chk=000036957-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036957 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 35 35 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000087 0.072072 0.029537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.238593e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2057.0919827062 240 552 240 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.02681279999985 AuxInfo=1/0/N:12,20,18,19,16,17,9,15,11,10,13,14,1,2,3,4,5,6,8,7/E:(3,4)(5,6)(11,12)(13,14)(15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:32ClClFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s1s3s4s10;s2s5s6s10;s11;s15;s15;s16;s17;s18s19;s9;s11;s12;s12;s12;s7;s8;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.011964 0.000000 2.654368 3.024696 0.000000 2.656103 4.351804 2.256717 0.000000 5.289155 2.630854 4.275169 4.291989 0.000000 4.721142 2.648924 3.080949 2.802116 2.270133 0.000000 3.024741 2.919186 2.936443 3.700995 2.995453 3.639907 0.000000 3.934149 5.197294 5.094070 4.906293 4.012703 5.200024 2.538450 0.000000 3.337867 4.295451 3.835641 2.906535 2.839047 3.197913 2.535159 2.427701 0.000000 2.844546 2.893478 2.481407 2.505484 2.444692 2.484930 1.435123 2.965772 1.592699 0.000000 4.358628 4.877440 5.048505 4.449967 3.051618 4.304027 2.840642 1.504618 1.561594 2.608556 0.000000 4.423159 4.861271 4.525672 3.029909 3.023773 2.935315 3.890113 3.813767 1.549554 2.655382 2.564943 0.000000 1.868187 3.507720 1.404604 1.420364 3.813604 2.880687 2.428442 4.044261 2.580405 1.582564 3.907649 3.359258 0.000000 4.244886 1.843103 2.870111 3.159696 1.428480 1.418189 2.387662 4.117858 2.635233 1.576469 3.431468 3.020304 2.586944 0.000000 5.393390 6.303908 6.369628 5.375427 4.183103 5.374711 4.339657 2.465464 2.584595 3.984501 1.519505 2.959926 5.114826 4.739115 0.000000 6.696676 6.851787 7.363891 6.344986 4.419061 5.840574 5.328313 3.646475 3.608505 4.924802 2.546814 3.540121 6.182245 5.308171 1.415852 0.000000 5.387693 7.333156 6.880553 5.685547 5.422436 6.298204 5.059859 2.937164 3.246890 4.717178 2.549576 3.643386 5.529384 5.747128 1.419420 2.447531 0.000000 7.771665 8.242216 8.626095 7.406773 5.770016 7.063132 6.676283 4.798577 4.808915 6.232993 3.847467 4.550673 7.382784 6.653106 2.454927 1.413202 2.827064 0.000000 6.675819 8.645332 8.216807 6.851066 6.569350 7.446439 6.461809 4.280761 4.543152 6.069226 3.846946 4.632491 6.844969 7.007685 2.454478 2.824600 1.411300 2.447728 0.000000 7.765078 9.048766 9.005568 7.631082 6.718700 7.784159 7.161992 5.056377 5.192406 6.721340 4.356880 5.019327 7.672056 7.400505 2.837375 2.448732 2.450070 1.413785 1.415550 0.000000 2.699685 5.049599 3.934739 2.797243 3.917424 3.973704 2.922220 2.496571 1.108621 2.162238 2.139214 2.165368 2.549438 3.511089 2.854987 4.102875 3.006101 5.130422 4.303325 5.214245 0.000000 5.047601 4.404602 5.244461 4.925851 2.360964 4.117884 2.885385 2.132643 2.199934 2.789584 1.106342 2.957610 4.307069 3.122514 2.165977 2.634553 3.450473 4.041498 4.612690 4.850482 3.058731 0.000000 5.283020 4.649645 4.975147 3.765588 2.443879 2.736553 4.181242 4.225074 2.214985 3.033583 2.812014 1.102471 3.999737 2.861105 3.197099 3.371027 4.182638 4.433860 5.079284 5.186362 3.099518 2.792321 0.000000 4.932819 5.938743 5.456213 3.754807 3.967618 4.011283 4.695688 4.055037 2.174489 3.578846 2.817909 1.102113 4.191332 4.100720 2.627011 3.144857 3.026645 3.882115 3.788804 4.161524 2.428443 3.396741 1.784644 0.000000 4.275281 4.872274 4.116987 2.311595 3.493572 2.595895 4.247951 4.615001 2.201312 2.851137 3.529212 1.099485 3.057633 3.113087 4.008468 4.617183 4.523160 5.551368 5.475033 5.930425 2.563617 3.920679 1.783659 1.780657 0.000000 3.161498 3.869951 3.782207 4.207146 3.457507 4.383845 1.019800 1.602150 2.458825 2.009450 2.320683 3.964227 3.029813 3.155795 3.729384 4.813625 4.341957 6.105367 5.737944 6.495183 2.682299 2.556505 4.331743 4.573578 4.505784 0.000000 4.838846 5.866653 6.019568 5.890039 4.581869 6.027302 3.310282 0.988790 3.309643 3.882125 2.063143 4.572381 5.019207 4.892730 2.609913 3.593482 3.046377 4.634448 4.219732 4.893798 3.409469 2.452444 4.869321 4.701498 5.461307 2.345281 0.000000 7.019523 6.361681 7.306943 6.480170 3.829515 5.490901 5.245218 3.955692 3.791627 4.866593 2.750353 3.658310 6.260167 4.936199 2.178891 1.096956 3.441996 2.178410 3.921554 3.441849 4.527027 2.382953 3.174031 3.531670 4.720091 4.867340 3.912992 0.000000 4.601414 7.249355 6.415649 5.286409 5.672486 6.327518 4.743794 2.700683 3.157832 4.484497 2.749053 3.838519 5.061094 5.741924 2.178828 3.438892 1.095957 3.922957 2.179912 3.444662 2.579069 3.801400 4.581542 3.349945 4.561532 3.994656 2.963146 4.344988 0.000000 8.766041 8.814268 9.443589 8.239522 6.251383 7.624739 7.496557 5.734562 5.682586 7.040269 4.722808 5.280844 8.250264 7.273103 3.445581 2.177355 3.922422 1.095362 3.441363 2.179307 6.108380 4.725393 4.979275 4.654453 6.255656 6.977765 5.520914 2.506090 5.018301 0.000000 6.982205 9.477119 8.773369 7.337858 7.524628 8.248743 7.156792 4.954844 5.281585 6.783184 4.723507 5.407150 7.382725 7.843958 3.446054 3.920162 2.175435 3.440720 1.095572 2.180186 4.844727 5.578861 5.976084 4.517046 6.136503 6.401790 4.896081 5.017113 2.509459 4.347183 0.000000 8.755365 10.122335 10.052888 8.595053 7.754000 8.783420 8.254462 6.115420 6.253180 7.797429 5.452402 5.987561 8.706180 8.458918 3.932897 3.441823 3.442548 2.179972 2.181709 1.095522 6.232925 5.925201 6.135959 5.064878 6.845392 7.577174 5.905223 4.346944 4.350002 2.511581 2.512317 0.000000 C12H12Cl2F4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.02681279999985 AuxInfo=1/0/N:12,20,18,19,16,17,9,15,11,10,13,14,1,2,3,4,5,6,8,7/E:(3,4)(5,6)(11,12)(13,14)(15,16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:32ClClFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8s9;s9;s1s3s4s10;s2s5s6s10;s11;s15;s15;s16;s17;s18s19;s9;s11;s12;s12;s12;s7;s8;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4722087 0.1813885 0.1570477 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58424 LenC2= 10079 LenP2D= 31850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.92D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1932.71540412805 -1932.23427572552 0.481128402525 -1933.01191537277 -0.777639647249 -1933.07439317640 -0.062477803627 -1933.09116881689 -0.016775640489 -1933.09531399798 -0.004145181093 -1933.09569100529 -0.000377007310 -1933.09582539165 -0.000134386355 -1933.09584248866 -0.000017097019 -1933.09584421372 -0.000001725056 -1933.09612847779 -0.000284264071 -1933.09612896079 -0.000000482996 -1933.09612885094 0.000000109850 -1933.09612905878 -0.000000207845 -1933.09612906394 -0.000000005156 -1933.09612906456 -0.000000000618 -1933.09612906460 -0.000000000045 -1933.09612906459 0.000000000015 -1933.09612906 18 1.925910127068e+03 -8.683543605764e+03 2.767445366925e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391466. IVT= 195166 IEndB= 195166 NGot= 4160749568 MDV= 3742356743 LenX= 3742356743 LenY= 3742298702 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749004 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425205996. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.33D-14 1.01D-09 XBig12= 2.63D+02 7.62D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.33D-14 1.01D-09 XBig12= 6.22D+01 1.20D+00. 96 vectors produced by pass 2 Test12= 1.33D-14 1.01D-09 XBig12= 3.40D-01 7.32D-02. 96 vectors produced by pass 3 Test12= 1.33D-14 1.01D-09 XBig12= 3.28D-04 2.29D-03. 80 vectors produced by pass 4 Test12= 1.33D-14 1.01D-09 XBig12= 1.70D-07 2.82D-05. 13 vectors produced by pass 5 Test12= 1.33D-14 1.01D-09 XBig12= 1.67D-11 2.56D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.01D-09 XBig12= 3.63D-15 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 480 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.658 -5.320 149.548 -18.251 -4.588 112.623 313.814 -12.930 292.245 -44.970 -13.203 203.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1973.900S Thu May 4 18:47:42 2017 -100.72481 -100.71961 -24.31203 -24.31169 -24.31143 -24.31048 -18.81170 -18.77443 -10.13435 -10.13411 -10.03281 -9.99253 -9.95300 -9.94011 -9.93055 -9.92953 -9.92930 -9.92911 -9.92877 -9.89972 -9.20376 -9.19859 -7.03011 -7.02545 -7.01564 -7.01525 -7.01014 -7.00978 -1.17629 -1.17039 -1.11850 -1.11737 -0.98299 -0.95630 -0.80446 -0.80003 -0.79752 -0.76474 -0.72075 -0.69819 -0.68996 -0.63939 -0.63121 -0.59301 -0.57538 -0.56971 -0.54638 -0.52435 -0.51778 -0.50717 -0.50196 -0.49122 -0.48420 -0.47262 -0.46247 -0.44965 -0.42971 -0.41928 -0.41814 -0.39619 -0.39371 -0.39190 -0.38637 -0.37945 -0.37657 -0.37159 -0.36450 -0.36184 -0.35940 -0.35219 -0.34354 -0.34116 -0.33417 -0.32667 -0.32439 -0.31418 -0.29826 -0.29289 -0.29083 -0.28345 -0.28160 -0.26706 -0.25048 -0.24876 -0.24452 -0.07046 -0.06781 -0.06238 -0.05252 -0.00162 0.00792 0.01717 0.03155 0.03609 0.06100 0.07430 0.08090 0.09088 0.09503 0.10836 0.11314 0.12539 0.12810 0.13360 0.13798 0.14609 0.14790 0.15645 0.16324 0.18346 0.18817 0.19814 0.19975 0.20598 0.22351 0.22970 0.24154 0.25332 0.26578 0.26945 0.27341 0.28279 0.29224 0.30500 0.31342 0.32136 0.32697 0.33324 0.34242 0.34892 0.35823 0.36402 0.36568 0.37808 0.38580 0.38884 0.40242 0.40849 0.41466 0.42734 0.43526 0.45507 0.46504 0.46785 0.48371 0.50007 0.50734 0.52117 0.54943 0.55294 0.58462 0.58626 0.59203 0.60478 0.62295 0.63305 0.63800 0.64778 0.65534 0.67821 0.69338 0.70363 0.71872 0.72434 0.74777 0.76322 0.77095 0.80420 0.81697 0.83113 0.85096 0.86941 0.87293 0.89068 0.89214 0.90821 0.91899 0.93015 0.93594 0.96507 0.98060 0.99199 1.00589 1.02263 1.02607 1.03566 1.07266 1.08975 1.09750 1.10412 1.11281 1.12919 1.13684 1.16338 1.16605 1.17297 1.19365 1.21161 1.23075 1.24659 1.29771 1.31919 1.32829 1.35804 1.44676 1.48470 1.65429 1.77305 1.83413 1.87989 1.97118 2.05009 5.87392 5.88123 5.89120 5.89697 5.90774 5.91017 8.68795 8.75550 22.26915 22.33125 22.40858 22.49323 22.53307 22.54047 22.59990 22.63853 22.64277 22.66579 22.66821 22.75579 41.46989 41.56253 52.91691 52.92928 52.96938 53.00839 217.57556 217.65111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl F F F F O O C C C C C C C C C C C C H H H H H H H H H H H H 0.051062 0.095284 -0.104146 -0.125273 -0.148689 -0.123608 -0.417658 -0.516856 -0.151038 0.244375 -0.279653 -0.743034 -0.010114 -0.004054 0.453301 -0.436466 -0.370515 -0.221679 -0.229036 -0.233143 0.268468 0.276755 0.235754 0.241442 0.263796 0.396404 0.377504 0.244972 0.263156 0.233801 0.233181 0.235707 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl F F F F O O C C C C C C C C C C C C 0.051062 0.095284 -0.104146 -0.125273 -0.148689 -0.123608 -0.021254 -0.139352 0.117430 0.244375 -0.002898 -0.002041 -0.010114 -0.004054 0.453301 -0.191494 -0.107359 0.012122 0.004144 0.002564 0.00000 -2.80930366e+00 -3.82510759e-02 -3.95385404e-01 1.96657951e+02 -5.31999914e+00 1.49548410e+02 -1.82505248e+01 -4.58847120e+00 1.12622986e+02 -12.0460 -8.7245 -5.6242 -0.0028 -0.0026 -0.0022 26.4601 37.0973 48.3316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2042 37.0266 48.3186 58.0838 71.4620 80.3367 128.9193 159.5000 174.1777 194.4157 204.4516 218.0153 226.5331 249.5664 268.9266 275.2110 284.0656 298.5123 307.7167 363.5231 369.1255 376.6595 384.9054 389.5334 403.5259 416.3213 438.1875 472.4172 508.7554 529.1901 549.7944 569.6640 602.9731 615.0595 641.3787 706.7431 729.6591 762.9407 774.0413 832.4062 834.5245 858.4821 882.4743 914.7105 933.5695 938.4907 958.3961 982.1676 988.2293 990.1815 1002.5226 1009.3052 1026.1564 1036.3521 1042.9765 1075.2427 1087.6397 1106.6483 1111.7643 1146.4801 1175.5771 1187.8837 1195.0514 1230.0011 1281.7608 1292.9224 1310.2155 1341.8130 1373.0618 1388.1044 1406.6288 1444.4107 1482.9027 1483.5885 1486.1588 1511.5497 1594.4440 1613.5744 2998.8402 3016.8968 3024.7689 3035.1922 3108.3284 3123.4136 3130.0752 3134.2341 3141.3315 3152.7552 3168.3177 3589.8834 6.9476 4.5645 10.4610 10.0853 5.6734 8.8673 12.5410 8.9339 5.5382 5.7031 1.9182 13.3031 1.9562 12.6336 6.3764 5.5598 5.3840 12.4145 5.5692 7.7868 11.3885 10.2334 2.0634 2.7917 2.7677 4.4855 3.5732 5.5726 6.2718 5.9216 7.7844 4.6056 8.4044 6.4232 5.9940 1.7563 4.1002 1.4972 1.8145 3.5305 3.7996 1.2557 2.6063 2.9777 1.8263 5.5405 3.5583 1.3932 11.0042 6.3591 1.3391 3.1180 2.1837 4.1139 5.2162 2.0767 2.3047 3.3454 4.7829 2.3193 1.0608 1.1186 1.9669 1.6070 1.3206 1.6306 1.3107 1.3109 1.2942 5.7438 1.1858 2.1187 1.7152 1.1798 1.0912 1.1839 6.0123 6.0523 1.0828 1.0386 1.0769 1.0776 1.1001 1.0876 1.0867 1.0984 1.0915 1.0962 1.1015 1.0665 0.0028 0.0037 0.0144 0.0200 0.0171 0.0337 0.1228 0.1339 0.0990 0.1270 0.0472 0.3725 0.0591 0.4636 0.2717 0.2481 0.2560 0.6518 0.3107 0.6063 0.9142 0.8554 0.1801 0.2496 0.2655 0.4581 0.4042 0.7328 0.9564 0.9770 1.3864 0.8806 1.8003 1.4316 1.4528 0.5169 1.2862 0.5135 0.6405 1.4413 1.5591 0.5453 1.1958 1.4679 0.9378 2.8751 1.9257 0.7918 6.3317 3.6735 0.7929 1.8714 1.3548 2.6033 3.3431 1.4146 1.6063 2.4139 3.4831 1.7961 0.8638 0.9300 1.6551 1.4324 1.2783 1.6060 1.3257 1.3906 1.4375 6.5207 1.3824 2.6044 2.2222 1.5300 1.4199 1.5937 9.0055 9.2842 5.7374 5.5696 5.8052 5.8489 6.2623 6.2512 6.2731 6.3572 6.3459 6.4201 6.5148 8.0976 0.5551 0.1943 0.3032 0.7951 1.1110 0.6703 1.2347 0.5345 0.1596 3.0088 0.0711 1.3547 0.2231 0.9178 2.5583 0.5731 5.4593 1.7498 1.3000 6.3138 3.3168 10.9941 44.4623 33.5213 1.3791 39.0185 34.9458 21.5642 4.9433 1.9837 28.2283 31.6726 13.4226 0.3420 11.1917 56.0694 76.0562 117.3225 70.2128 137.9162 148.2648 1.5401 32.1694 22.0091 13.0036 32.1255 64.2333 0.3305 116.7469 9.0087 2.8636 142.6525 13.1723 149.7630 20.3647 45.4825 94.7377 109.8559 23.5436 24.1351 0.2148 1.0307 8.5465 22.6611 13.2497 24.6164 0.7782 3.4259 6.8522 1.3870 10.0817 14.2178 2.1351 13.6115 10.7590 165.6763 0.9587 0.6336 0.2873 18.3279 331.5734 440.5291 16.9899 6.1054 0.0162 9.5240 9.3175 25.9531 18.8391 16.3846 17 17 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.16 0.01 -0.04 -0.12 -0.08 0.00 0.05 -0.08 0.00 0.06 0.04 -0.01 -0.13 0.06 0.07 -0.05 0.04 0.02 -0.02 0.02 0.00 -0.01 0.22 0.04 0.01 0.11 0.00 0.00 0.04 0.01 0.02 0.13 -0.02 -0.03 0.16 0.01 0.06 0.00 -0.01 -0.07 0.02 0.02 0.01 0.01 -0.02 0.11 -0.06 -0.08 -0.08 -0.05 0.04 0.10 -0.19 -0.07 -0.09 -0.17 0.05 0.00 -0.24 0.00 0.04 0.12 -0.02 0.07 0.16 -0.09 -0.06 0.16 0.04 -0.02 0.20 0.00 -0.02 0.15 0.01 0.02 0.12 0.02 0.01 0.23 0.02 0.18 -0.02 -0.13 -0.16 0.01 0.09 0.17 -0.24 -0.12 -0.17 -0.22 0.10 0.00 -0.34 0.00 0.01 0.03 0.11 -0.04 -0.01 -0.03 0.01 -0.01 -0.03 0.07 -0.07 0.03 -0.05 0.03 -0.03 -0.03 -0.02 -0.02 0.02 0.07 0.00 0.00 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