Gaussian 09 GINC-KIMIK2160 CBGUSER 000008389 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:8,9,10,6,11,5,4,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s5;s4;s2;s2;s6s7;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29802.inp" -scrdir="/scratch/" chk=000008389.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000008389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 7 24 3 9 10 4 5 6 8 7 12 11 13 11 14 15 16 17 18 19 20 21 22 23 1.3611 0.9727 1.4122 1.4485 1.4485 1.3948 1.3949 1.395 1.4941 1.3947 1.0875 1.3949 1.0869 1.395 1.0941 1.0964 1.0949 1.0955 1.0955 1.0947 1.0958 1.0958 1.0945 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 3 3 9 2 2 4 3 3 6 3 3 7 4 4 11 1 1 5 4 4 4 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 6 6 7 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 24 9 10 10 4 5 5 6 8 8 7 12 12 11 13 13 5 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 7 23 23 108.9088 120.356 120.358 119.2829 120.766 119.2305 120.0035 119.9942 121.1454 118.8604 120.0032 120.6374 119.3582 120.0023 120.9064 119.0912 120.0213 119.978 120.0007 110.718 111.037 111.5568 107.346 109.9994 105.9985 110.9887 111.1138 110.7185 107.3628 108.7124 107.8136 112.2293 110.1283 110.8223 106.9016 108.935 107.6439 119.9961 119.2959 120.708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 5 5 2 2 4 4 3 3 8 8 3 3 3 6 6 6 3 3 12 12 4 4 13 13 1 1 5 5 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 11 11 5 11 4 5 4 5 17 18 19 17 18 19 20 21 22 20 21 22 6 8 6 8 7 12 7 12 11 13 11 13 14 15 16 14 15 16 1 11 1 11 7 23 7 23 6 23 6 23 179.9907 -0.0016 120.0116 -60.0038 -60.6304 119.3542 -43.8887 -163.2799 76.9405 136.7464 17.3553 -102.4244 -17.612 -136.5779 104.4254 161.7528 42.7869 -76.2098 179.9799 -0.0115 -0.0046 -179.996 -179.9804 -0.3679 0.0043 179.6168 0.0046 -179.8614 179.9961 0.1301 78.7719 -162.0855 -44.0874 -101.2196 17.923 135.9211 -179.9963 -0.004 0.3862 -179.6215 -0.0043 -179.9682 179.8641 -0.0998 179.9963 -0.0403 0.004 179.9674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4116 LenP2D= 14562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.52D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00439 0.00787 0.01215 0.01598 0.01807 0.02140 0.02155 0.02158 0.02170 0.02184 0.02201 0.02203 0.02329 0.02636 0.07174 0.07193 0.07340 0.07440 0.07553 0.07737 0.14978 0.15606 0.15809 0.15975 0.15980 0.15995 0.15999 0.16020 0.16058 0.16171 0.16251 0.16326 0.17375 0.20887 0.21502 0.22922 0.23429 0.24563 0.24855 0.25627 0.33338 0.33806 0.34047 0.34124 0.34178 0.34209 0.34266 0.34293 0.34351 0.34739 0.35137 0.35198 0.35364 0.36384 0.38148 0.39459 0.42366 0.42663 0.45593 0.46376 0.46736 0.46867 0.49785 0.52844 0.54520 RFO step: Lambda=-1.28661633D-08. 1 2 0.00044710 0.00000018 0.00000016 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.66831 1.86913 2.70264 2.78101 2.79303 2.71926 2.68667 2.67069 2.87059 2.66178 2.06534 2.67100 2.07304 2.66860 2.09519 2.08663 2.08784 2.08345 2.08907 2.10929 2.07664 2.10736 2.09010 2.07357 1.92565 2.05828 2.06283 1.96206 2.10147 2.09711 2.08350 2.06027 2.13236 2.08825 2.10743 2.11705 2.05847 2.14376 2.06596 2.07291 2.03229 2.14343 2.10741 1.97202 1.92778 1.92837 1.86472 1.87449 1.89342 1.92145 1.89790 1.98300 1.89009 1.89211 1.87683 1.93649 1.94981 1.91834 1.88010 1.88976 1.88748 2.06348 2.10442 2.11498 -3.11256 0.01666 2.73681 -0.35410 -1.09059 2.10169 -0.78463 -2.85271 1.34117 3.00522 0.93714 -1.15216 0.66737 -1.43090 2.75697 -3.12433 1.06059 -1.03472 -3.12357 -0.05513 -0.03226 3.03618 3.10914 -0.05636 0.01770 3.13539 0.02046 3.12606 -3.04990 0.05571 1.58513 -2.61046 -0.51538 -1.63075 0.45685 2.55193 3.13970 0.01020 0.02123 -3.10827 0.00673 3.12200 -3.09874 0.01653 3.13216 0.01706 -0.02232 -3.13742 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 -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 -0.00017 -0.00001 0.00000 0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00008 -0.00003 -0.00014 -0.00012 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00005 -0.00007 -0.00007 0.00001 0.00001 0.00000 0.00004 0.00001 -0.00006 -0.00005 0.00002 0.00002 0.00000 0.00007 -0.00006 -0.00003 -0.00014 0.00014 0.00002 0.00008 0.00004 0.00001 -0.00005 -0.00009 -0.00006 -0.00019 -0.00002 -0.00068 -0.00051 0.00011 0.00015 0.00008 0.00058 0.00062 0.00055 0.00068 0.00057 0.00058 0.00025 0.00014 0.00015 0.00019 0.00020 0.00002 0.00003 -0.00015 -0.00012 0.00002 0.00005 -0.00007 -0.00003 -0.00007 -0.00004 -0.00030 -0.00034 -0.00032 -0.00029 -0.00034 -0.00031 0.00003 -0.00001 0.00000 -0.00003 0.00008 -0.00002 0.00004 -0.00006 -0.00008 0.00003 -0.00004 0.00006 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00006 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00011 -0.00002 -0.00004 -0.00003 -0.00008 0.00005 0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00007 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00005 -0.00011 0.00012 0.00006 0.00005 -0.00001 -0.00001 -0.00006 -0.00004 0.00007 0.00002 0.00004 0.00016 0.00024 0.00018 0.00007 0.00014 0.00009 0.00003 -0.00003 0.00010 0.00003 0.00000 0.00004 -0.00006 -0.00003 -0.00005 0.00000 0.00002 0.00006 -0.00076 -0.00073 -0.00071 -0.00083 -0.00080 -0.00078 -0.00007 -0.00002 -0.00011 -0.00006 -0.00004 0.00005 -0.00008 0.00000 0.00013 0.00004 0.00007 -0.00001 -0.00017 -0.00001 0.00001 0.00006 0.00009 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00008 -0.00009 -0.00015 -0.00011 0.00001 -0.00002 0.00000 -0.00005 0.00003 0.00002 0.00005 -0.00004 -0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00006 -0.00007 0.00004 -0.00001 -0.00003 -0.00003 -0.00003 0.00006 -0.00006 -0.00006 -0.00001 0.00006 -0.00001 0.00008 -0.00008 -0.00003 -0.00007 0.00009 0.00002 0.00008 0.00003 0.00001 -0.00003 -0.00015 -0.00017 -0.00008 0.00003 -0.00063 -0.00052 0.00010 0.00010 0.00004 0.00065 0.00064 0.00059 0.00084 0.00080 0.00076 0.00032 0.00028 0.00025 0.00022 0.00016 0.00011 0.00005 -0.00016 -0.00009 -0.00005 0.00002 -0.00011 -0.00003 -0.00005 0.00003 -0.00106 -0.00108 -0.00102 -0.00112 -0.00114 -0.00109 -0.00004 -0.00003 -0.00011 -0.00009 0.00004 0.00002 -0.00004 -0.00006 0.00005 0.00007 0.00003 0.00005 2.66814 1.86912 2.70265 2.78106 2.79312 2.71928 2.68666 2.67069 2.87058 2.66181 2.06535 2.67098 2.07305 2.66862 2.09518 2.08663 2.08785 2.08345 2.08906 2.10928 2.07663 2.10731 2.09009 2.07357 1.92573 2.05819 2.06268 1.96196 2.10148 2.09709 2.08350 2.06022 2.13239 2.08827 2.10748 2.11701 2.05846 2.14381 2.06594 2.07290 2.03230 2.14349 2.10733 1.97206 1.92777 1.92835 1.86469 1.87445 1.89348 1.92139 1.89783 1.98299 1.89015 1.89210 1.87691 1.93641 1.94978 1.91826 1.88019 1.88978 1.88756 2.06351 2.10443 2.11494 -3.11271 0.01650 2.73674 -0.35407 -1.09122 2.10116 -0.78453 -2.85262 1.34121 3.00587 0.93778 -1.15158 0.66821 -1.43010 2.75774 -3.12401 1.06087 -1.03448 -3.12335 -0.05496 -0.03215 3.03623 3.10898 -0.05644 0.01766 3.13541 0.02034 3.12603 -3.04995 0.05574 1.58407 -2.61153 -0.51640 -1.63187 0.45571 2.55084 3.13966 0.01018 0.02112 -3.10836 0.00677 3.12202 -3.09878 0.01647 3.13221 0.01713 -0.02229 -3.13737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.001772 0.000447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.796317e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 7 24 3 9 10 4 5 6 8 7 12 11 13 11 14 15 16 17 18 19 20 21 22 23 1.412 0.9891 1.4302 1.4716 1.478 1.439 1.4217 1.4133 1.519 1.4086 1.0929 1.4134 1.097 1.4122 1.1087 1.1042 1.1048 1.1025 1.1055 1.1162 1.0989 1.1152 1.106 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 3 3 9 2 2 4 3 3 6 3 3 7 4 4 11 1 1 5 4 4 4 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 6 6 7 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 24 9 10 10 4 5 5 6 8 8 7 12 12 11 13 13 5 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 7 23 23 110.3315 117.9308 118.1917 112.418 120.4056 120.1558 119.3757 118.0448 122.1754 119.6481 120.7469 121.2981 117.9414 122.8286 118.3709 118.7692 116.4415 122.8092 120.7454 112.9886 110.4537 110.4876 106.8404 107.4002 108.4849 110.0907 108.7414 113.6174 108.294 108.4097 107.5344 110.9525 111.716 109.9125 107.7219 108.2754 108.1445 118.2286 120.5746 121.1792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 5 5 2 2 4 4 3 3 8 8 3 3 3 6 6 6 3 3 12 12 4 4 13 13 1 1 5 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 11 11 11 5 11 4 5 4 5 17 18 19 17 18 19 20 21 22 20 21 22 6 8 6 8 7 12 7 12 11 13 11 13 14 15 16 14 15 16 1 11 1 11 7 23 7 23 6 23 6 -178.3365 0.9548 156.8078 -20.2885 -62.486 120.4177 -44.956 -163.4485 76.8432 172.1866 53.6941 -66.0141 38.2375 -81.9847 157.963 -179.0108 60.7671 -59.2852 -178.9675 -3.1586 -1.8486 173.9603 178.1405 -3.229 1.0143 179.6448 1.1721 179.1103 -174.7462 3.1919 90.8214 -149.5681 -29.529 -93.4349 26.1755 146.2146 179.8916 0.5847 1.2162 -178.0907 0.3855 178.8774 -177.5449 0.9471 179.4598 0.9774 -1.2786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:8,9,10,6,11,5,4,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s5;s4;s2;s2;s6s7;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.808491 0.000000 3.658666 1.412241 0.000000 4.150889 2.440353 1.394849 0.000000 2.386930 2.421566 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3.593087 4.466093 4.800322 3.179812 2.451376 0.000000 2.479681 4.287204 2.857376 2.482135 2.451934 1.413434 1.412161 3.855750 5.128523 5.172231 0.000000 2.566965 2.725487 2.197775 3.471529 1.092931 3.893400 2.149697 4.779751 2.557585 3.827356 3.425047 0.000000 4.637601 4.645831 3.437128 2.161979 3.897836 1.097006 3.416440 2.710051 5.872597 5.202389 2.166500 4.990114 0.000000 6.347098 3.378186 3.154393 2.202796 4.445668 3.119174 4.951918 1.108726 4.838243 3.089284 4.429130 5.304005 3.185434 0.000000 6.207439 3.977676 3.444128 2.167728 4.585226 2.660644 4.817662 1.104196 5.313686 4.276391 4.043925 5.561352 2.422757 1.777039 0.000000 6.223246 2.628638 2.738730 2.168640 4.111539 3.387916 4.852425 1.104836 3.888168 2.869853 4.584548 4.854505 3.688713 1.783976 1.792623 0.000000 4.677128 2.120369 2.677461 3.929368 2.758350 4.874875 4.016168 4.657347 1.102513 3.401405 4.944690 2.402084 5.855633 5.324033 5.451611 4.180032 0.000000 6.142787 2.105536 3.385600 4.524646 3.953644 5.761886 5.339873 4.805703 1.105490 2.642608 6.130682 3.653131 6.657935 5.204119 5.739158 4.109049 1.789637 0.000000 4.896517 2.174346 2.959011 4.359959 2.966486 5.355882 4.332928 5.122176 1.116186 2.817683 5.379201 2.335472 6.385325 5.458532 6.111189 4.781302 1.799635 1.792064 0.000000 6.141453 2.133942 2.663687 2.788531 3.909038 4.056602 4.897636 2.518288 3.407547 1.098908 4.973234 4.392144 4.615346 2.136301 3.588995 2.451618 4.235699 3.656594 3.818411 0.000000 5.901930 2.155878 2.980574 3.797707 3.745137 4.960965 4.939587 4.070728 2.749376 1.115167 5.464779 3.784483 5.759457 3.854161 5.173579 3.923460 3.783814 3.020944 2.654148 1.788087 0.000000 6.881606 2.126345 3.391625 3.994931 4.508625 5.378043 5.773924 3.729921 2.706239 1.106033 6.154517 4.642530 6.053090 3.633112 4.761937 3.132012 3.674134 2.420705 3.186837 1.786949 1.798642 0.000000 2.756566 5.384363 3.954592 3.470088 3.451306 2.186235 2.191500 4.719873 6.195630 6.243140 1.097284 4.332505 2.499655 5.254753 4.725350 5.520712 5.952896 7.208680 6.409003 5.986140 6.503400 7.234471 0.000000 0.989100 5.692545 4.439844 4.728044 3.235344 3.932546 1.985598 6.218510 5.978327 6.712485 2.534215 3.537865 4.655746 6.782388 6.517229 6.779434 5.595743 7.074773 5.868287 6.817085 6.712563 7.699839 2.390200 0.000000 1.5911336 0.8690191 0.5978229 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= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4278 NPrTT= 21591 LenC2= 4115 LenP2D= 14483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.09D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.825072861373 -479.906053127559 -0.080980266186 -480.049333026309 -0.143279898751 -480.050903888669 -0.001570862360 -480.057632829401 -0.006728940732 -480.058005415838 -0.000372586437 -480.058010686915 -0.000005271077 -480.058013950587 -0.000003263672 -480.058152034114 -0.000138083527 -480.058152111243 -0.000000077129 -480.058152199757 -0.000000088514 -480.058152263559 -0.000000063802 -480.058152268418 -0.000000004859 -480.058152268500 -0.000000000082 -480.058152268518 -0.000000000018 -480.058152268524 -0.000000000007 -480.058152269 16 4.783879010189e+02 -2.348481233588e+03 7.750109321363e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760728. IVT= 76534 IEndB= 76534 NGot= 2818572288 MDV= 2775097169 LenX= 2775097169 LenY= 2775078232 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61182533e-01 -4.62531003e-01 -2.63429952e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013594821 0.031968667 0.003314022 0.000102217 -0.006721688 0.002467052 0.010444104 0.014630399 0.001363261 0.005038403 -0.025634238 -0.000838594 -0.008381050 0.015991034 -0.001727155 -0.007154026 0.000700277 0.002480173 0.014830645 -0.011865114 -0.003915827 0.002376235 -0.008166552 -0.006063352 -0.003242180 0.003315688 0.002336226 0.003818162 0.001017595 -0.002321784 -0.007181180 -0.013079066 -0.000440108 0.000631668 0.004419515 0.000994683 0.000971434 -0.005964858 -0.001153343 0.008062476 -0.001910723 0.004648921 -0.003097219 -0.005403181 -0.000088589 0.007427314 0.004031924 0.000017434 -0.002716875 -0.000733648 -0.007030524 0.006109960 -0.000966478 0.001464762 -0.001351234 0.013410571 -0.003017754 -0.004166980 -0.002342006 0.001797460 0.004564061 0.006968019 0.004098944 0.010664538 -0.008991034 0.001762258 -0.008722487 -0.001685646 -0.000371126 -0.015433165 -0.002989456 0.000222960 0.031968667 0.007996482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.075712785584 -480.075716995454 -0.000004209870 -480.075716973680 0.000000021774 -480.075717016430 -0.000000042750 -480.075717019228 -0.000000002798 -480.075717019645 -0.000000000417 -480.075717019656 -0.000000000011 -480.075717019670 -0.000000000015 -480.075717020 8 4.776162088957e+02 -2.329704378347e+03 7.660478480819e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760728. IVT= 76534 IEndB= 76534 NGot= 2818572288 MDV= 2775097169 LenX= 2775097169 LenY= 2775078232 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= 9316 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 O O O O O O O O O O O O O O O O O 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 -18.782072 -14.005265 -9.955848 -9.933651 -9.916822 -9.915630 -9.899453 -9.896491 -9.894065 -9.887969 -9.883086 -0.958094 -0.850829 -0.759792 -0.688453 -0.669688 -0.641888 -0.617009 -0.581178 -0.532881 -0.526415 -0.477000 -0.431124 -0.421044 -0.415922 -0.405636 -0.385157 -0.372526 -0.364551 -0.350469 -0.343816 -0.339751 -0.337501 -0.327913 -0.317196 -0.302997 -0.286719 -0.272553 -0.229004 -0.185448 -0.159292 -0.023723 -0.012561 0.040562 0.080841 0.090805 0.094458 0.104176 0.110898 0.127988 0.134548 0.142960 0.153313 0.157907 0.167366 0.170394 0.182294 0.185067 0.195286 0.203232 0.211671 0.219508 0.226660 0.246841 0.270419 0.281903 0.289222 0.295285 0.300094 0.312074 0.322934 0.342965 0.350273 0.354142 0.363896 0.382727 0.385776 0.388046 0.397175 0.410046 0.423159 0.431194 0.442295 0.447572 0.452160 0.475439 0.492213 0.526945 0.546030 0.553081 0.583618 0.617816 0.637913 0.674379 0.689854 0.703527 0.731677 0.733692 0.737957 0.788861 0.862063 0.875540 0.902639 0.915943 0.937423 0.958743 0.995872 1.012116 1.041171 1.052802 1.068233 1.084405 1.092733 1.105380 1.138771 1.155708 1.173923 1.182449 1.206530 1.258951 1.329906 1.343126 1.445031 1.545189 1.734020 22.299814 22.543345 22.556926 22.588938 22.601844 22.639665 22.687235 22.713736 22.799399 31.570858 41.528723 29.117108 22.048465 15.956874 15.956799 15.957554 15.957611 15.955804 15.955245 15.954820 15.953357 15.956163 2.580739 1.787054 1.565533 1.566719 1.615814 1.461312 1.559733 1.545077 1.573785 1.550661 1.465516 1.305905 1.305513 1.399346 1.135145 1.275812 1.134860 1.115429 1.142906 1.249558 1.244407 1.280418 1.277655 1.594245 1.499424 1.821728 1.501064 1.259977 1.625633 1.597340 1.444099 1.652617 1.473290 1.256924 1.241974 1.405327 1.423642 1.429775 1.271288 1.116221 1.130429 1.297638 1.169707 0.992055 1.540204 1.424235 1.255257 1.224022 1.485023 1.331430 1.435669 1.192527 1.334265 1.584028 1.473835 1.452364 1.651492 1.274480 1.124823 1.576526 1.976951 1.903436 1.847226 1.564746 1.896961 1.842811 2.099621 2.076882 1.502575 1.988763 1.927436 1.716852 2.102883 2.567839 1.728011 1.952328 1.830461 1.855597 2.196776 2.108958 2.581835 3.095979 2.076692 2.423783 2.617953 2.492218 2.520655 2.321171 2.373414 3.004213 3.032866 2.852231 3.039403 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S 1.13231 0.85944 0.94825 0.90005 0.98385 1.15000 1.31844 0.20461 0.41209 0.53620 1.15921 0.83107 0.81366 0.75624 0.95845 1.03600 1.06340 0.11589 0.19842 0.26174 1.17443 0.81396 0.76104 0.37639 0.83442 0.92340 0.79765 -0.11421 -0.09238 0.21393 1.17436 0.81401 0.75037 0.38892 0.90263 0.88444 0.80255 -0.07487 -0.17924 0.21993 1.17427 0.81406 0.74317 0.54479 0.89638 0.93416 0.82270 0.07205 0.18998 0.28582 1.17440 0.81406 0.75286 0.53733 0.91276 0.93048 0.76418 0.02042 0.18892 0.25299 1.17447 0.81397 0.77400 0.33284 0.85722 0.85900 0.80895 -0.03745 -0.07323 0.19704 1.17420 0.81432 0.72172 0.73840 0.91104 0.89977 0.91813 0.21323 0.21190 0.23012 1.17428 0.81434 0.73332 0.70352 0.94770 0.81643 0.91615 0.23846 0.11222 0.19607 1.17428 0.81432 0.73228 0.71194 0.87839 0.95256 0.84705 0.17252 0.21002 0.14826 1.17430 0.81418 0.74082 0.53542 0.92311 0.89365 0.82683 0.17743 0.05605 0.28850 0.51280 0.22700 0.51701 0.25831 0.50992 0.27298 0.51158 0.26297 0.50733 0.24422 0.51195 0.24021 0.51273 0.26257 0.50998 0.28940 0.51565 0.23070 0.50991 0.28027 0.51334 0.26591 0.51356 0.26945 0.48608 0.16335 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C H H H H H H H H H H H H H -0.445257 -0.194088 0.311355 0.316899 -0.477362 -0.348399 0.293198 -0.832817 -0.652481 -0.641619 -0.430265 0.260200 0.224685 0.217102 0.225445 0.248451 0.247838 0.224705 0.200625 0.253649 0.209819 0.220756 0.216985 0.350577 0.00000 2.14958430e-01 -2.66442293e-01 2.16197473e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5464 -0.6772 0.5495 1.0291 -52.9415 -65.2460 -69.8908 4.8575 0.6229 -1.0480 9.7512 -2.5532 -7.1980 4.8575 0.6229 -1.0480 -67.4096 -5.3533 8.7109 2.5864 3.0780 7.4547 -2.7410 5.3439 2.1193 -3.4974 -1219.6626 -859.9670 -170.5914 -4.6165 -20.6971 33.0966 41.6193 -15.7182 38.3321 -413.7000 -292.8150 -177.5202 8.9729 -10.4811 -2.2541 0 -480.075717 4.136E-9 1.143E-5 7.2497971,-1.8982614,-5.3515357,3.6114501,0.4630829,-0.7791912 C01 [X(C9H13N1O1)] 0.2149584 -0.2664423 0.2161975 @ 0.000028742 -0.000023242 0.000004412 0.000003556 -0.000011742 -0.000017565 0.000002357 0.000012759 0.000017065 0.000007025 -0.000022228 -0.000001163 0.000005019 -0.000004041 0.000001669 -0.000005131 0.000023830 -0.000019246 -0.000038648 0.000032419 -0.000008006 -0.000005558 -0.000004687 -0.000000300 0.000006588 0.000017013 0.000001012 0.000008408 0.000012748 0.000035077 0.000008701 -0.000013947 0.000001039 0.000005586 0.000003655 -0.000000394 -0.000000841 -0.000003014 -0.000005050 0.000003314 -0.000001322 -0.000009532 -0.000005040 -0.000001977 0.000004303 -0.000000698 0.000000164 -0.000004598 -0.000004415 0.000000574 0.000008134 -0.000000937 -0.000006708 0.000007431 -0.000001119 -0.000000877 0.000006162 -0.000006224 -0.000002760 -0.000001649 -0.000005744 -0.000008961 -0.000006462 -0.000003791 -0.000003273 0.000000742 -0.000001116 0.000002424 -0.000007441 -0.000000033 0.000003194 -0.000005639 138.1024 AuxInfo=1/0/N:8,9,10,6,11,5,4,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s5;s4;s2;s2;s6s7;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2194 CBGUSER 000008389 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:8,9,10,6,11,5,4,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s5;s4;s2;s2;s6s7;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-148772.inp" -scrdir="/scratch/" chk=000008389-Freq.chk nprocshared=24 mem=100GB #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 000008389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000123 0.000036 0.021303 0.006965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.700877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 605.9645928914 136 316 136 41 41 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:8,9,10,6,11,5,4,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s5;s4;s2;s2;s6s7;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.868101 0.000000 3.717740 1.430177 0.000000 4.258415 2.489821 1.438971 0.000000 2.397714 2.471759 1.421725 2.469621 0.000000 3.743457 3.761296 2.445457 1.413270 2.801140 0.000000 1.412009 3.764094 2.460273 2.848121 1.408554 2.424906 0.000000 5.773365 2.972991 2.589623 1.519048 3.876988 2.535505 4.363225 0.000000 5.044447 1.471645 2.486536 3.782488 2.869368 4.903055 4.261629 4.374104 0.000000 5.924190 1.478007 2.495424 3.147105 3.593088 4.466093 4.800322 3.179812 2.451376 0.000000 2.479682 4.287204 2.857376 2.482135 2.451934 1.413433 1.412161 3.855750 5.128523 5.172231 0.000000 2.566966 2.725487 2.197775 3.471530 1.092931 3.893400 2.149698 4.779751 2.557584 3.827356 3.425047 0.000000 4.637601 4.645831 3.437128 2.161979 3.897836 1.097006 3.416439 2.710050 5.872597 5.202389 2.166499 4.990114 0.000000 6.347097 3.378186 3.154393 2.202795 4.445668 3.119174 4.951918 1.108726 4.838243 3.089283 4.429130 5.304004 3.185434 0.000000 6.207439 3.977676 3.444128 2.167727 4.585226 2.660645 4.817661 1.104195 5.313686 4.276390 4.043925 5.561352 2.422758 1.777040 0.000000 6.223246 2.628638 2.738731 2.168640 4.111540 3.387917 4.852425 1.104837 3.888169 2.869852 4.584548 4.854506 3.688714 1.783976 1.792622 0.000000 4.677128 2.120369 2.677462 3.929368 2.758350 4.874875 4.016168 4.657347 1.102514 3.401405 4.944690 2.402083 5.855633 5.324033 5.451610 4.180032 0.000000 6.142787 2.105535 3.385600 4.524647 3.953644 5.761886 5.339873 4.805704 1.105490 2.642608 6.130682 3.653131 6.657936 5.204120 5.739158 4.109049 1.789637 0.000000 4.896518 2.174346 2.959012 4.359960 2.966486 5.355882 4.332929 5.122177 1.116186 2.817683 5.379201 2.335472 6.385325 5.458532 6.111189 4.781303 1.799635 1.792063 0.000000 6.141453 2.133942 2.663687 2.788531 3.909038 4.056602 4.897636 2.518289 3.407547 1.098908 4.973233 4.392144 4.615346 2.136301 3.588995 2.451618 4.235699 3.656593 3.818411 0.000000 5.901930 2.155878 2.980574 3.797707 3.745137 4.960965 4.939587 4.070728 2.749376 1.115167 5.464779 3.784482 5.759457 3.854161 5.173579 3.923460 3.783814 3.020943 2.654147 1.788087 0.000000 6.881606 2.126344 3.391624 3.994931 4.508625 5.378042 5.773923 3.729921 2.706238 1.106033 6.154516 4.642530 6.053089 3.633111 4.761936 3.132011 3.674134 2.420705 3.186837 1.786949 1.798642 0.000000 2.756565 5.384364 3.954592 3.470088 3.451306 2.186235 2.191500 4.719873 6.195630 6.243140 1.097284 4.332505 2.499654 5.254753 4.725350 5.520712 5.952896 7.208680 6.409003 5.986140 6.503400 7.234470 0.000000 0.989100 5.692545 4.439845 4.728045 3.235344 3.932547 1.985598 6.218510 5.978327 6.712485 2.534216 3.537865 4.655746 6.782389 6.517229 6.779435 5.595743 7.074773 5.868288 6.817085 6.712564 7.699839 2.390201 0.000000 C9H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:8,9,10,6,11,5,4,7,3,2,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s1s5;s4;s2;s2;s6s7;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5911334 0.8690191 0.5978229 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= 4278 NPrTT= 21591 LenC2= 4115 LenP2D= 14483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.09D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.861808260865 -479.934518069750 -0.072709808885 -480.068263146834 -0.133745077084 -480.070738049409 -0.002474902574 -480.075317299181 -0.004579249772 -480.075627559896 -0.000310260716 -480.075636660148 -0.000009100252 -480.075639891121 -0.000003230972 -480.075717039365 -0.000077148245 -480.075716978657 0.000000060708 -480.075717164872 -0.000000186215 -480.075717193411 -0.000000028539 -480.075717198260 -0.000000004849 -480.075717198475 -0.000000000215 -480.075717198488 -0.000000000013 -480.075717198496 -0.000000000008 -480.075717198 16 4.776162181785e+02 -2.329704285272e+03 7.660477570032e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44762588. IVT= 78394 IEndB= 78394 NGot= 13421772800 MDV= 13378295821 LenX= 13378295821 LenY= 13378276884 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 13421772420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691284. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.19D-15 1.33D-09 XBig12= 3.05D+02 1.14D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 7.70D+01 1.47D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 2.44D-01 4.35D-02. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 7.06D-05 7.62D-04. 38 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 5.31D-09 8.42D-06. 3 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 3.58D-13 8.80D-08. 2 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 2.95D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 331 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.745 2.834 119.560 1.008 -1.193 62.276 273.135 0.660 225.613 6.756 -2.557 96.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT461.300S 2017-04-17T07:03:58.000+02:00 -18.78207 -14.00528 -9.95585 -9.93366 -9.91682 -9.91563 -9.89945 -9.89649 -9.89407 -9.88797 -9.88309 -0.95809 -0.85083 -0.75979 -0.68845 -0.66969 -0.64189 -0.61701 -0.58118 -0.53288 -0.52642 -0.47700 -0.43113 -0.42104 -0.41592 -0.40564 -0.38516 -0.37253 -0.36455 -0.35047 -0.34382 -0.33975 -0.33750 -0.32791 -0.31720 -0.30300 -0.28672 -0.27255 -0.22901 -0.18545 -0.15930 -0.02373 -0.01256 0.04056 0.08083 0.09080 0.09446 0.10417 0.11090 0.12799 0.13456 0.14296 0.15331 0.15791 0.16734 0.17039 0.18229 0.18506 0.19526 0.20322 0.21166 0.21950 0.22666 0.24683 0.27042 0.28190 0.28922 0.29526 0.30005 0.31204 0.32294 0.34298 0.35027 0.35415 0.36387 0.38274 0.38578 0.38804 0.39715 0.41006 0.42316 0.43121 0.44230 0.44757 0.45215 0.47544 0.49217 0.52694 0.54601 0.55307 0.58362 0.61780 0.63792 0.67440 0.68985 0.70353 0.73169 0.73369 0.73800 0.78886 0.86206 0.87554 0.90264 0.91594 0.93743 0.95875 0.99587 1.01210 1.04117 1.05280 1.06822 1.08439 1.09274 1.10539 1.13876 1.15568 1.17391 1.18248 1.20653 1.25894 1.32991 1.34312 1.44502 1.54516 1.73401 22.29981 22.54335 22.55693 22.58894 22.60185 22.63967 22.68724 22.71374 22.79940 31.57085 41.52872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C H H H H H H H H H H H H H -0.445249 -0.193971 0.311111 0.316915 -0.477283 -0.348376 0.293152 -0.832848 -0.652570 -0.641502 -0.430202 0.260204 0.224695 0.217099 0.225454 0.248453 0.247868 0.224704 0.200629 0.253632 0.209785 0.220731 0.216981 0.350586 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.094663 -0.193971 0.311111 0.316915 -0.217079 -0.123681 0.293152 -0.141842 0.020631 0.042647 -0.213221 0.00000 -2.28628863e-01 2.81734749e-01 1.79758454e-01 1.47745360e+02 2.83423081e+00 1.19559947e+02 1.00812081e+00 -1.19303822e+00 6.22758412e+01 -14.2896 -0.0006 -0.0006 -0.0004 1.1346 8.0070 83.3574 113.8351 135.9926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 83.3572 113.8336 135.9843 162.2835 214.3039 225.9696 270.1799 293.2781 299.7794 341.2449 344.1459 351.0475 378.8134 446.4061 468.1531 503.7844 542.8657 621.0444 692.6772 720.4044 746.8572 776.0607 859.4512 876.8190 914.1597 972.2610 996.8333 1041.7260 1049.8010 1090.0228 1098.6779 1133.0051 1148.4925 1158.5073 1191.6328 1211.7509 1237.1668 1281.9635 1331.8764 1376.9860 1393.0487 1422.9326 1427.3488 1454.8933 1463.7008 1470.9934 1472.1782 1477.1442 1492.3895 1500.8179 1508.0183 1581.4755 1629.2956 2890.8601 2905.1592 2960.5086 3022.5041 3023.5636 3040.8055 3081.0370 3092.1043 3111.8279 3123.9496 3135.8190 3172.8154 3584.3827 2.8926 2.8053 1.5808 2.3248 2.0449 1.0445 1.2309 3.1933 2.9626 1.9097 1.6012 2.6706 3.3637 4.4191 3.1226 3.7509 3.4475 3.7311 5.9728 3.2791 4.2492 1.3902 1.5984 5.2289 1.3176 2.0974 1.7739 1.4811 1.4757 1.2440 1.9900 1.4297 1.3176 1.4651 1.8818 3.7066 2.9853 1.4741 3.0789 5.5088 1.2855 1.2274 1.5371 1.2750 1.1829 1.0696 1.0883 1.1162 1.1298 1.5834 1.5502 6.8874 6.2546 1.0537 1.0545 1.0411 1.0824 1.0784 1.0912 1.0998 1.0996 1.0868 1.0942 1.0969 1.0908 1.0659 0.0118 0.0214 0.0172 0.0361 0.0553 0.0314 0.0529 0.1618 0.1569 0.1310 0.1117 0.1939 0.2844 0.5188 0.4032 0.5609 0.5986 0.8479 1.6885 1.0027 1.3965 0.4933 0.6956 2.3685 0.6488 1.1682 1.0386 0.9470 0.9582 0.8708 1.4153 1.0814 1.0239 1.1586 1.5744 3.2067 2.6921 1.4273 3.2179 6.1541 1.4698 1.4643 1.8450 1.5901 1.4931 1.3636 1.3897 1.4350 1.4826 2.1013 2.0770 10.1491 9.7824 5.1884 5.2438 5.3762 5.8258 5.8084 5.9448 6.1509 6.1943 6.2006 6.2916 6.3548 6.4698 8.0689 3.3574 2.2221 1.8050 5.5132 4.2245 0.5724 4.9380 2.8870 1.6861 34.5025 94.6847 14.5968 6.6758 4.8008 6.6482 6.8191 1.2473 10.6237 0.3556 2.4695 9.2684 42.9644 31.7270 30.3341 0.7402 57.0722 39.9565 2.6018 15.4554 5.6964 120.1913 20.5705 47.6871 95.0129 3.8474 20.5061 5.2926 5.7081 35.5645 17.6745 23.2279 8.5502 27.3859 15.6769 26.9248 2.2065 36.9664 34.5409 11.7748 18.3434 76.7283 65.4764 124.5382 83.0707 165.0650 52.8476 60.8698 30.8802 28.4255 16.4115 25.4734 15.8638 16.1380 23.5420 3.5117 30.8473 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.01 0.14 -0.02 0.04 -0.02 0.00 0.01 -0.04 0.00 0.01 -0.07 -0.02 0.00 0.00 0.00 0.00 -0.07 -0.02 0.00 0.03 -0.02 -0.02 -0.04 -0.06 0.10 -0.17 0.16 -0.12 0.21 -0.01 0.00 -0.02 -0.04 0.00 0.02 0.01 0.00 -0.10 0.02 -0.02 -0.02 -0.07 -0.02 -0.07 -0.04 -0.06 0.02 -0.09 0.20 -0.22 -0.07 0.15 -0.16 -0.04 0.00 -0.28 0.08 -0.10 0.19 0.45 -0.12 0.18 0.09 -0.26 0.43 -0.01 -0.01 -0.01 -0.02 -0.01 0.15 0.00 0.00 0.09 0.02 -0.01 0.04 0.00 0.01 0.09 0.01 0.01 0.02 0.00 0.01 0.13 0.02 0.00 -0.17 0.01 0.00 0.00 -0.01 0.01 0.16 0.04 0.03 -0.09 -0.10 -0.04 -0.07 0.03 -0.01 -0.21 -0.01 0.01 0.24 0.03 -0.01 -0.27 0.04 -0.08 0.22 -0.05 0.07 0.22 -0.04 0.06 0.16 0.14 0.09 -0.03 0.07 0.09 -0.23 -0.08 -0.04 -0.13 0.00 -0.12 0.13 -0.35 -0.20 -0.15 -0.06 0.17 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