Gaussian 09 GINC-KIMIK2021 CBGUSER 000224567 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:11,12,13,9,10,6,4,5,7,8,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22OO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s4;s3;s1s4s6;s2s3s5;s4;s5;s6;s9;s10s12;s3;s9;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17226.inp" -scrdir="/scratch/" chk=000224567.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000224567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 9 9 10 10 11 11 11 12 12 13 7 22 8 6 8 14 5 7 9 8 10 7 11 12 15 13 16 17 18 19 13 20 21 1.3812 0.9933 1.2201 1.4118 1.4223 1.0211 1.4097 1.4551 1.4124 1.4745 1.4116 1.3705 1.4905 1.3869 1.0919 1.387 1.0942 1.1018 1.1015 1.1018 1.4101 1.0905 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 8 5 5 7 4 4 8 3 3 7 1 1 4 2 2 3 4 4 12 5 5 13 6 6 6 17 17 18 9 9 13 10 10 12 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 22 8 14 14 7 9 9 8 10 10 7 11 11 4 6 6 3 5 5 12 15 15 13 16 16 17 18 19 18 19 19 13 20 20 12 21 21 110.8639 123.384 118.7364 117.8795 117.9636 119.7515 122.2849 121.1416 119.7804 119.078 118.8014 117.1561 124.0426 113.6714 123.8265 122.5022 116.9803 126.8125 116.2073 119.7754 118.7987 121.4259 119.9916 118.7298 121.2786 111.6895 111.9778 111.6912 106.8327 107.5146 106.8341 120.559 120.0908 119.3502 120.1421 120.2869 119.571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 8 8 14 14 6 6 14 14 7 7 9 9 5 5 9 9 5 5 7 7 4 4 10 10 4 4 8 8 3 3 11 11 3 3 3 7 7 7 4 4 15 15 5 5 16 16 9 9 20 20 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 7 7 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 6 7 11 7 11 2 5 2 5 8 10 8 10 1 6 1 6 12 15 12 15 2 3 2 3 13 16 13 16 1 4 1 4 17 18 19 17 18 19 13 20 13 20 12 21 12 21 10 21 10 21 -179.9698 0.0368 -0.0047 179.9983 179.9977 0.0006 -179.9983 0.0021 -0.0006 179.9998 -0.0002 179.9996 -179.9998 0.0 -179.9959 -0.0024 0.0037 179.9971 -0.0001 179.9998 -179.9997 0.0002 -179.9993 0.0004 0.0009 -179.9995 0.0002 179.9999 -180.0 -0.0002 179.9976 0.0048 -0.0056 -179.9984 -60.2377 179.9882 60.2112 119.7654 -0.0087 -119.7857 0.0 179.9997 -179.9999 -0.0002 -0.0003 179.9996 180.0 -0.0001 0.0002 -179.9997 -179.9995 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4406 LenP2D= 15567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.38D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00891 0.01231 0.01353 0.01469 0.01519 0.01643 0.01685 0.01790 0.01919 0.01941 0.02030 0.02032 0.02101 0.02105 0.02108 0.02136 0.02179 0.07079 0.07240 0.15047 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16037 0.16722 0.21372 0.22010 0.22641 0.23675 0.24536 0.25000 0.25130 0.25134 0.27067 0.33454 0.33487 0.33514 0.33656 0.34275 0.34463 0.34622 0.34764 0.34950 0.36598 0.37319 0.40101 0.41085 0.42796 0.43861 0.44189 0.45374 0.46537 0.48002 0.48917 0.49140 0.51748 0.78629 RFO step: Lambda=-1.30391746D-06. 1 2 0.00041563 0.00000022 0.00000013 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.66808 1.86671 2.40518 2.65851 2.66424 1.93615 2.70979 2.74537 2.69369 2.79591 2.68128 2.61460 2.85636 2.65372 2.06606 2.65425 2.06929 2.09185 2.08655 2.09185 2.68923 2.07076 2.06969 1.94304 2.21225 2.07246 1.99847 2.08083 2.07843 2.12393 2.11274 2.09445 2.07600 2.06360 2.01550 2.20409 2.00706 2.16823 2.10789 2.10028 2.19384 1.98906 2.09717 2.07134 2.11468 2.10018 2.05419 2.12881 1.94052 1.97135 1.94051 1.86214 1.88230 1.86215 2.10531 2.08887 2.08901 2.09084 2.09805 2.09430 -3.14123 0.00040 -0.00003 3.14155 3.14158 -0.00003 -3.14157 0.00003 0.00001 -3.14158 0.00000 -3.14159 3.14158 0.00000 -3.14156 0.00001 0.00004 -3.14158 0.00000 -3.14159 3.14158 0.00000 3.14159 -0.00001 -0.00001 3.14157 0.00000 -3.14159 -3.14158 0.00002 3.14157 0.00001 -0.00001 -3.14157 -1.04894 3.14141 1.04858 2.09264 -0.00019 -2.09303 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00009 0.00010 0.00044 0.00038 0.00007 -0.00013 0.00013 0.00016 0.00004 -0.00017 -0.00003 -0.00006 -0.00011 0.00002 -0.00003 0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00005 -0.00001 -0.00002 0.00007 -0.00017 0.00011 0.00006 -0.00004 -0.00002 0.00006 -0.00010 -0.00001 0.00011 -0.00011 0.00011 0.00000 -0.00007 -0.00008 0.00016 0.00001 -0.00028 0.00026 -0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00019 0.00008 0.00045 -0.00004 -0.00059 0.00002 0.00004 -0.00026 -0.00011 -0.00029 -0.00017 0.00006 0.00008 -0.00008 0.00003 -0.00010 0.00003 -0.00008 -0.00003 -0.00008 -0.00011 -0.00003 -0.00005 -0.00028 -0.00001 0.00016 -0.00015 0.00007 -0.00008 0.00001 -0.00031 0.00006 0.00025 -0.00020 0.00000 0.00020 0.00005 -0.00013 0.00009 -0.00023 -0.00015 0.00037 0.00001 0.00004 -0.00005 -0.00002 -0.00012 0.00014 -0.00015 0.00008 -0.00015 0.00005 0.00014 0.00005 0.00004 -0.00012 0.00008 -0.00001 -0.00007 0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 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 0.00010 0.00015 0.00036 0.00089 0.00040 -0.00029 0.00030 0.00058 0.00020 -0.00031 0.00005 -0.00017 -0.00042 0.00011 -0.00012 0.00012 -0.00010 -0.00002 -0.00009 -0.00002 -0.00005 0.00000 0.00000 0.00047 -0.00068 0.00042 0.00026 -0.00028 -0.00002 0.00030 -0.00034 -0.00004 0.00039 -0.00027 0.00038 -0.00012 -0.00025 -0.00039 0.00064 0.00009 -0.00102 0.00092 0.00000 0.00024 -0.00024 -0.00002 0.00003 -0.00001 0.00014 -0.00016 0.00013 -0.00007 0.00001 -0.00007 -0.00003 0.00011 -0.00008 0.00012 0.00001 -0.00013 -0.00006 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00010 -0.00010 0.00000 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00023 0.00081 0.00085 -0.00019 -0.00026 0.00035 0.00032 0.00009 -0.00060 -0.00012 -0.00011 -0.00035 0.00003 -0.00010 0.00002 -0.00007 -0.00010 -0.00012 -0.00010 -0.00016 -0.00003 -0.00005 0.00018 -0.00069 0.00058 0.00011 -0.00021 -0.00010 0.00031 -0.00065 0.00002 0.00064 -0.00046 0.00038 0.00008 -0.00020 -0.00052 0.00073 -0.00013 -0.00116 0.00130 0.00000 0.00028 -0.00028 -0.00004 -0.00008 0.00012 -0.00002 -0.00008 -0.00002 -0.00001 0.00015 -0.00001 0.00001 -0.00001 0.00000 0.00011 -0.00007 -0.00004 -0.00006 -0.00006 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00009 -0.00009 0.00000 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.66837 1.86694 2.40599 2.65935 2.66405 1.93589 2.71014 2.74569 2.69377 2.79532 2.68116 2.61448 2.85601 2.65374 2.06596 2.65427 2.06922 2.09175 2.08643 2.09175 2.68907 2.07073 2.06964 1.94322 2.21156 2.07304 1.99858 2.08062 2.07833 2.12424 2.11209 2.09446 2.07664 2.06313 2.01589 2.20417 2.00686 2.16771 2.10862 2.10015 2.19268 1.99036 2.09717 2.07162 2.11440 2.10014 2.05411 2.12893 1.94050 1.97127 1.94050 1.86213 1.88245 1.86213 2.10532 2.08885 2.08901 2.09095 2.09799 2.09425 -3.14129 0.00034 -0.00002 3.14156 3.14158 -0.00002 -3.14157 0.00002 0.00001 -3.14158 0.00000 -3.14159 3.14158 0.00000 -3.14156 0.00001 0.00004 -3.14158 0.00000 -3.14159 3.14158 0.00000 3.14158 -0.00001 -0.00002 3.14158 0.00000 -3.14159 -3.14158 0.00001 3.14157 0.00001 -0.00001 -3.14157 -1.04903 3.14141 1.04866 2.09255 -0.00020 -2.09294 0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000437 0.000083 0.001575 0.000416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.174373e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 9 9 10 10 11 11 11 12 12 13 7 22 8 6 8 14 5 7 9 8 10 7 11 12 15 13 16 17 18 19 13 20 21 1.4119 0.9878 1.2728 1.4068 1.4099 1.0246 1.434 1.4528 1.4254 1.4795 1.4189 1.3836 1.5115 1.4043 1.0933 1.4046 1.095 1.107 1.1042 1.107 1.4231 1.0958 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 8 5 5 7 4 4 8 3 3 7 1 1 4 2 2 3 4 4 12 5 5 13 6 6 6 17 17 18 9 9 13 10 10 12 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 22 8 14 14 7 9 9 8 10 10 7 11 11 4 6 6 3 5 5 12 15 15 13 16 16 17 18 19 18 19 19 13 20 20 12 21 21 111.3278 126.7529 118.7433 114.5038 119.2227 119.0851 121.6922 121.0511 120.003 118.9459 118.2353 115.4799 126.2848 114.9963 124.2305 120.7732 120.3374 125.6979 113.9648 120.1587 118.6791 121.1622 120.3317 117.6965 121.9718 111.1833 112.9501 111.1833 106.693 107.8478 106.6932 120.6255 119.6833 119.6912 119.7961 120.2097 119.9943 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 8 8 14 14 6 6 14 14 7 7 9 9 5 5 9 9 5 5 7 7 4 4 10 10 4 4 8 8 3 3 11 11 3 3 3 7 7 7 4 4 15 15 5 5 16 16 9 9 20 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 7 7 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 6 7 11 7 11 2 5 2 5 8 10 8 10 1 6 1 6 12 15 12 15 2 3 2 3 13 16 13 16 1 4 1 4 17 18 19 17 18 19 13 20 13 20 12 21 12 21 10 21 10 -179.9789 0.0227 -0.0017 179.9976 179.9992 -0.0015 -179.9988 0.0018 0.0003 -179.999 -0.0002 -179.9996 179.9994 0.0 -179.998 0.0004 0.0024 -179.9992 -0.0002 -179.9998 179.9994 -0.0002 179.9999 -0.0008 -0.0007 179.9986 0.0001 -179.9997 -179.9992 0.0009 179.9988 0.0005 -0.0005 -179.9988 -60.1001 179.9896 60.0791 119.8992 -0.0111 -119.9216 0.0003 -179.9996 179.9998 -0.0001 -0.0001 179.9999 179.9997 -0.0003 -0.0001 179.9999 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 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-0.05929 0.01841 0.23059 1.17425 0.81388 0.75712 0.35449 0.94337 0.77137 0.87554 -0.00835 0.03607 0.21959 1.17444 0.81390 0.78994 0.18426 0.86029 0.90045 0.76926 0.21837 0.09362 0.16719 1.17433 0.81402 0.75189 0.53721 0.92168 0.95307 0.75886 0.02685 0.19760 0.23381 1.17437 0.81398 0.75489 0.55430 0.91895 0.96510 0.73825 0.05082 0.16706 0.21785 1.17415 0.81431 0.72153 0.71978 0.88615 0.92250 0.94214 0.14258 0.21099 0.23592 1.17440 0.81410 0.75746 0.52036 0.94039 0.93227 0.74332 0.06527 0.03325 0.23939 1.17437 0.81413 0.75458 0.51981 0.94773 0.91866 0.75965 0.14544 -0.04184 0.24379 0.49122 0.18510 0.51300 0.21182 0.51093 0.21620 0.50734 0.23632 0.51566 0.28382 0.50734 0.23633 0.51832 0.24856 0.51858 0.24597 0.48292 0.17642 3.4023 3.0462 -0.0026 4.5667 -50.4871 -84.0841 -78.6779 0.6490 0.0023 0.0024 20.5960 -13.0011 -7.5948 0.6490 0.0023 0.0024 15.6360 47.0134 -0.0596 4.8079 5.1734 -0.0207 2.4412 -4.1120 -0.0729 -0.0060 -1568.6165 -1180.6529 -87.7762 6.9376 -0.0823 13.2468 0.4325 -0.1207 0.3729 -383.7576 -340.7805 -197.8395 0.0232 -0.0503 0.4897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:11,12,13,9,10,6,4,5,7,8,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22OO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s4;s3;s1s4s6;s2s3s5;s4;s5;s6;s9;s10s12;s3;s9;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586826 0.000000 3.725204 2.328155 0.000000 2.416094 3.726883 2.792464 0.000000 3.737115 2.450830 2.423060 1.433961 0.000000 2.470924 3.651266 1.406821 2.466121 2.861443 0.000000 1.411887 4.176214 2.394821 1.452789 2.490170 1.383584 0.000000 4.315662 1.272765 1.409855 2.536516 1.479534 2.518025 2.906368 0.000000 2.799055 4.913164 4.217824 1.425439 2.464823 3.772722 2.513633 3.829949 0.000000 4.886573 2.916345 3.728558 2.470675 1.418872 4.280282 3.790936 2.496848 2.836429 0.000000 3.072743 4.783572 2.468481 3.900417 4.366066 1.511519 2.583461 3.825509 5.096123 5.784372 0.000000 4.203339 5.143245 5.062203 2.452595 2.828276 4.918710 3.792163 4.307605 1.404287 2.446314 6.335921 0.000000 5.076187 4.319860 4.872219 2.845386 2.449259 5.129148 4.297898 3.791428 2.456269 1.404570 6.631691 1.423080 0.000000 4.560353 2.483229 1.024568 3.816978 3.339283 2.101231 3.317564 2.058070 5.242282 4.540130 2.592035 6.058107 5.772954 0.000000 2.424496 5.864045 4.845644 2.173248 3.449918 4.104674 2.727452 4.705754 1.093310 3.929671 5.218707 2.180892 3.453857 5.856237 0.000000 5.847262 2.565473 4.053499 3.447530 2.157902 4.891087 4.646798 2.663814 3.930984 1.095019 6.345784 3.453499 2.191042 4.682454 5.024075 0.000000 3.830393 4.940806 2.775840 4.523690 4.839762 2.172390 3.303264 4.131447 5.751420 6.227998 1.106961 6.941899 7.151130 2.644997 5.917158 6.698399 0.000000 2.699516 5.749970 3.423122 4.207137 4.971482 2.192120 2.762622 4.691472 5.185619 6.375161 1.104154 6.527970 7.042175 3.676622 5.073580 7.061866 1.773891 0.000000 3.830620 4.940646 2.775690 4.523775 4.839760 2.172389 3.303382 4.131344 5.751551 6.227992 1.106960 6.942002 7.151175 2.644720 5.917335 6.698349 1.789369 1.773893 0.000000 4.842125 6.217852 6.131435 3.444405 3.924061 5.892769 4.677538 5.403334 2.167222 3.436321 7.256442 1.095797 2.184206 7.135431 2.512733 4.360905 7.882262 7.341988 7.882387 0.000000 6.142673 4.987983 5.850960 3.940591 3.443030 6.199316 5.393130 4.668297 3.444849 2.172653 7.706678 2.187012 1.095232 6.702438 4.356541 2.535529 8.203476 8.135832 8.203512 2.513380 0.000000 0.987820 6.047955 3.949333 3.269879 4.476905 2.559258 1.995926 4.805491 3.784056 5.722760 2.627054 5.188002 6.018470 4.624601 3.378909 6.626897 3.372691 1.957623 3.372764 5.825089 7.095325 0.000000 1.1906845 0.7644388 0.4669369 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4402 LenP2D= 15519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.69D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.674488378591 -590.572046271549 0.102442107042 -590.843083851452 -0.271037579903 -590.896832541650 -0.053748690199 -590.924034607803 -0.027202066153 -590.928060690178 -0.004026082375 -590.928357688573 -0.000296998395 -590.928386825717 -0.000029137143 -590.928397406590 -0.000010580873 -590.928354866314 0.000042540277 -590.928354556383 0.000000309930 -590.928355145530 -0.000000589147 -590.928355159701 -0.000000014171 -590.928355197116 -0.000000037415 -590.928355198116 -0.000000001000 -590.928355198210 -0.000000000095 -590.928355198247 -0.000000000036 -590.928355198247 0.000000000000 -590.928355198 18 5.886392823006e+02 -2.887796761998e+03 9.538386298318e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33856694e+00 1.19845035e+00 -1.01101299e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.011647858 0.023886115 -0.000023182 -0.022639472 -0.074013161 0.000052123 -0.006555943 0.025330332 -0.000018087 0.016042353 0.002848732 0.000000155 0.000322889 -0.009601229 0.000007953 -0.001997212 -0.011101662 -0.000000112 -0.015452944 -0.006973253 0.000009871 0.028042538 0.047096372 -0.000032371 0.007287480 0.011389824 -0.000007418 0.003476456 -0.013116259 0.000009169 0.007973563 0.000002368 0.000006896 -0.010065934 0.004874807 -0.000004688 -0.011589669 0.000745799 -0.000002268 -0.002827006 -0.004009484 0.000002261 0.000206161 0.000738074 -0.000000572 0.001251451 -0.000843064 0.000000928 0.001761583 -0.000796857 0.002946959 0.003249773 0.000952286 -0.000001118 0.001762164 -0.000802981 -0.002947168 -0.002212307 0.002797720 -0.000002559 -0.004092779 -0.001503645 0.000000817 -0.005591004 0.002099163 0.000002411 0.074013161 0.013472389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.936824364860 -590.936831119783 -0.000006754924 -590.936798754491 0.000032365292 -590.936854138222 -0.000055383731 -590.936855783289 -0.000001645067 -590.936855872365 -0.000000089075 -590.936855889783 -0.000000017418 -590.936855890116 -0.000000000333 -590.936855890142 -0.000000000026 -590.936855890157 -0.000000000015 -590.936855890146 0.000000000011 -590.936855890 11 5.880949184287e+02 -2.872858457190e+03 9.466776116795e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 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 -18.802592 -18.724781 -14.049306 -9.998467 -9.973487 -9.966755 -9.933145 -9.930608 -9.921348 -9.913708 -9.910041 -9.908883 -9.908570 -0.979885 -0.942457 -0.871119 -0.787876 -0.726948 -0.711794 -0.689389 -0.645069 -0.598648 -0.580639 -0.543350 -0.518640 -0.503218 -0.465684 -0.449102 -0.419706 -0.406319 -0.399467 -0.394117 -0.382282 -0.379216 -0.376439 -0.345833 -0.345507 -0.333235 -0.320619 -0.312458 -0.303461 -0.271815 -0.240769 -0.228577 -0.201925 -0.175476 -0.068470 -0.061198 0.006452 0.008203 0.031122 0.048672 0.085361 0.107870 0.114570 0.123874 0.131367 0.134608 0.142778 0.152930 0.162841 0.168068 0.174938 0.203268 0.214732 0.215464 0.221321 0.235960 0.255302 0.258975 0.262511 0.268559 0.287043 0.293015 0.307524 0.316826 0.316883 0.331717 0.337931 0.355594 0.362998 0.363396 0.372966 0.374440 0.384911 0.413795 0.416956 0.428073 0.433416 0.443739 0.456272 0.460579 0.470230 0.487976 0.500118 0.531240 0.543568 0.568912 0.599037 0.615357 0.625414 0.633250 0.672970 0.698196 0.715952 0.721693 0.731025 0.761774 0.807478 0.809680 0.825044 0.858715 0.871345 0.895050 0.912890 0.944468 0.979174 0.994927 1.006044 1.028302 1.034216 1.068626 1.080323 1.098896 1.134614 1.149002 1.175999 1.195695 1.246737 1.251186 1.321543 1.382715 1.478352 1.697521 1.747271 22.266318 22.469801 22.538945 22.574720 22.575740 22.614699 22.669222 22.694287 22.735810 22.781311 31.472914 41.510627 41.584064 29.117026 29.117774 22.044425 15.956283 15.954850 15.956124 15.955913 15.953280 15.952615 15.955807 15.955680 15.954389 15.954407 2.559004 2.354594 2.164712 1.539387 1.801796 1.530964 1.627382 1.647829 1.565226 1.712643 1.642950 1.623332 1.415564 1.422119 1.491954 1.002632 1.455003 1.438737 1.469826 1.295126 1.129864 1.321986 2.159906 1.578928 2.048621 1.164646 1.662913 1.625064 1.819488 1.394692 1.313538 2.374203 1.864256 1.646201 1.505364 1.895848 1.475205 1.781980 1.475031 1.167311 1.459015 1.663208 1.406192 1.882954 1.175030 1.290017 1.134621 1.615490 1.329472 1.471329 1.399756 1.405619 1.836733 1.370717 1.638096 1.790118 1.251001 1.691142 1.594671 1.576588 1.301665 1.819890 1.756035 1.320031 1.556438 2.031261 2.034782 1.488327 1.535798 1.736214 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13230 0.85946 0.94703 0.89971 1.08432 1.04125 1.33042 0.28897 0.32326 0.53143 1.13251 0.85920 0.97032 0.86359 1.29710 1.02800 1.05263 0.45208 0.22700 0.39317 1.15918 0.83109 0.82806 0.74803 0.99141 0.97667 1.14579 0.15441 0.09766 0.46503 1.17433 0.81383 0.75471 0.43505 0.90742 0.92594 0.78051 -0.09487 -0.18361 0.22078 1.17431 0.81383 0.74885 0.49380 0.92160 0.89890 0.80020 -0.03670 -0.19168 0.23657 1.17427 0.81416 0.74667 0.32034 0.90981 0.82285 0.85532 -0.06393 0.01382 0.23036 1.17430 0.81390 0.75501 0.38508 0.93944 0.75942 0.86887 -0.00918 0.03386 0.22174 1.17449 0.81395 0.78623 0.21880 0.85545 0.88692 0.76135 0.23786 0.07611 0.17967 1.17437 0.81404 0.75187 0.55111 0.91319 0.94892 0.75455 0.03080 0.19338 0.23815 1.17439 0.81399 0.75517 0.56566 0.91220 0.96286 0.73332 0.04861 0.16309 0.21920 1.17417 0.81433 0.72101 0.72611 0.87156 0.92640 0.93871 0.14166 0.22581 0.23094 1.17443 0.81412 0.75723 0.53180 0.93276 0.92602 0.73975 0.06920 0.02959 0.24318 1.17441 0.81415 0.75454 0.53347 0.94196 0.91108 0.75382 0.14049 -0.03500 0.24697 0.49022 0.18061 0.51233 0.21506 0.50961 0.21567 0.50530 0.23937 0.51231 0.27812 0.50530 0.23939 0.51576 0.25460 0.51544 0.25239 0.48493 0.16831 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 O O N C C C C C C C C C C H H H H H H H H H -0.438145 -0.275602 -0.397317 0.265904 0.140327 0.176324 0.057559 0.009165 -0.370360 -0.348494 -0.770677 -0.218084 -0.235883 0.329167 0.272611 0.274729 0.255328 0.209569 0.255311 0.229638 0.232167 0.346762 0.00000 1.40537760e+00 1.31960494e+00 -1.05205028e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5721 3.3541 -0.0027 4.9000 -49.8225 -85.2282 -79.0744 0.9392 0.0029 0.0040 21.5525 -13.8532 -7.6993 0.9392 0.0029 0.0040 17.1186 51.4199 -0.0603 5.4429 6.4075 -0.0216 3.0166 -4.3707 -0.0766 -0.0038 -1577.3359 -1226.8060 -88.6915 9.5270 -0.0790 16.2166 0.4651 -0.1187 0.3909 -388.4548 -345.2201 -204.5210 0.0281 -0.0503 -1.0478 0 -590.9368559 4.276E-9 1.782E-4 16.0237808,-10.2995252,-5.7242556,0.6982638,0.002151,0.0029723 C01 [X(C10H9N1O2)] 1.4053776 1.3196049 -0.0010521 @ -0.000043229 0.000017031 -0.000001336 -0.000197487 -0.000410588 0.000000232 0.000154694 -0.000598623 0.000000653 -0.000092125 0.000179203 0.000000180 -0.000144219 -0.000470557 0.000000395 0.000253298 0.000492592 -0.000000970 0.000094255 -0.000290545 0.000000759 0.000127748 0.000864423 -0.000001396 0.000027903 0.000038444 0.000000166 -0.000000233 -0.000002307 -0.000000043 -0.000101249 0.000003114 0.000000195 -0.000044481 -0.000016082 0.000000059 0.000017725 0.000067883 -0.000000083 -0.000118089 0.000070120 -0.000000143 -0.000039715 -0.000021223 0.000000214 0.000000949 0.000030196 -0.000000200 -0.000007068 0.000012500 -0.000019599 0.000000399 -0.000047159 -0.000000010 -0.000007112 0.000012792 0.000019460 0.000006455 -0.000003558 0.000000174 0.000012492 0.000017758 -0.000000061 0.000099089 0.000054587 0.000001352 166.11249999999995 AuxInfo=1/0/N:11,12,13,9,10,6,4,5,7,8,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22OO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s4;s3;s1s4s6;s2s3s5;s4;s5;s6;s9;s10s12;s3;s9;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000224567 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:11,12,13,9,10,6,4,5,7,8,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22OO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s4;s3;s1s4s6;s2s3s5;s4;s5;s6;s9;s10s12;s3;s9;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3141.inp" -scrdir="/scratch/" chk=000224567-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 000224567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000865 0.000175 0.002222 0.000704 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.496263e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 747.1490918098 148 348 148 46 46 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 22 22 22 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 0 166.11249999999995 AuxInfo=1/0/N:11,12,13,9,10,6,4,5,7,8,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22OO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s4;s3;s1s4s6;s2s3s5;s4;s5;s6;s9;s10s12;s3;s9;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586826 0.000000 3.725204 2.328155 0.000000 2.416094 3.726883 2.792464 0.000000 3.737115 2.450830 2.423060 1.433962 0.000000 2.470925 3.651266 1.406821 2.466122 2.861443 0.000000 1.411887 4.176214 2.394820 1.452789 2.490170 1.383584 0.000000 4.315662 1.272765 1.409855 2.536517 1.479535 2.518025 2.906368 0.000000 2.799055 4.913164 4.217824 1.425439 2.464823 3.772722 2.513633 3.829949 0.000000 4.886572 2.916345 3.728557 2.470675 1.418872 4.280282 3.790936 2.496848 2.836428 0.000000 3.072744 4.783573 2.468481 3.900417 4.366066 1.511519 2.583461 3.825509 5.096123 5.784372 0.000000 4.203338 5.143245 5.062203 2.452594 2.828276 4.918709 3.792163 4.307605 1.404287 2.446314 6.335921 0.000000 5.076187 4.319859 4.872219 2.845385 2.449259 5.129148 4.297898 3.791428 2.456269 1.404570 6.631690 1.423080 0.000000 4.560354 2.483229 1.024569 3.816979 3.339284 2.101231 3.317564 2.058070 5.242283 4.540130 2.592035 6.058107 5.772954 0.000000 2.424496 5.864045 4.845644 2.173248 3.449918 4.104673 2.727452 4.705754 1.093309 3.929670 5.218706 2.180892 3.453856 5.856237 0.000000 5.847262 2.565472 4.053499 3.447530 2.157902 4.891087 4.646797 2.663814 3.930984 1.095020 6.345784 3.453499 2.191042 4.682454 5.024074 0.000000 3.830393 4.940806 2.775840 4.523690 4.839762 2.172390 3.303264 4.131447 5.751420 6.227997 1.106961 6.941899 7.151129 2.644997 5.917157 6.698399 0.000000 2.699516 5.749970 3.423122 4.207137 4.971482 2.192120 2.762622 4.691472 5.185619 6.375161 1.104154 6.527970 7.042174 3.676622 5.073579 7.061866 1.773891 0.000000 3.830621 4.940647 2.775690 4.523776 4.839760 2.172389 3.303381 4.131344 5.751551 6.227992 1.106960 6.942002 7.151174 2.644721 5.917335 6.698349 1.789369 1.773892 0.000000 4.842124 6.217852 6.131434 3.444405 3.924061 5.892769 4.677538 5.403334 2.167222 3.436321 7.256442 1.095798 2.184207 7.135432 2.512733 4.360905 7.882262 7.341988 7.882387 0.000000 6.142673 4.987983 5.850960 3.940592 3.443031 6.199316 5.393131 4.668298 3.444848 2.172654 7.706678 2.187012 1.095233 6.702439 4.356540 2.535530 8.203476 8.135833 8.203513 2.513380 0.000000 0.987820 6.047955 3.949332 3.269879 4.476905 2.559258 1.995926 4.805491 3.784056 5.722759 2.627054 5.188002 6.018469 4.624601 3.378909 6.626896 3.372692 1.957623 3.372764 5.825089 7.095324 0.000000 C10H9NO2 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 0 166.11249999999995 AuxInfo=1/0/N:11,12,13,9,10,6,4,5,7,8,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22OO1NC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;s4;s3;s1s4s6;s2s3s5;s4;s5;s6;s9;s10s12;s3;s9;s10;s11;s11;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1906845 0.7644389 0.4669369 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= 4656 NPrTT= 24171 LenC2= 4402 LenP2D= 15519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.69D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.685131398746 -590.504609005711 0.180522393035 -590.848383589506 -0.343774583795 -590.904700233811 -0.056316644304 -590.930742502887 -0.026042269076 -590.936372888362 -0.005630385475 -590.936894413344 -0.000521524982 -590.936946445307 -0.000052031962 -590.936959994768 -0.000013549462 -590.936870257653 0.000089737115 -590.936869296611 0.000000961042 -590.936870597475 -0.000001300864 -590.936870569285 0.000000028190 -590.936870627856 -0.000000058571 -590.936870629216 -0.000000001360 -590.936870629328 -0.000000000112 -590.936870629333 -0.000000000005 -590.936870629351 -0.000000000018 -590.936870629 18 5.880948761600e+02 -2.872858411231e+03 9.466775726321e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.80D-15 1.45D-09 XBig12= 4.93D+02 1.27D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 1.38D+02 2.47D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 6.60D-01 9.68D-02. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 4.36D-04 2.57D-03. 51 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 6.46D-08 3.42D-05. 11 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 1.32D-11 4.87D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 1.43D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 328 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.551 -6.189 141.503 0.001 0.000 52.727 353.636 -18.431 340.794 0.002 0.000 79.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT857.200S Sat Dec 2 06:20:01 2017 -18.80259 -18.72478 -14.04931 -9.99847 -9.97349 -9.96676 -9.93314 -9.93061 -9.92135 -9.91371 -9.91004 -9.90888 -9.90857 -0.97988 -0.94246 -0.87112 -0.78788 -0.72695 -0.71179 -0.68939 -0.64507 -0.59865 -0.58064 -0.54335 -0.51864 -0.50322 -0.46569 -0.44910 -0.41971 -0.40632 -0.39947 -0.39412 -0.38228 -0.37922 -0.37644 -0.34583 -0.34551 -0.33323 -0.32062 -0.31246 -0.30346 -0.27182 -0.24077 -0.22858 -0.20193 -0.17548 -0.06847 -0.06120 0.00645 0.00820 0.03112 0.04867 0.08536 0.10786 0.11457 0.12387 0.13137 0.13460 0.14278 0.15293 0.16284 0.16807 0.17494 0.20327 0.21472 0.21546 0.22132 0.23596 0.25530 0.25897 0.26250 0.26856 0.28704 0.29301 0.30753 0.31682 0.31689 0.33171 0.33793 0.35559 0.36300 0.36339 0.37296 0.37444 0.38491 0.41379 0.41695 0.42808 0.43341 0.44374 0.45627 0.46058 0.47022 0.48798 0.50012 0.53124 0.54356 0.56891 0.59904 0.61535 0.62541 0.63324 0.67297 0.69819 0.71595 0.72169 0.73103 0.76177 0.80748 0.80968 0.82504 0.85871 0.87135 0.89505 0.91289 0.94446 0.97917 0.99492 1.00604 1.02830 1.03422 1.06862 1.08033 1.09890 1.13461 1.14900 1.17599 1.19570 1.24674 1.25118 1.32154 1.38271 1.47835 1.69752 1.74727 22.26632 22.46980 22.53894 22.57472 22.57574 22.61470 22.66922 22.69429 22.73581 22.78131 31.47291 41.51063 41.58406 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 O O N C C C C C C C C C C H H H H H H H H H -0.438153 -0.275581 -0.397307 0.265949 0.140307 0.176327 0.057543 0.009151 -0.370392 -0.348484 -0.770695 -0.218093 -0.235875 0.329163 0.272618 0.274727 0.255332 0.209576 0.255316 0.229639 0.232171 0.346763 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.091390 -0.275581 -0.068143 0.265949 0.140307 0.176327 0.057543 0.009151 -0.097775 -0.073758 -0.050471 0.011545 -0.003705 0.00000 -1.44682359e+00 -1.27399152e+00 -2.44186323e-04 1.78551205e+02 -6.18888217e+00 1.41502894e+02 5.57297307e-04 4.44002864e-04 5.27272249e+01 -32.0976 -0.0007 -0.0004 0.0003 8.6401 14.0989 16.1812 87.9332 133.0000 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 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 -31.6675 87.9144 132.9978 154.7734 201.6610 249.2234 256.0006 303.9599 340.3757 375.0191 420.4920 426.9701 461.8005 489.1539 515.4287 605.2025 627.7104 635.2266 644.2776 700.0916 722.4712 782.0087 791.5573 797.8913 903.2822 912.7188 986.3300 995.9333 1006.8603 1028.4245 1038.3935 1081.2719 1118.8229 1161.9122 1166.1616 1184.0872 1256.5420 1268.4415 1288.1448 1374.6221 1398.8590 1408.4828 1424.1321 1452.1119 1461.4361 1477.5468 1492.5423 1559.1689 1612.9597 1630.5532 1651.6357 2970.3907 3047.6824 3072.6631 3132.1032 3148.4489 3165.1784 3177.6754 3515.9986 3599.3696 1.0304 3.8806 4.6453 5.3949 1.5309 4.5324 2.0923 3.5614 6.3892 6.4979 6.5346 3.2496 7.8289 3.6941 7.4159 4.0776 4.1127 1.8128 5.7798 6.2784 1.8855 1.8910 4.8581 2.4672 1.4600 3.8924 1.3739 1.7225 1.3299 2.2367 1.4515 2.5814 3.7776 1.4499 1.4760 1.4211 2.6390 2.0947 2.7576 1.8842 8.0846 1.4848 2.0608 2.6356 1.0411 1.0950 3.7836 7.0003 5.3300 5.8601 7.3277 1.0376 1.0991 1.0963 1.0862 1.0905 1.0968 1.0971 1.0767 1.0655 0.0006 0.0177 0.0484 0.0761 0.0367 0.1659 0.0808 0.1939 0.4361 0.5384 0.6807 0.3490 0.9837 0.5208 1.1608 0.8799 0.9548 0.4310 1.4135 1.8131 0.5798 0.6813 1.7934 0.9254 0.7018 1.9105 0.7875 1.0066 0.7943 1.3938 0.9221 1.7782 2.7860 1.1533 1.1826 1.1740 2.4549 1.9857 2.6959 2.0977 9.3208 1.7355 2.4626 3.2744 1.3101 1.4085 4.9660 10.0265 8.1700 9.1796 11.7773 5.3941 6.0147 6.0985 6.2784 6.3692 6.4738 6.5270 7.8425 8.1329 2.2955 3.4110 1.2606 1.8134 82.0234 5.4637 53.3739 3.4834 9.8872 1.5326 0.1736 2.9829 0.1982 0.2501 0.5480 10.0115 2.2906 12.0877 1.9988 12.9019 105.4232 65.7616 6.9223 9.7453 0.2509 59.9897 4.1926 2.3868 0.0272 10.4320 4.9457 13.6288 88.4603 75.0546 5.5854 23.5997 44.7269 6.3520 21.7743 4.0737 41.5555 15.4928 10.5704 4.3999 15.8025 19.6746 22.1513 17.3150 202.0233 206.0121 73.4547 47.1403 14.5012 26.2773 6.9607 9.8278 15.0875 12.1608 43.9248 19.7990 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 -0.05 0.48 -0.27 0.00 0.00 0.60 0.05 -0.48 -0.27 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.16 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 -0.09 0.00 0.00 -0.29 0.00 0.00 -0.10 0.00 0.00 -0.17 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.13 -0.18 0.11 -0.44 0.00 0.00 -0.21 0.18 -0.11 -0.44 0.00 0.00 -0.15 0.00 0.00 -0.29 0.00 0.00 0.33 0.00 0.00 0.25 0.00 0.00 0.02 0.00 0.00 -0.21 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.25 0.00 0.00 0.23 0.00 0.00 0.07 0.00 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 -0.32 0.00 0.00 -0.42 0.00 0.00 0.39 0.08 0.09 0.07 0.00 0.00 0.20 -0.08 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