Gaussian 09 GINC-KIMIK2020 CBGUSER 000080672 EM64L-G09RevD.01 11-Jun-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 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,8,9,6,4,7,5,3,1,2/E:(1,2)(3,4)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s3s6;s1;s2;s8;s9;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28842.inp" -scrdir="/scratch/" chk=000080672.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 000080672 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R28 R29 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 8 5 9 7 23 24 5 6 12 13 14 7 15 16 17 18 10 19 20 11 21 22 25 26 27 28 29 30 1.435 1.4216 1.4301 1.4209 1.4583 1.0191 1.0191 1.5365 1.5349 1.0944 1.0985 1.0974 1.5287 1.0965 1.097 1.0952 1.0956 1.5138 1.0955 1.0953 1.5139 1.0952 1.0926 1.0936 1.0951 1.095 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 7 7 23 5 5 5 6 6 12 1 1 1 2 2 4 4 4 4 7 7 15 3 3 3 6 6 17 1 1 1 10 10 19 2 2 2 11 11 21 8 8 8 25 25 26 9 9 9 28 28 29 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 23 24 24 6 12 13 12 13 13 2 4 14 4 14 14 7 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 25 26 27 26 27 27 28 29 30 29 30 30 112.3685 113.2239 109.6986 109.3508 106.2792 113.1382 111.7737 107.785 110.0897 107.7489 105.9376 111.1423 107.4726 108.4135 110.6857 109.4941 109.5775 111.0263 110.0311 109.7007 109.4934 109.4722 107.0299 110.3392 109.0617 109.2614 110.0856 110.2727 107.7683 109.0089 109.6723 110.3427 109.8045 109.0236 108.9757 109.0103 109.7851 111.7197 110.0088 106.9835 109.2893 110.9645 110.6206 110.6142 108.8299 108.8173 106.8793 111.0047 110.6361 110.584 108.8376 108.7865 106.8749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 8 5 5 5 9 9 9 5 5 5 23 23 23 24 24 24 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 8 8 8 5 5 5 9 9 9 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 4 14 10 19 20 1 4 14 11 21 22 6 17 18 6 17 18 1 2 14 1 2 14 1 2 14 7 15 16 7 15 16 7 15 16 3 17 18 3 17 18 3 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -58.7482 -179.9989 61.6393 179.9986 -59.7545 60.3013 -179.354 -60.0055 60.8996 179.9972 -59.4359 61.976 -60.7426 178.2203 60.6549 -176.9297 62.0332 -55.5322 63.0935 -58.443 -179.2987 -171.952 66.5115 -54.3441 -55.9338 -177.4703 61.6741 -177.8138 60.8093 -56.6846 56.3255 -65.0513 177.4547 -58.7657 179.8575 62.3635 179.1473 -60.428 58.3524 -59.161 61.2637 -179.9559 57.8839 178.3086 -62.911 179.9008 -59.2036 59.0254 59.7354 -179.3691 -61.1401 -59.588 61.3076 179.5366 179.7783 -59.279 58.9353 59.3489 -179.7085 -61.4942 -59.2585 61.6841 179.8984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5140 LenP2D= 17096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.39D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00254 0.00307 0.00375 0.00401 0.00586 0.00718 0.00913 0.01230 0.01269 0.02704 0.03506 0.03581 0.04457 0.04799 0.04844 0.05376 0.05483 0.05544 0.05672 0.05721 0.05743 0.05765 0.05789 0.05818 0.05903 0.06808 0.08302 0.08643 0.09229 0.09936 0.11191 0.11214 0.12153 0.12268 0.12768 0.13591 0.13682 0.15929 0.15985 0.15999 0.16003 0.16009 0.16037 0.16130 0.16407 0.19780 0.20859 0.21877 0.21899 0.21957 0.22060 0.22561 0.24011 0.26122 0.28906 0.29253 0.29830 0.30980 0.31508 0.32944 0.33943 0.34012 0.34047 0.34087 0.34149 0.34204 0.34221 0.34232 0.34236 0.34238 0.34257 0.34284 0.34397 0.34424 0.34507 0.35125 0.35433 0.40798 0.41911 0.42247 0.42996 0.44497 0.45505 RFO step: Lambda=-2.42142292D-08. 1 2 3 0.00196910 0.00000395 0.00000000 0.00000313 0.00000005 0.00000005 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 R28 R29 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.71542 2.79512 2.79631 2.77935 2.79357 1.93826 1.93684 2.90161 2.91585 2.09594 2.09430 2.11982 2.91177 2.08740 2.09292 2.09480 2.11656 2.88648 2.10400 2.09001 2.88975 2.10522 2.10078 2.08913 2.08558 2.08601 2.08907 2.08536 2.08587 1.98747 1.98558 1.97746 1.99809 1.95073 1.98247 1.88919 1.87915 1.91865 1.92484 1.86533 1.88092 1.88284 1.92646 1.96356 1.87458 1.93507 1.95651 1.92122 1.89719 1.90512 1.91690 1.86466 1.92788 1.88380 1.98672 1.90693 1.89506 1.86118 1.87002 1.90294 1.90256 1.94217 1.95138 1.89393 1.87476 1.91628 1.92456 1.93786 1.92829 1.88251 1.92608 1.92501 1.93374 1.89322 1.89509 1.88967 1.92918 1.92520 1.92955 1.89491 1.89629 1.88771 -1.11088 3.04799 0.93132 -3.11705 -1.01324 1.05149 2.74772 -1.46206 0.67208 -3.02114 -0.91209 1.15979 -0.97394 -3.05770 1.16319 3.04423 0.96046 -1.10183 1.05938 -1.01291 -3.11250 -3.08785 1.12305 -0.97654 -1.07723 3.13367 1.03408 -3.11683 1.04229 -0.99450 1.04676 -1.07731 -3.11410 -1.00567 -3.12974 1.11665 -3.13307 -1.06335 0.96016 -0.99980 1.06991 3.09343 1.03913 3.10885 -1.15082 3.13666 -1.05495 1.03711 1.05798 -3.13364 -1.04157 -1.06300 1.02857 3.12064 -3.13125 -1.03546 1.05160 1.05655 -3.13085 -1.04379 -1.03136 1.06443 -3.13170 -0.00004 -0.00002 0.00005 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 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 -0.00011 0.00010 0.00025 0.00013 -0.00016 -0.00004 -0.00004 -0.00004 0.00007 -0.00002 0.00002 -0.00005 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00007 -0.00005 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00022 0.00024 0.00010 -0.00002 0.00004 0.00010 -0.00002 -0.00009 -0.00002 0.00012 0.00006 0.00000 -0.00018 -0.00006 0.00006 -0.00006 -0.00003 0.00003 0.00003 -0.00002 0.00006 0.00004 0.00012 0.00003 -0.00005 -0.00011 -0.00003 0.00002 -0.00003 -0.00009 0.00000 -0.00001 0.00010 -0.00001 -0.00004 0.00002 -0.00004 -0.00009 0.00015 0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00009 0.00004 0.00006 0.00002 0.00001 -0.00003 -0.00010 0.00005 0.00016 0.00005 0.00022 0.00021 0.00027 -0.00149 -0.00145 -0.00153 -0.00176 -0.00184 -0.00166 0.00068 0.00065 0.00059 0.00010 0.00007 0.00001 -0.00045 -0.00053 -0.00037 -0.00045 -0.00054 -0.00038 -0.00040 -0.00048 -0.00033 -0.00014 -0.00012 -0.00020 -0.00017 -0.00015 -0.00022 -0.00008 -0.00006 -0.00013 -0.00026 -0.00012 -0.00024 -0.00031 -0.00018 -0.00030 -0.00023 -0.00010 -0.00022 -0.00009 -0.00003 -0.00010 -0.00007 -0.00001 -0.00008 -0.00019 -0.00014 -0.00020 -0.00065 -0.00058 -0.00065 -0.00058 -0.00051 -0.00058 -0.00068 -0.00061 -0.00068 -0.00004 -0.00007 0.00003 -0.00012 -0.00006 -0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00006 0.00004 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00005 0.00001 -0.00002 -0.00002 0.00005 0.00003 0.00001 -0.00003 -0.00002 0.00005 0.00001 -0.00001 0.00002 -0.00006 0.00001 -0.00001 0.00005 -0.00002 0.00003 0.00002 0.00004 -0.00002 0.00001 -0.00007 -0.00003 -0.00002 0.00006 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00005 0.00002 0.00058 0.00058 0.00052 -0.00030 -0.00034 -0.00028 -0.00076 -0.00080 -0.00083 0.00028 0.00031 0.00037 0.00016 0.00019 0.00025 0.00033 0.00040 0.00033 0.00027 0.00034 0.00027 0.00029 0.00036 0.00029 -0.00003 -0.00007 -0.00003 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 0.00006 0.00000 0.00000 0.00015 0.00012 0.00013 0.00012 0.00009 0.00010 0.00022 0.00019 0.00021 -0.00028 -0.00027 -0.00023 -0.00023 -0.00022 -0.00018 -0.00021 -0.00020 -0.00016 -0.00015 0.00004 0.00028 0.00001 -0.00022 -0.00006 -0.00006 -0.00004 0.00004 -0.00004 0.00003 -0.00004 0.00007 -0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00006 0.00022 0.00029 0.00015 -0.00001 0.00002 0.00014 -0.00005 -0.00008 -0.00001 0.00007 0.00007 -0.00002 -0.00020 -0.00001 0.00009 -0.00006 -0.00006 0.00001 0.00008 -0.00002 0.00005 0.00006 0.00006 0.00004 -0.00006 -0.00006 -0.00005 0.00005 -0.00001 -0.00005 -0.00002 0.00000 0.00003 -0.00003 -0.00006 0.00008 -0.00005 -0.00004 0.00011 0.00001 0.00003 0.00005 0.00000 -0.00001 -0.00008 -0.00002 0.00012 0.00002 0.00001 -0.00004 -0.00010 0.00005 0.00021 0.00007 0.00079 0.00079 0.00079 -0.00179 -0.00178 -0.00180 -0.00252 -0.00264 -0.00249 0.00096 0.00096 0.00095 0.00026 0.00026 0.00026 -0.00012 -0.00013 -0.00005 -0.00018 -0.00019 -0.00011 -0.00011 -0.00012 -0.00004 -0.00017 -0.00019 -0.00023 -0.00015 -0.00017 -0.00020 -0.00006 -0.00008 -0.00012 -0.00021 -0.00014 -0.00026 -0.00027 -0.00020 -0.00032 -0.00017 -0.00010 -0.00022 0.00006 0.00008 0.00003 0.00005 0.00008 0.00003 0.00003 0.00006 0.00001 -0.00093 -0.00085 -0.00089 -0.00081 -0.00073 -0.00076 -0.00089 -0.00081 -0.00084 2.71527 2.79516 2.79659 2.77936 2.79335 1.93820 1.93678 2.90157 2.91590 2.09590 2.09433 2.11977 2.91184 2.08739 2.09290 2.09480 2.11659 2.88647 2.10397 2.09000 2.88974 2.10517 2.10075 2.08911 2.08558 2.08603 2.08906 2.08537 2.08589 1.98749 1.98552 1.97768 1.99838 1.95088 1.98246 1.88921 1.87929 1.91860 1.92476 1.86532 1.88099 1.88291 1.92644 1.96335 1.87458 1.93516 1.95645 1.92115 1.89719 1.90520 1.91688 1.86472 1.92793 1.88386 1.98676 1.90687 1.89500 1.86114 1.87007 1.90292 1.90252 1.94215 1.95138 1.89396 1.87473 1.91622 1.92463 1.93781 1.92825 1.88261 1.92609 1.92504 1.93379 1.89322 1.89508 1.88959 1.92916 1.92532 1.92957 1.89492 1.89625 1.88761 -1.11083 3.04820 0.93139 -3.11626 -1.01245 1.05228 2.74592 -1.46384 0.67027 -3.02366 -0.91473 1.15729 -0.97298 -3.05675 1.16414 3.04449 0.96072 -1.10157 1.05926 -1.01304 -3.11255 -3.08803 1.12286 -0.97665 -1.07734 3.13355 1.03404 -3.11700 1.04209 -0.99473 1.04661 -1.07748 -3.11431 -1.00573 -3.12982 1.11654 -3.13329 -1.06350 0.95990 -1.00008 1.06971 3.09311 1.03896 3.10875 -1.15104 3.13672 -1.05487 1.03715 1.05803 -3.13356 -1.04154 -1.06297 1.02862 3.12064 -3.13218 -1.03631 1.05071 1.05574 -3.13158 -1.04455 -1.03225 1.06363 -3.13254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.009915 0.001969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.491514e-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 R28 R29 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 8 5 9 7 23 24 5 6 12 13 14 7 15 16 17 18 10 19 20 11 21 22 25 26 27 28 29 30 1.4369 1.4791 1.4797 1.4708 1.4783 1.0257 1.0249 1.5355 1.543 1.1091 1.1083 1.1218 1.5408 1.1046 1.1075 1.1085 1.12 1.5275 1.1134 1.106 1.5292 1.114 1.1117 1.1055 1.1036 1.1039 1.1055 1.1035 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 7 7 23 5 5 5 6 6 12 1 1 1 2 2 4 4 4 4 7 7 15 3 3 3 6 6 17 1 1 1 10 10 19 2 2 2 11 11 21 8 8 8 25 25 26 9 9 9 28 28 29 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 23 24 24 6 12 13 12 13 13 2 4 14 4 14 14 7 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 25 26 27 26 27 27 28 29 30 29 30 30 113.8735 113.7652 113.3003 114.4818 111.7688 113.5873 108.2429 107.6676 109.9303 110.2853 106.8756 107.7688 107.8786 110.3782 112.5036 107.4057 110.8714 112.0999 110.0776 108.701 109.1551 109.83 106.8374 110.4592 107.9337 113.8307 109.259 108.579 106.638 107.1444 109.0302 109.0089 111.2784 111.8058 108.514 107.4161 109.7945 110.2689 111.0309 110.4831 107.8596 110.3561 110.2949 110.7951 108.4736 108.5809 108.2702 110.5338 110.306 110.5552 108.5702 108.6493 108.1577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 8 5 5 5 9 9 9 5 5 5 23 23 23 24 24 24 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 8 8 8 5 5 5 9 9 9 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 4 14 10 19 20 1 4 14 11 21 22 6 17 18 6 17 18 1 2 14 1 2 14 1 2 14 7 15 16 7 15 16 7 15 16 3 17 18 3 17 18 3 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -63.6485 174.6372 53.3607 -178.594 -58.0544 60.2458 157.4325 -83.77 38.5073 -173.0985 -52.2591 66.4508 -55.8026 -175.1935 66.6458 174.4213 55.0303 -63.1303 60.6979 -58.0353 -178.333 -176.9205 64.3463 -55.9514 -61.7207 179.5461 59.2483 -178.5811 59.7186 -56.9809 59.975 -61.7253 -178.4248 -57.6207 -179.321 63.9795 -179.5117 -60.9257 55.0133 -57.2845 61.3015 177.2405 59.5378 178.1238 -65.9372 179.7174 -60.4444 59.4223 60.6175 -179.5442 -59.6776 -60.9057 58.9326 178.7992 -179.4074 -59.3276 60.252 60.536 -179.3842 -59.8046 -59.0924 60.9874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,6,4,7,5,3,1,2/E:(1,2)(3,4)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s3s6;s1;s2;s8;s9;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363194 0.000000 5.226010 5.276147 0.000000 2.396658 2.440917 3.811651 0.000000 1.435012 1.430058 5.014314 1.536459 0.000000 2.953728 2.966535 2.452157 1.534916 2.563219 0.000000 4.323023 4.388303 1.458268 2.525193 3.909234 1.528682 0.000000 1.421564 2.810150 6.521730 3.697281 2.373345 4.266608 5.699742 0.000000 3.644339 1.420892 5.588465 2.882900 2.380442 3.501526 4.639834 4.134295 0.000000 2.390439 4.196310 7.063592 4.778557 3.696381 5.092977 6.424981 1.513777 5.576590 0.000000 4.749517 2.390026 6.322057 4.256899 3.698381 4.526285 5.635263 4.986770 1.513903 6.351344 0.000000 3.360643 2.780210 4.100891 1.094409 2.192241 2.169726 2.741230 4.540266 2.650995 5.747448 4.045282 0.000000 2.582028 3.366148 4.067134 1.098505 2.144408 2.142589 2.725889 3.924430 3.884436 4.805545 5.309786 1.750622 0.000000 2.063555 2.072826 5.919831 2.166749 1.097351 3.502306 4.688992 2.628016 2.648502 4.009035 4.030373 2.492692 2.480532 0.000000 3.371319 2.657270 2.693698 2.170567 2.821213 1.096530 2.158233 4.482126 3.029349 5.406043 3.756431 2.540123 3.058309 3.810993 0.000000 2.603481 3.283595 2.683584 2.166731 2.784321 1.097034 2.158337 3.865610 4.162343 4.403602 5.114648 3.073358 2.484890 3.789149 1.763652 0.000000 4.931481 4.572495 2.090234 2.772295 4.217101 2.164752 1.095166 6.282144 4.482481 7.179316 5.445772 2.535843 3.087805 4.862807 2.502033 3.067491 0.000000 4.438217 4.962714 2.093044 2.758699 4.186302 2.167415 1.095558 5.855957 5.312772 6.457652 6.461261 3.056863 2.501756 4.835097 3.069396 2.515713 1.769726 0.000000 2.066244 3.178820 7.264533 4.025864 2.627747 4.909447 6.287524 1.095464 4.290851 2.148315 5.223200 4.717401 4.152190 2.403572 5.174573 4.661176 6.759695 6.369296 0.000000 2.074353 2.473674 6.665815 4.039382 2.642038 4.440848 5.953996 1.095253 3.779151 2.138213 4.329126 4.785706 4.520339 3.020450 4.384418 4.112799 6.475553 6.296014 1.783227 0.000000 3.964795 2.066881 6.407360 3.265521 2.638235 4.237691 5.307382 4.322339 1.095231 5.829268 2.150838 2.888797 4.090981 2.430598 3.958435 4.903242 5.077370 5.838381 4.196216 4.084183 0.000000 4.001110 2.088493 4.844812 2.553155 2.685497 3.013408 3.879031 4.787371 1.092620 6.163674 2.109987 2.047928 3.578419 3.067970 2.538482 3.889713 3.549214 4.611492 5.018077 4.561296 1.784366 0.000000 5.043473 5.452721 1.019134 4.073243 5.117212 2.659762 2.041341 6.283695 6.000312 6.616589 6.739724 4.593847 4.221446 6.073752 3.009095 2.455308 2.939516 2.386845 7.107020 6.472464 6.836258 5.397085 0.000000 6.112135 6.201462 1.019110 4.553375 5.870557 3.338847 2.037154 7.445739 6.416320 7.961876 7.168044 4.720327 4.674421 6.708206 3.639384 3.606845 2.387587 2.350054 8.149210 7.642283 7.182592 5.588463 1.630797 0.000000 3.346980 4.845563 8.094235 5.740390 4.521518 6.099460 7.473581 2.161512 6.182222 1.093611 6.809041 6.655396 5.812354 4.709201 6.321056 5.438068 8.199124 7.539286 2.495070 2.482217 6.363013 6.891661 7.643961 9.011171 0.000000 2.650948 4.364958 6.575748 4.887707 3.999147 4.861649 6.149689 2.158296 5.785537 1.095052 6.455167 5.917107 4.980705 4.560877 5.115957 4.022004 6.994755 6.242702 3.062807 2.488985 6.224733 6.278500 6.026131 7.483158 1.779936 0.000000 2.649461 4.802045 7.181337 4.885991 3.998076 5.295583 6.477340 2.158212 6.136841 1.095046 7.086290 5.873142 4.662569 4.191913 5.806712 4.580068 7.264797 6.323616 2.499610 3.055491 6.307479 6.623503 6.699952 8.000832 1.779791 1.759151 0.000000 5.701786 3.346818 6.831947 4.902711 4.527660 5.216557 6.135156 5.992559 2.162148 7.394961 1.093641 4.466023 5.938375 4.733307 4.441523 5.936670 5.759987 6.980467 6.137663 5.376922 2.496313 2.448375 7.371351 7.590451 7.850084 7.530046 8.092873 0.000000 4.870891 2.651525 5.815313 4.404975 3.998387 4.292712 5.365318 5.182187 2.158617 6.406276 1.095071 4.322428 5.495910 4.577465 3.351571 4.804191 5.257386 6.291312 5.626789 4.460454 3.064697 2.459715 6.194089 6.682521 6.903344 6.322903 7.190224 1.780062 0.000000 4.872478 2.648078 7.170031 4.875284 3.995658 5.236049 6.482184 4.789501 2.157990 6.118021 1.095108 4.797287 5.871888 4.213767 4.521623 5.669909 6.394221 7.255071 4.948042 3.996445 2.504526 3.034042 7.485139 8.064114 6.408099 6.295594 6.937795 1.779523 1.759167 0.000000 0.9645407 0.6348881 0.4306930 -9.92546 -9.90385 -9.88521 -9.87901 -9.87382 -9.87335 -0.97807 -0.92653 -0.80368 -0.71789 -0.68580 -0.67407 -0.61959 -0.56880 -0.54631 -0.53702 -0.50804 -0.46566 -0.45338 -0.43097 -0.42500 -0.40829 -0.40281 -0.39425 -0.37307 -0.35460 -0.35052 -0.33509 -0.33187 -0.32274 -0.31241 -0.30870 -0.30054 -0.29214 -0.28065 -0.26514 -0.26186 -0.20870 -0.20306 -0.16857 0.07145 0.07799 0.09129 0.09575 0.09821 0.11121 0.11375 0.12392 0.13386 0.14196 0.14922 0.15380 0.16697 0.16894 0.17093 0.17717 0.18448 0.18768 0.19234 0.19725 0.20149 0.20455 0.20930 0.21301 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 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0.000000 2.403575 2.507298 3.857689 0.000000 1.436940 1.479742 5.055890 1.535466 0.000000 2.950586 3.035792 2.480308 1.543003 2.575769 0.000000 4.350372 4.471253 1.478296 2.558126 3.940397 1.540841 0.000000 1.479116 2.882538 6.646172 3.766359 2.443965 4.361103 5.808225 0.000000 3.659386 1.470770 6.153914 3.238214 2.471215 3.979452 5.188109 4.038215 0.000000 2.419279 4.244562 7.119426 4.807143 3.741181 5.126019 6.469827 1.527460 5.508509 0.000000 4.718980 2.418247 6.926105 4.578231 3.776357 4.991686 6.201908 4.841489 1.529188 6.213234 0.000000 3.355123 2.780173 4.167427 1.109126 2.157328 2.185810 2.808832 4.582273 2.983464 5.768459 4.355407 0.000000 2.639455 3.437409 4.165938 1.108257 2.149138 2.189707 2.795345 3.996157 4.162835 4.853290 5.577195 1.781025 0.000000 2.108487 2.107382 5.997309 2.200749 1.121759 3.546384 4.755898 2.669076 2.549735 4.061548 3.963717 2.486136 2.498279 0.000000 3.345498 2.710111 2.702112 2.184314 2.831716 1.104604 2.170552 4.575792 3.553344 5.437183 4.292353 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6.312405 3.784815 3.665957 0.000000 4.148666 2.128815 5.689214 3.010526 2.793989 3.726376 4.673390 4.820371 1.111687 6.261627 2.182662 2.413707 3.948191 2.907122 3.311893 4.531298 4.326873 5.296706 4.918798 4.535227 1.799045 0.000000 5.100554 5.516876 1.025681 4.155147 5.181705 2.704027 2.106394 6.421517 6.512922 6.685426 7.252614 4.692101 4.391884 6.184658 2.989156 2.521637 2.988630 2.575137 7.221530 6.665046 7.323666 6.205137 0.000000 6.214492 6.288343 1.024931 4.660043 5.961007 3.405313 2.119342 7.627041 6.990642 8.087053 7.764991 4.839574 4.865772 6.844478 3.638918 3.708927 2.427319 2.569942 8.301863 7.863286 7.803442 6.423473 1.697717 0.000000 3.393389 4.936048 8.185658 5.792569 4.593999 6.169241 7.548135 2.174880 6.082058 1.105519 6.635781 6.696172 5.862497 4.769811 6.402958 5.484407 8.280686 7.589765 2.541581 2.547413 5.985780 6.943777 7.741262 9.163361 0.000000 2.670361 4.363503 6.651741 4.929124 4.031452 4.906638 6.218745 2.172689 5.746342 1.103639 6.323351 5.942695 5.077275 4.606498 5.132080 4.058919 7.060109 6.332470 3.106713 2.533052 5.957590 6.456027 6.111044 7.625434 1.792599 0.000000 2.669545 4.840053 7.153036 4.866751 4.019208 5.255843 6.443749 2.179197 6.089940 1.103870 6.978508 5.867533 4.660846 4.251367 5.771292 4.505416 7.248780 6.276276 2.541358 3.109350 6.033586 6.728165 6.696946 8.061556 1.793994 1.788967 0.000000 5.686727 3.391581 7.681575 5.326550 4.625734 5.833856 6.919453 5.795211 2.178634 7.210917 1.105490 4.911554 6.294995 4.640795 5.139444 6.445255 6.615746 7.667112 5.872901 5.078719 2.541910 2.523128 8.104055 8.451943 7.590709 7.384327 7.950793 0.000000 4.943231 2.663135 6.382979 4.669024 4.091247 4.735654 5.866864 5.226273 2.174263 6.478376 1.103526 4.488221 5.746008 4.536713 3.855944 5.237243 5.724967 6.741557 5.638239 4.461933 3.106387 2.530910 6.704399 7.201614 6.974086 6.401762 7.266070 1.793570 0.000000 4.707249 2.674595 7.561411 5.103679 4.029414 5.527674 6.871476 4.498134 2.177629 5.787819 1.103797 5.067717 6.042480 4.173409 4.875325 5.844479 6.856152 7.575922 4.706267 3.601177 2.536677 3.101888 7.761527 8.461481 6.048003 5.924622 6.654161 1.794680 1.787546 0.000000 0.9441800 0.5927841 0.4080309 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5111 LenP2D= 16915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.84D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -520.423652272489 -520.505799857904 -0.082147585415 -520.714154928301 -0.208355070397 -520.719001585961 -0.004846657660 -520.722472689475 -0.003471103513 -520.722565906798 -0.000093217324 -520.722570531132 -0.000004624334 -520.722514447640 0.000056083493 -520.722514576871 -0.000000129231 -520.722514607261 -0.000000030390 -520.722514623386 -0.000000016125 -520.722514624272 -0.000000000887 -520.722514624359 -0.000000000087 -520.722514624365 -0.000000000005 -520.722514624 14 5.188545650200e+02 -2.569697357124e+03 8.530273020650e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.42370554e-02 8.76278736e-02 8.54071167e-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 27 28 29 30 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026335154 0.001011248 -0.000356589 -0.014309558 -0.009044000 -0.025723822 0.010686751 -0.000225554 -0.010689418 -0.001372599 -0.016273419 -0.001248478 0.022689978 -0.015218571 0.013693640 0.001724701 0.003843802 0.004993101 -0.007029660 0.002015530 -0.000259200 -0.023565832 -0.001858936 -0.012025660 0.003958010 0.020953220 -0.002093726 0.004007666 -0.006840672 0.001068178 -0.006858728 0.000101958 -0.006465741 0.000142350 0.006791781 0.003137318 -0.002376361 -0.004150486 0.005422953 -0.009010258 0.006675071 0.011781757 0.001385861 0.003508912 -0.004706195 -0.004145614 -0.004222048 -0.002491811 0.002683786 0.006598644 0.003182091 -0.005840481 -0.006183337 0.015569337 -0.007268821 0.005376029 0.008906063 -0.001164243 0.007931568 -0.003064293 -0.002988784 0.003517756 0.011949324 0.009987708 -0.002856386 0.005663355 -0.006701908 -0.005570366 -0.009344434 0.013269357 0.002181021 -0.001373939 -0.006655440 0.000733776 -0.001725119 0.002490698 -0.000454330 -0.005918971 -0.000741851 -0.004891665 0.004801357 0.002724675 0.005969172 0.002448085 0.004159301 -0.001486910 -0.004296176 -0.006215860 0.002067192 -0.000832988 0.026335154 0.008474486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -520.736425861617 -520.736460450191 -0.000034588574 -520.736388938382 0.000071511809 -520.736386887735 0.000002050647 -520.736389591907 -0.000002704172 -520.736389609860 -0.000000017952 -520.736389621904 -0.000000012044 -520.736389622143 -0.000000000240 -520.736389622171 -0.000000000028 -520.736389622161 0.000000000010 -520.736389622 10 5.180923365782e+02 -2.542442434412e+03 8.400559696387e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757357 -18.752751 -13.958577 -9.986491 -9.941602 -9.933827 -9.906670 -9.888769 -9.884391 -9.880634 -9.872270 -0.953987 -0.899538 -0.783590 -0.710769 -0.675847 -0.670478 -0.614903 -0.557756 -0.544642 -0.533583 -0.502240 -0.449457 -0.443990 -0.423059 -0.418701 -0.400976 -0.392973 -0.391886 -0.366392 -0.350230 -0.344407 -0.333707 -0.329948 -0.315938 -0.313473 -0.309118 -0.297133 -0.290117 -0.276648 -0.260132 -0.258098 -0.209872 -0.200401 -0.160694 0.063709 0.074541 0.081589 0.090971 0.093028 0.101384 0.108215 0.124229 0.129533 0.135266 0.140655 0.154324 0.160639 0.162140 0.167620 0.173379 0.176385 0.185595 0.187662 0.188897 0.196223 0.197444 0.201995 0.208311 0.214080 0.228572 0.240639 0.244893 0.255938 0.269147 0.281219 0.286724 0.288696 0.299183 0.300872 0.304427 0.324630 0.327952 0.340137 0.351525 0.362278 0.370725 0.397586 0.408164 0.413180 0.441986 0.449193 0.466529 0.479285 0.491921 0.502719 0.524550 0.555048 0.570450 0.630205 0.715394 0.735156 0.803711 0.830461 0.841739 0.861840 0.870279 0.888908 0.923359 0.940341 0.943683 0.958770 0.962345 0.981370 0.995917 1.024076 1.028837 1.055936 1.065892 1.074328 1.085686 1.087395 1.091369 1.101354 1.115443 1.150544 1.174134 1.189290 1.220351 1.260325 1.266095 1.291111 1.311130 1.379562 1.479709 1.696662 1.843353 22.451314 22.511380 22.533606 22.574296 22.624896 22.633686 22.655383 22.689579 31.481785 41.532282 41.584978 29.116956 29.117519 22.050130 15.961278 15.960226 15.959764 15.960308 15.956414 15.956753 15.956694 15.957613 2.375725 2.612701 1.766286 1.494671 1.496871 1.528789 1.599527 1.571148 1.513473 1.433681 1.404933 1.456121 1.270572 1.217735 1.102385 1.089609 1.142938 1.079614 1.307217 1.347183 1.186240 1.158488 1.248538 1.374680 1.172591 1.174339 1.382643 1.381003 1.245132 1.919951 2.022203 2.207918 2.198206 1.609403 1.695231 1.207907 1.968887 1.524393 1.147790 1.309346 1.180853 1.162720 1.068908 1.210372 1.278345 1.320006 1.422959 1.109677 1.309027 1.176136 1.081638 1.109616 1.140398 1.229275 1.343239 1.373436 1.407361 1.367968 1.315754 1.185022 1.835450 1.782624 1.579292 1.484728 1.383564 1.490789 1.442520 1.653805 1.392887 1.330285 1.262777 1.286971 1.452384 1.617746 2.125980 2.426041 1.640972 1.873777 2.113540 2.110400 2.347809 2.266260 2.180604 2.225897 1.946937 2.328278 2.076352 1.834121 1.878224 2.286119 2.427306 2.573755 2.648338 2.699310 2.900423 2.943780 2.852947 2.860351 3.037850 2.863644 3.236597 2.993748 2.950425 2.735824 2.760258 2.872622 2.644167 2.622699 2.540727 2.577856 2.601051 2.665529 2.679250 2.642792 2.601137 2.822287 2.820240 2.865119 2.680393 2.878452 3.032654 2.756939 3.190170 2.910248 5.218631 5.242164 57.400821 57.405609 57.410603 57.406461 57.381834 57.383942 57.392455 57.375207 80.073610 105.845991 105.846376 5.180923365782D+02 PT1432.100S 2017-06-11T21:18:30.000+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 27 28 29 30 O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.258566 -0.246314 -0.520360 -0.479824 0.027165 -0.353478 -0.426149 -0.212768 -0.220170 -0.696083 -0.694396 0.209778 0.219516 0.190035 0.229505 0.221765 0.206527 0.183817 0.176112 0.224720 0.192378 0.198239 0.249764 0.257993 0.206279 0.229447 0.221864 0.205072 0.233352 0.224778 0.00000 -9.93383 -9.90667 -9.88877 -9.88439 -9.88063 -9.87227 -0.95399 -0.89954 -0.78359 -0.71077 -0.67585 -0.67048 -0.61490 -0.55776 -0.54464 -0.53358 -0.50224 -0.44946 -0.44399 -0.42306 -0.41870 -0.40098 -0.39297 -0.39189 -0.36639 -0.35023 -0.34441 -0.33371 -0.32995 -0.31594 -0.31347 -0.30912 -0.29713 -0.29012 -0.27665 -0.26013 -0.25810 -0.20987 -0.20040 -0.16069 0.06371 0.07454 0.08159 0.09097 0.09303 0.10138 0.10821 0.12423 0.12953 0.13527 0.14066 0.15432 0.16064 0.16214 0.16762 0.17338 0.17638 0.18560 0.18766 0.18890 0.19622 0.19744 0.20199 0.20831 0.21408 0.22857 0.24064 0.24489 0.25594 0.26915 0.28122 0.28672 0.28870 0.29918 0.30087 0.30443 0.32463 0.32795 0.34014 0.35152 0.36228 0.37073 0.39759 0.40816 0.41318 0.44199 0.44919 0.46653 0.47928 0.49192 0.50272 0.52455 0.55505 0.57045 0.63021 0.71539 0.73516 0.80371 0.83046 0.84174 0.86184 0.87028 0.88891 0.92336 0.94034 0.94368 0.95877 0.96235 0.98137 0.99592 1.02408 1.02884 1.05594 1.06589 1.07433 1.08569 1.08740 1.09137 1.10135 1.11544 1.15054 1.17413 1.18929 1.22035 1.26033 1.26610 1.29111 1.31113 1.37956 1.47971 1.69666 1.84335 22.45131 22.51138 22.53361 22.57430 22.62490 22.63369 22.65538 22.68958 31.48179 41.53228 41.58498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75736 -18.75275 -13.95858 -9.98649 -9.94160 -9.93383 -9.90667 -9.88877 -9.88439 -9.88063 -9.87227 -0.95399 -0.89954 -0.78359 -0.71077 -0.67585 -0.67048 -0.61490 -0.55776 -0.54464 -0.53358 -0.50224 -0.44946 -0.44399 -0.42306 -0.41870 -0.40098 -0.39297 -0.39189 -0.36639 -0.35023 -0.34441 -0.33371 -0.32995 -0.31594 -0.31347 -0.30912 -0.29713 -0.29012 -0.27665 -0.26013 -0.25810 -0.20987 -0.20040 -0.16069 0.06371 0.07454 0.08159 0.09097 0.09303 0.10138 0.10821 0.12423 0.12953 0.13527 0.14066 0.15432 0.16064 0.16214 0.16762 0.17338 0.17638 0.18560 0.18766 0.18890 0.19622 0.19744 0.20199 0.20831 0.21408 0.22857 0.24064 0.24489 0.25594 0.26915 0.28122 0.28672 0.28870 0.29918 0.30087 0.30443 0.32463 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68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85934 0.94413 0.91852 1.01152 1.11885 1.28681 0.21949 0.35320 0.43155 1.13241 0.85935 0.94396 0.92208 1.34750 0.94141 1.11722 0.48770 0.15688 0.36984 1.15932 0.83119 0.83278 0.76856 0.93147 1.12398 1.01716 0.16013 0.42624 0.32062 1.17428 0.81416 0.72545 0.63376 0.86015 0.91452 0.89494 0.05930 0.18681 0.16804 1.17459 0.81397 0.75822 0.54031 0.91711 0.72806 0.81970 0.07912 0.01755 0.10050 1.17428 0.81426 0.72551 0.60404 0.85813 0.92751 0.87933 0.03874 0.19394 0.12984 1.17436 0.81431 0.73084 0.61473 0.86603 0.91423 0.83248 0.11438 0.21615 0.10015 1.17443 0.81422 0.74722 0.59375 0.69862 0.93382 0.94474 0.04439 0.09941 0.15191 1.17443 0.81426 0.74716 0.58914 0.95154 0.73039 0.89530 0.17447 0.01733 0.12440 1.17423 0.81435 0.72700 0.67925 0.91546 0.87726 0.92303 0.20302 0.14709 0.22297 1.17423 0.81436 0.72737 0.67781 0.93076 0.89365 0.88992 0.23533 0.16915 0.16187 0.51286 0.29514 0.51033 0.28066 0.51662 0.31347 0.51023 0.25706 0.51122 0.27530 0.51680 0.28549 0.51459 0.31362 0.51564 0.30822 0.51315 0.26113 0.51517 0.30222 0.51636 0.29045 0.50264 0.23698 0.50436 0.22763 0.50849 0.28932 0.50869 0.26016 0.50931 0.26729 0.50839 0.28980 0.50844 0.25804 0.50906 0.26721 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 27 28 29 30 O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.275801 -0.278337 -0.571451 -0.431403 0.050862 -0.345573 -0.377661 -0.202514 -0.218433 -0.683679 -0.674453 0.191998 0.209007 0.169908 0.232715 0.213483 0.197705 0.171795 0.176147 0.225719 0.182606 0.193193 0.260372 0.268007 0.202194 0.231146 0.223402 0.201804 0.233513 0.223728 0.00000 -3.12444297e-01 1.98792816e-01 8.15007302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7942 0.5053 2.0715 2.2754 -62.8195 -63.2197 -70.4763 -4.3616 2.5953 3.3000 2.6857 2.2854 -4.9711 -4.3616 2.5953 3.3000 -4.0610 8.6397 4.4568 8.2564 -26.2396 9.9629 -10.2668 -2.2798 -4.5010 3.9292 -1887.7186 -1364.7056 -305.2403 4.8104 16.9410 66.1685 18.0560 -21.5425 3.0523 -529.8467 -425.5053 -277.2955 26.4644 -30.1461 29.1146 0 -520.7363896 4.049E-9 1.775E-5 1.9967345,1.6991722,-3.6959067,-3.2427751,1.9295612,2.4534361 C01 [X(C8H19N1O2)] -0.3124443 0.1987928 0.8150073 @ -0.000003816 0.000053528 0.000000902 -0.000016524 0.000071264 -0.000011661 -0.000011965 -0.000008929 0.000050820 -0.000009933 0.000017837 0.000006673 0.000002379 -0.000087452 0.000025371 -0.000009024 -0.000001940 -0.000015151 0.000036019 -0.000008171 -0.000047383 0.000025911 -0.000009088 0.000007522 0.000007307 -0.000042307 0.000000651 -0.000011028 0.000005378 0.000006888 0.000003536 0.000006464 0.000009453 0.000001163 -0.000010357 -0.000004793 0.000008698 -0.000007841 0.000001209 0.000000755 -0.000001207 -0.000001946 -0.000005183 0.000004937 -0.000000011 0.000001950 0.000003168 0.000001811 -0.000002849 0.000002466 -0.000002610 0.000001446 -0.000001001 0.000007076 -0.000000826 0.000003030 -0.000002281 -0.000004433 -0.000004826 0.000000137 -0.000002937 0.000002993 -0.000004121 -0.000003480 0.000003320 0.000000352 0.000003344 0.000018447 -0.000007787 -0.000007268 0.000004163 -0.000015467 0.000004503 -0.000000627 0.000000143 0.000002755 -0.000004958 -0.000000150 0.000001446 -0.000008200 -0.000001981 -0.000004671 -0.000003525 0.000004167 -0.000003785 0.000002718 -0.000003532 -0.000003488 0.000000716 -0.000004299 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,6,4,7,5,3,1,2/E:(1,2)(3,4)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s3s6;s1;s2;s8;s9;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000080672 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,8,9,6,4,7,5,3,1,2/E:(1,2)(3,4)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s3s6;s1;s2;s8;s9;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32104.inp" -scrdir="/scratch/" chk=000080672-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 000080672 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 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000200 0.000049 0.052772 0.013636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.707368e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 663.5577397481 148 340 148 45 45 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 30 30 30 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 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,6,4,7,5,3,1,2/E:(1,2)(3,4)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s3s6;s1;s2;s8;s9;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356317 0.000000 5.257773 5.351570 0.000000 2.403576 2.507297 3.857689 0.000000 1.436940 1.479742 5.055891 1.535466 0.000000 2.950586 3.035791 2.480309 1.543003 2.575769 0.000000 4.350371 4.471252 1.478296 2.558126 3.940397 1.540841 0.000000 1.479116 2.882538 6.646172 3.766359 2.443964 4.361103 5.808224 0.000000 3.659386 1.470770 6.153914 3.238213 2.471214 3.979452 5.188108 4.038214 0.000000 2.419279 4.244562 7.119426 4.807143 3.741180 5.126018 6.469826 1.527460 5.508508 0.000000 4.718980 2.418247 6.926105 4.578231 3.776357 4.991687 6.201908 4.841489 1.529188 6.213233 0.000000 3.355123 2.780173 4.167428 1.109125 2.157329 2.185809 2.808832 4.582273 2.983464 5.768459 4.355407 0.000000 2.639454 3.437409 4.165938 1.108257 2.149138 2.189707 2.795345 3.996157 4.162834 4.853290 5.577195 1.781025 0.000000 2.108486 2.107382 5.997309 2.200749 1.121758 3.546383 4.755897 2.669076 2.549734 4.061548 3.963717 2.486135 2.498279 0.000000 3.345499 2.710110 2.702113 2.184314 2.831716 1.104605 2.170552 4.575792 3.553344 5.437183 4.292353 2.535744 3.103771 3.848524 0.000000 2.584427 3.342419 2.731573 2.168716 2.790087 1.107525 2.181424 3.944914 4.557701 4.414149 5.495682 3.091215 2.536409 3.825774 1.776368 0.000000 4.957900 4.643053 2.103177 2.805364 4.242405 2.174805 1.108521 6.387885 5.048930 7.230159 6.048672 2.599771 3.146322 4.922294 2.506635 3.093272 0.000000 4.464431 5.029946 2.185817 2.751719 4.188146 2.174486 1.120036 5.940585 5.783262 6.492266 6.951684 3.094997 2.522170 4.864826 3.088234 2.545380 1.787257 0.000000 2.121642 3.288214 7.357331 4.061284 2.691697 4.974305 6.357076 1.113387 4.135303 2.192510 5.053586 4.733251 4.152583 2.430314 5.261440 4.705865 6.832067 6.390041 0.000000 2.115811 2.527590 6.854979 4.127623 2.705003 4.590189 6.115424 1.105988 3.607875 2.193491 4.098618 4.819407 4.608985 3.011005 4.536166 4.265465 6.619204 6.433443 1.801350 0.000000 3.837686 2.124614 6.977599 3.631724 2.677661 4.678859 5.875868 3.990754 1.114037 5.516403 2.191397 3.360961 4.349510 2.270608 4.448584 5.204346 5.735531 6.312405 3.784816 3.665957 0.000000 4.148666 2.128815 5.689214 3.010526 2.793989 3.726376 4.673391 4.820370 1.111687 6.261626 2.182662 2.413707 3.948191 2.907121 3.311893 4.531298 4.326874 5.296706 4.918799 4.535227 1.799045 0.000000 5.100554 5.516876 1.025681 4.155147 5.181705 2.704027 2.106394 6.421517 6.512922 6.685426 7.252614 4.692101 4.391884 6.184658 2.989157 2.521637 2.988630 2.575136 7.221530 6.665046 7.323666 6.205138 0.000000 6.214492 6.288343 1.024931 4.660043 5.961007 3.405313 2.119343 7.627041 6.990642 8.087053 7.764992 4.839574 4.865773 6.844478 3.638919 3.708927 2.427319 2.569943 8.301863 7.863287 7.803442 6.423474 1.697718 0.000000 3.393389 4.936048 8.185657 5.792569 4.593998 6.169240 7.548134 2.174880 6.082058 1.105519 6.635780 6.696172 5.862496 4.769811 6.402957 5.484407 8.280686 7.589764 2.541581 2.547412 5.985780 6.943777 7.741262 9.163361 0.000000 2.670361 4.363503 6.651741 4.929124 4.031451 4.906638 6.218744 2.172689 5.746341 1.103640 6.323351 5.942695 5.077275 4.606497 5.132080 4.058919 7.060109 6.332469 3.106714 2.533051 5.957590 6.456026 6.111043 7.625434 1.792599 0.000000 2.669545 4.840054 7.153036 4.866752 4.019208 5.255843 6.443749 2.179198 6.089941 1.103871 6.978509 5.867534 4.660846 4.251368 5.771293 4.505416 7.248781 6.276276 2.541358 3.109351 6.033587 6.728165 6.696946 8.061557 1.793993 1.788968 0.000000 5.686728 3.391582 7.681576 5.326550 4.625735 5.833857 6.919453 5.795211 2.178635 7.210917 1.105490 4.911554 6.294995 4.640795 5.139444 6.445255 6.615746 7.667112 5.872902 5.078720 2.541910 2.523128 8.104055 8.451943 7.590709 7.384327 7.950794 0.000000 4.943231 2.663134 6.382979 4.669024 4.091247 4.735654 5.866864 5.226273 2.174264 6.478375 1.103526 4.488221 5.746008 4.536713 3.855944 5.237243 5.724967 6.741556 5.638239 4.461933 3.106387 2.530911 6.704399 7.201614 6.974085 6.401761 7.266070 1.793571 0.000000 4.707250 2.674595 7.561412 5.103679 4.029415 5.527674 6.871476 4.498134 2.177630 5.787819 1.103798 5.067717 6.042480 4.173410 4.875325 5.844480 6.856153 7.575923 4.706268 3.601177 2.536678 3.101889 7.761528 8.461482 6.048003 5.924622 6.654162 1.794681 1.787546 0.000000 C8H19NO2 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 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,6,4,7,5,3,1,2/E:(1,2)(3,4)(10,11)/rA:30OONCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s3s6;s1;s2;s8;s9;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s3;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9441800 0.5927842 0.4080309 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= 5460 NPrTT= 26853 LenC2= 5111 LenP2D= 16915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.84D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 146 146 146 146 146 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -520.449363522920 -520.520847762919 -0.071484239998 -520.724485431058 -0.203637668140 -520.732052437416 -0.007567006358 -520.736163750143 -0.004111312727 -520.736312989711 -0.000149239569 -520.736318501826 -0.000005512115 -520.736339297964 -0.000020796138 -520.736339256645 0.000000041319 -520.736339518146 -0.000000261501 -520.736339535625 -0.000000017480 -520.736339538349 -0.000000002724 -520.736339538647 -0.000000000298 -520.736339538655 -0.000000000009 -520.736339538646 0.000000000009 -520.736339539 15 5.180924540437e+02 -2.542442526896e+03 8.400559935652e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532101. IVT= 86350 IEndB= 86350 NGot= 939524096 MDV= 878645896 LenX= 878645896 LenY= 878623551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454457. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.98D-15 1.08D-09 XBig12= 8.59D+01 1.88D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.98D-15 1.08D-09 XBig12= 8.77D+00 4.48D-01. 90 vectors produced by pass 2 Test12= 4.98D-15 1.08D-09 XBig12= 2.43D-02 1.28D-02. 90 vectors produced by pass 3 Test12= 4.98D-15 1.08D-09 XBig12= 3.86D-06 1.61D-04. 35 vectors produced by pass 4 Test12= 4.98D-15 1.08D-09 XBig12= 1.53D-10 1.64D-06. 3 vectors produced by pass 5 Test12= 4.98D-15 1.08D-09 XBig12= 7.84D-15 9.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 398 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.425 1.679 109.304 0.628 1.958 89.879 151.697 2.130 158.151 0.331 3.897 145.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1086.700S 2017-06-11T21:23:22.000+02:00 -18.75737 -18.75274 -13.95857 -9.98649 -9.94160 -9.93383 -9.90667 -9.88877 -9.88439 -9.88063 -9.87227 -0.95399 -0.89954 -0.78359 -0.71077 -0.67585 -0.67048 -0.61490 -0.55776 -0.54464 -0.53358 -0.50224 -0.44946 -0.44399 -0.42306 -0.41870 -0.40097 -0.39297 -0.39189 -0.36639 -0.35023 -0.34441 -0.33371 -0.32995 -0.31594 -0.31347 -0.30912 -0.29713 -0.29012 -0.27665 -0.26013 -0.25810 -0.20988 -0.20040 -0.16070 0.06371 0.07454 0.08159 0.09097 0.09303 0.10138 0.10821 0.12423 0.12953 0.13526 0.14065 0.15433 0.16064 0.16214 0.16762 0.17338 0.17638 0.18560 0.18766 0.18890 0.19623 0.19745 0.20200 0.20831 0.21408 0.22857 0.24064 0.24489 0.25594 0.26915 0.28121 0.28673 0.28870 0.29918 0.30088 0.30444 0.32463 0.32797 0.34012 0.35152 0.36228 0.37073 0.39759 0.40816 0.41317 0.44200 0.44920 0.46650 0.47927 0.49192 0.50271 0.52455 0.55504 0.57046 0.63020 0.71540 0.73517 0.80370 0.83047 0.84174 0.86184 0.87028 0.88890 0.92336 0.94034 0.94368 0.95877 0.96235 0.98137 0.99591 1.02408 1.02884 1.05593 1.06590 1.07433 1.08569 1.08739 1.09137 1.10136 1.11544 1.15055 1.17413 1.18930 1.22035 1.26033 1.26609 1.29110 1.31110 1.37955 1.47971 1.69667 1.84335 22.45132 22.51138 22.53361 22.57430 22.62490 22.63369 22.65538 22.68958 31.48179 41.53229 41.58498 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 27 28 29 30 O O N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.275752 -0.278322 -0.571477 -0.431266 0.050657 -0.345630 -0.377557 -0.202534 -0.218383 -0.683613 -0.674474 0.191980 0.208983 0.169956 0.232688 0.213496 0.197687 0.171777 0.176144 0.225744 0.182615 0.193177 0.260368 0.268002 0.202174 0.231124 0.223386 0.201803 0.233526 0.223719 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.275752 -0.278322 -0.043107 -0.030302 0.220613 0.100555 -0.008093 0.199354 0.157409 -0.026929 -0.015426 0.00000 -3.38888423e-01 1.16799139e-01 8.20265110e-01 1.12425029e+02 1.67874642e+00 1.09303931e+02 6.28279520e-01 1.95821482e+00 8.98791500e+01 -11.5801 -9.7556 -5.1770 -0.0006 0.0003 0.0004 25.6837 42.2233 43.6271 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 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|A|A|A|A|A|A|A|A|A|A|A|A 25.4959 42.0403 43.5645 60.4134 64.5386 77.7636 121.0793 149.5744 194.8869 201.4408 235.7839 243.3391 248.0945 266.1941 323.6035 327.3094 418.0941 455.4229 534.6224 604.1192 643.5280 752.2910 801.2318 810.7097 813.4134 845.6980 872.2536 913.3125 943.9392 977.8951 1028.1302 1042.7620 1062.5411 1079.0119 1100.9697 1110.4920 1115.1109 1126.0459 1136.2538 1138.3748 1158.2706 1210.9625 1244.4562 1250.2204 1271.7754 1278.4443 1289.5312 1315.6778 1325.2542 1357.4414 1373.9526 1382.1388 1389.2540 1393.7122 1397.4351 1454.1371 1458.5611 1459.3842 1474.2260 1478.5078 1480.8635 1492.0548 1493.4926 1495.4985 1636.2835 2843.7923 2853.8293 2916.7142 2933.6763 2967.9819 2978.9993 2991.1918 2992.4328 2993.1312 3003.8467 3027.5633 3033.4071 3073.4463 3089.8927 3090.4715 3100.1237 3100.7055 3447.7049 3575.7503 2.6264 1.9245 2.2476 3.3174 1.6796 2.6741 2.7440 2.9286 2.3762 2.3924 1.2421 1.3909 1.1982 3.4159 3.2900 3.0000 3.2183 2.9321 4.1549 1.2728 4.2599 1.2663 1.7570 1.1194 1.1204 2.5481 1.5789 2.8144 2.5427 2.1555 3.0266 3.4163 2.9666 2.3279 2.3490 2.0384 2.2360 2.2151 1.4426 1.5260 1.6830 1.3973 1.1611 1.1480 1.2686 1.0750 1.3430 1.2645 1.2022 1.4977 1.3487 1.2599 1.4714 1.2853 1.3284 1.0799 1.0412 1.0414 1.0751 1.0510 1.0476 1.0790 1.0826 1.0905 1.0938 1.0823 1.0715 1.0571 1.0657 1.1032 1.0614 1.0801 1.0358 1.0359 1.0680 1.0988 1.0957 1.1022 1.0988 1.0991 1.1012 1.1009 1.0446 1.0974 0.0010 0.0020 0.0025 0.0071 0.0041 0.0095 0.0237 0.0386 0.0532 0.0572 0.0407 0.0485 0.0435 0.1426 0.2030 0.1894 0.3315 0.3583 0.6997 0.2737 1.0394 0.4222 0.6646 0.4335 0.4367 1.0737 0.7078 1.3832 1.3349 1.2145 1.8850 2.1886 1.9733 1.5969 1.6776 1.4811 1.6382 1.6549 1.0974 1.1651 1.3303 1.2073 1.0594 1.0572 1.2090 1.0352 1.3158 1.2896 1.2440 1.6260 1.5000 1.4180 1.6732 1.4709 1.5284 1.3454 1.3051 1.3068 1.3767 1.3537 1.3535 1.4153 1.4228 1.4370 1.7255 5.1571 5.1418 5.2987 5.4039 5.7254 5.5498 5.6940 5.4647 5.4678 5.6777 5.9340 5.9403 6.1345 6.1810 6.1849 6.2353 6.2362 7.3161 8.2669 2.0224 0.5531 0.1835 0.3288 4.7862 4.1067 1.1004 8.2932 1.0205 2.4428 3.3439 5.4823 43.5520 7.3463 6.2614 3.1724 23.7889 3.5784 0.8824 215.3091 2.1628 0.7711 36.2341 4.5113 4.7390 9.6382 2.4242 42.2780 124.7284 18.4265 21.7668 139.9711 44.7600 14.5526 13.7099 9.4933 12.5121 60.4547 7.6172 6.4935 38.2975 15.4035 3.1732 1.7188 11.7231 2.4088 27.7270 36.4043 34.9822 2.3906 3.9368 13.7769 16.8124 17.8531 14.5275 6.8905 12.1879 11.0564 5.2551 5.7533 8.1145 5.1694 4.4599 6.1443 41.3508 78.1162 127.8522 66.1204 75.4287 59.7646 39.5556 13.5864 30.1820 22.3956 58.2400 16.2062 23.2145 51.0906 37.5382 37.4157 41.3922 38.1033 2.4539 0.1560 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.04 -0.01 -0.04 -0.05 -0.01 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