Gaussian 09 GINC-KIMIK2022 CBGUSER 000170502 EM64L-G09RevD.01 6-Sep-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 208.12929999999994 0 1 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,6,8,13,5,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:26O1OO1NNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s5;s4;s1s4;s6s8;s5;s7;s7;s2s3s6;s11;s12;s14s15;s9;s10;s10;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7648.inp" -scrdir="/scratch/" chk=000170502.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 000170502 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 14 14 15 15 16 8 13 26 13 5 7 8 6 10 9 13 11 12 9 17 18 19 20 14 21 15 22 16 23 16 24 25 1.2205 1.3525 0.981 1.223 1.4071 1.4171 1.4016 1.3835 1.4594 1.3346 1.4558 1.4 1.3999 1.4872 1.0759 1.0963 1.0938 1.0946 1.3949 1.0854 1.3949 1.0863 1.3947 1.0861 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 7 4 4 6 5 5 9 4 4 11 1 1 4 6 6 8 5 5 5 18 18 19 7 7 14 7 7 15 2 2 3 11 11 16 12 12 16 14 14 15 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 7 8 8 6 10 10 9 13 13 11 12 12 4 9 9 8 17 17 18 19 20 19 20 20 14 21 21 15 22 22 3 6 6 16 23 23 16 24 24 15 25 25 112.025 123.3551 108.1319 126.7788 106.136 118.35 121.0729 114.0469 123.7451 122.1222 120.379 120.35 119.271 130.6083 122.1518 107.0948 104.3465 131.2709 124.3825 110.7581 113.097 110.1293 106.7628 108.5561 107.3527 120.3672 121.8412 117.7705 120.3643 121.8761 117.7359 125.145 109.9732 124.8818 119.9996 120.0301 119.9692 119.9981 120.0315 119.9693 119.9998 120.004 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 7 7 8 8 5 5 8 8 5 5 7 7 4 4 10 10 4 4 4 6 6 6 5 5 13 13 5 5 9 9 4 4 12 12 4 4 11 11 1 1 4 4 7 7 21 21 7 7 22 22 11 11 23 23 12 12 24 24 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 6 6 10 6 10 11 12 11 12 1 9 1 9 9 13 9 13 18 19 20 18 19 20 8 17 8 17 2 3 2 3 14 21 14 21 15 22 15 22 6 17 6 17 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25 0.0129 179.9969 -160.8378 59.1104 5.0475 -135.0043 -166.8182 13.1318 30.0007 -150.0493 -179.7704 -4.1742 -14.5034 161.0928 -4.2106 179.1013 134.5085 -42.1795 93.7262 -26.0725 -146.1819 -40.2086 -160.0073 79.8833 1.5992 -178.501 178.3475 -1.7526 176.4452 -3.5707 0.0168 -179.9991 179.951 1.6576 0.0005 -178.293 -179.945 1.8677 0.0056 -178.1818 177.7052 -2.2036 1.6533 -178.2555 -0.004 -179.6338 178.3576 -1.2722 -0.0081 -179.6115 178.2528 -1.3505 0.0015 179.9897 179.6315 -0.3803 0.0046 -179.9837 179.6082 -0.3801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6200 LenP2D= 21086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.20D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00760 0.01370 0.01473 0.01508 0.01807 0.01905 0.02045 0.02097 0.02139 0.02150 0.02156 0.02157 0.02157 0.02160 0.02168 0.02290 0.02334 0.02768 0.03712 0.05949 0.07459 0.07806 0.13048 0.15691 0.15947 0.15998 0.16000 0.16008 0.16034 0.16042 0.16148 0.16400 0.19691 0.21747 0.21985 0.22420 0.22888 0.23693 0.24129 0.24544 0.24790 0.26486 0.26631 0.28023 0.32772 0.34076 0.34195 0.34490 0.34597 0.35258 0.35273 0.35293 0.35332 0.35474 0.36602 0.38410 0.39045 0.41979 0.42128 0.42399 0.43689 0.45887 0.46318 0.46485 0.47365 0.48527 0.51298 0.55018 0.57871 0.91354 0.94601 RFO step: Lambda=-9.97255826D-07. 1 2 3 0.00224108 0.00000440 0.00000000 0.00000375 0.00000212 0.00000212 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 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 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 2.38748 2.64125 1.88024 2.37563 2.69094 2.69816 2.75585 2.65812 2.80599 2.62211 2.78764 2.67967 2.68312 2.75644 2.05168 2.09198 2.07778 2.07710 2.66607 2.06378 2.66506 2.06980 2.67293 2.06978 2.67337 2.07018 2.06953 1.90011 2.11242 1.92922 2.19702 1.84597 2.05176 2.14726 1.93667 2.11580 2.22998 2.07303 2.10757 2.10205 2.16936 2.30531 1.80800 1.90353 2.20420 2.17464 1.93548 1.91487 1.87562 1.90447 1.92086 1.91236 2.08142 2.08734 2.11420 2.08662 2.09165 2.10420 2.13187 1.93392 2.21733 2.10726 2.08072 2.09520 2.10156 2.08465 2.09680 2.08710 2.09851 2.09753 -0.01527 3.11508 -2.88313 0.92465 -0.04004 -2.51545 -2.68066 0.49581 0.80773 -2.29898 -3.09575 0.01492 -0.27041 2.84025 0.05119 -3.12856 2.48060 -0.69915 1.10800 -0.99703 -3.07506 -1.24497 2.93318 0.85515 -0.04330 3.05634 3.13956 -0.04398 3.11362 -0.03989 -0.07304 3.05663 -3.11705 0.00231 -0.01023 3.10913 3.13205 0.03066 0.02592 -3.07547 3.12385 0.02333 0.01668 -3.08383 -0.01196 3.13481 -3.13097 0.01579 -0.01958 -3.14109 3.08152 -0.03999 0.01825 -3.13343 -3.12855 0.00295 -0.00228 -3.13379 3.11909 -0.01242 -0.00005 0.00016 0.00000 -0.00011 0.00020 0.00001 -0.00013 -0.00001 0.00024 -0.00011 -0.00008 -0.00004 0.00002 0.00009 -0.00001 -0.00005 -0.00005 0.00005 -0.00003 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00016 -0.00004 -0.00011 -0.00002 0.00017 -0.00018 0.00002 -0.00012 0.00010 -0.00007 0.00009 -0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00004 0.00003 -0.00007 0.00007 -0.00004 0.00001 0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00007 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00013 0.00001 0.00014 0.00004 0.00007 0.00000 0.00004 -0.00006 0.00001 0.00000 0.00008 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00001 0.00004 0.00003 0.00003 0.00002 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00005 0.00006 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00024 -0.00031 0.00001 0.00018 0.00010 -0.00002 -0.00037 0.00025 -0.00034 0.00003 0.00013 0.00006 0.00004 -0.00025 0.00000 0.00012 -0.00001 -0.00011 0.00002 -0.00004 0.00004 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00006 0.00014 0.00005 0.00001 -0.00006 -0.00035 -0.00012 -0.00018 0.00030 -0.00011 -0.00006 0.00006 -0.00001 -0.00007 0.00001 0.00009 0.00011 0.00021 -0.00033 0.00019 0.00003 -0.00042 0.00003 0.00016 0.00000 -0.00006 0.00000 0.00006 -0.00001 0.00007 -0.00008 -0.00010 -0.00010 0.00022 0.00012 -0.00016 0.00004 0.00007 -0.00010 0.00004 -0.00011 0.00007 0.00004 0.00066 -0.00036 -0.00024 0.00043 0.00039 0.00105 0.00073 0.00090 0.00000 0.00017 -0.00092 -0.00019 -0.00023 0.00049 -0.00045 -0.00030 -0.00127 -0.00111 -0.00482 -0.00500 -0.00477 -0.00404 -0.00421 -0.00399 0.00034 0.00010 0.00016 -0.00007 0.00061 -0.00048 0.00079 -0.00029 0.00002 -0.00020 -0.00014 -0.00037 -0.00006 0.00055 0.00011 0.00073 0.00073 0.00094 -0.00008 0.00013 0.00002 -0.00002 0.00025 0.00021 0.00003 0.00012 -0.00058 -0.00049 0.00013 -0.00001 0.00017 0.00003 -0.00015 -0.00002 -0.00024 -0.00011 0.00032 0.00016 0.00003 0.00000 0.00078 -0.00008 -0.00082 0.00055 0.00115 -0.00029 -0.00034 0.00002 -0.00001 0.00026 0.00001 -0.00022 -0.00009 0.00017 -0.00009 0.00006 -0.00006 -0.00003 -0.00004 -0.00001 -0.00005 -0.00003 -0.00001 0.00025 0.00006 0.00016 0.00035 -0.00043 -0.00001 -0.00163 0.00016 -0.00084 0.00070 0.00003 -0.00001 -0.00004 0.00025 -0.00043 0.00021 -0.00005 -0.00007 0.00010 -0.00051 0.00028 0.00015 0.00016 -0.00002 -0.00004 0.00003 -0.00017 0.00014 0.00002 -0.00016 0.00014 0.00004 0.00039 -0.00043 -0.00005 0.00008 -0.00003 -0.00005 0.00002 0.00003 0.00007 -0.00008 0.00000 -0.00011 0.00063 -0.00118 0.00194 0.00073 0.00385 0.00066 0.00120 -0.00151 -0.00097 -0.00136 -0.00027 0.00060 0.00170 -0.00093 -0.00042 -0.00344 -0.00294 0.00104 0.00099 0.00080 0.00409 0.00404 0.00385 0.00078 0.00008 0.00027 -0.00042 0.00100 0.00179 0.00158 0.00237 -0.00032 -0.00015 -0.00086 -0.00069 0.00008 0.00002 0.00063 0.00057 0.00094 0.00163 -0.00030 0.00038 0.00051 0.00037 0.00035 0.00021 -0.00005 -0.00007 0.00000 -0.00001 0.00006 -0.00013 0.00020 0.00001 -0.00029 -0.00010 -0.00028 -0.00008 0.00055 -0.00015 0.00004 0.00019 0.00089 -0.00010 -0.00119 0.00080 0.00081 -0.00026 -0.00022 0.00008 0.00003 0.00001 0.00001 -0.00010 -0.00010 0.00006 -0.00007 0.00002 -0.00002 -0.00003 -0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00019 0.00020 0.00021 0.00035 -0.00049 -0.00037 -0.00176 -0.00001 -0.00055 0.00059 -0.00002 0.00005 -0.00005 0.00018 -0.00043 0.00031 0.00006 0.00014 -0.00023 -0.00032 0.00031 -0.00027 0.00019 0.00013 -0.00004 -0.00003 -0.00017 0.00020 0.00001 -0.00009 0.00006 -0.00007 0.00029 -0.00022 0.00007 -0.00009 0.00002 0.00002 -0.00008 0.00006 -0.00004 -0.00001 0.00005 0.00055 0.00027 -0.00142 0.00237 0.00112 0.00490 0.00139 0.00210 -0.00152 -0.00081 -0.00228 -0.00046 0.00036 0.00219 -0.00138 -0.00072 -0.00471 -0.00405 -0.00378 -0.00401 -0.00397 0.00005 -0.00018 -0.00014 0.00111 0.00019 0.00043 -0.00050 0.00161 0.00131 0.00237 0.00207 -0.00029 -0.00035 -0.00100 -0.00106 0.00002 0.00057 0.00075 0.00129 0.00167 0.00257 -0.00038 0.00052 0.00053 0.00035 0.00060 0.00041 -0.00002 0.00005 -0.00057 -0.00050 0.00019 -0.00014 0.00037 0.00004 -0.00045 -0.00012 -0.00052 -0.00019 2.38803 2.64110 1.88028 2.37582 2.69183 2.69807 2.75466 2.65892 2.80680 2.62185 2.78743 2.67975 2.68315 2.75646 2.05170 2.09188 2.07769 2.07716 2.66600 2.06380 2.66504 2.06978 2.67291 2.06980 2.67333 2.07019 2.06952 1.90030 2.11262 1.92943 2.19737 1.84548 2.05139 2.14550 1.93665 2.11525 2.23057 2.07301 2.10762 2.10201 2.16954 2.30488 1.80831 1.90359 2.20433 2.17441 1.93515 1.91518 1.87535 1.90465 1.92099 1.91232 2.08139 2.08717 2.11440 2.08664 2.09156 2.10426 2.13180 1.93421 2.21711 2.10732 2.08064 2.09521 2.10158 2.08456 2.09687 2.08707 2.09850 2.09757 -0.01473 3.11535 -2.88455 0.92701 -0.03893 -2.51055 -2.67927 0.49792 0.80622 -2.29978 -3.09803 0.01446 -0.27005 2.84245 0.04981 -3.12927 2.47589 -0.70319 1.10422 -1.00104 -3.07903 -1.24492 2.93300 0.85501 -0.04219 3.05652 3.13999 -0.04448 3.11523 -0.03858 -0.07067 3.05870 -3.11735 0.00196 -0.01123 3.10808 3.13208 0.03123 0.02667 -3.07418 3.12552 0.02590 0.01630 -3.08332 -0.01143 3.13515 -3.13037 0.01621 -0.01960 -3.14103 3.08095 -0.04049 0.01844 -3.13357 -3.12818 0.00299 -0.00273 -3.13390 3.11857 -0.01261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000058 0.009587 0.002241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.932033e-06 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 14 14 15 15 16 8 13 26 13 5 7 8 6 10 9 13 11 12 9 17 18 19 20 14 21 15 22 16 23 16 24 25 1.2634 1.3977 0.995 1.2571 1.424 1.4278 1.4583 1.4066 1.4849 1.3876 1.4752 1.418 1.4198 1.4586 1.0857 1.107 1.0995 1.0992 1.4108 1.0921 1.4103 1.0953 1.4145 1.0953 1.4147 1.0955 1.0951 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 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 13 5 5 7 4 4 6 5 5 9 4 4 11 1 1 4 6 6 8 5 5 5 18 18 19 7 7 14 7 7 15 2 2 3 11 11 16 12 12 16 14 14 15 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 7 8 8 6 10 10 9 13 13 11 12 12 4 9 9 8 17 17 18 19 20 19 20 20 14 21 21 15 22 22 3 6 6 16 23 23 16 24 24 15 25 25 108.8684 121.0328 110.5362 125.8798 105.7665 117.5572 123.029 110.9628 121.2265 127.7686 118.776 120.7547 120.4389 124.2949 132.0845 103.5909 109.0645 126.2912 124.5976 110.8946 109.714 107.4653 109.1178 110.0571 109.5704 119.2567 119.5958 121.135 119.5547 119.843 120.5617 122.1471 110.8054 127.0439 120.7369 119.2165 120.0459 120.4107 119.4414 120.1379 119.5821 120.236 120.1793 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 26 26 7 7 8 8 5 5 8 8 5 5 7 7 4 4 10 10 4 4 4 6 6 6 5 5 13 13 5 5 9 9 4 4 12 12 4 4 11 11 1 1 4 4 7 7 21 21 7 7 22 22 11 11 23 23 12 12 24 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 13 13 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 6 6 10 6 10 11 12 11 12 1 9 1 9 9 13 9 13 18 19 20 18 19 20 8 17 8 17 2 3 2 3 14 21 14 21 15 22 15 22 6 17 6 17 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 -0.8752 178.4811 -165.1914 52.9783 -2.2942 -144.1246 -153.5908 28.4079 46.2797 -131.7217 -177.3733 0.8547 -15.4935 162.7345 2.9328 -179.2531 142.1278 -40.0581 63.4839 -57.1257 -176.1879 -71.3315 168.0588 48.9966 -2.481 175.1153 179.8837 -2.52 178.3975 -2.2854 -4.1849 175.1322 -178.5941 0.1324 -0.5862 178.1403 179.4533 1.7566 1.4852 -176.2115 178.9832 1.3368 0.9558 -176.6906 -0.6852 179.6112 -179.3914 0.9049 -1.1217 -179.9711 176.5581 -2.2913 1.0459 -179.5324 -179.2529 0.1689 -0.1307 -179.5528 178.7107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,6,8,13,5,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:26O1OO1NNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s5;s4;s1s4;s6s8;s5;s7;s7;s2s3s6;s11;s12;s14s15;s9;s10;s10;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.981457 0.000000 5.768168 2.286842 0.000000 2.383474 4.494925 4.273991 0.000000 3.473075 3.615960 2.928272 1.407100 0.000000 3.390891 2.300887 2.377351 2.230709 1.383501 0.000000 3.062517 5.854870 5.381219 1.417078 2.486105 3.570413 0.000000 1.220538 4.086906 4.598659 1.401557 2.274151 2.230852 2.520070 0.000000 2.373484 2.631289 3.572148 2.324125 2.280392 1.334647 3.685444 1.487200 0.000000 4.645867 4.324647 3.015363 2.461731 1.459420 2.475524 3.127278 3.503718 3.517054 0.000000 3.017725 6.879509 6.665974 2.444330 3.742611 4.661622 1.400009 3.026099 4.448941 4.355792 0.000000 4.390169 6.419943 5.484584 2.443895 2.911058 4.177659 1.399917 3.721895 4.633590 3.197380 2.415853 0.000000 4.746297 1.352547 1.223025 3.638398 2.504255 1.455845 4.913454 3.644801 2.442764 3.075882 6.080720 5.303264 0.000000 4.318203 8.190240 7.800835 3.721332 4.902841 5.939504 2.424923 4.401546 5.809005 5.341076 1.394892 2.789717 7.321527 0.000000 5.367876 7.808198 6.818938 3.721018 4.301693 5.567729 2.424818 4.906006 5.951612 4.447088 2.789614 1.394904 6.689835 2.415914 0.000000 5.338532 8.596512 7.866678 4.217074 5.127040 6.317597 2.799996 5.179668 6.446585 5.378571 2.415854 2.416070 7.582489 1.394700 1.394961 0.000000 2.748387 2.485275 4.068952 3.353304 3.330878 2.198432 4.672801 2.275171 1.075874 4.509187 5.296507 5.667728 2.850357 6.661635 6.960445 7.387439 0.000000 4.853819 4.172357 3.070946 3.013393 2.113304 2.676524 3.857499 3.763814 3.605927 1.096345 4.921891 4.153092 3.080609 5.985427 5.370993 6.175481 4.470634 0.000000 4.867883 5.377786 4.083200 2.616109 2.139771 3.380890 2.786242 3.859601 4.241429 1.093766 3.894195 2.683260 4.148084 4.686292 3.741059 4.623507 5.277786 1.757836 0.000000 5.538356 4.426709 2.613880 3.313006 2.104194 2.921656 3.882438 4.352195 4.158156 1.094620 5.202411 3.618664 3.089078 6.081984 4.797837 5.913368 5.098852 1.778757 1.763148 0.000000 2.421185 6.843595 6.955199 2.706156 4.093467 4.768053 2.177450 2.796539 4.279111 4.806510 1.085350 3.413554 6.218924 2.129436 3.874128 3.383689 4.978280 5.183465 4.467466 5.756805 0.000000 4.900201 5.982690 4.758416 2.706527 2.619314 3.877440 2.178494 4.023912 4.609264 2.752863 3.414630 1.086265 4.772153 3.875093 2.129813 3.384508 5.653745 3.822232 2.427381 2.869114 4.337161 0.000000 4.756857 9.020678 8.777425 4.596339 5.857112 6.814198 3.408408 5.073743 6.538032 6.312359 2.154463 3.875805 8.230461 1.086101 3.399959 2.153643 7.305961 6.873324 5.647561 7.105442 2.444308 4.961136 0.000000 6.378684 8.395720 7.177883 4.596042 4.947063 6.230647 3.408417 5.837887 6.761097 4.931935 3.875812 2.154580 7.210923 3.400020 1.086212 2.153970 7.783916 5.906928 4.216547 5.067316 4.960284 2.444264 4.296608 0.000000 6.335405 9.668935 8.881250 5.303155 6.189164 7.393844 3.886076 6.244419 7.525312 6.370049 3.400116 3.400263 8.640084 2.153996 2.154148 1.086080 8.455392 7.167882 5.556833 6.848743 4.274625 4.275199 2.480358 2.480549 0.000000 5.960201 0.980985 2.426154 5.404025 4.413012 3.179002 6.741515 5.063049 3.612161 4.948605 7.814161 7.210105 1.945987 9.107607 8.594932 9.452741 3.409683 4.742289 6.033154 4.884466 7.808358 6.679165 9.961232 9.114375 10.516884 0.000000 1.2254402 0.3241868 0.2669491 -10.05717 -9.99841 -9.96673 -9.96483 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168 169 170 171 172 173 174 175 176 177 178 179 180 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 -18.82951 -18.78080 -18.73036 -14.08875 -14.08720 -10.05717 -9.99841 -9.96673 -9.96483 -9.94401 -9.91422 -9.91277 -9.91234 -9.90973 -9.90783 -9.90662 -1.05685 -1.01044 -0.97189 -0.95262 -0.83633 -0.78447 -0.76575 -0.70324 -0.69119 -0.64735 -0.64649 -0.59445 -0.58153 -0.55076 -0.52534 -0.49336 -0.48467 -0.46078 -0.44943 -0.44372 -0.43022 -0.42033 -0.41615 -0.40583 -0.39819 -0.38699 -0.38317 -0.37817 -0.35896 -0.34992 -0.34322 -0.32533 -0.31470 -0.30665 -0.29805 -0.28511 -0.25522 -0.23810 -0.22819 -0.20387 -0.18679 -0.10246 -0.04353 -0.04049 0.00482 0.02475 0.04318 0.05493 0.08368 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0.04679 0.47228 0.00923 0.04290 0.22662 -0.03602 -0.01198 0.28441 -0.01031 -0.06791 0.52246 -0.03184 -0.00356 0.17394 -0.25983 0.40866 -0.36862 -0.01289 0.01107 0.18281 -0.10366 0.10394 -0.03722 0.03142 -0.15130 -0.45659 0.07554 -0.51167 -0.01501 -0.12640 0.04404 -0.22167 -0.06572 0.10569 -0.02415 -0.14244 0.23385 -0.13474 0.02578 0.11236 0.11368 0.20652 -0.13354 0.07527 0.01011 -0.05142 0.00722 -0.06052 -0.11628 -0.05931 0.04471 0.00695 0.20287 0.19525 -0.24023 0.30147 -0.48246 -0.06425 0.05340 -1.44973 1.01065 0.30326 -0.10265 -0.43225 -0.26540 -0.05419 -0.55294 -0.14407 -0.48088 -0.09816 0.33855 0.73785 0.75488 0.22205 0.47167 -0.12773 -0.22997 0.08222 0.32424 -0.17227 0.05106 0.05418 0.14412 -0.08313 -0.02248 -0.03332 0.09053 -0.11151 -0.07966 0.37173 -0.01073 0.00212 -0.05418 -0.02274 -0.05167 -0.06666 -0.00222 0.00515 0.00391 0.02739 0.00095 0.00774 0.00926 -0.00911 -0.00816 0.00357 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85926 0.96990 0.83490 1.28205 1.07507 1.05712 0.39756 0.23008 0.37890 1.13227 0.85945 0.95088 0.87074 1.01371 1.20143 1.26775 0.20471 0.40282 0.49983 1.13247 0.85920 0.97238 0.85123 1.30710 1.07006 1.02263 0.43846 0.20994 0.36841 1.15916 0.83095 0.82442 0.73811 0.94235 0.93987 1.19893 0.10866 0.06988 0.42806 1.15919 0.83094 0.82699 0.75691 0.90471 1.00534 1.15073 0.05747 0.09788 0.31192 1.17421 0.81406 0.76779 0.27023 0.85750 0.94233 0.85339 -0.08229 -0.09679 0.23246 1.17432 0.81408 0.76666 0.26860 0.81273 0.95072 0.84284 -0.11971 -0.11202 0.14769 1.17440 0.81406 0.78847 0.20074 0.90827 0.85080 0.79309 0.07964 0.10230 0.16585 1.17428 0.81403 0.74884 0.57937 0.92147 0.94359 0.78651 0.15317 0.10110 0.22022 1.17418 0.81437 0.73428 0.71674 0.98666 0.86690 0.86448 0.21535 0.14837 0.15596 1.17431 0.81407 0.75263 0.53615 0.91728 0.94070 0.78827 0.02520 0.18860 0.22858 1.17430 0.81407 0.74962 0.52537 0.94503 0.90887 0.79755 0.09351 0.14754 0.22882 1.17449 0.81393 0.80843 0.14472 0.89117 0.85918 0.75522 0.14022 0.09587 0.15915 1.17438 0.81409 0.75626 0.52120 0.93429 0.91751 0.77248 0.05912 0.06266 0.21443 1.17438 0.81411 0.75550 0.51696 0.92104 0.92765 0.77721 -0.03172 0.14167 0.22933 1.17437 0.81414 0.75561 0.51740 0.94494 0.90424 0.77902 0.14012 0.00384 0.21425 0.50760 0.17766 0.51458 0.24573 0.51086 0.22475 0.50972 0.21130 0.51128 0.19157 0.51879 0.21628 0.51921 0.24299 0.51982 0.24411 0.52003 0.24339 0.47555 0.12999 -0.7921 3.0520 -1.0832 3.3340 -70.3510 -101.6551 -92.2287 6.2843 -0.5602 0.3140 17.7272 -13.5768 -4.1504 6.2843 -0.5602 0.3140 -55.4680 25.4221 0.9906 24.1954 -25.7007 13.6461 -13.8982 0.1942 -0.4230 10.9843 -2925.4597 -1105.4050 -206.6129 55.4882 -63.9083 61.5501 13.0852 -5.3909 -0.4490 -844.4351 -704.0489 -198.6581 32.0106 7.6720 -9.4325 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 0 208.12929999999994 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,6,8,13,5,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:26O1OO1NNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s5;s4;s1s4;s6s8;s5;s7;s7;s2s3s6;s11;s12;s14s15;s9;s10;s10;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.307184 0.000000 6.002845 2.324601 0.000000 2.408150 4.596233 4.338161 0.000000 3.574330 3.686497 2.968737 1.423984 0.000000 3.559225 2.365231 2.447615 2.257166 1.406617 0.000000 3.023693 5.963388 5.421947 1.427807 2.482475 3.604823 0.000000 1.263398 4.257764 4.752658 1.458334 2.368847 2.318438 2.570233 0.000000 2.488791 2.830587 3.728796 2.292186 2.302266 1.387560 3.666029 1.458647 0.000000 4.790990 4.421889 3.035833 2.487765 1.484867 2.541708 3.065246 3.659095 3.623853 0.000000 3.031822 7.013699 6.685807 2.449224 3.720424 4.699273 1.418019 3.114961 4.466624 4.205837 0.000000 4.268088 6.501994 5.550239 2.475467 2.949393 4.217709 1.419846 3.722305 4.579277 3.246476 2.463080 0.000000 4.967997 1.397689 1.257129 3.670316 2.511194 1.475158 4.940108 3.759620 2.570744 3.101902 6.108020 5.334217 0.000000 4.280171 8.333266 7.826194 3.737951 4.893363 5.989493 2.440626 4.473970 5.826338 5.193215 1.410824 2.826878 7.358062 0.000000 5.230150 7.911840 6.886753 3.757451 4.340094 5.623622 2.445455 4.918249 5.916463 4.451464 2.834053 1.410287 6.734269 2.444934 0.000000 5.242537 8.734518 7.920390 4.254445 5.150001 6.383585 2.826884 5.229404 6.448555 5.299394 2.455796 2.451549 7.634484 1.414453 1.414689 0.000000 2.922291 2.662555 4.197327 3.344137 3.346618 2.210749 4.678469 2.259388 1.085704 4.626235 5.371211 5.602775 2.948404 6.730015 6.919790 7.412167 0.000000 4.871976 4.681092 3.556593 2.818048 2.145426 2.946678 3.433942 3.830876 3.844543 1.107027 4.288176 3.910448 3.514585 5.322519 5.017022 5.634463 4.792509 0.000000 5.143250 5.425402 3.913524 2.751271 2.124906 3.424601 2.780264 4.138823 4.392181 1.099516 3.899538 2.588990 4.076134 4.635490 3.603803 4.518560 5.447475 1.797703 0.000000 5.619072 4.111703 2.266784 3.384207 2.095865 2.744346 4.049156 4.409723 4.049813 1.099153 5.265596 4.034297 2.746455 6.225488 5.227204 6.214563 4.938085 1.807834 1.796303 0.000000 2.523768 6.935882 6.912908 2.661886 4.014685 4.749640 2.175576 2.880256 4.276122 4.595993 1.092104 3.448013 6.191483 2.185506 3.925975 3.450536 5.060895 4.478989 4.510062 5.666996 0.000000 4.714402 5.995291 4.835943 2.709415 2.666286 3.876026 2.182519 3.949560 4.479994 2.942955 3.451845 1.095293 4.773054 3.921047 2.181607 3.446074 5.481940 3.846699 2.342882 3.475618 4.346643 0.000000 4.753425 9.177312 8.794348 4.614103 5.843102 6.866682 3.430891 5.162774 6.574236 6.136753 2.167619 3.922114 8.268550 1.095282 3.439096 2.179838 7.409916 6.141428 5.616935 7.196929 2.510255 5.016048 0.000000 6.214923 8.486861 7.264026 4.641398 5.005766 6.291550 3.436571 5.835178 6.713785 4.996417 3.929489 2.169751 7.261424 3.439820 1.095494 2.181213 7.711873 5.669076 4.057657 5.611869 5.021333 2.505989 4.347775 0.000000 6.235882 9.816841 8.941200 5.349570 6.221410 7.469949 3.922031 6.299061 7.535580 6.294035 3.446780 3.443252 8.701109 2.181766 2.181372 1.095150 8.487883 6.615472 5.442840 7.178015 4.355982 4.351088 2.514333 2.515285 0.000000 6.300442 0.994978 2.391581 5.483886 4.447871 3.227489 6.817346 5.237119 3.820155 4.992424 7.919488 7.250602 1.960355 9.216488 8.653325 9.548957 3.625315 5.262468 5.991249 4.486971 7.879958 6.651992 10.086808 9.155781 10.620850 0.000000 1.1811711 0.3166702 0.2628092 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6179 LenP2D= 20981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.47D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.948472436922 -758.027842667323 0.920629769599 -758.834090683926 -0.806248016603 -759.302871425525 -0.468780741598 -759.320185951169 -0.017314525644 -759.346737915509 -0.026551964340 -759.349561584060 -0.002823668552 -759.349820082383 -0.000258498323 -759.349854375563 -0.000034293179 -759.349857825012 -0.000003449450 -759.349880808952 -0.000022983940 -759.349881056790 -0.000000247837 -759.349881023301 0.000000033489 -759.349881128776 -0.000000105475 -759.349881150373 -0.000000021596 -759.349881152241 -0.000000001869 -759.349881152318 -0.000000000077 -759.349881152346 -0.000000000028 -759.349881152342 0.000000000004 -759.349881152 19 7.569732338612e+02 -3.894165443784e+03 1.317606411676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11631921e-01 1.20076297e+00 -4.26163871e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.049533742 -0.056066508 -0.001542842 -0.020232460 -0.024088157 0.004055014 -0.015570573 0.050202014 -0.001437973 0.005754179 -0.002573445 -0.008275567 0.011736495 0.020088850 0.014341646 -0.030440211 0.019539460 -0.004185226 -0.010059699 0.003680096 -0.002362723 -0.054433584 0.001184667 0.009991450 0.039173853 -0.021328497 -0.004434600 -0.002635306 0.013809049 -0.009677306 0.002136153 -0.018497790 -0.010052558 -0.004773976 0.015207868 0.005976140 0.026591623 -0.007949508 -0.003787418 0.002742630 -0.002322893 0.000288587 0.001639224 0.005151241 0.001478518 0.016050200 0.004140059 0.002079991 -0.003106954 -0.002433874 0.003480938 -0.004265759 -0.001035259 -0.006102353 0.006590353 -0.004013436 0.003837634 -0.003550466 0.002161338 0.002296645 -0.006709167 -0.003870261 0.000430502 -0.006955656 0.000969306 0.001124499 0.003076097 -0.004894092 -0.001470656 0.000597399 0.005697978 0.002027109 0.006352532 0.001682748 0.000675920 -0.009240671 0.005559047 0.001244631 0.056066508 0.015773980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.376480742210 -759.376512918279 -0.000032176069 -759.376501241181 0.000011677098 -759.376514293772 -0.000013052591 -759.376514752697 -0.000000458924 -759.376514841794 -0.000000089097 -759.376514856921 -0.000000015127 -759.376514857996 -0.000000001075 -759.376514858015 -0.000000000019 -759.376514858030 -0.000000000015 -759.376514858036 -0.000000000006 -759.376514858 11 7.558613259018e+02 -3.863288429841e+03 1.302845596630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 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 -18.831131 -18.789490 -18.734601 -14.099527 -14.086760 -10.066810 -10.005623 -9.982958 -9.966215 -9.947566 -9.925306 -9.922202 -9.920064 -9.917087 -9.916183 -9.915920 -1.039571 -0.994495 -0.958350 -0.931358 -0.826542 -0.776185 -0.759565 -0.695838 -0.689246 -0.651397 -0.639398 -0.583298 -0.572324 -0.551149 -0.519689 -0.492928 -0.478711 -0.456672 -0.449096 -0.441328 -0.428848 -0.416556 -0.411223 -0.405433 -0.396178 -0.386418 -0.380096 -0.377518 -0.363356 -0.351242 -0.338187 -0.329156 -0.317418 -0.306537 -0.295310 -0.278392 -0.259365 -0.239138 -0.229254 -0.209785 -0.191543 -0.117048 -0.050877 -0.048070 -0.013620 0.020363 0.034301 0.051944 0.076335 0.082544 0.092460 0.102373 0.121104 0.125587 0.130890 0.133684 0.136852 0.142640 0.147662 0.156207 0.162007 0.174920 0.188636 0.196400 0.209505 0.214379 0.220013 0.229529 0.241951 0.258554 0.264768 0.273969 0.274065 0.282559 0.291031 0.310391 0.315570 0.329179 0.333470 0.340794 0.351415 0.353458 0.362683 0.365250 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2.860751 2.949839 2.891169 2.798911 2.903730 2.888431 3.064941 2.885150 2.924873 2.812307 2.969936 2.584640 2.614099 2.765137 2.640458 2.588822 2.712310 2.679213 2.722648 2.761967 3.930102 3.401024 4.244553 4.674111 5.161374 5.203338 57.410795 57.410523 57.406051 57.408284 57.389496 57.405807 57.393410 57.392132 57.396392 57.390390 57.381403 80.090707 80.050267 105.854245 105.841771 105.843768 7.558613259018D+02 PT1939.200S Wed Sep 6 11:26:54 2017 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 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.217255 -0.403583 -0.231895 -0.240381 -0.102095 0.267114 0.454100 0.122384 -0.442565 -0.677296 -0.365777 -0.384679 0.157622 -0.226425 -0.226134 -0.247930 0.314740 0.239690 0.264395 0.278980 0.297149 0.264922 0.237803 0.236070 0.236584 0.394463 0.00000 -10.06681 -10.00562 -9.98296 -9.96621 -9.94757 -9.92531 -9.92220 -9.92006 -9.91709 -9.91618 -9.91592 -1.03957 -0.99449 -0.95835 -0.93136 -0.82654 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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 -18.83113 -18.78949 -18.73460 -14.09953 -14.08676 -10.06681 -10.00562 -9.98296 -9.96621 -9.94757 -9.92531 -9.92220 -9.92006 -9.91709 -9.91618 -9.91592 -1.03957 -0.99449 -0.95835 -0.93136 -0.82654 -0.77619 -0.75957 -0.69584 -0.68925 -0.65140 -0.63940 -0.58330 -0.57232 -0.55115 -0.51969 -0.49293 -0.47871 -0.45667 -0.44910 -0.44133 -0.42885 -0.41656 -0.41122 -0.40543 -0.39618 -0.38642 -0.38010 -0.37752 -0.36336 -0.35124 -0.33819 -0.32916 -0.31742 -0.30654 -0.29531 -0.27839 -0.25937 -0.23914 -0.22925 -0.20978 -0.19154 -0.11705 -0.05088 -0.04807 -0.01362 0.02036 0.03430 0.05194 0.07634 0.08254 0.09246 0.10237 0.12110 0.12559 0.13089 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13252 0.85918 0.97435 0.85706 1.21878 1.07975 1.07833 0.37386 0.27911 0.39355 1.13236 0.85938 0.95483 0.89085 0.99449 1.18681 1.26384 0.21254 0.41076 0.50554 1.13254 0.85914 0.97559 0.86504 1.29716 1.04576 1.02870 0.44985 0.22150 0.38006 1.15930 0.83085 0.82795 0.77759 0.92798 0.92650 1.17847 0.11229 0.11038 0.42935 1.15932 0.83085 0.83281 0.77951 0.90230 0.98996 1.12325 0.09016 0.11300 0.30629 1.17431 0.81412 0.76693 0.32139 0.83725 0.91043 0.85392 -0.11058 -0.10017 0.21691 1.17436 0.81412 0.76463 0.31568 0.80673 0.92630 0.84937 -0.13786 -0.06803 0.10123 1.17452 0.81410 0.78956 0.20303 0.90149 0.81625 0.78363 0.06867 0.10237 0.16788 1.17430 0.81410 0.74716 0.58840 0.91811 0.90968 0.80948 0.14742 0.09222 0.24355 1.17423 0.81432 0.73386 0.73911 0.99448 0.85251 0.84954 0.21627 0.14159 0.14905 1.17438 0.81407 0.75548 0.55019 0.91233 0.91345 0.79049 0.03764 0.18374 0.22713 1.17436 0.81409 0.75088 0.53623 0.93599 0.88582 0.80180 0.11086 0.15792 0.21097 1.17460 0.81396 0.80638 0.20966 0.86650 0.84468 0.74154 0.12858 0.09615 0.16890 1.17442 0.81414 0.75645 0.53096 0.92591 0.89050 0.78720 0.05933 0.07279 0.19973 1.17441 0.81415 0.75571 0.52777 0.91032 0.90010 0.79417 -0.03499 0.15373 0.21466 1.17442 0.81418 0.75551 0.53658 0.93789 0.87716 0.78835 0.13418 0.04080 0.18727 0.50501 0.19366 0.50847 0.25130 0.51137 0.22213 0.50268 0.20395 0.50938 0.20642 0.51357 0.22165 0.51506 0.25267 0.51544 0.25317 0.51527 0.25165 0.47107 0.13622 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 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.246487 -0.411394 -0.255347 -0.280658 -0.127453 0.315483 0.453467 0.178502 -0.444421 -0.664968 -0.358892 -0.378924 0.149042 -0.211436 -0.210032 -0.246340 0.301324 0.240229 0.266495 0.293372 0.284197 0.264775 0.232274 0.231390 0.233083 0.392718 0.00000 -2.19845950e-01 1.35051355e+00 -5.20779066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5588 3.4327 -1.3237 3.7212 -71.6132 -103.0817 -92.0996 6.0058 -1.7106 3.5012 17.3183 -14.1502 -3.1681 6.0058 -1.7106 3.5012 -41.6655 24.5816 -0.3657 19.9170 -12.6833 9.8859 -9.7936 1.0655 -3.4615 13.5789 -2984.0386 -1131.8524 -243.4372 28.2530 -69.7010 85.1370 54.2599 2.1072 26.1934 -864.6994 -719.4951 -202.3480 57.5002 -0.2376 -3.6489 0 -759.3765149 3.281E-9 7.912E-5 12.8757391,-10.520327,-2.3554121,4.4651958,-1.2717969,2.603065 C01 [X(C11H10N2O3)] -0.2198459 1.3505135 -0.5207791 @ -0.000066617 0.000003161 -0.000086366 -0.000129531 -0.000065465 0.000044992 0.000052158 -0.000100554 0.000012236 0.000028664 -0.000231091 0.000087820 -0.000024890 0.000039953 0.000157634 -0.000099369 -0.000113896 0.000032163 -0.000004105 -0.000025331 -0.000076998 0.000243624 0.000144208 0.000144984 -0.000059410 0.000046454 -0.000111046 -0.000015258 0.000141273 -0.000272572 0.000009783 0.000060953 0.000090103 0.000079037 0.000001279 0.000032002 0.000165954 0.000176782 -0.000089847 -0.000004751 -0.000043795 -0.000032363 -0.000009249 0.000008732 0.000009641 -0.000055099 0.000003031 -0.000002459 -0.000024867 0.000033000 -0.000012675 0.000003542 -0.000025371 0.000057165 -0.000052411 -0.000002288 -0.000033164 -0.000040617 0.000014748 0.000017755 -0.000016949 -0.000027019 -0.000001287 0.000008367 -0.000024683 0.000017919 0.000002631 0.000013944 0.000016247 0.000006987 -0.000015979 -0.000005187 0.000003561 -0.000009724 0.000006660 -0.000001183 -0.000002321 -0.000003355 208.12929999999994 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,6,8,13,5,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:26O1OO1NNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s5;s4;s1s4;s6s8;s5;s7;s7;s2s3s6;s11;s12;s14s15;s9;s10;s10;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000170502 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,6,8,13,5,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:26O1OO1NNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s5;s4;s1s4;s6s8;s5;s7;s7;s2s3s6;s11;s12;s14s15;s9;s10;s10;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8271.inp" -scrdir="/scratch/" chk=000170502-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 000170502 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000286 0.000083 0.016622 0.005490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.151072e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.2049566673 180 424 180 57 57 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 26 26 26 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 0 208.12929999999994 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,6,8,13,5,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:26O1OO1NNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s5;s4;s1s4;s6s8;s5;s7;s7;s2s3s6;s11;s12;s14s15;s9;s10;s10;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.307184 0.000000 6.002845 2.324602 0.000000 2.408150 4.596233 4.338161 0.000000 3.574329 3.686498 2.968738 1.423984 0.000000 3.559225 2.365231 2.447616 2.257166 1.406617 0.000000 3.023692 5.963388 5.421947 1.427807 2.482475 3.604822 0.000000 1.263398 4.257764 4.752658 1.458333 2.368847 2.318438 2.570232 0.000000 2.488791 2.830587 3.728796 2.292186 2.302266 1.387560 3.666029 1.458647 0.000000 4.790991 4.421890 3.035833 2.487765 1.484868 2.541709 3.065245 3.659095 3.623853 0.000000 3.031822 7.013699 6.685807 2.449224 3.720424 4.699273 1.418020 3.114961 4.466624 4.205837 0.000000 4.268088 6.501994 5.550239 2.475467 2.949393 4.217710 1.419846 3.722305 4.579278 3.246476 2.463080 0.000000 4.967997 1.397689 1.257130 3.670316 2.511194 1.475158 4.940108 3.759620 2.570744 3.101903 6.108021 5.334217 0.000000 4.280171 8.333266 7.826194 3.737951 4.893363 5.989493 2.440627 4.473970 5.826338 5.193214 1.410823 2.826877 7.358062 0.000000 5.230150 7.911840 6.886754 3.757452 4.340094 5.623622 2.445456 4.918249 5.916464 4.451464 2.834053 1.410287 6.734269 2.444933 0.000000 5.242537 8.734518 7.920390 4.254445 5.150000 6.383585 2.826884 5.229404 6.448556 5.299393 2.455796 2.451548 7.634484 1.414453 1.414688 0.000000 2.922291 2.662555 4.197328 3.344137 3.346618 2.210750 4.678469 2.259389 1.085703 4.626236 5.371212 5.602776 2.948404 6.730015 6.919791 7.412167 0.000000 4.871977 4.681093 3.556593 2.818048 2.145426 2.946678 3.433942 3.830877 3.844544 1.107027 4.288177 3.910448 3.514585 5.322519 5.017022 5.634463 4.792509 0.000000 5.143250 5.425403 3.913524 2.751272 2.124907 3.424601 2.780263 4.138823 4.392181 1.099515 3.899538 2.588990 4.076135 4.635490 3.603803 4.518560 5.447475 1.797703 0.000000 5.619072 4.111703 2.266784 3.384207 2.095865 2.744347 4.049156 4.409724 4.049813 1.099153 5.265596 4.034297 2.746456 6.225488 5.227204 6.214563 4.938086 1.807833 1.796304 0.000000 2.523768 6.935882 6.912908 2.661886 4.014685 4.749640 2.175576 2.880256 4.276122 4.595993 1.092104 3.448013 6.191482 2.185506 3.925975 3.450537 5.060895 4.478990 4.510062 5.666996 0.000000 4.714403 5.995292 4.835943 2.709415 2.666287 3.876027 2.182519 3.949560 4.479994 2.942955 3.451846 1.095293 4.773054 3.921047 2.181608 3.446074 5.481941 3.846699 2.342882 3.475618 4.346643 0.000000 4.753426 9.177313 8.794348 4.614104 5.843103 6.866683 3.430892 5.162774 6.574237 6.136753 2.167620 3.922114 8.268551 1.095282 3.439096 2.179838 7.409917 6.141429 5.616935 7.196929 2.510256 5.016048 0.000000 6.214924 8.486862 7.264026 4.641399 5.005766 6.291551 3.436572 5.835179 6.713786 4.996417 3.929489 2.169751 7.261424 3.439820 1.095495 2.181213 7.711874 5.669076 4.057657 5.611870 5.021333 2.505990 4.347774 0.000000 6.235882 9.816841 8.941200 5.349570 6.221410 7.469949 3.922032 6.299061 7.535580 6.294034 3.446780 3.443252 8.701109 2.181767 2.181372 1.095150 8.487883 6.615472 5.442840 7.178015 4.355983 4.351088 2.514332 2.515285 0.000000 6.300442 0.994979 2.391581 5.483886 4.447871 3.227489 6.817345 5.237119 3.820155 4.992424 7.919488 7.250602 1.960355 9.216488 8.653326 9.548957 3.625315 5.262468 5.991249 4.486971 7.879958 6.651993 10.086809 9.155782 10.620850 0.000000 C11H10N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,6,8,13,5,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:26O1OO1NNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s5;s4;s1s4;s6s8;s5;s7;s7;s2s3s6;s11;s12;s14s15;s9;s10;s10;s10;s11;s12;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1811710 0.3166702 0.2628092 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= 6786 NPrTT= 35346 LenC2= 6179 LenP2D= 20981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.47D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.973622558159 -758.900345299147 0.073277259012 -759.049803271725 -0.149457972577 -756.669494867148 2.380308404576 -759.068174045607 -2.398679178458 -759.242357599094 -0.174183553487 -759.287366420191 -0.045008821097 -759.373322449338 -0.085956029147 -759.373716548647 -0.000394099309 -759.376312724482 -0.002596175834 -759.376504816451 -0.000192091970 -759.376529572820 -0.000024756368 -759.376532122128 -0.000002549308 -759.376504798863 0.000027323265 -759.376505108881 -0.000000310019 -759.376504964565 0.000000144316 -759.376505159216 -0.000000194651 -759.376505202460 -0.000000043244 -759.376505204502 -0.000000002042 -759.376505204683 -0.000000000181 -759.376505204711 -0.000000000028 -759.376505204727 -0.000000000016 -759.376505205 22 7.558614412496e+02 -3.863288582922e+03 1.302845679800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662805. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 5.88D+02 1.36D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 2.95D+02 2.37D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 1.17D+00 1.08D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 1.16D-03 3.25D-03. 65 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 2.45D-07 4.82D-05. 13 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 2.32D-11 3.82D-07. 2 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 2.00D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.426 -4.270 151.852 4.162 7.202 75.838 397.509 -5.206 405.358 12.867 20.052 128.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1382.100S Wed Sep 6 11:32:53 2017 -18.83113 -18.78949 -18.73460 -14.09953 -14.08675 -10.06681 -10.00562 -9.98295 -9.96621 -9.94757 -9.92530 -9.92220 -9.92006 -9.91709 -9.91618 -9.91592 -1.03957 -0.99449 -0.95835 -0.93136 -0.82654 -0.77619 -0.75956 -0.69584 -0.68925 -0.65140 -0.63940 -0.58330 -0.57232 -0.55115 -0.51969 -0.49293 -0.47871 -0.45667 -0.44910 -0.44133 -0.42885 -0.41656 -0.41122 -0.40543 -0.39618 -0.38642 -0.38010 -0.37752 -0.36335 -0.35124 -0.33818 -0.32916 -0.31742 -0.30653 -0.29531 -0.27839 -0.25936 -0.23914 -0.22925 -0.20978 -0.19154 -0.11705 -0.05088 -0.04807 -0.01362 0.02037 0.03430 0.05194 0.07634 0.08255 0.09246 0.10237 0.12111 0.12559 0.13089 0.13369 0.13686 0.14264 0.14766 0.15621 0.16201 0.17492 0.18864 0.19639 0.20951 0.21439 0.22001 0.22953 0.24196 0.25856 0.26478 0.27397 0.27407 0.28255 0.29104 0.31039 0.31557 0.32918 0.33346 0.34078 0.35141 0.35346 0.36268 0.36525 0.37800 0.38109 0.38493 0.39621 0.40366 0.41036 0.41743 0.43714 0.44158 0.44974 0.46392 0.47019 0.47509 0.48732 0.49408 0.51137 0.52240 0.55837 0.57736 0.58516 0.60105 0.61923 0.62571 0.63947 0.64787 0.65672 0.68367 0.68680 0.70021 0.73224 0.74231 0.78706 0.79169 0.80359 0.81515 0.84377 0.86914 0.90012 0.90369 0.90764 0.91756 0.94181 0.94475 0.96643 0.98843 0.99158 1.01895 1.03928 1.05019 1.10378 1.11656 1.14003 1.16069 1.17513 1.18354 1.25104 1.30613 1.31818 1.43155 1.48901 1.51823 1.57613 1.69003 1.69893 22.25440 22.31171 22.45965 22.52728 22.53591 22.54621 22.55059 22.62064 22.66388 22.68964 22.75848 31.47763 31.51858 41.43343 41.51750 41.56770 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 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.246496 -0.411393 -0.255346 -0.280603 -0.127450 0.315574 0.453464 0.178559 -0.444524 -0.665015 -0.358889 -0.379001 0.149015 -0.211449 -0.210053 -0.246329 0.301326 0.240239 0.266521 0.293384 0.284192 0.264804 0.232269 0.231404 0.233081 0.392716 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 O O O N N C C C C C C C C C C C -0.246496 -0.018677 -0.255346 -0.280603 -0.127450 0.315574 0.453464 0.178559 -0.143197 0.135129 -0.074697 -0.114198 0.149015 0.020820 0.021351 -0.013248 0.00000 -2.45022213e-01 -1.38053200e+00 4.21766158e-01 2.29425708e+02 -4.26994780e+00 1.51851740e+02 4.16244432e+00 7.20244708e+00 7.58381967e+01 -11.9541 -5.5286 -0.0008 -0.0007 -0.0007 6.1438 42.8235 56.0270 76.8434 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.7539 56.0044 76.8323 88.8615 143.7745 156.1698 174.4744 192.8123 251.5884 272.4147 285.4015 319.2807 392.4035 406.7254 412.1128 462.2718 496.3856 532.3799 593.8130 607.3920 613.8727 618.4400 647.7700 680.4792 695.1360 705.2058 733.6075 761.3729 818.7322 831.8710 840.8747 914.4402 965.1765 971.9603 985.7439 990.2867 993.6970 1030.3938 1050.6442 1089.6473 1092.8635 1128.9022 1140.1375 1173.9753 1186.4869 1194.6468 1207.4898 1293.6946 1318.8161 1333.3023 1382.1270 1401.6338 1438.6106 1447.3909 1478.8857 1482.9970 1493.2861 1534.3136 1589.8598 1607.0403 1639.3346 1650.1049 2984.9736 3097.8764 3131.4705 3141.3531 3142.4682 3153.5143 3167.6090 3191.4573 3263.2143 3529.7090 5.1460 6.9757 5.1541 5.9626 3.6718 2.4286 1.5599 5.1357 5.2792 5.3355 4.6281 4.3743 6.3164 3.6290 5.7897 6.2353 3.4557 2.5860 2.2281 3.4608 4.7937 4.6628 4.9238 3.9298 2.1785 5.1883 6.0124 1.6839 4.3300 1.6032 1.2547 1.4049 4.0605 1.5201 5.6612 3.0809 1.7311 1.9962 2.4192 1.6149 2.2396 1.5288 1.5119 1.0523 1.1246 5.0149 2.4454 2.5415 1.5677 2.8271 8.0937 2.7212 1.6560 1.8851 1.0661 2.3647 1.1593 8.4888 6.4362 6.0662 9.7818 9.2500 1.0420 1.0918 1.0853 1.0909 1.1005 1.0946 1.0996 1.0963 1.0988 1.0643 0.0055 0.0129 0.0179 0.0277 0.0447 0.0349 0.0280 0.1125 0.1969 0.2333 0.2221 0.2627 0.5730 0.3537 0.5793 0.7851 0.5017 0.4318 0.4629 0.7523 1.0643 1.0507 1.2173 1.0721 0.6202 1.5202 1.9064 0.5751 1.7101 0.6537 0.5227 0.6922 2.2287 0.8461 3.2411 1.7801 1.0071 1.2487 1.5734 1.1297 1.5760 1.1479 1.1580 0.8545 0.9328 4.2169 2.1007 2.5062 1.6065 2.9610 9.1095 3.1498 2.0193 2.3267 1.3738 3.0642 1.5231 11.7741 9.5851 9.2305 15.4883 14.8393 5.4703 6.1734 6.2702 6.3424 6.4029 6.4137 6.5005 6.5789 6.8940 7.8125 1.6273 1.5033 1.1283 0.5453 2.0848 3.8302 1.1282 3.4314 2.0725 2.1431 19.4307 5.7877 2.5709 1.1219 0.3974 17.9790 20.4309 40.6253 47.1069 46.3254 21.4193 38.2230 18.4436 0.6056 27.8901 10.5112 45.2972 75.9679 4.0546 40.2917 1.3093 3.6951 33.8015 5.0175 12.0792 41.2148 14.7699 52.0281 216.6536 24.8220 49.7744 147.7915 30.8041 0.1698 0.8236 12.8675 2.6562 110.5811 11.7285 9.9469 9.6682 29.8610 22.6494 52.6316 58.6517 77.1324 1.6854 85.7391 3.3333 29.6254 615.7184 19.6768 48.4970 13.9546 1.8732 8.7452 0.4452 23.3017 22.1387 1.6784 5.2611 76.2002 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 -0.02 -0.17 -0.03 0.05 0.25 -0.05 0.03 0.07 0.00 -0.02 -0.14 -0.01 -0.01 -0.10 -0.01 0.00 -0.02 0.01 -0.01 -0.06 0.00 -0.02 -0.12 -0.01 0.00 -0.04 0.05 -0.07 -0.18 -0.05 -0.05 0.11 0.08 0.05 -0.11 -0.03 0.02 0.09 -0.04 -0.04 0.22 0.09 0.06 0.00 0.03 0.02 0.17 -0.02 0.00 0.02 0.18 -0.12 -0.15 0.00 -0.11 -0.31 -0.01 -0.01 -0.12 -0.11 -0.09 0.15 0.13 0.09 -0.24 -0.08 -0.07 0.35 0.15 0.10 -0.04 0.04 0.02 0.26 -0.05 0.07 0.32 -0.02 0.03 0.02 -0.04 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