Gaussian 09 GINC-KIMIK2031 CBGUSER 000243507 EM64L-G09RevD.01 20-Jan-2018 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 202.1661999999999 0 1 AuxInfo=1/0/N:12,11,10,9,13,7,6,14,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21SOOO1N2C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s9;s10;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13745.inp" -scrdir="/scratch/" chk=000243507.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 000243507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 6 6 7 9 9 10 10 11 11 12 13 13 13 6 8 8 13 14 21 14 7 8 7 9 10 11 15 12 16 12 17 18 14 19 20 1.7539 1.7914 1.3408 1.4687 1.3797 0.9961 1.2005 1.4245 1.3148 1.4253 1.3888 1.4014 1.3979 1.0889 1.3948 1.0891 1.4058 1.0892 1.0907 1.5092 1.1099 1.1099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 14 7 1 1 7 5 5 6 1 1 2 6 6 11 7 7 12 9 9 12 10 10 11 2 2 2 14 14 19 3 3 4 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 8 13 21 8 7 9 9 6 10 10 2 5 5 11 15 15 12 16 16 12 17 17 11 18 18 14 19 20 19 20 20 4 13 13 88.2227 115.1786 112.686 109.6714 110.341 128.2614 121.3976 114.9011 125.0037 120.0951 113.731 116.8637 129.4053 118.0018 121.2699 120.7283 118.1445 120.0897 121.7658 120.9996 119.6027 119.3977 121.3614 119.4264 119.2123 103.8649 109.331 109.3948 112.4402 112.4058 109.2338 120.8346 107.0938 132.0716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 13 13 8 8 8 21 21 8 8 7 7 1 1 9 9 1 1 7 7 5 5 6 6 6 6 15 15 7 7 16 16 9 9 17 17 2 2 19 19 20 20 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 6 6 8 8 8 8 13 13 13 14 14 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 7 9 2 5 1 5 14 19 20 4 13 6 10 1 2 5 10 5 10 11 15 11 15 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10 18 3 4 3 4 3 4 -0.0022 179.9995 -179.9948 0.0003 -179.9961 0.0095 179.6017 -60.1829 59.3952 -0.0094 179.9664 -0.0034 179.9987 0.0016 179.9959 0.0036 -179.9983 -179.9979 0.0001 179.9981 -0.0016 0.0 -179.9998 179.9977 -0.0021 -0.0001 -179.9999 -0.0001 -179.9999 179.9996 -0.0002 0.0 180.0 179.9998 -0.0003 0.0001 -179.9998 179.9999 0.0 179.5339 -0.4941 61.4458 -118.5822 -62.319 117.653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 126 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4609 LenP2D= 15445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.95D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00642 0.00780 0.01402 0.01744 0.01826 0.01938 0.01953 0.02038 0.02055 0.02083 0.02086 0.02120 0.02149 0.02181 0.02474 0.04245 0.06544 0.06994 0.10903 0.14087 0.15050 0.15755 0.16000 0.16001 0.16046 0.16422 0.21209 0.22285 0.22413 0.23170 0.24746 0.25000 0.25090 0.25639 0.26224 0.27302 0.28887 0.31903 0.32630 0.32718 0.34742 0.34908 0.34910 0.34977 0.37605 0.38551 0.41590 0.42240 0.43640 0.45530 0.45940 0.47869 0.48017 0.48766 0.56676 0.61625 0.97871 RFO step: Lambda=-6.80896844D-07. 1 2 0.00065492 0.00000033 0.00000049 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.44808 3.47759 2.58782 2.78241 2.65199 1.88058 2.34593 2.67135 2.48182 2.71058 2.65726 2.67105 2.67332 2.06763 2.66470 2.06737 2.68261 2.06939 2.06939 2.87062 2.08842 2.08855 1.49770 1.99562 1.91274 1.93328 1.92710 2.23144 2.12465 2.01379 2.18386 2.08554 2.02077 2.05290 2.20952 2.05937 2.12061 2.10320 2.07674 2.08236 2.12408 2.10951 2.08225 2.09143 2.11056 2.08622 2.08641 1.87501 1.92679 1.92666 1.92909 1.92885 1.87800 2.15785 1.88095 2.24439 0.00005 -3.14152 3.14150 -0.00007 -3.14157 0.00000 3.13845 -1.04005 1.03413 0.00000 3.13936 -0.00002 3.14157 0.00007 -3.14150 -0.00003 3.14156 3.14154 -0.00005 3.14159 -0.00002 0.00002 -3.14158 -3.14155 0.00001 0.00004 -3.14158 0.00002 -3.14159 -3.14157 0.00001 -0.00001 3.14158 -3.14157 0.00002 -0.00002 3.14157 3.14158 -0.00001 3.13673 -0.00724 1.03350 -2.11047 -1.04353 2.09569 -0.00009 -0.00012 0.00002 0.00021 0.00007 0.00001 -0.00009 0.00018 0.00026 0.00007 0.00009 -0.00005 -0.00001 0.00004 0.00006 0.00001 0.00002 0.00001 0.00002 0.00014 -0.00004 -0.00005 0.00015 0.00022 0.00013 0.00003 0.00000 0.00005 -0.00005 -0.00006 0.00003 0.00002 0.00010 -0.00012 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00007 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00005 0.00002 -0.00002 0.00005 -0.00098 0.00010 -0.00012 0.00056 0.00044 0.00001 -0.00006 0.00019 0.00048 0.00020 0.00028 -0.00011 -0.00011 0.00012 0.00007 0.00003 0.00010 0.00003 0.00003 0.00044 -0.00016 -0.00016 0.00029 0.00014 0.00030 0.00002 0.00018 0.00030 -0.00049 -0.00014 -0.00013 0.00028 0.00058 -0.00036 -0.00022 0.00026 -0.00016 -0.00011 0.00006 -0.00008 0.00002 0.00005 -0.00006 0.00001 -0.00016 0.00010 0.00006 -0.00007 -0.00008 -0.00005 -0.00004 -0.00008 0.00032 0.00033 -0.00036 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00032 -0.00046 -0.00015 -0.00074 0.00075 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00108 0.00050 -0.00092 0.00067 -0.00124 0.00035 0.00006 -0.00063 -0.00008 0.00004 -0.00024 -0.00002 -0.00017 0.00026 0.00000 0.00001 -0.00005 -0.00002 0.00004 -0.00001 0.00003 -0.00002 -0.00005 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00021 0.00048 0.00055 0.00007 -0.00014 -0.00001 0.00015 -0.00012 0.00019 -0.00007 -0.00016 -0.00003 0.00019 -0.00007 0.00006 0.00001 -0.00008 0.00014 -0.00006 -0.00008 0.00014 -0.00007 0.00015 -0.00005 -0.00010 0.00019 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00003 0.00009 -0.00012 0.00001 0.00001 0.00002 -0.00001 -0.00007 -0.00004 0.00040 0.00052 0.00028 0.00001 0.00013 -0.00001 -0.00001 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 0.00036 0.00048 0.00023 0.00036 0.00048 0.00061 -0.00092 -0.00053 -0.00020 0.00060 0.00020 -0.00001 -0.00023 0.00045 0.00048 0.00021 0.00023 -0.00013 -0.00007 0.00011 0.00010 0.00001 0.00006 0.00002 0.00006 0.00047 -0.00014 -0.00015 0.00051 0.00062 0.00085 0.00009 0.00004 0.00030 -0.00034 -0.00026 0.00005 0.00021 0.00042 -0.00038 -0.00003 0.00019 -0.00010 -0.00009 -0.00002 0.00006 -0.00004 -0.00003 0.00009 -0.00006 -0.00002 0.00005 -0.00004 0.00013 -0.00008 -0.00005 -0.00003 -0.00008 0.00012 0.00036 -0.00027 -0.00009 0.00000 0.00001 0.00002 -0.00002 -0.00005 -0.00001 0.00007 0.00006 0.00013 -0.00072 0.00088 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00072 0.00099 -0.00068 0.00102 -0.00075 0.00095 3.44716 3.47706 2.58762 2.78301 2.65218 1.88057 2.34569 2.67180 2.48231 2.71079 2.65749 2.67092 2.67324 2.06774 2.66480 2.06737 2.68266 2.06941 2.06945 2.87108 2.08828 2.08840 1.49821 1.99623 1.91359 1.93338 1.92714 2.23173 2.12431 2.01353 2.18391 2.08575 2.02118 2.05252 2.20948 2.05956 2.12051 2.10311 2.07672 2.08242 2.12404 2.10948 2.08233 2.09137 2.11054 2.08627 2.08637 1.87514 1.92671 1.92660 1.92906 1.92877 1.87812 2.15821 1.88068 2.24430 0.00005 -3.14151 3.14152 -0.00009 3.14157 -0.00001 3.13852 -1.03999 1.03425 -0.00073 3.14024 -0.00004 3.14156 0.00009 -3.14152 -0.00002 3.14156 3.14155 -0.00006 3.14159 -0.00002 0.00002 -3.14158 -3.14156 0.00001 0.00005 -3.14157 0.00002 -3.14159 -3.14157 0.00001 -0.00001 3.14158 -3.14158 0.00001 -0.00002 3.14157 3.14158 -0.00001 3.13601 -0.00625 1.03281 -2.10945 -1.04428 2.09664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000061 0.002342 0.000655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.100867e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 5 5 6 6 7 9 9 10 10 11 11 12 13 13 13 6 8 8 13 14 21 14 7 8 7 9 10 11 15 12 16 12 17 18 14 19 20 1.8246 1.8403 1.3694 1.4724 1.4034 0.9952 1.2414 1.4136 1.3133 1.4344 1.4062 1.4135 1.4147 1.0941 1.4101 1.094 1.4196 1.0951 1.0951 1.5191 1.1051 1.1052 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 8 14 7 1 1 7 5 5 6 1 1 2 6 6 11 7 7 12 9 9 12 10 10 11 2 2 2 14 14 19 3 3 4 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 8 13 21 8 7 9 9 6 10 10 2 5 5 11 15 15 12 16 16 12 17 17 11 18 18 14 19 20 19 20 20 4 13 13 85.8121 114.3405 109.5918 110.769 110.4148 127.8518 121.7333 115.3814 125.126 119.4926 115.7814 117.6226 126.596 117.9932 121.5021 120.5046 118.9887 119.3107 121.7006 120.8659 119.304 119.8301 120.9262 119.5314 119.5423 107.4302 110.397 110.3892 110.5289 110.5152 107.6015 123.6356 107.7703 128.594 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 8 8 6 6 13 13 8 8 8 21 21 8 8 7 7 1 1 9 9 1 1 7 7 5 5 6 6 6 6 15 15 7 7 16 16 9 9 17 17 2 2 19 19 20 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 6 6 8 8 8 8 13 13 13 14 14 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 7 9 2 5 1 5 14 19 20 4 13 6 10 1 2 5 10 5 10 11 15 11 15 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10 18 3 4 3 4 3 0.0028 -179.9957 179.9949 -0.004 180.0014 0.0001 179.8197 -59.5906 59.2512 -0.0002 179.8722 -0.0013 179.9987 0.0038 -179.9949 -0.0016 179.9983 179.997 -0.003 179.9996 -0.001 0.0013 -179.9993 -179.9976 0.0009 0.0025 -179.9991 0.0009 -179.9998 -179.9985 0.0008 -0.0004 179.9993 -179.9988 0.0009 -0.0014 179.999 179.9993 -0.0003 179.7213 -0.4146 59.215 -120.9209 -59.7899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1661999999999 AuxInfo=1/0/N:12,11,10,9,13,7,6,14,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21SOOO1N2C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s9;s10;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.634408 0.000000 6.193901 3.559586 0.000000 5.054372 2.718730 2.245573 0.000000 2.658224 2.400962 5.087656 4.998154 0.000000 1.753873 3.750484 7.130087 6.424728 2.402187 0.000000 2.616384 3.556751 6.506591 6.257742 1.424509 1.425305 0.000000 1.791370 1.340830 4.676846 4.059522 1.314772 2.467833 2.240265 0.000000 2.832228 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8.734383 3.765577 2.803043 2.432716 4.664051 2.465156 1.410097 1.419574 0.000000 4.086745 1.472389 2.361838 2.490253 2.774132 4.831415 4.173821 2.388579 6.235639 5.221540 6.959704 6.532088 0.000000 5.127140 2.411523 1.403371 1.241412 4.268538 6.166783 5.648573 3.671927 7.569878 6.736940 8.394357 8.033772 1.519066 0.000000 3.138880 5.736098 9.265051 8.366156 4.593767 2.186848 3.478544 4.522654 1.094145 3.964158 2.183988 3.457154 6.909403 8.142461 0.000000 4.850794 5.151539 7.128924 7.625761 2.769777 3.449755 2.169954 4.036581 3.963950 1.094003 3.461929 2.192370 5.196205 6.705113 5.058089 0.000000 5.072331 7.202526 10.367533 9.966585 5.328484 3.411808 3.919753 5.842554 2.171842 3.448853 1.095076 2.181955 8.048452 9.473588 2.506062 4.363289 0.000000 5.706850 6.988217 9.503074 9.676832 4.669243 3.898032 3.425650 5.670565 3.450602 2.170208 2.178844 1.095075 7.391082 8.907035 4.353155 2.524835 2.504243 0.000000 4.421785 2.126853 2.625492 3.198810 2.735421 4.914415 4.096015 2.680913 6.282019 4.991098 6.877325 6.330792 1.105143 2.169409 7.030781 4.852033 7.964143 7.121734 0.000000 4.420121 2.126809 2.629866 3.194698 2.730708 4.910896 4.091382 2.678365 6.278373 4.985820 6.872919 6.325742 1.105213 2.169288 7.027706 4.846349 7.959777 7.116439 1.783687 0.000000 7.098174 4.374218 0.995162 2.426595 5.985434 8.059050 7.397077 5.578635 9.465183 8.339413 10.199418 9.699391 3.244552 1.973928 10.085058 8.122491 11.290064 10.486032 3.547283 3.549487 0.000000 1.7995677 0.2710129 0.2358938 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4596 LenP2D= 15373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.55D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1024.45810992186 -1024.28142829675 0.176681625108 -1024.68267235389 -0.401244057135 -1024.68857806123 -0.005905707345 -1024.76504134885 -0.076463287616 -1024.76829640326 -0.003255054410 -1024.76885817260 -0.000561769344 -1024.76888209623 -0.000023923621 -1024.76889250637 -0.000010410147 -1024.76893000959 -0.000037503216 -1024.76892970455 0.000000305037 -1024.76893010091 -0.000000396364 -1024.76893020076 -0.000000099849 -1024.76893023250 -0.000000031735 -1024.76893023310 -0.000000000606 -1024.76893023322 -0.000000000112 -1024.76893023323 -0.000000000010 -1024.76893023327 -0.000000000045 -1024.76893023 18 1.021575907022e+03 -4.244579460314e+03 1.281491159531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04023184e-01 7.29405278e-01 1.74264611e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.010111304 -0.035962958 0.000270047 -0.014315874 0.000998515 -0.000046799 -0.010981857 0.027330929 0.000118333 -0.009743498 -0.068685851 -0.000350566 0.001706259 0.003235461 -0.000018413 0.003871789 0.012916240 -0.000094860 -0.014904587 0.006244864 -0.000031160 0.016862998 0.005945712 -0.000048061 0.005877210 -0.010278203 0.000062399 -0.004560618 0.005477307 -0.000030977 0.010310164 -0.001152279 -0.000007036 0.009760703 0.008251904 -0.000068727 0.008923907 -0.004976065 0.000064198 0.004091587 0.053140829 0.000262417 0.001457424 -0.003493600 0.000023333 -0.001449298 0.002663879 -0.000016782 0.003768818 -0.001410600 0.000005130 0.002237005 0.002221027 -0.000017600 -0.003416025 0.000098663 -0.003810873 -0.003349058 0.000063027 0.003760071 0.003964256 -0.002628803 -0.000024076 0.068685851 0.013562932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1024.77922169979 -1024.77924999511 -0.000028295316 -1024.77924944661 0.000000548504 -1024.77925022724 -0.000000780632 -1024.77925023758 -0.000000010343 -1024.77925026437 -0.000000026791 -1024.77925026495 -0.000000000581 -1024.77925026500 -0.000000000050 -1024.77925026500 0.000000000002 -1024.77925027 9 1.020905963962e+03 -4.219360790496e+03 1.269298550402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 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 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 -88.130387 -18.835669 -18.829140 -18.788233 -14.019107 -10.060340 -10.029795 -9.993145 -9.955885 -9.952065 -9.925523 -9.918620 -9.918384 -9.916965 -7.731387 -5.753473 -5.749558 -5.741750 -1.039066 -1.022079 -0.958723 -0.897306 -0.784765 -0.746929 -0.722067 -0.685630 -0.666569 -0.596681 -0.569210 -0.551041 -0.528369 -0.486607 -0.477928 -0.467811 -0.445843 -0.439003 -0.426464 -0.407435 -0.402628 -0.394906 -0.376335 -0.367466 -0.357578 -0.342311 -0.334569 -0.324828 -0.312042 -0.295589 -0.283356 -0.276280 -0.256656 -0.247752 -0.219576 -0.213269 -0.069911 -0.064185 -0.047126 -0.033080 -0.010722 -0.003646 0.029765 0.069721 0.084412 0.095478 0.113017 0.124921 0.131213 0.134350 0.142647 0.153912 0.167561 0.173592 0.196379 0.206029 0.221859 0.227975 0.238241 0.251322 0.265429 0.273141 0.281182 0.282067 0.315874 0.325000 0.327772 0.331645 0.341504 0.347425 0.353779 0.363282 0.364290 0.373898 0.390923 0.396271 0.399638 0.413812 0.416935 0.423511 0.441245 0.469683 0.480620 0.488781 0.495950 0.524712 0.557730 0.581261 0.582710 0.596033 0.597500 0.600453 0.615669 0.615985 0.618368 0.646789 0.675262 0.698823 0.710208 0.741239 0.743604 0.765282 0.812237 0.836838 0.853000 0.865507 0.902223 0.910062 0.929576 0.971123 0.981041 0.995683 1.011587 1.052757 1.059489 1.091949 1.115748 1.130575 1.188577 1.266880 1.274111 1.440658 1.464927 1.553780 1.636708 1.728752 5.079929 5.104125 5.196191 7.472713 22.268766 22.365735 22.424350 22.524836 22.537312 22.560864 22.632538 22.653997 22.761633 31.532052 41.428824 41.491380 41.504096 191.743615 121.095859 29.115601 29.116298 29.117045 22.045544 15.957257 15.955388 15.957036 15.954685 15.953622 15.955479 15.956495 15.954952 15.956399 18.392891 17.455012 17.459745 17.472325 2.488886 2.553880 2.861436 1.938691 1.615373 2.003859 1.770263 1.734200 1.886937 1.986703 1.681080 1.611570 1.711707 1.536642 1.787538 1.195969 1.388455 1.776000 2.316143 1.487243 1.290871 1.721500 1.432672 1.808425 2.163778 1.841445 1.299714 1.982087 1.668556 2.384514 1.641570 1.489224 2.233455 2.171106 1.520996 1.598864 2.158898 1.935350 1.494883 2.156624 1.857176 2.345636 1.871802 2.289414 1.552752 1.813966 1.417515 1.357831 2.718486 1.371352 1.334846 1.848297 2.166222 1.691201 1.185088 1.265732 1.498301 1.552617 1.071425 1.304685 1.268294 1.566254 1.240850 2.093408 1.813172 1.345654 1.469405 1.318738 2.209204 2.053033 2.231729 1.401239 2.066432 1.556819 1.986391 1.545554 2.136596 2.174345 2.260080 1.499367 2.301949 2.481581 3.296944 1.617875 2.964345 2.360467 2.220772 2.437960 2.335557 2.614973 2.192277 2.312124 2.742271 2.715430 2.188638 2.231670 2.372192 2.888035 2.547005 2.663876 2.575723 2.660183 2.634876 2.698161 2.882861 2.908093 2.980125 2.906803 2.929455 3.064205 2.819102 2.954973 2.914893 2.623507 2.548370 3.005390 2.807125 2.794499 2.625411 2.674987 2.792801 3.070903 3.958868 4.847292 5.127083 5.316857 13.837066 13.887694 13.866716 29.823015 57.409885 57.407837 57.400722 57.408584 57.383989 57.404961 57.394249 57.396728 57.382238 80.069025 105.854883 105.844818 105.843698 495.344399 1.020905963962D+03 PT655.200S 2018-01-20T18:49:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O N C C C C C C C C C H H H H H H H 0.334157 -0.175005 -0.421069 -0.161882 -0.066478 -0.360978 0.333491 -0.177073 -0.256370 -0.333166 -0.242167 -0.208250 -0.341510 0.159275 0.249450 0.259164 0.234805 0.233734 0.275228 0.275328 0.389317 0.00000 -10.06034 -10.02979 -9.99315 -9.95588 -9.95206 -9.92552 -9.91862 -9.91838 -9.91696 -7.73139 -5.75347 -5.74956 -5.74175 -1.03907 -1.02208 -0.95872 -0.89731 -0.78477 -0.74693 -0.72207 -0.68563 -0.66657 -0.59668 -0.56921 -0.55104 -0.52837 -0.48661 -0.47793 -0.46781 -0.44584 -0.43900 -0.42646 -0.40744 -0.40263 -0.39491 -0.37634 -0.36747 -0.35758 -0.34231 -0.33457 -0.32483 -0.31204 -0.29559 -0.28336 -0.27628 -0.25666 -0.24775 -0.21958 -0.21327 -0.06991 -0.06418 -0.04713 -0.03308 -0.01072 -0.00365 0.02976 0.06972 0.08441 0.09548 0.11302 0.12492 0.13121 0.13435 0.14265 0.15391 0.16756 0.17359 0.19638 0.20603 0.22186 0.22797 0.23824 0.25132 0.26543 0.27314 0.28118 0.28207 0.31587 0.32500 0.32777 0.33164 0.34150 0.34742 0.35378 0.36328 0.36429 0.37390 0.39092 0.39627 0.39964 0.41381 0.41693 0.42351 0.44125 0.46968 0.48062 0.48878 0.49595 0.52471 0.55773 0.58126 0.58271 0.59603 0.59750 0.60045 0.61567 0.61599 0.61837 0.64679 0.67526 0.69882 0.71021 0.74124 0.74360 0.76528 0.81224 0.83684 0.85300 0.86551 0.90222 0.91006 0.92958 0.97112 0.98104 0.99568 1.01159 1.05276 1.05949 1.09195 1.11575 1.13058 1.18858 1.26688 1.27411 1.44066 1.46493 1.55378 1.63671 1.72875 5.07993 5.10412 5.19619 7.47271 22.26877 22.36573 22.42435 22.52484 22.53731 22.56086 22.63254 22.65400 22.76163 31.53205 41.42882 41.49138 41.50410 191.74361 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 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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 O 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 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 0.74109 1.22726 0.97904 1.00591 1.09628 0.86596 1.78980 1.79604 1.80852 0.21167 0.21062 0.20914 0.59423 0.67647 0.82966 0.29893 0.48975 0.87779 1.13235 0.85931 0.95246 0.88485 0.99261 1.13493 1.30337 0.17751 0.29826 0.45112 1.13237 0.85939 0.95392 0.88984 1.02142 1.15438 1.26872 0.23469 0.38632 0.51721 1.13257 0.85911 0.98362 0.84787 1.26913 1.09267 1.00467 0.39484 0.24152 0.36365 1.15969 0.83036 0.87891 0.74409 0.95855 1.06607 0.92062 0.03177 0.15633 0.31677 1.17441 0.81391 0.74126 0.67772 0.90123 0.85447 0.83061 0.05003 0.01160 0.28611 1.17438 0.81401 0.76902 0.32292 0.84648 0.91766 0.82307 -0.01082 -0.22119 0.20805 1.17447 0.81409 0.77806 0.44463 0.81042 0.87230 0.83318 0.03581 0.15854 0.22987 1.17437 0.81413 0.75208 0.53806 0.89741 0.94701 0.77486 -0.00868 0.14736 0.22849 1.17438 0.81410 0.75370 0.53693 0.91512 0.93627 0.76459 0.02842 0.16506 0.23658 1.17442 0.81419 0.75558 0.52664 0.93560 0.90488 0.76168 0.14863 -0.02989 0.24813 1.17441 0.81419 0.75596 0.51813 0.92150 0.92427 0.75897 0.04348 0.04725 0.25010 1.17434 0.81415 0.74984 0.63377 0.82131 0.78798 1.00437 0.06914 0.07329 0.20061 1.17466 0.81397 0.80856 0.23840 0.89357 0.81834 0.71719 0.12688 0.06899 0.17409 0.51374 0.23953 0.51217 0.23311 0.51500 0.25275 0.51520 0.25273 0.50297 0.22340 0.50290 0.22333 0.47066 0.13841 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O N C C C C C C C C C H H H H H H H 0.291837 -0.186769 -0.418262 -0.189650 -0.063173 -0.341346 0.356439 -0.151373 -0.265091 -0.325148 -0.239836 -0.208273 -0.328805 0.165357 0.246729 0.254720 0.232251 0.232069 0.273632 0.273765 0.390925 0.00000 2.84491611e-01 8.50124700e-01 -2.89766966e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7231 2.1608 -0.0074 2.2786 -66.8777 -88.4550 -89.6182 -10.9972 0.0232 -0.0471 14.7726 -6.8047 -7.9679 -10.9972 0.0232 -0.0471 -52.0555 38.7107 -0.7273 31.7771 63.0494 -0.4033 -22.7639 12.9481 -0.2686 -0.1748 -3551.7884 -773.3725 -100.4310 -260.0277 0.7975 49.7305 1.6839 0.3156 2.3040 -918.2683 -828.7891 -158.9569 -0.3170 -0.0059 7.1282 0 -1024.7792503 7.185E-9 1.04E-4 10.983064,-5.0590987,-5.9239653,-8.1761459,0.0172212,-0.0349957 C01 [X(C9H7N1O3S1)] 0.2844916 0.8501247 -0.0028977 @ 0.000052532 0.000258431 -0.000001320 0.000165238 -0.000000345 -0.000001780 -0.000036325 -0.000012834 0.000048430 0.000084344 0.000067061 0.000075692 -0.000003233 0.000176139 -0.000000588 -0.000159392 -0.000208693 0.000001739 0.000233777 0.000136752 -0.000001984 -0.000162929 -0.000470446 0.000005426 0.000071733 0.000082187 -0.000000678 -0.000094506 -0.000037427 0.000000306 0.000015645 -0.000050419 0.000000507 0.000027247 -0.000006831 -0.000000014 0.000000100 0.000126249 0.000067219 -0.000179263 -0.000096317 -0.000202955 0.000012172 -0.000036663 -0.000000124 0.000007326 0.000007123 0.000000308 0.000011553 0.000005425 -0.000000208 0.000021186 0.000011200 0.000000175 -0.000008729 -0.000007744 -0.000039166 -0.000037012 -0.000013098 0.000042149 -0.000021464 0.000070250 0.000006866 202.1661999999999 AuxInfo=1/0/N:12,11,10,9,13,7,6,14,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21SOOO1N2C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s9;s10;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000243507 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1661999999999 0 1 AuxInfo=1/0/N:12,11,10,9,13,7,6,14,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21SOOO1N2C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s9;s10;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23539.inp" -scrdir="/scratch/" chk=000243507-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 000243507 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000464 0.000105 0.018890 0.003231 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.395883e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.3770146475 162 376 162 54 54 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 21 21 21 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 0 202.1661999999999 AuxInfo=1/0/N:12,11,10,9,13,7,6,14,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21SOOO1N2C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s9;s10;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.730205 0.000000 6.360809 3.635748 0.000000 5.240896 2.768820 2.332500 0.000000 2.711553 2.396773 5.045512 5.010562 0.000000 1.824645 3.823888 7.192328 6.572331 2.407082 0.000000 2.685634 3.575527 6.459131 6.304811 1.413619 1.434378 0.000000 1.840261 1.369415 4.742493 4.137595 1.313325 2.495087 2.244952 0.000000 2.907818 5.211348 8.595540 7.940144 3.720777 1.406160 2.481217 3.898102 0.000000 4.037358 4.866700 7.363156 7.519526 2.509081 2.459992 1.413457 3.596344 2.870038 0.000000 4.172564 6.150189 9.274051 8.918464 4.233599 2.417831 2.824739 4.783970 1.414657 2.461927 0.000000 4.612869 6.007176 8.732066 8.734383 3.765576 2.803044 2.432716 4.664051 2.465156 1.410097 1.419574 0.000000 4.086745 1.472389 2.361838 2.490252 2.774133 4.831415 4.173822 2.388579 6.235640 5.221540 6.959705 6.532088 0.000000 5.127139 2.411524 1.403372 1.241411 4.268539 6.166783 5.648574 3.671927 7.569879 6.736940 8.394357 8.033773 1.519066 0.000000 3.138881 5.736098 9.265052 8.366155 4.593767 2.186849 3.478544 4.522653 1.094145 3.964158 2.183988 3.457155 6.909403 8.142461 0.000000 4.850794 5.151538 7.128924 7.625760 2.769777 3.449755 2.169953 4.036580 3.963950 1.094003 3.461928 2.192370 5.196205 6.705113 5.058089 0.000000 5.072331 7.202525 10.367534 9.966585 5.328483 3.411808 3.919752 5.842554 2.171841 3.448853 1.095075 2.181955 8.048452 9.473588 2.506061 4.363289 0.000000 5.706851 6.988216 9.503074 9.676832 4.669243 3.898032 3.425650 5.670565 3.450602 2.170207 2.178845 1.095075 7.391083 8.907035 4.353156 2.524835 2.504244 0.000000 4.421785 2.126853 2.625493 3.198810 2.735422 4.914415 4.096015 2.680913 6.282019 4.991098 6.877325 6.330792 1.105143 2.169409 7.030781 4.852033 7.964143 7.121734 0.000000 4.420120 2.126809 2.629866 3.194698 2.730708 4.910895 4.091382 2.678365 6.278373 4.985820 6.872918 6.325742 1.105214 2.169289 7.027706 4.846349 7.959776 7.116439 1.783687 0.000000 7.098174 4.374218 0.995162 2.426595 5.985434 8.059050 7.397077 5.578635 9.465183 8.339414 10.199418 9.699391 3.244552 1.973928 10.085058 8.122491 11.290063 10.486032 3.547283 3.549488 0.000000 C9H7NO3S 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 0 202.1661999999999 AuxInfo=1/0/N:12,11,10,9,13,7,6,14,8,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:21SOOO1N2C3C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s1;s5s6;s1s2s5;s6;s7;s9;s10s11;s2;s3s4s13;s9;s10;s11;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7995675 0.2710129 0.2358938 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= 5253 NPrTT= 26879 LenC2= 4596 LenP2D= 15373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.55D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1024.47036519671 -1024.20456779976 0.265797396948 -1024.67926785480 -0.474700055038 -1024.68971626525 -0.010448410452 -1024.76674305404 -0.077026788786 -1024.77695850874 -0.010215454701 -1024.77908004345 -0.002121534710 -1024.77921559573 -0.000135552280 -1024.77926141484 -0.000045819118 -1024.77926260196 -0.000001187113 -1024.77924432161 0.000018280350 -1024.77924428795 0.000000033656 -1024.77924436529 -0.000000077334 -1024.77924442811 -0.000000062827 -1024.77924444299 -0.000000014878 -1024.77924444368 -0.000000000694 -1024.77924444370 -0.000000000019 -1024.77924444372 -0.000000000015 -1024.77924444 18 1.020906054642e+03 -4.219361006702e+03 1.269298692969e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337970. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.84D-15 1.52D-09 XBig12= 4.00D+02 1.25D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.84D-15 1.52D-09 XBig12= 1.51D+02 2.65D+00. 63 vectors produced by pass 2 Test12= 8.84D-15 1.52D-09 XBig12= 8.45D-01 1.19D-01. 63 vectors produced by pass 3 Test12= 8.84D-15 1.52D-09 XBig12= 1.07D-03 3.53D-03. 56 vectors produced by pass 4 Test12= 8.84D-15 1.52D-09 XBig12= 4.67D-07 7.19D-05. 15 vectors produced by pass 5 Test12= 8.84D-15 1.52D-09 XBig12= 3.82D-11 9.83D-07. 2 vectors produced by pass 6 Test12= 8.84D-15 1.52D-09 XBig12= 4.15D-15 7.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 325 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.355 8.473 134.336 -0.056 0.023 53.086 353.027 27.627 326.837 -0.137 0.124 78.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT762.100S 2018-01-20T18:52:30.000+01:00 -88.13038 -18.83567 -18.82914 -18.78823 -14.01910 -10.06034 -10.02979 -9.99314 -9.95588 -9.95206 -9.92552 -9.91862 -9.91838 -9.91696 -7.73138 -5.75347 -5.74955 -5.74175 -1.03906 -1.02208 -0.95872 -0.89730 -0.78476 -0.74693 -0.72207 -0.68563 -0.66657 -0.59668 -0.56921 -0.55104 -0.52837 -0.48660 -0.47793 -0.46781 -0.44584 -0.43900 -0.42646 -0.40743 -0.40263 -0.39491 -0.37633 -0.36746 -0.35758 -0.34231 -0.33457 -0.32483 -0.31204 -0.29559 -0.28335 -0.27628 -0.25666 -0.24775 -0.21958 -0.21327 -0.06991 -0.06418 -0.04712 -0.03308 -0.01072 -0.00364 0.02977 0.06972 0.08441 0.09548 0.11302 0.12492 0.13121 0.13435 0.14265 0.15392 0.16757 0.17359 0.19639 0.20603 0.22186 0.22798 0.23825 0.25132 0.26545 0.27315 0.28120 0.28207 0.31588 0.32500 0.32779 0.33165 0.34151 0.34744 0.35378 0.36329 0.36429 0.37390 0.39093 0.39627 0.39967 0.41384 0.41693 0.42351 0.44126 0.46968 0.48062 0.48878 0.49595 0.52471 0.55773 0.58126 0.58270 0.59603 0.59750 0.60045 0.61567 0.61598 0.61837 0.64678 0.67525 0.69882 0.71021 0.74124 0.74360 0.76528 0.81224 0.83684 0.85300 0.86551 0.90223 0.91007 0.92958 0.97113 0.98105 0.99569 1.01159 1.05276 1.05949 1.09195 1.11576 1.13058 1.18858 1.26688 1.27411 1.44066 1.46493 1.55378 1.63671 1.72875 5.07993 5.10413 5.19618 7.47272 22.26877 22.36574 22.42435 22.52484 22.53732 22.56087 22.63254 22.65400 22.76164 31.53205 41.42882 41.49138 41.50410 191.74362 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 S O O O N C C C C C C C C C H H H H H H H 0.291834 -0.186782 -0.418267 -0.189656 -0.063200 -0.341294 0.356440 -0.151349 -0.265116 -0.325153 -0.239840 -0.208273 -0.328768 0.165364 0.246726 0.254716 0.232253 0.232064 0.273623 0.273755 0.390924 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 S O O O N C C C C C C C C C 0.291834 -0.186782 -0.027343 -0.189656 -0.063200 -0.341294 0.356440 -0.151349 -0.018390 -0.070437 -0.007587 0.023790 0.218609 0.165364 0.00000 2.64720667e-01 8.56486235e-01 2.03179055e-03 2.01355238e+02 8.47301716e+00 1.34336299e+02 -5.57616963e-02 2.29994110e-02 5.30863823e+01 -6.6532 -1.9630 -0.0016 0.0005 0.0015 5.6554 17.6109 38.8091 73.6734 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6100 38.8072 73.6640 106.6173 148.5913 187.0706 191.7280 252.5599 319.4366 354.5052 433.4883 448.3003 486.3475 492.8689 498.6657 535.3325 577.3305 584.8509 625.4410 630.8226 672.7672 716.4874 728.4393 763.6239 853.6452 861.7328 892.1700 944.0708 966.6614 983.5456 987.7901 1015.2935 1036.1724 1050.4712 1118.0259 1164.9178 1169.8050 1193.0778 1238.5672 1255.5348 1281.9559 1368.9505 1376.1958 1434.6448 1442.4456 1445.9611 1525.6207 1572.3527 1607.0875 1704.0920 3015.4499 3075.7641 3137.3340 3150.9141 3165.1253 3175.8556 3527.7577 11.6615 5.8398 7.3317 2.9897 5.0458 5.8548 9.1614 7.8529 6.2992 8.7490 3.1986 8.3476 8.1088 7.0182 1.8051 5.1400 6.1427 6.0090 1.4512 8.9520 7.2829 8.7240 2.8693 1.4772 5.7343 1.3743 5.5526 1.3824 7.3054 1.3165 1.9964 2.6390 3.6661 2.4070 1.5567 7.1803 1.1152 1.0755 2.4575 1.6274 1.8622 1.8463 4.7491 2.7975 1.1222 2.5400 8.7949 6.3853 7.3498 9.4056 1.0572 1.1041 1.0856 1.0904 1.0955 1.1000 1.0643 0.0021 0.0052 0.0234 0.0200 0.0656 0.1207 0.1984 0.2951 0.3787 0.6478 0.3541 0.9884 1.1301 1.0045 0.2645 0.8679 1.2063 1.2110 0.3345 2.0989 1.9421 2.6386 0.8970 0.5075 2.4620 0.6013 2.6040 0.7259 4.0220 0.7503 1.1477 1.6028 2.3191 1.5649 1.1465 5.7410 0.8991 0.9020 2.2212 1.5115 1.8031 2.0386 5.2993 3.3925 1.3757 3.1289 12.0607 9.3010 11.1842 16.0924 5.6637 6.1541 6.2959 6.3784 6.4664 6.5368 7.8040 0.5748 0.8782 2.8167 6.9830 3.1157 2.4242 0.2565 0.9287 1.4787 3.4051 13.4974 21.8042 2.5730 22.8530 30.7730 0.1209 41.2111 0.1644 147.5345 17.2151 2.1761 12.3827 16.4291 83.6834 3.6229 1.2481 26.0152 2.6831 124.5057 0.0943 0.4869 50.9085 62.7896 235.6689 29.1337 321.3268 0.3262 0.9954 14.4127 21.3291 4.5992 26.2232 4.6784 46.3384 84.0192 8.2461 390.9895 5.3144 23.4449 200.1655 28.7971 4.6458 1.6613 8.5252 15.7633 16.1431 39.9032 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.32 0.00 0.00 0.66 0.00 0.00 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