Gaussian 09 GINC-KIMIK2028 CBGUSER 000128871 EM64L-G09RevD.01 6-Jul-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 252.13879999999983 0 1 AuxInfo=1/0/N:19,17,14,18,9,16,11,8,15,10,12,13,7,6,5,4,1,2,3/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,17.1,19.1/rA:33O1OO1OO1NNCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s9;s10;s7s11;s2s3s8;s11;s4s12;s5s6;s14;s15s17;s16;s8;s9;s9;s6;s14;s17;s18;s7;s7;s19;s19;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30114.inp" -scrdir="/scratch/" chk=000128871.chk nprocshared=4 mem=7GB #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 000128871 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R33 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 14 14 15 16 17 17 18 19 19 19 10 13 32 13 15 33 16 8 16 23 12 27 28 9 13 20 10 21 22 11 12 14 15 17 24 18 19 18 25 26 29 30 31 1.2289 1.3589 0.981 1.2242 1.3632 0.9693 1.2283 1.4424 1.3858 1.0164 1.4145 1.0091 1.0111 1.5296 1.5164 1.0966 1.5238 1.0963 1.0972 1.4931 1.3768 1.3783 1.395 1.3948 1.085 1.395 1.5052 1.3948 1.0861 1.0865 1.0935 1.0934 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 8 8 16 12 12 27 6 6 6 9 9 13 8 8 8 10 10 21 1 1 9 10 10 12 7 7 11 2 2 3 11 11 17 4 4 12 5 5 6 14 14 18 15 15 17 16 16 16 29 29 30 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 32 33 16 23 23 27 28 28 9 13 20 13 20 20 10 21 22 21 22 22 9 11 11 12 14 14 11 15 15 3 8 8 17 24 24 12 18 18 6 19 19 18 25 25 17 26 26 29 30 31 30 31 31 111.8589 110.0327 123.253 117.8848 118.6972 121.545 119.857 117.7184 112.0915 107.141 107.8228 110.1793 110.8058 108.6588 113.0356 110.0041 108.3912 108.0865 109.2465 107.9572 122.1897 119.126 118.6842 120.1707 117.2793 122.5501 121.5444 119.7121 118.7435 122.8705 111.9714 125.1164 118.712 123.0242 118.2497 120.9934 119.018 119.9885 125.8091 121.8446 112.3376 119.9976 120.026 119.9757 120.0083 120.3776 119.6141 109.6554 109.4087 110.4005 109.299 108.592 109.4653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 33 33 16 16 16 23 23 23 8 8 23 23 27 27 28 28 6 6 6 13 13 13 20 20 20 6 6 9 9 20 20 8 8 21 21 22 22 1 1 9 9 10 10 14 14 10 10 12 12 7 7 11 11 11 11 24 24 4 4 12 12 5 5 5 6 6 6 14 14 25 25 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 13 13 15 15 8 8 8 8 8 8 16 16 16 16 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 3 8 12 18 9 13 20 9 13 20 5 19 5 19 11 15 11 15 10 21 22 10 21 22 10 21 22 2 3 2 3 2 3 1 11 1 11 1 11 12 14 12 14 7 15 7 15 17 24 17 24 4 18 4 18 18 25 18 25 17 26 17 26 29 30 31 29 30 31 15 26 15 26 0.8222 178.5823 -13.514 166.5049 152.6935 -86.3237 30.4739 -32.0416 88.9413 -154.2611 0.0053 178.9413 -175.2232 3.7127 170.5369 -9.472 1.519 -178.4899 -58.9365 -179.8544 62.3186 -178.1489 60.9332 -56.8937 61.5674 -59.3505 -177.1774 146.3883 -35.9116 -91.4265 86.2736 30.1428 -152.1571 -30.4229 149.5685 91.5771 -88.4315 -151.1931 28.7982 30.0001 -150.0104 -149.9915 29.998 -0.0094 179.9993 -179.9984 0.0104 -179.9973 1.3916 -0.0081 -178.6191 0.0126 179.9935 -179.996 -0.0151 0.0105 -179.6827 178.6885 -1.0048 179.9991 -0.0834 0.0179 179.9354 -15.4086 104.4547 -135.0153 165.6071 -74.5295 46.0004 -0.0155 -179.9337 179.6779 -0.2403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8892 LenP2D= 28762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.53D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00195 0.00203 0.00297 0.00448 0.00955 0.01116 0.01491 0.01671 0.01895 0.01996 0.02024 0.02131 0.02148 0.02157 0.02165 0.02198 0.02233 0.02276 0.02358 0.03366 0.03685 0.04090 0.04274 0.04472 0.05306 0.05491 0.05948 0.06557 0.07012 0.08079 0.09190 0.12684 0.14778 0.15121 0.15802 0.15937 0.15991 0.16016 0.16051 0.16074 0.16166 0.16371 0.16752 0.17606 0.18329 0.21568 0.21785 0.22444 0.22726 0.23366 0.24389 0.24628 0.24713 0.25022 0.25434 0.25823 0.26233 0.27026 0.29291 0.29953 0.31090 0.32182 0.33358 0.33969 0.34065 0.34187 0.34401 0.34589 0.34675 0.35221 0.35321 0.35373 0.38688 0.39592 0.42846 0.43995 0.44929 0.45976 0.46043 0.46346 0.47339 0.47963 0.48221 0.49306 0.51155 0.51399 0.51851 0.53264 0.77789 0.85794 0.88596 0.92596 RFO step: Lambda=-1.50482472D-07. 1 2 3 0.00158883 0.00000357 0.00000000 0.00000349 0.00000135 0.00000135 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 R33 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 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 2.42228 2.65055 1.88057 2.35726 2.68792 1.87612 2.39129 2.75741 2.63297 1.92953 2.60488 1.92553 1.94730 2.92533 2.90047 2.09310 2.90738 2.09239 2.09039 2.78595 2.73313 2.70420 2.71558 2.64688 2.06734 2.63736 2.88136 2.68883 2.06714 2.06826 2.08482 2.08563 2.08595 1.91061 1.92587 2.11715 2.06872 2.07902 2.08332 2.03446 2.13631 1.95816 1.93146 1.85366 1.92979 1.90194 1.88567 1.95324 1.90173 1.92008 1.88866 1.93277 1.86469 2.06951 2.12802 2.08532 2.09219 2.12248 2.06837 2.14092 2.07649 2.06573 2.13733 1.92907 2.21678 2.12611 2.08373 2.07333 2.07408 2.08428 2.12352 2.13019 2.14091 2.01207 2.08781 2.10387 2.09138 2.09365 2.06886 2.12056 1.90078 1.90287 1.98275 1.87388 1.90019 1.90036 0.03807 -3.10604 -1.02720 2.16838 2.44229 -1.67643 0.36597 -0.90548 1.25899 -2.98179 -0.05149 3.09570 -2.98573 0.16147 2.87158 -0.27994 -0.01950 3.11216 -1.29416 2.90108 0.86226 2.82362 0.73568 -1.30314 0.75353 -1.33441 2.90996 3.02949 -0.11476 -1.07305 2.06588 1.00691 -2.13735 -0.26635 2.90237 1.82925 -1.28522 -2.41562 0.75310 0.06087 -3.09991 -3.10879 0.01361 0.00205 -3.12967 -3.12094 0.03052 -3.11387 0.03232 0.00878 -3.12821 0.01183 3.09817 -3.13926 -0.05292 -0.02756 3.13101 3.10946 -0.01516 3.12102 -0.03694 0.03500 -3.12297 -0.96739 1.07222 -3.08831 2.16856 -2.07502 0.04764 0.00573 -3.11899 3.13048 0.00575 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00003 -0.00006 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00010 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00014 0.00002 -0.00006 -0.00016 0.00002 -0.00004 -0.00003 0.00004 -0.00006 0.00010 0.00001 0.00002 0.00004 0.00005 0.00003 -0.00013 0.00002 -0.00002 0.00007 -0.00004 0.00002 -0.00003 0.00004 -0.00001 0.00004 0.00015 -0.00005 0.00001 0.00000 0.00000 -0.00006 -0.00003 0.00002 -0.00005 -0.00007 0.00009 0.00020 0.00007 -0.00016 -0.00007 0.00000 0.00006 0.00010 -0.00001 0.00003 -0.00019 0.00009 -0.00023 0.00002 -0.00006 0.00025 -0.00008 -0.00013 0.00001 0.00011 0.00002 0.00003 -0.00004 -0.00004 -0.00003 0.00006 -0.00008 -0.00006 0.00014 -0.00001 0.00008 -0.00006 0.00015 -0.00011 -0.00003 -0.00019 -0.00014 0.00034 0.00003 -0.00005 0.00001 -0.00002 0.00000 0.00001 -0.00004 -0.00018 0.00052 -0.00026 -0.00007 -0.00001 0.00016 0.00028 0.00339 0.00323 0.00108 0.00111 0.00098 0.00250 0.00254 0.00240 0.00076 0.00011 -0.00066 -0.00131 -0.00081 -0.00102 -0.00014 -0.00034 0.00057 0.00075 0.00097 0.00050 0.00068 0.00090 0.00072 0.00089 0.00111 0.00003 0.00016 0.00007 0.00020 -0.00001 0.00012 -0.00112 -0.00082 -0.00139 -0.00110 -0.00139 -0.00109 0.00004 0.00024 -0.00027 -0.00006 0.00002 0.00023 -0.00018 0.00002 -0.00015 -0.00014 0.00006 0.00006 -0.00002 0.00014 -0.00022 -0.00006 -0.00010 -0.00007 -0.00011 -0.00007 0.00018 0.00005 0.00002 -0.00012 -0.00367 -0.00410 -0.00389 -0.00302 -0.00345 -0.00324 0.00006 0.00020 0.00003 0.00016 -0.00002 0.00004 -0.00002 -0.00004 -0.00016 0.00002 0.00001 -0.00002 -0.00007 0.00003 0.00018 0.00000 0.00002 -0.00009 0.00009 -0.00003 -0.00006 0.00000 0.00001 -0.00001 -0.00010 0.00001 0.00005 -0.00003 0.00001 0.00000 -0.00023 0.00001 0.00000 -0.00001 0.00003 0.00008 -0.00005 -0.00010 -0.00002 -0.00002 0.00008 -0.00002 0.00007 -0.00012 -0.00035 -0.00003 0.00001 0.00012 0.00005 -0.00004 -0.00012 -0.00006 -0.00004 0.00006 -0.00005 0.00012 -0.00003 0.00007 -0.00002 -0.00005 0.00002 -0.00006 0.00004 0.00000 -0.00001 0.00001 0.00007 -0.00009 0.00002 -0.00006 0.00000 0.00006 0.00018 -0.00015 -0.00002 0.00016 -0.00013 -0.00002 0.00005 -0.00001 -0.00004 -0.00003 0.00002 0.00000 0.00005 -0.00025 0.00010 -0.00008 0.00015 0.00001 0.00005 0.00012 0.00399 0.00369 0.00127 0.00132 0.00126 0.00154 0.00160 0.00153 -0.00043 -0.00041 -0.00072 -0.00069 -0.00175 -0.00174 -0.00002 -0.00001 -0.00023 -0.00010 -0.00007 -0.00026 -0.00013 -0.00010 -0.00012 0.00000 0.00004 0.00058 0.00066 0.00059 0.00066 0.00049 0.00057 -0.00032 -0.00042 -0.00044 -0.00054 -0.00044 -0.00054 0.00039 0.00009 0.00049 0.00020 -0.00009 -0.00009 0.00020 0.00020 0.00017 0.00021 -0.00012 -0.00008 -0.00044 -0.00014 -0.00043 -0.00013 -0.00003 0.00009 -0.00007 0.00005 0.00030 0.00018 -0.00002 -0.00013 0.00110 0.00090 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0.00060 0.00090 0.00115 0.00062 0.00082 0.00066 0.00086 0.00049 0.00069 -0.00144 -0.00124 -0.00184 -0.00164 -0.00183 -0.00164 0.00043 0.00034 0.00022 0.00013 -0.00007 0.00013 0.00002 0.00022 0.00002 0.00007 -0.00006 -0.00002 -0.00046 0.00000 -0.00065 -0.00019 -0.00013 0.00002 -0.00017 -0.00002 0.00048 0.00023 0.00000 -0.00025 -0.00257 -0.00320 -0.00309 -0.00194 -0.00258 -0.00246 0.00016 0.00041 0.00001 0.00026 2.42235 2.65073 1.88056 2.35717 2.68761 1.87616 2.39126 2.75737 2.63294 1.92950 2.60516 1.92555 1.94734 2.92528 2.90061 2.09311 2.90719 2.09242 2.09039 2.78601 2.73299 2.70424 2.71560 2.64688 2.06734 2.63740 2.88128 2.68879 2.06715 2.06825 2.08485 2.08565 2.08587 1.91053 1.92580 2.11708 2.06890 2.07921 2.08346 2.03418 2.13589 1.95813 1.93153 1.85389 1.92983 1.90193 1.88537 1.95327 1.90145 1.92016 1.88854 1.93313 1.86458 2.06944 2.12802 2.08539 2.09222 2.12244 2.06837 2.14089 2.07645 2.06580 2.13733 1.92892 2.21694 2.12604 2.08381 2.07332 2.07441 2.08402 2.12347 2.13016 2.14064 2.01238 2.08790 2.10381 2.09135 2.09360 2.06889 2.12058 1.90079 1.90244 1.98337 1.87354 1.90027 1.90037 0.03828 -3.10565 -1.01982 2.17530 2.44464 -1.67399 0.36821 -0.90143 1.26312 -2.97786 -0.05117 3.09541 -2.98711 0.15947 2.86903 -0.28270 -0.01965 3.11181 -1.29382 2.90173 0.86316 2.82386 0.73623 -1.30234 0.75413 -1.33351 2.91111 3.03011 -0.11395 -1.07239 2.06674 1.00740 -2.13666 -0.26779 2.90112 1.82741 -1.28686 -2.41745 0.75146 0.06130 -3.09958 -3.10857 0.01374 0.00198 -3.12954 -3.12093 0.03074 -3.11385 0.03239 0.00872 -3.12823 0.01137 3.09818 -3.13991 -0.05311 -0.02769 3.13103 3.10929 -0.01518 3.12150 -0.03671 0.03499 -3.12322 -0.96996 1.06901 -3.09140 2.16662 -2.07759 0.04518 0.00590 -3.11857 3.13049 0.00602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000019 0.009685 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.748641e-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 R33 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 14 14 15 16 17 17 18 19 19 19 10 13 32 13 15 33 16 8 16 23 12 27 28 9 13 20 10 21 22 11 12 14 15 17 24 18 19 18 25 26 29 30 31 1.2818 1.4026 0.9952 1.2474 1.4224 0.9928 1.2654 1.4592 1.3933 1.0211 1.3784 1.0189 1.0305 1.548 1.5349 1.1076 1.5385 1.1072 1.1062 1.4743 1.4463 1.431 1.437 1.4007 1.094 1.3956 1.5248 1.4229 1.0939 1.0945 1.1032 1.1037 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 8 8 16 12 12 27 6 6 6 9 9 13 8 8 8 10 10 21 1 1 9 10 10 12 7 7 11 2 2 3 11 11 17 4 4 12 5 5 6 14 14 18 15 15 17 16 16 16 29 29 30 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 32 33 16 23 23 27 28 28 9 13 20 13 20 20 10 21 22 21 22 22 9 11 11 12 14 14 11 15 15 3 8 8 17 24 24 12 18 18 6 19 19 18 25 25 17 26 26 29 30 31 30 31 31 109.4699 110.3443 121.304 118.529 119.1189 119.3653 116.5662 122.4016 112.1943 110.6645 106.2071 110.5687 108.9732 108.0411 111.9125 108.9612 110.0124 108.212 110.7393 106.8389 118.574 121.9268 119.4802 119.8735 121.6089 118.5087 122.6659 118.9742 118.3576 122.4602 110.5275 127.0122 121.8173 119.3891 118.7931 118.8363 119.4203 121.6685 122.0508 122.6653 115.2831 119.6228 120.5429 119.8271 119.9571 118.5368 121.4992 108.9065 109.0262 113.6032 107.3654 108.8731 108.8829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 32 32 33 33 16 16 16 23 23 23 8 8 23 23 27 27 28 28 6 6 6 13 13 13 20 20 20 6 6 9 9 20 20 8 8 21 21 22 22 1 1 9 9 10 10 14 14 10 10 12 12 7 7 11 11 11 11 24 24 4 4 12 12 5 5 5 6 6 6 14 14 25 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 13 13 15 15 8 8 8 8 8 8 16 16 16 16 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 3 8 12 18 9 13 20 9 13 20 5 19 5 19 11 15 11 15 10 21 22 10 21 22 10 21 22 2 3 2 3 2 3 1 11 1 11 1 11 12 14 12 14 7 15 7 15 17 24 17 24 4 18 4 18 18 25 18 25 17 26 17 26 29 30 31 29 30 31 15 26 15 2.1814 -177.9631 -58.8541 124.239 139.9327 -96.0524 20.9687 -51.88 72.1349 -170.8439 -2.9503 177.3708 -171.0696 9.2515 164.5295 -16.0395 -1.1171 178.3139 -74.1501 166.2197 49.4041 161.7816 42.1514 -74.6641 43.1743 -76.4559 166.7285 173.5773 -6.5754 -61.481 118.3663 57.6918 -122.4609 -15.2609 166.2933 104.8083 -73.6374 -138.4049 43.1493 3.4876 -177.612 -178.1206 0.7798 0.1174 -179.3169 -178.8169 1.7488 -178.4119 1.8519 0.5031 -179.2332 0.678 177.5123 -179.8664 -3.0321 -1.5789 179.3936 178.1588 -0.8687 178.8214 -2.1167 2.0051 -178.933 -55.4274 61.4335 -176.9474 124.2493 -118.8898 2.7293 0.3286 -178.7049 179.3631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.13879999999983 AuxInfo=1/0/N:19,17,14,18,9,16,11,8,15,10,12,13,7,6,5,4,1,2,3/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,17.1,19.1/rA:33O1OO1OO1NNCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s9;s10;s7s11;s2s3s8;s11;s4s12;s5s6;s14;s15s17;s16;s8;s9;s9;s6;s14;s17;s18;s7;s7;s19;s19;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.902263 0.000000 5.222101 2.269592 0.000000 5.126084 9.340389 8.801697 0.000000 4.300007 4.008132 3.992602 8.673762 0.000000 3.158513 3.518964 2.768858 6.951892 2.328308 0.000000 2.649687 7.242976 6.944012 2.798631 6.042791 4.654053 0.000000 2.872265 2.384917 2.435940 7.197890 2.903023 1.442423 4.968488 0.000000 2.413964 3.202216 3.229525 6.153443 4.313267 2.465697 4.290173 1.529565 0.000000 1.228857 4.547479 4.607773 4.888581 4.692004 2.989739 2.868435 2.546698 1.523818 0.000000 2.350628 5.786269 5.570421 3.640881 6.031806 4.123337 2.435953 3.864758 2.595261 1.493075 0.000000 2.846384 6.972097 6.626703 2.400537 6.558729 4.792768 1.414461 4.854876 3.803305 2.488186 1.376790 0.000000 4.350679 1.358882 1.224219 8.449224 3.445908 2.381014 6.398708 1.516369 2.497826 3.872822 5.038664 6.143548 0.000000 3.513553 5.940422 5.696000 4.152892 6.952888 4.896165 3.711330 4.417402 2.934116 2.452614 1.378286 2.416028 5.280124 0.000000 4.218075 8.139959 7.666925 1.363170 7.899236 6.033026 2.429523 6.106213 4.937818 3.761449 2.385095 1.394972 7.292978 2.789859 0.000000 3.876928 4.131800 3.550172 7.775895 1.228280 1.385822 5.284805 2.488630 3.739722 4.072757 5.259104 5.731962 3.200904 6.174903 7.011016 0.000000 4.694074 7.275597 6.878235 3.652834 8.229295 6.115334 4.204277 5.764316 4.303981 3.737870 2.385843 2.789828 6.581895 1.394801 2.416163 7.377421 0.000000 4.975695 8.271505 7.776669 2.376784 8.645669 6.603662 3.706769 6.489394 5.139034 4.247073 2.754309 2.416037 7.481542 2.415871 1.394988 7.741922 1.394840 0.000000 4.759185 5.503491 4.471088 7.774943 2.392711 2.402408 5.462043 3.782509 4.807875 4.936559 5.855079 6.053457 4.433876 6.828435 7.206130 1.505165 7.868274 8.034831 0.000000 2.723287 2.458991 3.245683 7.578616 2.581487 2.061900 5.142971 1.096613 2.175711 2.824088 4.293955 5.209682 2.136807 4.975439 6.539200 2.605523 6.353989 7.026749 4.053978 0.000000 2.927731 2.998190 3.605338 6.704257 4.964678 3.404310 4.991897 2.165339 1.096295 2.135682 3.063917 4.380957 2.748810 3.081786 5.425916 4.590773 4.443343 5.451045 5.784749 2.509647 0.000000 3.239571 3.615136 3.006925 6.054633 4.874051 2.724920 4.559185 2.145324 1.097207 2.151311 2.679893 3.874003 2.691718 2.698556 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5.343612 6.109569 3.773635 5.773058 4.405863 2.478712 3.920018 2.602487 1.474262 0.000000 2.878202 6.603140 7.399528 2.461686 6.438229 5.407586 1.378442 5.069700 3.929028 2.527713 1.446308 0.000000 4.213534 1.402610 1.247410 8.848168 3.601511 2.462854 6.710276 1.534864 2.534104 3.883586 5.127167 6.395675 0.000000 3.706835 5.565511 6.285501 4.234390 6.751436 5.029335 3.755206 4.494979 2.983906 2.536268 1.431003 2.472904 5.415326 0.000000 4.311231 7.757250 8.573371 1.422388 7.846523 6.678578 2.425746 6.354727 5.078076 3.829371 2.476122 1.437021 7.602497 2.812133 0.000000 3.662851 4.525908 3.574108 8.390754 1.265415 1.393309 5.912264 2.486589 3.707334 4.048773 5.350716 6.118921 3.356247 6.182327 7.456354 0.000000 4.884428 6.897201 7.619355 3.738437 8.071664 6.347354 4.238243 5.889932 4.383222 3.825792 2.474486 2.860924 6.788777 1.400666 2.440402 7.472723 0.000000 5.125636 7.892839 8.672869 2.433354 8.555090 7.073165 3.711941 6.698064 5.265702 4.332881 2.858692 2.473592 7.775173 2.440618 1.395630 8.037190 1.422868 0.000000 4.792889 5.893115 4.532445 8.991089 2.451305 2.465937 6.668930 3.839817 4.883118 5.134267 6.249139 6.900596 4.608462 7.018254 8.140981 1.524751 8.198119 8.705908 0.000000 2.400092 2.640345 3.184031 7.509683 2.361724 2.063533 5.033058 1.107623 2.176722 2.667515 4.133730 5.081690 2.153055 4.963337 6.455183 2.528848 6.344804 6.987738 4.032029 0.000000 3.035940 2.476911 3.724929 6.651233 4.867515 3.422952 4.932251 2.176288 1.107247 2.158207 2.967381 4.306643 2.630272 3.111525 5.345893 4.591116 4.450432 5.416231 5.863203 2.612156 0.000000 3.247722 3.500795 3.601151 6.493390 4.758895 2.686536 4.931320 2.189077 1.106189 2.189986 2.798761 4.190024 2.904411 2.748556 5.151879 4.042759 4.063068 5.108780 4.964239 3.086381 1.777434 0.000000 3.838694 4.174769 2.963704 7.887109 3.224682 1.021062 5.869919 2.143564 2.771389 3.528533 4.546572 5.604806 2.875623 4.941687 6.748913 2.090089 6.179786 6.990080 2.593746 2.984858 3.731038 2.531708 0.000000 4.033536 4.895196 5.546445 5.328035 6.630665 4.724666 4.654681 4.099312 2.590540 2.757407 2.186571 3.465903 4.762374 1.093991 3.905747 6.006170 2.152849 3.426539 6.880329 4.738739 2.576513 2.133926 4.555615 0.000000 5.845660 7.315353 7.983037 4.614862 8.865477 6.991652 5.331885 6.520360 5.003148 4.706230 3.465071 3.954785 7.244148 2.171566 3.428357 8.200428 1.093886 2.183908 8.891159 7.082862 4.967589 4.524845 6.718794 2.483577 0.000000 6.194045 8.924940 9.707315 2.632156 9.630788 8.133347 4.570540 7.781319 6.336204 5.427046 3.952893 3.452020 8.830956 3.441744 2.145949 9.095053 2.202220 1.094478 9.707230 8.081705 6.449895 6.127148 8.006233 4.341697 2.538855 0.000000 3.565777 7.963740 8.690647 2.436574 6.760713 6.345202 1.018948 6.226977 5.458193 3.925340 3.379938 2.077471 7.689056 4.540703 2.617216 6.645676 4.794650 3.999758 7.267958 5.961691 5.947605 5.873623 6.683847 5.509357 5.868454 4.679355 0.000000 1.830418 6.317554 7.062486 3.821132 5.090219 4.794823 1.030466 4.572248 4.011981 2.517475 2.636664 2.057303 6.034030 4.051753 3.342846 5.076096 4.812890 4.525219 5.918126 4.199623 4.541934 4.630876 5.294853 4.781024 5.893959 5.462985 1.795938 0.000000 4.844768 6.669862 5.530537 8.764115 2.746385 3.208368 6.423640 4.502527 5.428702 5.377621 6.413720 6.841354 5.465009 7.326524 8.067700 2.152239 8.436504 8.770320 1.103241 4.512866 6.441027 5.587823 3.426348 7.346580 9.210529 9.743474 6.895152 5.673269 0.000000 5.720954 6.216453 4.626819 10.082384 2.784363 3.177178 7.715170 4.455507 5.669970 6.077270 7.257712 7.960242 4.927206 7.987525 9.218688 2.154100 9.199418 9.762965 1.103667 4.618516 6.572357 5.756388 3.300152 7.765978 9.855060 10.771736 8.321906 6.924110 1.778215 0.000000 5.055714 6.129127 4.609262 8.832537 3.366132 2.574369 6.750455 4.033298 4.840832 5.156523 6.101041 6.806222 4.778471 6.697364 7.933978 2.211588 7.797951 8.363423 1.103835 4.479862 5.868238 4.676427 2.259226 6.520462 8.407628 9.321567 7.343434 6.128294 1.795395 1.795850 0.000000 5.544284 0.995153 2.406820 9.943075 5.171364 4.421718 7.945400 3.287302 3.844611 5.168394 6.267822 7.557173 1.971833 6.373967 8.672415 5.202154 7.667227 8.731156 6.493762 3.547981 3.339520 4.267033 4.819332 5.613510 7.991644 9.739414 8.954426 7.312347 7.341951 6.684317 6.715900 0.000000 5.196760 9.042790 10.050295 0.992799 8.742942 8.023973 2.715013 7.674590 6.562140 5.138713 4.060652 2.700692 8.992234 4.682319 1.997683 8.573777 4.327268 3.104094 9.275890 7.522274 6.775734 6.853894 8.258063 5.757297 5.234379 3.340477 2.288660 3.696017 9.017663 10.347762 9.229106 9.987160 0.000000 0.6420230 0.1816511 0.1580501 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8775 LenP2D= 28210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.91D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -949.678432192228 -949.815861308012 -0.137429115784 -949.948151786906 -0.132290478894 -949.185921038695 0.762230748211 -950.072831320612 -0.886910281917 -950.124500932822 -0.051669612210 -950.136978331150 -0.012477398328 -950.137385997982 -0.000407666832 -950.137405200043 -0.000019202061 -950.137417728971 -0.000012528928 -950.137317826253 0.000099902718 -950.137317943663 -0.000000117409 -950.137318168078 -0.000000224415 -950.137318302007 -0.000000133929 -950.137318328825 -0.000000026818 -950.137318330971 -0.000000002146 -950.137318331064 -0.000000000093 -950.137318331086 -0.000000000022 -950.137318331088 -0.000000000003 -950.137318331 19 9.471341141243e+02 -5.080284064253e+03 1.754522366485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15972665e+00 2.77027712e-01 -7.75789205e-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 33 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026280274 -0.041100661 0.036665180 -0.002162553 0.006667036 0.027230692 -0.008825400 0.003720297 -0.040129847 0.025834411 -0.011848899 -0.011606843 -0.030779686 0.007988262 0.041285427 0.009400550 -0.006910088 0.000706479 0.010127291 0.010785139 -0.009283714 -0.007615211 -0.004609106 0.009713562 0.000713595 0.001292224 -0.005442256 0.022682099 0.027041367 -0.026328849 -0.054516155 0.012831870 0.010933741 -0.004764312 -0.051399590 0.013569734 0.011393355 -0.000741748 0.016593846 0.017041899 0.026125414 -0.013196662 0.005865555 0.022333373 -0.005083294 0.025719421 -0.004206257 -0.032555391 -0.001140364 0.015617992 -0.001819073 0.009759299 -0.001789115 -0.004262379 0.002603832 -0.007155206 -0.002832713 -0.000545532 -0.000617958 0.004808544 -0.002335102 0.006532100 0.003035174 0.002508686 0.004501656 -0.004096645 0.000634344 -0.000529875 -0.004281922 -0.006225116 0.002037616 0.001232790 0.002762269 0.004796269 -0.001488812 0.005498198 -0.003095612 -0.001197782 0.000561952 -0.006306716 -0.004119956 -0.003638010 0.002283638 0.009675286 -0.002977201 -0.002523712 0.000737243 -0.002264598 -0.000244089 -0.007857560 0.006534697 -0.002793934 -0.004546399 -0.008019822 0.007186444 -0.005157406 0.002447885 -0.015868132 0.009099806 0.054516155 0.015542845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -950.173547560538 -950.173610356566 -0.000062796028 -950.173609689274 0.000000667293 -950.173571164711 0.000038524563 -950.173571134787 0.000000029924 -950.173571539206 -0.000000404419 -950.173571700785 -0.000000161579 -950.173571725296 -0.000000024511 -950.173571725756 -0.000000000461 -950.173571725948 -0.000000000191 -950.173571725959 -0.000000000011 -950.173571725948 0.000000000011 -950.173571726 12 9.458112522117e+02 -5.021290128013e+03 1.726249085627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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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|33 H 1S|2S 1.13251 0.85920 0.96730 0.89153 1.31321 1.05278 1.00824 0.45142 0.27313 0.33541 1.13236 0.85938 0.95333 0.88963 1.19197 1.09129 1.16267 0.42373 0.31637 0.39891 1.13255 0.85914 0.97889 0.84976 1.06466 1.20389 1.10440 0.27624 0.41437 0.33534 1.13231 0.85947 0.94539 0.90952 1.19221 1.20601 1.05237 0.42955 0.44727 0.28746 1.13252 0.85920 0.97335 0.86050 1.07038 1.23883 1.06876 0.38397 0.43221 0.24564 1.15917 0.83113 0.82637 0.70239 1.14742 0.99774 0.96555 0.41961 0.18228 0.15244 1.15909 0.83128 0.81896 0.77119 1.03986 0.97874 1.12323 0.28009 0.21369 0.45827 1.17427 0.81407 0.72767 0.61258 0.86389 0.85057 0.91099 0.02796 0.00634 0.12277 1.17424 0.81406 0.72124 0.69652 0.84338 0.91407 0.93059 0.08227 0.17988 0.21523 1.17462 0.81374 0.78749 0.34536 0.92738 0.80903 0.72452 -0.00277 0.07926 0.13712 1.17426 0.81389 0.74206 0.47420 0.88369 0.89372 0.85788 -0.10004 -0.10881 0.15746 1.17440 0.81388 0.76302 0.36394 0.93178 0.84223 0.79028 -0.01153 0.03017 0.14555 1.17471 0.81379 0.80980 0.25482 0.84123 0.81156 0.76051 0.13944 0.14283 0.10852 1.17437 0.81400 0.75112 0.57401 0.93679 0.88368 0.79204 0.07806 0.14068 0.19762 1.17437 0.81401 0.76183 0.34024 0.82361 0.84522 0.88121 0.03149 0.03047 0.19601 1.17460 0.81420 0.79805 0.21640 0.74684 0.83056 0.88726 0.13185 0.08337 0.03418 1.17435 0.81415 0.74761 0.53056 0.90428 0.89563 0.82350 -0.01125 0.15821 0.22886 1.17440 0.81405 0.75560 0.54933 0.94785 0.86647 0.79785 0.14656 0.08345 0.18482 1.17419 0.81433 0.72665 0.71394 0.93707 0.91810 0.88268 0.23520 0.21235 0.16444 0.49304 0.18837 0.50293 0.21535 0.51054 0.26330 0.49544 0.20802 0.51911 0.24464 0.51516 0.25226 0.51076 0.23522 0.49169 0.20054 0.46291 0.15138 0.50378 0.24118 0.50367 0.24142 0.51089 0.27952 0.47180 0.14278 0.48006 0.16419 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 33 O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.284731 -0.419640 -0.219240 -0.461554 -0.265377 -0.384110 -0.674400 -0.111110 -0.571486 0.204234 0.211693 0.156270 0.142800 -0.342379 0.101537 0.282688 -0.265914 -0.320381 -0.778952 0.318591 0.281717 0.226158 0.296547 0.236251 0.232583 0.254022 0.307771 0.385709 0.255035 0.254903 0.209591 0.385428 0.355749 0.00000 1.46403947e+00 9.46454246e-01 -6.07228538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7212 2.4056 -1.5434 4.6922 -120.4957 -100.6677 -106.9858 -8.0851 11.9306 3.5670 -11.1126 8.7154 2.3973 -8.0851 11.9306 3.5670 72.8878 35.7358 -6.6066 4.3895 36.7122 35.6119 8.0185 0.6176 1.6516 -72.3532 -6744.2303 -1425.1279 -591.2191 -23.2971 -5.3086 -191.4242 14.9323 -82.3362 -17.6627 -1231.8208 -1065.5370 -336.1376 46.9693 -29.1324 -40.2929 0 -950.1735717 4.65E-9 3.036E-5 -8.2619687,6.4796557,1.782313,-6.0110526,8.8700857,2.6519813 C01 [X(C12H14N2O5)] 1.4640395 0.9464542 -0.6072285 @ 0.000001000 0.000022652 0.000001168 0.000006136 0.000011957 0.000012778 -0.000005767 -0.000010558 0.000007375 0.000017634 0.000072122 -0.000026905 -0.000029568 -0.000019893 -0.000023046 0.000025700 0.000037795 0.000024175 0.000021087 0.000007848 0.000052287 0.000001099 -0.000025886 -0.000007535 0.000051546 -0.000030256 0.000003318 -0.000052789 -0.000007993 -0.000001124 0.000048539 -0.000046567 0.000026387 -0.000103999 0.000079345 -0.000028104 -0.000016568 0.000009522 -0.000029528 0.000021812 0.000032303 -0.000019773 0.000062239 -0.000021073 0.000004328 0.000034696 -0.000049156 -0.000008944 -0.000029637 -0.000001140 -0.000000712 0.000018302 -0.000023569 -0.000007078 0.000118611 0.000078434 -0.000020002 -0.000009398 -0.000004429 0.000005353 -0.000009684 -0.000001103 0.000002087 -0.000010253 0.000007497 -0.000000982 -0.000004674 -0.000003541 0.000001797 -0.000006642 0.000001338 -0.000001619 -0.000001939 0.000005695 -0.000004737 -0.000003142 0.000011266 -0.000002257 0.000000102 -0.000012680 -0.000011999 0.000008946 -0.000003787 -0.000009539 -0.000040480 -0.000010853 0.000014448 -0.000025906 -0.000029372 0.000033230 -0.000046230 -0.000050695 0.000003525 -0.000009547 -0.000002149 -0.000003035 -0.000031224 -0.000023073 0.000014665 252.13879999999983 AuxInfo=1/0/N:19,17,14,18,9,16,11,8,15,10,12,13,7,6,5,4,1,2,3/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,17.1,19.1/rA:33O1OO1OO1NNCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s9;s10;s7s11;s2s3s8;s11;s4s12;s5s6;s14;s15s17;s16;s8;s9;s9;s6;s14;s17;s18;s7;s7;s19;s19;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000128871 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.13879999999983 0 1 AuxInfo=1/0/N:19,17,14,18,9,16,11,8,15,10,12,13,7,6,5,4,1,2,3/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,17.1,19.1/rA:33O1OO1OO1NNCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s9;s10;s7s11;s2s3s8;s11;s4s12;s5s6;s14;s15s17;s16;s8;s9;s9;s6;s14;s17;s18;s7;s7;s19;s19;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31205.inp" -scrdir="/scratch/" chk=000128871-Freq.chk nprocshared=4 mem=7GB #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 000128871 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000142 0.000036 0.061257 0.013078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.600739e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1399.0561637317 218 512 218 70 70 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 33 33 33 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 0 252.13879999999983 AuxInfo=1/0/N:19,17,14,18,9,16,11,8,15,10,12,13,7,6,5,4,1,2,3/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,17.1,19.1/rA:33O1OO1OO1NNCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s9;s10;s7s11;s2s3s8;s11;s4s12;s5s6;s14;s15s17;s16;s8;s9;s9;s6;s14;s17;s18;s7;s7;s19;s19;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.551343 0.000000 5.260536 2.324102 0.000000 5.208108 9.005192 9.836576 0.000000 3.696648 4.503529 3.981262 8.702005 0.000000 3.204314 3.689647 2.828113 7.770764 2.326768 0.000000 2.635182 6.956599 7.736391 2.791117 6.040959 5.502466 0.000000 2.767588 2.415145 2.493385 7.527285 2.828971 1.459158 5.273321 0.000000 2.428288 2.935280 3.531488 6.355278 4.156896 2.496402 4.463971 1.548017 0.000000 1.281816 4.197217 4.917472 4.989246 4.370741 3.155352 2.926997 2.557541 1.538520 0.000000 2.411476 5.343613 6.109569 3.773635 5.773058 4.405864 2.478712 3.920018 2.602487 1.474262 0.000000 2.878202 6.603140 7.399528 2.461687 6.438229 5.407586 1.378442 5.069700 3.929028 2.527713 1.446308 0.000000 4.213534 1.402610 1.247410 8.848169 3.601511 2.462854 6.710276 1.534865 2.534104 3.883587 5.127168 6.395675 0.000000 3.706835 5.565512 6.285502 4.234390 6.751437 5.029336 3.755206 4.494979 2.983906 2.536268 1.431003 2.472904 5.415327 0.000000 4.311230 7.757250 8.573371 1.422389 7.846522 6.678578 2.425746 6.354727 5.078075 3.829371 2.476121 1.437021 7.602497 2.812133 0.000000 3.662851 4.525909 3.574108 8.390755 1.265415 1.393309 5.912264 2.486589 3.707335 4.048774 5.350716 6.118921 3.356247 6.182327 7.456353 0.000000 4.884428 6.897200 7.619355 3.738437 8.071664 6.347354 4.238243 5.889932 4.383221 3.825791 2.474485 2.860924 6.788777 1.400665 2.440402 7.472723 0.000000 5.125636 7.892839 8.672870 2.433354 8.555090 7.073166 3.711942 6.698064 5.265701 4.332881 2.858692 2.473593 7.775174 2.440617 1.395631 8.037190 1.422868 0.000000 4.792889 5.893116 4.532445 8.991090 2.451306 2.465937 6.668930 3.839818 4.883119 5.134267 6.249140 6.900596 4.608462 7.018255 8.140981 1.524751 8.198119 8.705908 0.000000 2.400092 2.640345 3.184032 7.509684 2.361723 2.063533 5.033058 1.107623 2.176722 2.667516 4.133731 5.081690 2.153056 4.963338 6.455183 2.528848 6.344804 6.987738 4.032029 0.000000 3.035940 2.476911 3.724930 6.651234 4.867514 3.422952 4.932251 2.176287 1.107247 2.158207 2.967381 4.306643 2.630272 3.111526 5.345893 4.591116 4.450432 5.416231 5.863203 2.612156 0.000000 3.247722 3.500796 3.601152 6.493390 4.758895 2.686537 4.931320 2.189078 1.106190 2.189985 2.798761 4.190024 2.904411 2.748556 5.151878 4.042760 4.063067 5.108779 4.964240 3.086382 1.777434 0.000000 3.838693 4.174769 2.963703 7.887109 3.224681 1.021062 5.869919 2.143564 2.771389 3.528533 4.546572 5.604806 2.875623 4.941688 6.748912 2.090089 6.179786 6.990080 2.593746 2.984858 3.731038 2.531709 0.000000 4.033535 4.895197 5.546445 5.328035 6.630665 4.724666 4.654682 4.099312 2.590540 2.757406 2.186571 3.465903 4.762374 1.093992 3.905747 6.006170 2.152849 3.426539 6.880330 4.738740 2.576513 2.133925 4.555615 0.000000 5.845660 7.315354 7.983037 4.614862 8.865477 6.991652 5.331885 6.520360 5.003147 4.706230 3.465071 3.954785 7.244149 2.171565 3.428357 8.200429 1.093886 2.183908 8.891159 7.082863 4.967589 4.524844 6.718794 2.483578 0.000000 6.194045 8.924941 9.707316 2.632156 9.630788 8.133347 4.570540 7.781319 6.336203 5.427046 3.952892 3.452020 8.830956 3.441744 2.145949 9.095053 2.202220 1.094478 9.707230 8.081705 6.449895 6.127147 8.006233 4.341697 2.538855 0.000000 3.565777 7.963740 8.690647 2.436575 6.760712 6.345202 1.018948 6.226977 5.458192 3.925340 3.379938 2.077471 7.689057 4.540704 2.617216 6.645675 4.794650 3.999759 7.267959 5.961691 5.947604 5.873623 6.683847 5.509357 5.868454 4.679355 0.000000 1.830418 6.317554 7.062486 3.821132 5.090219 4.794823 1.030466 4.572247 4.011981 2.517475 2.636664 2.057302 6.034030 4.051753 3.342846 5.076095 4.812890 4.525219 5.918126 4.199623 4.541934 4.630876 5.294853 4.781023 5.893959 5.462985 1.795938 0.000000 4.844768 6.669862 5.530537 8.764115 2.746385 3.208367 6.423640 4.502527 5.428702 5.377621 6.413721 6.841354 5.465008 7.326524 8.067700 2.152238 8.436504 8.770320 1.103241 4.512865 6.441027 5.587823 3.426347 7.346580 9.210529 9.743474 6.895152 5.673269 0.000000 5.720953 6.216453 4.626818 10.082384 2.784363 3.177177 7.715169 4.455506 5.669970 6.077270 7.257712 7.960241 4.927206 7.987525 9.218687 2.154099 9.199417 9.762965 1.103666 4.618516 6.572356 5.756388 3.300152 7.765978 9.855060 10.771735 8.321905 6.924109 1.778215 0.000000 5.055713 6.129127 4.609261 8.832537 3.366132 2.574368 6.750455 4.033298 4.840832 5.156522 6.101041 6.806222 4.778471 6.697364 7.933977 2.211588 7.797951 8.363423 1.103835 4.479862 5.868237 4.676427 2.259226 6.520462 8.407628 9.321566 7.343434 6.128293 1.795395 1.795850 0.000000 5.544284 0.995153 2.406820 9.943075 5.171364 4.421718 7.945400 3.287302 3.844612 5.168394 6.267822 7.557172 1.971833 6.373967 8.672415 5.202154 7.667226 8.731156 6.493763 3.547981 3.339519 4.267033 4.819332 5.613510 7.991643 9.739413 8.954426 7.312346 7.341951 6.684317 6.715900 0.000000 5.196760 9.042791 10.050295 0.992800 8.742942 8.023974 2.715013 7.674589 6.562139 5.138713 4.060652 2.700692 8.992234 4.682319 1.997683 8.573777 4.327268 3.104094 9.275890 7.522275 6.775735 6.853894 8.258063 5.757297 5.234379 3.340477 2.288661 3.696018 9.017663 10.347761 9.229106 9.987160 0.000000 C12H14N2O5 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 0 252.13879999999983 AuxInfo=1/0/N:19,17,14,18,9,16,11,8,15,10,12,13,7,6,5,4,1,2,3/CRV:2.3,3.3,4.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,17.1,19.1/rA:33O1OO1OO1NNCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s1s9;s10;s7s11;s2s3s8;s11;s4s12;s5s6;s14;s15s17;s16;s8;s9;s9;s6;s14;s17;s18;s7;s7;s19;s19;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6420230 0.1816511 0.1580501 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= 10153 NPrTT= 52444 LenC2= 8775 LenP2D= 28210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.91D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -949.724893568608 -949.820188189120 -0.095294620512 -949.878070330754 -0.057882141634 -947.445862288060 2.432208042694 -949.819643681035 -2.373781392975 -950.053600454172 -0.233956773137 -950.084719803743 -0.031119349571 -950.137438762781 -0.052718959038 -950.172446747678 -0.035007984897 -950.173345203043 -0.000898455365 -950.173493099775 -0.000147896732 -950.173528845564 -0.000035745789 -950.173532304484 -0.000003458920 -950.173586911285 -0.000054606801 -950.173586690563 0.000000220722 -950.173587304042 -0.000000613479 -950.173587445336 -0.000000141295 -950.173587465056 -0.000000019720 -950.173587466127 -0.000000001071 -950.173587466270 -0.000000000143 -950.173587466306 -0.000000000036 -950.173587466333 -0.000000000027 -950.173587466 22 9.458111444392e+02 -5.021289827608e+03 1.726248931971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185749. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.63D+02 1.28D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.61D+02 3.33D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.98D-01 5.11D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 2.23D-04 1.25D-03. 80 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 3.99D-08 1.46D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 3.39D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 9.25D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.620 1.546 164.016 7.993 -23.378 121.877 368.072 -1.524 326.079 26.813 -95.517 253.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2282.200S Thu Jul 6 09:38:10 2017 -18.81966 -18.79959 -18.77713 -18.76356 -18.72589 -14.02799 -14.01998 -10.04503 -9.99903 -9.99886 -9.97486 -9.97308 -9.96374 -9.92975 -9.92864 -9.92337 -9.92321 -9.91533 -9.89918 -1.02598 -0.97549 -0.95717 -0.94766 -0.94065 -0.85671 -0.84983 -0.78130 -0.73586 -0.70623 -0.67594 -0.66774 -0.64004 -0.59252 -0.57162 -0.56392 -0.53798 -0.52354 -0.51578 -0.47555 -0.47525 -0.45546 -0.45004 -0.43247 -0.42771 -0.42175 -0.41601 -0.40654 -0.40203 -0.39693 -0.38828 -0.38184 -0.37018 -0.35494 -0.34868 -0.34758 -0.34374 -0.33790 -0.33320 -0.32306 -0.31424 -0.30805 -0.29185 -0.28512 -0.27725 -0.24325 -0.23365 -0.22050 -0.21818 -0.19724 -0.19212 -0.09976 -0.06045 -0.03670 -0.01919 -0.00993 0.01202 0.02959 0.05051 0.08027 0.09193 0.09588 0.10464 0.10614 0.10817 0.12091 0.12532 0.13247 0.13715 0.15166 0.15258 0.15800 0.16260 0.16832 0.17406 0.17791 0.19232 0.19936 0.20885 0.22906 0.23393 0.23629 0.23757 0.24468 0.25161 0.25519 0.26297 0.27310 0.28006 0.28745 0.29563 0.30642 0.31749 0.32367 0.33690 0.34384 0.34933 0.35289 0.35748 0.36525 0.37232 0.37914 0.38301 0.38550 0.39410 0.40085 0.40567 0.41354 0.42789 0.42927 0.45028 0.46156 0.46852 0.47663 0.48496 0.49105 0.49839 0.51115 0.52147 0.53895 0.54475 0.55441 0.57990 0.58918 0.59742 0.60991 0.61683 0.62836 0.63296 0.65396 0.66979 0.68667 0.69778 0.70425 0.72404 0.73683 0.75105 0.77850 0.78737 0.79459 0.80776 0.82294 0.82508 0.83091 0.83503 0.83870 0.85234 0.89397 0.91262 0.91975 0.93031 0.93975 0.95551 0.96612 0.98838 0.99991 1.01503 1.04664 1.06452 1.08356 1.09028 1.10848 1.12394 1.13315 1.14881 1.16274 1.18702 1.20390 1.20841 1.27282 1.30329 1.38861 1.41191 1.45588 1.50691 1.57467 1.65827 1.69382 1.71461 1.73526 22.27074 22.40452 22.43789 22.52227 22.54336 22.58218 22.61128 22.61357 22.64972 22.66480 22.70701 22.76739 31.48926 31.49440 41.44578 41.50595 41.51666 41.54307 41.56542 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 33 O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.284728 -0.419634 -0.219236 -0.461537 -0.265357 -0.384135 -0.674392 -0.110948 -0.571543 0.204248 0.211707 0.156251 0.142729 -0.342322 0.101483 0.282615 -0.265942 -0.320370 -0.778937 0.318563 0.281711 0.226158 0.296554 0.236246 0.232593 0.254023 0.307771 0.385719 0.255034 0.254902 0.209595 0.385434 0.355746 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 O O O O O N N C C C C C C C C C C C C -0.284728 -0.034200 -0.219236 -0.105791 -0.265357 -0.087582 0.019098 0.207616 -0.063674 0.204248 0.211707 0.156251 0.142729 -0.106076 0.101483 0.282615 -0.033349 -0.066347 -0.059407 0.00000 1.42531902e+00 -9.42167435e-01 6.98970943e-01 2.13620243e+02 1.54602016e+00 1.64015778e+02 7.99333571e+00 -2.33775245e+01 1.21876893e+02 -0.0008 -0.0004 -0.0004 4.0738 5.1648 8.9952 21.2747 24.2474 31.8155 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2374 24.2258 31.7698 41.6590 52.5384 69.8279 80.4022 95.1879 103.0478 146.9814 162.4329 187.0041 206.7577 224.3843 278.2475 285.9156 308.9417 351.9039 358.2438 401.3826 413.7202 452.8277 481.7544 487.1632 519.6910 539.0236 553.2969 564.9239 578.9635 586.4192 604.6003 609.7521 617.5343 639.2667 687.1999 716.7659 734.8145 774.9226 811.6048 830.3785 857.0045 870.4362 900.9445 911.3483 952.0119 957.3244 985.8866 1005.7873 1039.0834 1042.0513 1068.4921 1075.7053 1115.5913 1144.9000 1162.7613 1191.9480 1213.1392 1234.1615 1259.9745 1264.5109 1271.3050 1288.7752 1311.3057 1338.2931 1338.4758 1386.6201 1403.5241 1436.1672 1449.4272 1449.9960 1464.8308 1468.2128 1483.9346 1533.6367 1572.6065 1591.0248 1628.0924 1629.7432 1668.6428 2992.9806 2997.5094 3017.2032 3052.9006 3098.9010 3102.5503 3145.3490 3160.1651 3177.0294 3352.1565 3513.4700 3519.2815 3555.1477 3614.3130 5.1693 3.8822 3.3477 5.6453 2.1098 3.0679 5.5439 2.7755 2.1057 3.1842 5.4160 6.1972 4.0226 2.6948 4.7720 4.5530 3.8702 3.9574 4.0292 4.8337 5.7709 3.6758 5.8113 3.2989 1.5308 3.7575 2.2483 1.7140 1.9505 2.6198 2.0239 3.5306 3.2474 5.0522 3.9157 6.5009 2.2608 1.7217 1.1932 4.6536 4.4776 2.4939 1.9771 2.3951 4.0389 1.3695 1.6493 2.5800 2.3789 1.7603 1.9952 2.1034 1.7087 2.3894 1.3562 1.4370 1.6440 1.4079 2.3791 1.8618 1.8419 1.7569 2.1437 2.2077 1.6264 1.2260 4.5128 1.2411 2.5648 1.1071 1.3900 1.6115 1.7866 4.0986 5.3064 1.8123 6.2616 6.4781 9.0301 1.0603 1.0361 1.0811 1.0995 1.1000 1.0987 1.0857 1.0919 1.0993 1.0574 1.0660 1.0643 1.0777 1.0928 0.0014 0.0013 0.0020 0.0058 0.0034 0.0088 0.0211 0.0148 0.0132 0.0405 0.0842 0.1277 0.1013 0.0799 0.2177 0.2193 0.2176 0.2887 0.3047 0.4588 0.5820 0.4441 0.7946 0.4613 0.2436 0.6432 0.4055 0.3223 0.3852 0.5308 0.4359 0.7734 0.7296 1.2165 1.0895 1.9678 0.7192 0.6092 0.4631 1.8906 1.9376 1.1133 0.9455 1.1720 2.1567 0.7395 0.9445 1.5378 1.5133 1.1262 1.3421 1.4340 1.2530 1.8454 1.0803 1.2029 1.4255 1.2635 2.2253 1.7540 1.7539 1.7193 2.1718 2.3297 1.7167 1.3889 5.2376 1.5082 3.1746 1.3714 1.7573 2.0467 2.3179 5.6797 7.7320 2.7029 9.7789 10.1376 14.8140 5.5959 5.4847 5.7988 6.0374 6.2236 6.2309 6.3286 6.4248 6.5373 7.0006 7.7529 7.7662 8.0256 8.4109 0.3654 0.5910 2.5960 1.1120 11.1596 3.3512 1.3342 41.7693 78.1944 51.1368 1.6347 2.8326 1.9052 13.5613 14.2290 8.6550 6.9017 6.9078 1.1628 6.1185 6.0294 15.1323 5.7770 38.6188 51.2793 13.4859 37.0863 40.0810 182.1906 14.3630 72.1155 26.6067 19.4904 29.4862 22.4189 10.1529 26.1898 82.6783 95.3497 7.9556 20.9083 7.0911 24.0754 24.5592 12.1872 0.8685 24.5027 31.2218 211.3349 37.6540 21.9678 21.8163 182.0580 2.1987 23.9818 2.3157 6.1868 17.9348 193.2236 19.3870 75.9914 120.8115 1.5417 55.5028 63.3081 67.1774 48.3338 64.3122 59.4302 30.4711 55.2912 6.6224 129.7597 308.2304 2.7921 105.5803 19.5650 266.0338 238.8657 14.2505 10.7168 25.5467 6.9777 18.4163 10.0065 1.4684 12.3860 12.4225 107.9181 15.2145 26.0813 13.6061 72.9440 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.12 -0.15 -0.11 -0.01 -0.04 -0.01 -0.02 0.03 -0.08 0.11 0.08 0.19 0.09 0.06 0.05 -0.06 0.00 -0.06 -0.02 -0.07 -0.02 -0.05 -0.03 -0.02 -0.08 -0.10 -0.02 -0.08 -0.10 -0.03 -0.02 -0.04 -0.05 0.01 -0.02 -0.04 -0.02 -0.01 -0.02 0.01 0.01 -0.06 0.07 0.06 0.15 0.01 0.05 -0.03 0.08 0.08 -0.05 0.11 0.11 0.24 0.00 0.08 -0.04 -0.03 -0.02 -0.05 -0.06 -0.13 0.00 -0.12 -0.11 0.00 -0.12 -0.01 0.00 -0.01 0.00 -0.02 0.10 0.12 -0.06 0.16 0.16 -0.10 0.01 -0.05 -0.06 -0.07 -0.12 0.49 -0.08 0.21 0.26 0.24 -0.02 0.06 -0.16 0.10 -0.12 0.01 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