Gaussian 09 GINC-KIMIK2023 CBGUSER 000015959 EM64L-G09RevD.01 21-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 190.13719999999995 0 1 AuxInfo=1/0/N:9,6,15,13,14,10,11,8,5,7,12,2,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:26O1NN2N2C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s5;s2s4;s7;s6;s8;s8;s1s3s4;s10;s11;s13s14;s6;s6;s2;s9;s9;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20024.inp" -scrdir="/scratch/" chk=000015959.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000015959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 12 5 7 18 5 12 7 12 6 9 16 17 8 10 11 19 20 21 13 22 14 23 15 24 15 25 26 1.2295 1.3747 1.3798 1.0157 1.3029 1.3997 1.3095 1.4005 1.5019 1.5113 1.0954 1.0955 1.4912 1.3932 1.3933 1.0943 1.0952 1.0952 1.3949 1.0866 1.395 1.0863 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 7 5 7 2 2 3 5 5 5 9 9 16 2 2 4 7 7 10 6 6 6 19 19 20 8 8 13 8 8 14 1 1 3 10 10 15 11 11 15 13 13 14 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 18 18 12 12 3 6 6 9 16 17 16 17 17 4 8 8 10 11 11 19 20 21 20 21 21 13 22 22 14 23 23 3 4 4 15 24 24 15 25 25 14 26 26 120.9481 118.9446 120.0906 116.2944 117.6023 121.8803 118.5765 119.5428 110.1796 109.5075 109.1051 110.2246 110.0555 107.7228 120.0824 120.8877 119.0298 119.8775 119.8885 120.234 110.4752 111.1593 111.1717 108.1643 108.1664 107.5756 119.8884 121.3709 118.7393 119.8745 121.6636 118.4549 118.417 118.3914 123.1915 119.9992 120.019 119.9817 120.0044 120.0146 119.9806 119.9994 120.0006 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 18 18 5 5 18 18 12 12 5 5 12 12 7 7 2 2 2 3 3 3 5 5 5 16 16 16 17 17 17 2 2 4 4 7 7 11 11 7 7 10 10 8 8 22 22 8 8 23 23 10 10 24 24 11 11 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 5 5 5 5 7 7 7 7 5 5 12 12 7 7 12 12 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 6 3 6 4 8 4 8 2 6 1 4 2 8 1 3 9 16 17 9 16 17 19 20 21 19 20 21 19 20 21 10 11 10 11 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 26 0.1755 179.9416 178.69 -1.5439 -0.3803 179.7813 -178.8779 1.2838 0.0851 -179.6788 179.8904 -0.1598 0.2993 -179.8593 179.9139 -0.0359 -89.7758 31.6195 149.2965 89.9959 -148.6087 -30.9318 -179.6914 60.2195 -59.5915 59.3415 -60.7477 179.4413 -59.3342 -179.4234 60.7656 -150.1553 29.8139 30.0047 -150.0261 179.9904 0.4257 0.0213 -179.5434 -179.9815 0.9989 -0.0124 -179.032 -0.0219 -179.9133 179.5543 -0.3371 0.0041 -179.7788 179.0549 -0.7279 0.0136 179.975 179.905 -0.1336 -0.0047 -179.9661 179.7783 -0.1831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 140 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5791 LenP2D= 19618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.34D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00252 0.00516 0.01083 0.01686 0.01818 0.01940 0.02146 0.02153 0.02156 0.02159 0.02163 0.02176 0.02181 0.02191 0.02235 0.02465 0.02867 0.04448 0.05495 0.05598 0.05823 0.09155 0.09553 0.12862 0.15421 0.15709 0.15962 0.15999 0.16001 0.16002 0.16034 0.16061 0.16348 0.21592 0.21999 0.22085 0.23469 0.23681 0.24396 0.24737 0.24986 0.25122 0.27271 0.29499 0.31422 0.32590 0.34142 0.34207 0.34210 0.34265 0.34374 0.34519 0.35209 0.35265 0.35269 0.35290 0.35455 0.41458 0.42274 0.42713 0.43939 0.45104 0.45523 0.46386 0.46811 0.47467 0.48404 0.50398 0.61332 0.68309 0.91831 RFO step: Lambda=-2.74700123D-08. 1 2 0.00097805 0.00000077 0.00000074 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.36575 2.65591 2.65372 1.92866 2.49266 2.74057 2.50271 2.72460 2.85876 2.93352 2.09515 2.08088 2.81010 2.68414 2.68590 2.08565 2.09003 2.08532 2.66140 2.06780 2.66697 2.07419 2.67527 2.06931 2.67211 2.06953 2.07001 2.08550 2.09120 2.10639 2.07055 2.08656 2.12840 2.03923 2.11535 1.96412 1.91743 1.86173 1.91861 1.91948 1.87991 2.11174 2.06861 2.10284 2.06010 2.14150 2.08156 1.92044 1.95978 1.92774 1.88090 1.88717 1.88563 2.09950 2.05738 2.12629 2.09955 2.11922 2.06368 2.10539 2.10715 2.07062 2.09838 2.08991 2.09490 2.09622 2.09124 2.09569 2.09109 2.09766 2.09442 -0.08301 3.03731 3.07363 -0.08924 0.08713 -3.05630 -3.06964 0.07011 -0.03691 3.12687 -2.99900 0.15063 0.02905 -3.11066 3.00237 -0.14727 -1.24719 0.89671 2.92958 1.87330 -2.26598 -0.23312 -3.10527 1.08296 -1.02305 1.03468 -1.06028 3.11690 -1.03235 -3.12731 1.04987 -2.87551 0.27350 0.26425 -2.86992 3.13747 -0.00955 -0.01128 3.12489 -3.13838 0.04495 0.01072 -3.08914 0.00248 -3.13817 -3.13347 0.00907 -0.00135 -3.13267 3.09982 -0.03150 0.00700 -3.14084 -3.13554 -0.00020 -0.00755 3.14028 3.12374 -0.01161 0.00002 -0.00003 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 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 -0.00007 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00004 0.00005 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00004 0.00003 0.00000 0.00009 -0.00009 0.00013 -0.00008 0.00001 -0.00003 0.00008 -0.00012 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00036 0.00044 -0.00030 -0.00022 -0.00025 -0.00027 0.00042 0.00040 -0.00012 -0.00021 -0.00027 -0.00023 -0.00009 -0.00007 0.00038 0.00033 0.00020 0.00020 0.00002 0.00029 0.00028 0.00010 0.00026 0.00033 0.00032 0.00030 0.00037 0.00036 0.00041 0.00048 0.00047 -0.00030 -0.00031 -0.00032 -0.00032 0.00001 0.00004 0.00001 0.00005 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00007 -0.00005 -0.00010 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00006 0.00005 0.00001 0.00001 0.00001 0.00002 0.00004 -0.00008 0.00003 0.00001 0.00006 -0.00007 0.00000 0.00004 -0.00006 -0.00012 0.00006 -0.00002 0.00004 0.00000 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00006 -0.00005 0.00000 0.00013 -0.00002 -0.00025 0.00004 0.00008 0.00001 -0.00003 0.00006 -0.00003 -0.00004 0.00006 -0.00003 -0.00008 0.00011 0.00009 -0.00004 -0.00005 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00006 -0.00008 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00021 0.00043 0.00022 0.00044 -0.00025 -0.00022 -0.00026 -0.00023 0.00020 -0.00003 -0.00043 -0.00057 -0.00014 -0.00017 0.00039 0.00054 0.00151 0.00163 0.00149 0.00172 0.00185 0.00171 0.00068 0.00071 0.00062 0.00058 0.00061 0.00052 0.00050 0.00053 0.00044 -0.00023 -0.00021 -0.00020 -0.00018 0.00008 0.00007 0.00006 0.00006 -0.00008 -0.00012 -0.00007 -0.00011 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 0.00005 0.00007 -0.00005 -0.00003 -0.00007 -0.00005 0.00005 0.00003 0.00003 0.00001 0.00001 -0.00015 0.00004 0.00001 0.00009 -0.00010 -0.00002 0.00008 -0.00001 -0.00013 0.00008 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00007 0.00006 0.00004 -0.00009 0.00026 -0.00010 -0.00024 0.00001 0.00016 -0.00011 -0.00003 0.00004 -0.00001 -0.00004 0.00005 0.00000 -0.00005 0.00007 0.00011 -0.00009 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00007 -0.00008 0.00005 -0.00006 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00003 0.00057 0.00087 -0.00008 0.00022 -0.00050 -0.00048 0.00016 0.00018 0.00008 -0.00023 -0.00070 -0.00080 -0.00022 -0.00024 0.00077 0.00087 0.00171 0.00183 0.00152 0.00201 0.00213 0.00181 0.00094 0.00104 0.00094 0.00088 0.00098 0.00088 0.00091 0.00101 0.00091 -0.00053 -0.00052 -0.00051 -0.00050 0.00008 0.00011 0.00008 0.00010 -0.00007 -0.00011 -0.00006 -0.00010 -0.00002 -0.00005 -0.00005 -0.00008 0.00000 0.00001 0.00003 0.00004 -0.00004 -0.00003 -0.00001 0.00000 0.00006 0.00004 0.00005 0.00003 2.36576 2.65576 2.65376 1.92867 2.49275 2.74047 2.50269 2.72468 2.85875 2.93339 2.09523 2.08086 2.81013 2.68416 2.68589 2.08564 2.09006 2.08532 2.66140 2.06780 2.66700 2.07419 2.67530 2.06931 2.67209 2.06954 2.07002 2.08553 2.09116 2.10640 2.07057 2.08663 2.12846 2.03927 2.11526 1.96438 1.91732 1.86148 1.91863 1.91964 1.87980 2.11170 2.06865 2.10283 2.06006 2.14155 2.08155 1.92039 1.95985 1.92786 1.88082 1.88714 1.88561 2.09950 2.05740 2.12628 2.09956 2.11929 2.06361 2.10544 2.10709 2.07063 2.09838 2.08994 2.09487 2.09621 2.09121 2.09571 2.09109 2.09763 2.09445 -0.08244 3.03818 3.07355 -0.08902 0.08663 -3.05679 -3.06948 0.07029 -0.03683 3.12664 -2.99970 0.14983 0.02883 -3.11090 3.00314 -0.14640 -1.24548 0.89854 2.93109 1.87531 -2.26385 -0.23131 -3.10433 1.08400 -1.02211 1.03556 -1.05930 3.11778 -1.03144 -3.12630 1.05078 -2.87604 0.27298 0.26374 -2.87042 3.13755 -0.00944 -0.01120 3.12499 -3.13845 0.04484 0.01066 -3.08924 0.00245 -3.13822 -3.13352 0.00899 -0.00136 -3.13266 3.09985 -0.03146 0.00695 -3.14087 -3.13556 -0.00020 -0.00749 3.14032 3.12379 -0.01158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.004393 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.701761e-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 R25 R26 R27 1 2 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 12 5 7 18 5 12 7 12 6 9 16 17 8 10 11 19 20 21 13 22 14 23 15 24 15 25 26 1.2519 1.4054 1.4043 1.0206 1.3191 1.4502 1.3244 1.4418 1.5128 1.5523 1.1087 1.1012 1.487 1.4204 1.4213 1.1037 1.106 1.1035 1.4084 1.0942 1.4113 1.0976 1.4157 1.095 1.414 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 7 5 7 2 2 3 5 5 5 9 9 16 2 2 4 7 7 10 6 6 6 19 19 20 8 8 13 8 8 14 1 1 3 10 10 15 11 11 15 13 13 14 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 18 18 12 12 3 6 6 9 16 17 16 17 17 4 8 8 10 11 11 19 20 21 20 21 21 13 22 22 14 23 23 3 4 4 15 24 24 15 25 25 14 26 26 119.4906 119.8167 120.687 118.634 119.551 121.9484 116.8395 121.2006 112.5356 109.8605 106.669 109.9284 109.9781 107.711 120.9935 118.5228 120.4836 118.0351 122.699 119.2646 110.0333 112.2874 110.4515 107.7677 108.1271 108.0385 120.2924 117.8792 121.8277 120.2955 121.4224 118.2404 120.6299 120.7307 118.6377 120.2281 119.743 120.0289 120.1043 119.8192 120.0739 119.8109 120.1868 120.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 7 7 18 18 5 5 18 18 12 12 5 5 12 12 7 7 2 2 2 3 3 3 5 5 5 16 16 16 17 17 17 2 2 4 4 7 7 11 11 7 7 10 10 8 8 22 22 8 8 23 23 10 10 24 24 11 11 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 5 5 5 5 7 7 7 7 5 5 12 12 7 7 12 12 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 6 3 6 4 8 4 8 2 6 1 4 2 8 1 3 9 16 17 9 16 17 19 20 21 19 20 21 19 20 21 10 11 10 11 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 -4.756 174.0251 176.1061 -5.1128 4.9923 -175.1132 -175.8774 4.0171 -2.1149 179.1566 -171.8301 8.6302 1.6645 -178.228 172.0228 -8.438 -71.4587 51.3778 167.8524 107.3322 -129.8313 -13.3568 -177.9187 62.049 -58.6162 59.2829 -60.7494 178.5854 -59.1491 -179.1814 60.1534 -164.7545 15.6706 15.1406 -164.4343 179.7637 -0.5472 -0.6463 179.0428 -179.8158 2.5753 0.6143 -176.9946 0.1419 -179.804 -179.5347 0.5195 -0.0776 -179.4888 177.6064 -1.8049 0.401 -179.957 -179.6533 -0.0113 -0.4325 179.9248 178.9772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:9,6,15,13,14,10,11,8,5,7,12,2,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:26O1NN2N2C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s5;s2s4;s7;s6;s8;s8;s1s3s4;s10;s11;s13s14;s6;s6;s2;s9;s9;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.879918 0.000000 2.260204 2.340831 0.000000 2.260684 2.330219 2.463097 0.000000 3.409308 1.374742 1.302912 2.743545 0.000000 4.684551 2.474040 2.425495 4.243800 1.501902 0.000000 3.427037 1.379802 2.773520 1.309482 2.396820 3.757234 0.000000 4.675708 2.497990 4.264292 2.415258 3.765738 4.969029 1.491176 0.000000 5.344906 3.262395 3.225330 4.968492 2.470992 1.511313 4.480243 5.602556 0.000000 4.998703 3.703454 5.118996 2.886309 4.854096 6.151059 2.496900 1.393221 6.895004 0.000000 5.840440 2.958587 5.087704 3.622682 4.313390 5.229078 2.497081 1.393270 5.632444 2.416012 0.000000 1.229480 2.650446 1.399658 1.400547 2.296148 3.695299 2.318570 3.697311 4.428552 4.263820 4.778628 0.000000 6.357128 4.871791 6.479251 4.259768 6.116875 7.327351 3.778482 2.413194 8.005644 1.394865 2.789863 5.648091 0.000000 7.038277 4.332667 6.454591 4.789445 5.697324 6.572527 3.778593 2.413149 6.947991 2.789641 1.394959 6.046191 2.415937 0.000000 7.258671 5.124688 7.050492 5.044764 6.470289 7.508071 4.277675 2.786498 8.028526 2.415895 2.416153 6.410076 1.394781 1.394912 0.000000 5.469998 2.603376 3.263372 4.694931 2.134066 1.095362 3.960168 4.946604 2.151385 6.139338 5.037503 4.394525 7.202285 6.289500 7.266749 0.000000 4.735739 3.319422 2.570577 4.748186 2.129041 1.095482 4.483974 5.789488 2.149341 6.864155 6.193332 3.940872 8.100941 7.540972 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.71539 -14.08521 -14.00438 -14.00290 -10.01399 -10.00936 -10.00015 -9.94408 -9.93426 -9.92824 -9.92730 -9.92696 -9.92423 -9.92386 -9.90611 -0.98996 -0.94189 -0.86391 -0.84506 -0.81184 -0.73950 -0.72234 -0.70610 -0.64846 -0.62181 -0.58655 -0.57523 -0.56234 -0.53919 -0.52882 -0.49304 -0.45323 -0.44405 -0.42968 -0.42487 -0.41912 -0.40770 -0.40008 -0.37750 -0.36369 -0.34864 -0.34651 -0.33524 -0.33403 -0.32748 -0.32525 -0.30756 -0.26547 -0.25531 -0.25167 -0.22531 -0.21118 -0.18844 -0.09863 -0.06889 -0.05926 -0.02883 0.02053 0.06383 0.07860 0.08290 0.09054 0.09620 0.10920 0.11656 0.12410 0.12962 0.13964 0.14778 0.15270 0.15940 0.16635 0.18156 0.19102 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-0.25097 -0.11525 0.20377 -0.16550 0.16679 0.02920 0.27140 -0.07837 -0.86238 1.88928 -0.62047 1.58809 -1.53387 0.65195 -0.54969 -0.14157 -0.49604 0.23349 -0.35721 -0.38283 -0.26044 0.33331 0.35492 0.11345 0.00843 0.11846 -0.05818 -0.73662 1.50261 0.30707 -0.10225 1.53848 0.83732 2.51966 -0.53906 1.41696 -0.78447 -0.00730 0.13821 -0.37239 0.50220 -0.35470 0.43392 0.14591 0.05676 0.19352 0.06333 -0.35973 0.48962 0.40735 -0.69304 -0.04798 -0.60458 -0.29259 -0.26263 -0.15849 -0.02622 -0.13161 -0.43894 -0.26448 -2.21905 -0.39750 0.25866 -2.17690 0.53801 3.00163 -0.33821 0.46301 0.06609 0.34417 0.99051 -2.06928 -0.00973 -0.06822 0.01806 0.00672 0.10703 -0.00592 -0.03591 -0.08545 0.00173 0.07263 0.00448 -0.01760 0.00054 0.00550 -0.00280 0.00225 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S 1.13248 0.85920 0.97799 0.82339 1.31496 1.09418 0.98404 0.40516 0.23142 0.34226 1.15907 0.83112 0.82927 0.70793 1.00281 1.01317 1.14234 0.07832 0.21524 0.44173 1.15977 0.83019 0.89789 0.72301 1.13836 0.93221 0.87414 0.27303 -0.11074 0.25284 1.15975 0.83020 0.89407 0.73254 1.01360 1.05195 0.87889 0.05455 0.11967 0.27025 1.17443 0.81403 0.78457 0.25362 0.84193 0.94350 0.76463 0.08239 -0.02624 0.18406 1.17419 0.81419 0.72610 0.64130 0.92214 0.88711 0.90332 0.19369 0.11979 0.10929 1.17440 0.81395 0.78240 0.27787 0.92446 0.86338 0.77444 -0.01294 0.09027 0.19634 1.17429 0.81382 0.75464 0.43051 0.89205 0.93065 0.81331 -0.10203 -0.20918 0.16775 1.17420 0.81437 0.72847 0.66644 0.92661 0.92380 0.87997 0.20791 0.21358 0.13436 1.17436 0.81396 0.75663 0.55078 0.92878 0.94022 0.75953 0.03566 0.18258 0.20740 1.17433 0.81399 0.75046 0.53910 0.93834 0.91639 0.78691 0.11879 0.12053 0.23146 1.17435 0.81417 0.79123 0.27402 0.87502 0.89018 0.79284 0.28549 0.12753 0.18636 1.17438 0.81410 0.75696 0.51455 0.93579 0.92310 0.76643 0.04218 0.07772 0.22341 1.17437 0.81410 0.75595 0.51019 0.92208 0.93180 0.77268 -0.00773 0.14378 0.22563 1.17440 0.81411 0.75948 0.51093 0.95143 0.90884 0.75887 0.14986 -0.00619 0.20544 0.51774 0.27707 0.51008 0.21947 0.49338 0.17774 0.51405 0.24850 0.51543 0.28016 0.51086 0.23055 0.51289 0.20128 0.52225 0.25398 0.51882 0.23708 0.51962 0.24145 0.51926 0.23796 -4.1953 -8.6329 -1.6510 9.7392 -82.7585 -93.4942 -88.3747 -17.6211 -1.8557 -4.0559 5.4507 -5.2850 -0.1656 -17.6211 -1.8557 -4.0559 -96.2827 -39.6945 -1.3096 -40.5005 -42.5731 -7.4354 8.2923 7.2232 -10.8239 6.2157 -3405.3082 -1282.9216 -184.2871 -97.8733 -15.5432 -51.9108 -21.6439 -5.4342 15.3318 -811.8030 -670.5654 -228.3247 -26.8096 -24.3640 15.5154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:9,6,15,13,14,10,11,8,5,7,12,2,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:26O1NN2N2C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s5;s2s4;s7;s6;s8;s8;s1s3s4;s10;s11;s13s14;s6;s6;s2;s9;s9;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.006246 0.000000 2.349575 2.382682 0.000000 2.343233 2.375157 2.487220 0.000000 3.516988 1.405448 1.319060 2.781427 0.000000 4.814015 2.486702 2.468985 4.289682 1.512788 0.000000 3.524129 1.404287 2.798323 1.324375 2.427032 3.784864 0.000000 4.780884 2.485477 4.283125 2.442002 3.776738 4.963005 1.487038 0.000000 5.744695 3.163078 3.476019 5.029792 2.549192 1.552349 4.404634 5.380727 0.000000 5.016295 3.749776 5.149981 2.846221 4.914196 6.225921 2.492844 1.420386 6.724788 0.000000 6.045081 2.944362 5.148710 3.732142 4.333649 5.189255 2.552455 1.421319 5.336102 2.451820 0.000000 1.251900 2.759282 1.450247 1.441796 2.382556 3.796790 2.390867 3.769821 4.703412 4.278313 4.935748 0.000000 6.395319 4.925823 6.525892 4.249640 6.188946 7.408929 3.794874 2.453369 7.794871 1.408354 2.825715 5.685006 0.000000 7.231975 4.348274 6.527894 4.889273 5.742618 6.566259 3.837212 2.456769 6.638735 2.827714 1.411299 6.197000 2.448266 0.000000 7.384814 5.170387 7.120521 5.099756 6.540534 7.558985 4.323772 2.837539 7.762982 2.448504 2.448085 6.513787 1.415693 1.414021 0.000000 5.494982 2.719946 3.238317 4.775904 2.158096 1.108707 4.087880 5.092393 2.193691 6.377684 5.161226 4.447592 7.471127 6.468449 7.513914 0.000000 4.766965 3.367378 2.525818 4.779364 2.111095 1.101154 4.534292 5.837657 2.188694 7.013388 6.203051 3.967199 8.266560 7.595284 8.524404 1.784540 0.000000 5.021977 1.020603 3.291092 3.293024 2.107928 2.638933 2.115782 2.670947 3.091942 4.049708 2.617060 3.777715 5.022649 3.964182 4.992404 2.553776 3.672506 0.000000 6.686468 4.154210 4.381951 6.095846 3.496352 2.191283 5.454108 6.391431 1.103676 7.759429 6.236633 5.695520 8.793082 7.488451 8.679699 2.527023 2.523142 3.957834 0.000000 6.125405 2.951782 3.962276 4.987032 2.858286 2.221549 4.136942 4.844528 1.105994 6.234359 4.560935 4.979702 7.169792 5.779087 6.981445 2.571453 3.122406 2.618242 1.785025 0.000000 5.461683 3.545276 3.382159 4.976994 2.802787 2.196503 4.568419 5.617850 1.103505 6.877217 5.714070 4.536865 7.992113 7.020524 8.059762 3.110191 2.535802 3.709772 1.787085 1.787959 0.000000 4.323802 4.028547 4.924122 2.470207 4.969128 6.399481 2.653572 2.160647 7.035295 1.094235 3.430975 3.815824 2.192311 3.921519 3.451790 6.642665 7.051333 4.551296 8.097742 6.697891 7.094076 0.000000 6.285690 2.668281 4.988964 4.103637 3.972144 4.546274 2.814962 2.202626 4.515596 3.457673 1.097614 5.086674 3.922349 2.159275 3.429900 4.467288 5.617864 2.047094 5.333866 3.645693 4.993045 4.349314 0.000000 6.845800 5.881761 7.286864 4.893144 7.081890 8.367477 4.663040 3.443671 8.806478 2.170885 3.920742 6.299426 1.095029 3.441133 2.180563 8.450842 9.175531 6.053139 9.822995 8.218891 8.958270 2.528774 5.017282 0.000000 8.190755 5.008127 7.288924 5.857281 6.378738 7.006932 4.723384 3.447479 6.920280 3.922803 2.174454 7.104036 3.441769 1.095151 2.179641 6.827429 8.079410 4.444565 7.664387 5.961596 7.368568 5.016529 2.475480 4.347731 0.000000 8.430684 6.242912 8.215908 6.168931 7.621855 8.601820 5.419094 3.932942 8.755515 3.440933 3.440043 7.591632 2.182568 2.179072 1.095404 8.517244 9.584654 6.007979 9.641393 7.924904 9.064485 4.361477 4.328869 2.514479 2.510568 0.000000 1.0026626 0.3730939 0.2778778 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5784 LenP2D= 19537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -664.005958435017 -663.314912726133 0.691045708884 -664.065607415347 -0.750694689214 -664.350293976863 -0.284686561516 -664.345721133230 0.004572843633 -664.373585675838 -0.027864542607 -664.374033509329 -0.000447833491 -664.374096158324 -0.000062648995 -664.374123954812 -0.000027796488 -664.374143155807 -0.000019200995 -664.374155764941 -0.000012609135 -664.374128723396 0.000027041546 -664.374128258774 0.000000464622 -664.374129031711 -0.000000772937 -664.374129048953 -0.000000017242 -664.374129072715 -0.000000023762 -664.374129077466 -0.000000004751 -664.374129077575 -0.000000000109 -664.374129077595 -0.000000000020 -664.374129077598 -0.000000000003 -664.374129078 20 6.622428394273e+02 -3.379648812288e+03 1.136824740590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65054067e+00 -3.39643921e+00 -6.49547760e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.017064005 0.046380315 0.009132849 -0.013873048 -0.025597160 -0.003048670 0.012197539 -0.011674975 -0.003131953 -0.019066235 -0.001326087 -0.001325944 0.020219083 -0.007884951 -0.008973725 -0.006609999 0.004080956 -0.009511401 -0.021271605 0.010521975 0.003485103 0.029997092 -0.003275160 -0.002817089 0.004905471 -0.008354110 0.012370071 -0.004964341 0.017108499 -0.005022282 -0.002116692 -0.014178360 0.001604238 0.005425639 0.016828128 0.004207631 -0.004255412 0.007624755 -0.002209477 -0.003280892 -0.011184166 0.003423888 -0.013098176 -0.003133673 0.000646444 -0.002628646 -0.006225860 -0.006008216 0.001417835 0.004158006 -0.001704589 -0.002791597 -0.004375366 -0.002217342 0.003782315 -0.005237407 0.000070767 -0.004540383 -0.004122809 0.004525747 0.002863925 0.003677248 0.002615033 0.006903087 0.003008650 0.000554523 0.005516837 -0.004581887 0.002877974 -0.003341632 0.004635551 -0.001681449 -0.002099953 -0.005533075 0.001959784 -0.006354216 -0.001339039 0.000178084 0.046380315 0.010301000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -664.388476650575 -664.388504130690 -0.000027480115 -664.388504152232 -0.000000021543 -664.388504247051 -0.000000094818 -664.388504278603 -0.000000031552 -664.388504282823 -0.000000004220 -664.388504282990 -0.000000000167 -664.388504283017 -0.000000000026 -664.388504283016 0.000000000001 -664.388504283 9 6.612217672872e+02 -3.354173160149e+03 1.124732967899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732775 -14.082357 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3.128352 4.082491 3.274102 3.775583 5.093948 57.409402 57.408930 57.396757 57.410476 57.405915 57.401380 57.400878 57.380940 57.394985 57.393961 57.380917 80.075306 80.070850 80.069959 105.846413 6.612217672872D+02 PT2403.600S 2017-04-21T19:16:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C H H H H H H H H H H H -0.165069 -0.420995 0.029292 -0.005471 0.183087 -0.491114 0.115446 0.334187 -0.669708 -0.349913 -0.390282 -0.211192 -0.228631 -0.242845 -0.227175 0.205183 0.270454 0.328881 0.237450 0.204411 0.258587 0.285827 0.223770 0.244100 0.238934 0.242786 0.00000 -10.01478 -10.01331 -9.94856 -9.94177 -9.93424 -9.93340 -9.93188 -9.92898 -9.92682 -9.91510 -0.97037 -0.93389 -0.85051 -0.83587 -0.80139 -0.72952 -0.71622 -0.70144 -0.63866 -0.62285 -0.58340 -0.57084 -0.55591 -0.53514 -0.51507 -0.48797 -0.45079 -0.44039 -0.42392 -0.41871 -0.41455 -0.40414 -0.39790 -0.37512 -0.35807 -0.35360 -0.34111 -0.33998 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-0.23705 0.27548 0.21829 -0.23125 0.35891 0.40494 -0.96514 0.04504 -0.31118 -0.38997 0.07125 0.20494 0.10395 0.09419 -0.03956 0.71069 -0.45943 -2.37648 1.25222 -1.79733 -0.39495 1.53056 2.08802 0.97052 0.23769 0.47986 -1.85635 -1.21274 -0.01792 -0.06345 0.00946 0.00870 0.10493 -0.00237 -0.00087 -0.06937 -0.00355 0.03948 0.07400 -0.02725 -0.00803 0.00491 -0.00362 0.00111 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S 1.13255 0.85914 0.98233 0.83961 1.30209 1.07784 0.98691 0.40406 0.22889 0.35508 1.15912 0.83111 0.82614 0.73530 0.99048 0.99946 1.13881 0.09883 0.20598 0.45352 1.15983 0.83020 0.89580 0.74888 1.13381 0.91651 0.86132 0.29423 -0.10326 0.28260 1.15978 0.83023 0.88854 0.75932 1.00968 1.03593 0.87676 0.10390 0.10910 0.28960 1.17452 0.81407 0.78550 0.27456 0.82759 0.93618 0.75098 0.07963 -0.03923 0.19600 1.17423 0.81421 0.72280 0.66509 0.92133 0.87634 0.88941 0.21069 0.11111 0.10793 1.17446 0.81397 0.78287 0.28021 0.91362 0.85692 0.76805 -0.01630 0.07014 0.19381 1.17433 0.81386 0.75204 0.47138 0.88906 0.92529 0.79810 -0.09032 -0.24756 0.21339 1.17425 0.81440 0.72633 0.68226 0.92197 0.90611 0.87336 0.21366 0.20261 0.14892 1.17441 0.81398 0.75711 0.57076 0.92062 0.95278 0.72999 0.01895 0.18570 0.20863 1.17438 0.81403 0.75009 0.55446 0.92813 0.91472 0.77019 0.10603 0.09031 0.24734 1.17450 0.81421 0.79004 0.30240 0.84704 0.87567 0.76520 0.27670 0.10673 0.19056 1.17441 0.81413 0.75600 0.53295 0.92983 0.92674 0.74879 0.04736 0.05683 0.23707 1.17441 0.81413 0.75535 0.52713 0.91079 0.93703 0.75772 -0.00332 0.13188 0.23722 1.17444 0.81414 0.75958 0.52832 0.94330 0.91046 0.74022 0.14347 -0.02176 0.23039 0.50980 0.27516 0.50753 0.22195 0.49182 0.18395 0.50986 0.25231 0.51151 0.29046 0.50847 0.24303 0.50740 0.19735 0.51855 0.28244 0.51458 0.24628 0.51524 0.25128 0.51478 0.24742 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C H H H H H H H H H H H -0.168486 -0.438746 -0.019931 -0.062857 0.200208 -0.493147 0.162259 0.300436 -0.663883 -0.332928 -0.349680 -0.143066 -0.224088 -0.242353 -0.222568 0.215038 0.270524 0.324230 0.237831 0.198030 0.248501 0.295254 0.199015 0.239133 0.233475 0.237800 0.00000 -1.59120550e+00 -3.43774721e+00 -1.04573895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0444 -8.7379 -0.2658 9.6322 -82.3783 -94.3415 -89.4099 -18.1079 0.0985 0.9203 6.3316 -5.6316 -0.7000 -18.1079 0.0985 0.9203 -102.4691 -58.4325 15.4254 -45.6293 -47.8727 12.5068 8.8636 5.5562 7.6063 9.5554 -3345.7483 -1450.1674 -172.5033 -142.7690 45.9322 -108.3096 67.4252 58.7369 63.1883 -822.5149 -669.4894 -251.6614 18.9705 20.9862 3.3573 0 -664.3885043 9.213E-9 1.666E-5 4.7074035,-4.1869432,-0.5204604,-13.4627466,0.0732459,0.6842294 C01 [X(C11H11N3O1)] -1.5912055 -3.4377472 -0.1045739 @ 0.000001559 0.000023169 0.000002156 0.000054717 -0.000006617 -0.000004056 0.000003164 0.000051456 -0.000033074 -0.000029418 -0.000006444 -0.000029884 -0.000034447 -0.000029443 0.000015169 -0.000004380 -0.000023110 0.000037046 -0.000010525 0.000022320 0.000002674 0.000001592 0.000002032 -0.000004885 -0.000001752 0.000029167 -0.000024327 0.000002417 -0.000000802 0.000001128 -0.000009014 0.000005972 0.000000836 0.000044055 -0.000051165 0.000016898 -0.000001451 -0.000000078 -0.000003473 0.000002813 -0.000002079 -0.000000336 0.000001574 -0.000001012 -0.000000948 -0.000003776 -0.000004024 -0.000011155 -0.000007379 0.000007978 0.000003810 0.000001880 -0.000003057 0.000015255 0.000004292 0.000004144 0.000005713 0.000000113 -0.000009679 0.000011378 -0.000005180 -0.000000694 0.000007686 0.000000769 -0.000002107 -0.000007052 -0.000010530 -0.000006905 0.000003137 -0.000000692 -0.000000804 -0.000007460 0.000000847 -0.000000020 0.000003745 -0.000001249 0.000001801 0.000000018 190.13719999999995 AuxInfo=1/0/N:9,6,15,13,14,10,11,8,5,7,12,2,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:26O1NN2N2C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s5;s2s4;s7;s6;s8;s8;s1s3s4;s10;s11;s13s14;s6;s6;s2;s9;s9;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000015959 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:9,6,15,13,14,10,11,8,5,7,12,2,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:26O1NN2N2C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s5;s2s4;s7;s6;s8;s8;s1s3s4;s10;s11;s13s14;s6;s6;s2;s9;s9;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20823.inp" -scrdir="/scratch/" chk=000015959-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 000015959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000126 0.000035 0.023967 0.008396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.979521e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.8299518708 172 404 172 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:9,6,15,13,14,10,11,8,5,7,12,2,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:26O1NN2N2C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s5;s2s4;s7;s6;s8;s8;s1s3s4;s10;s11;s13s14;s6;s6;s2;s9;s9;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.006246 0.000000 2.349575 2.382681 0.000000 2.343233 2.375156 2.487219 0.000000 3.516988 1.405447 1.319060 2.781427 0.000000 4.814016 2.486702 2.468986 4.289682 1.512788 0.000000 3.524128 1.404287 2.798322 1.324375 2.427032 3.784864 0.000000 4.780884 2.485477 4.283124 2.442002 3.776738 4.963005 1.487039 0.000000 5.744695 3.163078 3.476019 5.029792 2.549192 1.552349 4.404634 5.380727 0.000000 5.016295 3.749776 5.149981 2.846222 4.914196 6.225921 2.492844 1.420386 6.724787 0.000000 6.045081 2.944363 5.148709 3.732142 4.333649 5.189255 2.552455 1.421319 5.336102 2.451819 0.000000 1.251901 2.759282 1.450247 1.441796 2.382556 3.796790 2.390866 3.769821 4.703411 4.278313 4.935748 0.000000 6.395319 4.925822 6.525891 4.249639 6.188946 7.408929 3.794874 2.453368 7.794870 1.408353 2.825714 5.685005 0.000000 7.231975 4.348274 6.527895 4.889273 5.742618 6.566260 3.837212 2.456769 6.638735 2.827714 1.411300 6.197000 2.448266 0.000000 7.384814 5.170387 7.120521 5.099756 6.540534 7.558985 4.323773 2.837539 7.762982 2.448504 2.448085 6.513787 1.415693 1.414021 0.000000 5.494982 2.719947 3.238317 4.775904 2.158097 1.108708 4.087880 5.092393 2.193691 6.377684 5.161226 4.447593 7.471126 6.468449 7.513914 0.000000 4.766964 3.367377 2.525818 4.779363 2.111095 1.101154 4.534291 5.837656 2.188694 7.013388 6.203051 3.967198 8.266559 7.595284 8.524403 1.784540 0.000000 5.021977 1.020604 3.291092 3.293024 2.107928 2.638933 2.115782 2.670947 3.091942 4.049708 2.617060 3.777715 5.022649 3.964182 4.992404 2.553776 3.672506 0.000000 6.686468 4.154210 4.381951 6.095846 3.496352 2.191282 5.454107 6.391431 1.103676 7.759429 6.236633 5.695519 8.793082 7.488452 8.679699 2.527023 2.523141 3.957834 0.000000 6.125406 2.951783 3.962276 4.987032 2.858286 2.221548 4.136942 4.844528 1.105993 6.234359 4.560935 4.979702 7.169792 5.779087 6.981445 2.571453 3.122406 2.618242 1.785025 0.000000 5.461684 3.545276 3.382159 4.976994 2.802787 2.196503 4.568418 5.617850 1.103506 6.877217 5.714071 4.536865 7.992113 7.020524 8.059763 3.110191 2.535802 3.709773 1.787085 1.787959 0.000000 4.323802 4.028547 4.924122 2.470207 4.969128 6.399481 2.653572 2.160647 7.035295 1.094235 3.430975 3.815823 2.192311 3.921519 3.451790 6.642665 7.051333 4.551296 8.097741 6.697892 7.094076 0.000000 6.285690 2.668281 4.988964 4.103638 3.972144 4.546274 2.814963 2.202626 4.515596 3.457673 1.097615 5.086674 3.922349 2.159275 3.429900 4.467288 5.617864 2.047094 5.333866 3.645693 4.993045 4.349314 0.000000 6.845800 5.881761 7.286864 4.893144 7.081890 8.367477 4.663041 3.443671 8.806479 2.170885 3.920742 6.299427 1.095029 3.441133 2.180562 8.450842 9.175531 6.053139 9.822996 8.218891 8.958271 2.528775 5.017282 0.000000 8.190755 5.008127 7.288924 5.857281 6.378738 7.006931 4.723385 3.447479 6.920279 3.922803 2.174454 7.104036 3.441770 1.095151 2.179642 6.827429 8.079410 4.444565 7.664387 5.961596 7.368568 5.016530 2.475479 4.347731 0.000000 8.430684 6.242913 8.215908 6.168931 7.621855 8.601820 5.419094 3.932942 8.755515 3.440933 3.440043 7.591632 2.182568 2.179072 1.095404 8.517244 9.584653 6.007979 9.641393 7.924904 9.064485 4.361478 4.328869 2.514478 2.510569 0.000000 C11H11N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:9,6,15,13,14,10,11,8,5,7,12,2,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.1/rA:26O1NN2N2C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s5;s2s4;s7;s6;s8;s8;s1s3s4;s10;s11;s13s14;s6;s6;s2;s9;s9;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0026626 0.3730939 0.2778778 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= 6328 NPrTT= 32733 LenC2= 5784 LenP2D= 19537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -664.048395738167 -664.037507797789 0.010887940377 -663.986604575847 0.050903221943 -663.299519403287 0.687085172560 -663.299491046027 0.000028357260 -663.680263793029 -0.380772747002 -663.718357942267 -0.038094149238 -663.009170448484 0.709187493783 -664.355660146721 -1.346489698237 -664.361659872188 -0.005999725467 -664.385314887036 -0.023655014848 -664.387735572586 -0.002420685551 -664.388419353777 -0.000683781191 -664.388452683901 -0.000033330123 -664.388471923865 -0.000019239964 -664.388479063310 -0.000007139445 -664.388480465148 -0.000001401839 -664.388480649352 -0.000000184204 -664.388480658556 -0.000000009204 -664.388480660017 -0.000000001461 -664.388480660111 -0.000000000094 -664.388480660167 -0.000000000056 -664.388480660138 0.000000000029 -664.388480660 23 6.612218678042e+02 -3.354173288393e+03 1.124732988058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281467. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 4.12D+02 1.30D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 1.74D+02 2.27D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 9.47D-01 8.98D-02. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 2.88D-04 1.11D-03. 57 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 5.53D-08 2.67D-05. 12 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 5.27D-12 1.89D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 1.10D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 383 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.028 13.621 165.961 -1.133 4.204 68.209 348.482 60.699 391.318 1.362 22.373 107.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1268S 2017-04-21T19:22:15.000+02:00 -18.73277 -14.08235 -14.00912 -14.00813 -10.01797 -10.01478 -10.01330 -9.94856 -9.94178 -9.93424 -9.93340 -9.93188 -9.92899 -9.92682 -9.91510 -0.97037 -0.93389 -0.85051 -0.83587 -0.80139 -0.72951 -0.71622 -0.70144 -0.63866 -0.62285 -0.58340 -0.57085 -0.55591 -0.53514 -0.51507 -0.48797 -0.45079 -0.44038 -0.42393 -0.41870 -0.41455 -0.40414 -0.39790 -0.37512 -0.35808 -0.35360 -0.34111 -0.33999 -0.33605 -0.32918 -0.32619 -0.30448 -0.26563 -0.25332 -0.24915 -0.22945 -0.21189 -0.19980 -0.10589 -0.07624 -0.06156 -0.02986 0.01317 0.04663 0.07945 0.08305 0.08532 0.09255 0.10544 0.11142 0.11827 0.12583 0.13425 0.14351 0.15101 0.15442 0.16057 0.17396 0.17940 0.18371 0.19537 0.20140 0.21066 0.22559 0.23415 0.25067 0.25195 0.25571 0.25852 0.26351 0.27254 0.28366 0.30169 0.30629 0.31197 0.31578 0.32403 0.33220 0.34273 0.35155 0.35934 0.36675 0.37054 0.37458 0.37830 0.38389 0.38722 0.39841 0.40265 0.42237 0.44166 0.44880 0.45486 0.46395 0.48997 0.50457 0.50681 0.53273 0.55103 0.56086 0.58680 0.58810 0.59745 0.60328 0.63600 0.64314 0.66016 0.68316 0.70444 0.71510 0.73622 0.77020 0.78835 0.80529 0.81573 0.85070 0.88563 0.89249 0.91429 0.92704 0.94581 0.94952 0.97267 0.98141 1.01810 1.03630 1.05278 1.07425 1.08372 1.09698 1.11666 1.13488 1.15918 1.19241 1.24709 1.26263 1.30664 1.32837 1.42591 1.45747 1.48088 1.66835 22.28367 22.41588 22.43465 22.47913 22.53108 22.56703 22.57623 22.62398 22.65592 22.65861 22.75205 31.42664 31.51957 31.54306 41.54693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C H H H H H H H H H H H -0.168477 -0.438929 -0.019978 -0.062916 0.200502 -0.493267 0.162386 0.300377 -0.663863 -0.333023 -0.349531 -0.143088 -0.224092 -0.242390 -0.222552 0.215034 0.270524 0.324224 0.237833 0.198013 0.248497 0.295300 0.198989 0.239129 0.233493 0.237805 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N C C C C C C C C C C C -0.168477 -0.114704 -0.019978 -0.062916 0.200502 -0.007709 0.162386 0.300377 0.020480 -0.037723 -0.150542 -0.143088 0.015037 -0.008896 0.015252 0.00000 -1.54818224e+00 -3.42309856e+00 -4.96512538e-01 2.02027966e+02 1.36214400e+01 1.65961453e+02 -1.13293289e+00 4.20415348e+00 6.82091677e+01 -11.9589 -6.2901 -4.1237 -0.0010 -0.0008 -0.0005 21.7793 31.8075 53.8181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6194 31.7354 53.7269 82.2037 107.0409 138.8494 192.1457 229.8460 270.5567 288.7937 339.5973 368.1086 400.2285 461.0423 514.1416 556.8324 579.0951 614.2456 630.9174 649.9793 671.7886 692.5707 703.1631 773.3804 784.4821 798.2928 823.5458 849.3590 853.8406 933.7254 961.2838 976.7586 987.1138 988.2895 1000.4984 1013.3450 1028.8996 1059.3026 1083.9371 1093.3651 1136.4419 1176.1304 1194.1271 1219.9989 1265.3650 1310.0969 1319.0168 1328.6805 1372.6095 1387.9233 1396.6551 1438.2498 1462.9430 1476.0786 1481.0929 1484.7943 1548.4880 1587.4387 1596.8521 1612.8268 1630.0738 2987.3573 2989.4988 3075.1375 3098.2014 3104.7260 3108.9710 3136.6870 3150.2252 3163.7929 3174.6447 3548.7358 2.4988 3.8471 4.6523 6.7682 4.4985 4.0170 1.2840 5.0587 2.9314 5.2453 3.4925 5.5618 2.7798 3.7965 5.9077 8.5180 5.2993 6.0849 1.3148 4.6365 5.2370 2.8742 1.9842 2.5832 1.6294 3.8698 5.0563 1.2743 4.8205 1.4343 4.1212 4.9194 1.7382 3.0808 2.6412 1.3576 2.1322 2.1499 1.6134 1.9873 3.2860 1.0588 1.1261 1.5861 1.4790 1.6819 1.4074 2.7087 3.2615 8.6770 1.2043 2.2849 1.0789 1.0617 1.8618 1.1881 4.1356 5.3733 8.3205 6.1079 11.6949 1.0467 1.0569 1.0972 1.0984 1.0987 1.0886 1.0869 1.0920 1.0961 1.1001 1.0780 0.0007 0.0023 0.0079 0.0269 0.0304 0.0456 0.0279 0.1575 0.1264 0.2577 0.2373 0.4440 0.2624 0.4755 0.9201 1.5561 1.0471 1.3527 0.3084 1.1541 1.3925 0.8123 0.5780 0.9103 0.5908 1.4530 2.0205 0.5416 2.0706 0.7368 2.2438 2.7653 0.9979 1.7729 1.5577 0.8214 1.3299 1.4214 1.1169 1.3997 2.5004 0.8629 0.9461 1.3909 1.3953 1.7008 1.4427 2.8174 3.6204 9.8480 1.3841 2.7847 1.3605 1.3629 2.4063 1.5433 5.8426 7.9778 12.5005 9.3609 18.3088 5.5035 5.5650 6.1130 6.2118 6.2402 6.1994 6.3008 6.3847 6.4643 6.5323 7.9986 0.3326 0.9143 7.2687 0.1329 3.5584 1.8022 1.0290 1.3845 0.1162 0.3475 1.4945 2.4490 0.1470 5.3708 0.9709 1.2057 1.0598 1.4093 49.3906 12.2959 4.0840 22.6145 75.4159 35.0411 23.6009 1.6240 7.1930 1.1031 11.3949 3.0149 36.5599 33.0359 1.6988 1.9119 5.9545 3.2622 24.0757 16.4036 14.8597 15.2439 39.9753 1.3920 9.0661 58.6308 27.2054 17.5741 2.6911 12.3466 177.9074 1.4983 11.3328 46.4580 8.2341 19.4628 8.1524 22.7134 410.6318 189.2668 423.3272 21.9588 43.6793 30.6655 15.7813 21.0886 28.7788 19.9761 17.6621 1.1872 19.8870 10.9781 18.9249 25.2549 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.05 0.06 -0.03 -0.03 -0.02 -0.01 -0.04 -0.04 0.00 -0.03 0.00 -0.02 -0.03 -0.05 -0.04 -0.04 -0.05 -0.02 -0.02 -0.01 -0.02 0.00 -0.01 0.21 0.17 0.13 0.00 0.01 0.05 -0.04 0.00 -0.07 0.00 -0.04 0.01 -0.01 0.03 0.05 -0.04 0.02 -0.06 -0.03 0.04 -0.01 -0.21 -0.21 0.10 -0.07 -0.05 -0.31 -0.03 -0.02 -0.03 0.17 0.13 0.12 0.24 0.21 0.41 0.41 0.34 -0.03 0.01 0.01 0.09 -0.05 -0.01 -0.11 0.00 0.04 0.09 -0.06 0.02 -0.11 -0.03 0.05 -0.01 0.02 -0.03 0.15 -0.02 -0.01 0.05 -0.01 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