Gaussian 09 GINC-KIMIK2031 CBGUSER 000023548 EM64L-G09RevD.01 27-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 170.10119999999995 0 1 AuxInfo=1/0/N:13,11,9,7,10,6,5,8,12,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s7;s8s9;s1;s1s3s4;s11;s6;s7;s4;s9;s10;s11;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24082.inp" -scrdir="/scratch/" chk=000023548.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 000023548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 11 13 13 13 11 12 8 24 12 5 12 16 6 7 8 14 9 15 10 10 17 18 13 19 20 21 22 23 1.4323 1.3695 1.3614 0.9727 1.2249 1.3953 1.3927 1.0173 1.395 1.3949 1.3947 1.0877 1.3948 1.0813 1.3949 1.395 1.0862 1.0867 1.5139 1.0956 1.0957 1.0936 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 5 5 12 4 4 6 5 5 8 5 5 9 2 2 6 7 7 10 8 8 9 1 1 1 13 13 19 1 1 3 11 11 11 21 21 22 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 24 12 16 16 6 7 7 8 14 14 9 15 15 6 10 10 10 17 17 9 18 18 13 19 20 19 20 20 3 4 4 21 22 23 22 23 23 116.0396 108.8916 128.598 115.8411 115.5609 120.0132 119.9965 119.9902 120.0061 120.4373 119.5566 120.0076 124.1863 115.8061 120.0022 119.9982 119.9997 119.9964 120.0705 119.9331 120.0 120.721 119.279 109.009 109.4364 109.449 109.7455 109.738 109.4483 123.5536 109.2971 127.1493 110.959 110.6067 110.5991 108.8427 108.8505 106.8688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 24 24 12 12 16 16 5 5 16 16 4 4 7 7 4 4 6 6 5 5 14 14 5 5 15 15 2 2 6 6 7 7 17 17 1 1 1 19 19 19 20 20 20 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 8 8 5 5 5 5 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 19 20 3 4 6 10 6 7 6 7 1 3 1 3 8 14 8 14 9 15 9 15 2 10 2 10 10 17 10 17 9 18 9 18 8 18 8 18 21 22 23 21 22 23 21 22 23 179.9978 -59.97 59.9671 0.0031 179.9644 179.9929 -0.002 -179.9626 -0.01 0.0332 179.9858 -179.9945 -0.035 0.0098 179.9693 179.9478 -0.0347 -0.0048 -179.9872 -179.9526 0.0396 0.0 179.9922 -179.9949 0.0 -0.0123 179.9826 0.0095 -179.9993 -179.9833 0.0079 -179.9956 -0.008 0.0095 179.9971 -0.0142 179.998 179.9945 0.0067 179.9969 -59.1043 59.0934 60.1557 -178.9455 -60.7478 -60.1509 60.7478 178.9455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4532 LenP2D= 15434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.68D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.01265 0.01754 0.01771 0.01789 0.02033 0.02095 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02165 0.02203 0.04848 0.05469 0.05618 0.05824 0.06802 0.10755 0.13572 0.13752 0.15492 0.16000 0.16000 0.16000 0.16001 0.16024 0.16073 0.16992 0.20190 0.21063 0.22265 0.22790 0.23478 0.23744 0.24891 0.25027 0.25471 0.29681 0.32513 0.34170 0.34244 0.34261 0.34408 0.34455 0.35033 0.35154 0.35246 0.35510 0.37473 0.42362 0.43036 0.44797 0.45686 0.46420 0.46495 0.46784 0.47760 0.49713 0.52793 0.52913 0.55438 0.89265 RFO step: Lambda=-1.08607811D-07. 1 2 0.00025750 0.00000004 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.81604 2.66348 2.65983 1.86892 2.37352 2.68538 2.61905 1.93181 2.67861 2.68659 2.66179 2.07004 2.66420 2.06144 2.67535 2.66878 2.07020 2.07318 2.88228 2.08842 2.08842 2.08848 2.08517 2.08517 2.00889 1.92998 2.23155 2.04884 2.00280 2.04035 2.14242 2.10041 2.08803 2.12307 2.07209 2.07174 2.09235 2.11909 2.02991 2.14202 2.11125 2.12644 2.07642 2.08033 2.06850 2.10833 2.10635 1.86204 1.89351 1.89351 1.96257 1.96257 1.88746 2.16860 1.87800 2.23659 1.91450 1.93685 1.93686 1.89063 1.89063 1.89312 3.14144 -1.02345 1.02314 0.00011 3.14139 3.14158 -0.00001 3.14159 -0.00001 -0.00001 3.14158 -3.14144 -0.00018 0.00016 3.14142 3.14159 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 -1.05315 1.05315 1.06779 -3.12696 -1.02066 -1.06778 1.02066 3.12695 0.00005 -0.00003 -0.00008 0.00004 -0.00001 -0.00001 0.00014 0.00001 0.00005 0.00000 0.00003 0.00003 0.00008 0.00002 0.00005 0.00002 0.00000 0.00004 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00005 0.00000 0.00003 -0.00003 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00014 -0.00004 -0.00006 0.00000 0.00003 0.00001 0.00008 0.00001 0.00004 0.00002 0.00000 0.00004 0.00007 0.00002 0.00006 0.00001 0.00001 0.00004 0.00003 0.00005 0.00005 0.00002 0.00003 0.00003 0.00003 -0.00008 0.00004 0.00002 -0.00006 -0.00011 0.00011 0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00004 -0.00008 0.00008 0.00000 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00003 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00005 -0.00007 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00010 0.00013 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00014 0.00011 -0.00013 0.00012 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00004 -0.00001 0.00003 0.00001 0.00004 0.00021 -0.00007 -0.00014 0.00006 -0.00005 -0.00007 0.00024 0.00001 0.00007 -0.00004 0.00007 0.00005 0.00010 0.00003 0.00006 0.00004 0.00000 0.00008 0.00003 0.00003 0.00003 0.00007 0.00004 0.00004 0.00010 0.00038 -0.00008 0.00019 -0.00012 0.00004 0.00001 -0.00005 0.00013 -0.00010 -0.00003 -0.00003 0.00008 -0.00005 0.00001 0.00011 -0.00013 0.00005 0.00000 -0.00005 0.00002 -0.00003 0.00002 0.00006 0.00000 0.00000 -0.00005 -0.00004 0.00004 0.00007 0.00003 -0.00010 0.00009 -0.00006 -0.00006 0.00004 0.00004 -0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00007 -0.00001 0.00006 -0.00008 0.00001 0.00007 -0.00006 0.00007 -0.00010 -0.00020 0.00006 -0.00003 -0.00006 0.00032 0.00002 0.00011 -0.00002 0.00007 0.00008 0.00017 0.00005 0.00012 0.00005 0.00001 0.00012 0.00007 0.00008 0.00008 0.00009 0.00007 0.00007 0.00013 0.00030 -0.00003 0.00021 -0.00018 -0.00007 0.00012 -0.00005 0.00015 -0.00013 -0.00002 -0.00006 0.00007 -0.00001 -0.00007 0.00019 -0.00013 0.00009 -0.00002 -0.00007 -0.00001 -0.00005 0.00006 0.00004 0.00003 0.00003 -0.00005 -0.00005 0.00000 0.00005 0.00001 -0.00005 0.00002 -0.00005 -0.00005 0.00006 0.00006 -0.00002 -0.00001 -0.00003 0.00001 -0.00012 0.00016 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00016 0.00013 -0.00015 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00004 0.00001 -0.00009 0.00003 0.00008 -0.00002 2.81610 2.66337 2.65963 1.86898 2.37349 2.68532 2.61937 1.93182 2.67872 2.68657 2.66186 2.07012 2.66438 2.06149 2.67547 2.66883 2.07021 2.07330 2.88234 2.08850 2.08850 2.08857 2.08524 2.08525 2.00902 1.93029 2.23151 2.04905 2.00262 2.04028 2.14254 2.10036 2.08818 2.12294 2.07207 2.07168 2.09242 2.11908 2.02985 2.14222 2.11112 2.12652 2.07640 2.08026 2.06850 2.10828 2.10641 1.86208 1.89354 1.89354 1.96252 1.96252 1.88747 2.16865 1.87801 2.23653 1.91452 1.93680 1.93680 1.89069 1.89069 1.89310 3.14143 -1.02348 1.02315 -0.00001 3.14154 3.14159 -0.00001 3.14159 -0.00001 -0.00001 3.14157 3.14158 -0.00005 0.00000 3.14156 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 -1.05310 1.05309 1.06775 -3.12694 -1.02075 -1.06775 1.02074 3.12694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000025 0.001174 0.000258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.379560e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 11 13 13 13 11 12 8 24 12 5 12 16 6 7 8 14 9 15 10 10 17 18 13 19 20 21 22 23 1.4902 1.4095 1.4075 0.989 1.256 1.421 1.3859 1.0223 1.4175 1.4217 1.4086 1.0954 1.4098 1.0909 1.4157 1.4123 1.0955 1.0971 1.5252 1.1051 1.1051 1.1052 1.1034 1.1034 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 8 5 5 12 4 4 6 5 5 8 5 5 9 2 2 6 7 7 10 8 8 9 1 1 1 13 13 19 1 1 3 11 11 11 21 21 22 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 24 12 16 16 6 7 7 8 14 14 9 15 15 6 10 10 10 17 17 9 18 18 13 19 20 19 20 20 3 4 4 21 22 23 22 23 23 115.1012 110.58 127.8583 117.3899 114.7518 116.9036 122.7516 120.3449 119.6351 121.6429 118.722 118.702 119.8829 121.415 116.3055 122.7289 120.9657 121.8358 118.9701 119.1941 118.5166 120.7985 120.6849 106.6868 108.4901 108.4901 112.4468 112.447 108.1437 124.2516 107.6014 128.147 109.693 110.9734 110.9737 108.3253 108.3253 108.468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 24 24 12 12 16 16 5 5 16 16 4 4 7 7 4 4 6 6 5 5 14 14 5 5 15 15 2 2 6 6 7 7 17 17 1 1 1 19 19 19 20 20 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 12 12 8 8 5 5 5 5 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 19 20 3 4 6 10 6 7 6 7 1 3 1 3 8 14 8 14 9 15 9 15 2 10 2 10 10 17 10 17 9 18 9 18 8 18 8 18 21 22 23 21 22 23 21 22 179.9913 -58.6395 58.6218 0.0062 179.9882 179.9994 -0.0006 179.9998 -0.0003 -0.0004 179.9995 180.0089 -0.0101 0.009 179.99 179.9996 -0.0003 -0.0003 179.9998 -179.9995 0.0003 0.0004 -179.9998 180.0 0.0 -0.0001 179.9999 -0.0002 179.9999 180.0 0.0001 -179.9998 -0.0001 0.0002 -180.0001 -0.0001 -179.9998 -180.0002 0.0001 180.0 -60.341 60.3408 61.1796 -179.1613 -58.4796 -61.1796 58.4795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:13,11,9,7,10,6,5,8,12,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s7;s8s9;s1;s1s3s4;s11;s6;s7;s4;s9;s10;s11;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.014500 0.000000 2.286931 6.645673 0.000000 2.252881 4.803491 2.345246 0.000000 3.612989 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2.557664 3.391467 3.962371 4.533624 4.784966 3.767251 2.037713 4.490532 2.347817 3.754910 0.000000 6.520231 4.638697 4.749656 4.652306 3.427122 3.910403 2.164236 3.423292 1.095505 2.168847 7.435367 5.127314 8.832703 5.005499 2.509195 5.503684 0.000000 7.567382 2.749103 6.413886 5.354589 3.935019 3.453275 3.458368 2.190525 2.186180 1.097080 8.783313 6.336511 9.986050 4.342368 4.363595 5.862610 2.506502 0.000000 2.118151 8.703750 2.704847 3.954676 5.144569 6.329092 5.474514 7.552635 6.859449 7.800006 1.105143 2.698496 2.198841 6.480323 4.872382 4.233492 7.352364 8.856043 0.000000 2.118151 8.703955 2.704680 3.954722 5.144647 6.329247 5.474525 7.552795 6.859492 7.800117 1.105143 2.698365 2.198843 6.480517 4.872305 4.233598 7.352368 8.856161 1.789787 0.000000 3.391022 10.354299 4.894826 5.645629 7.016564 8.010863 7.601451 9.356344 9.011226 9.820269 2.164214 4.581324 1.105175 7.893223 7.104305 5.554052 9.597505 10.908406 2.545975 2.545977 0.000000 2.675271 9.221444 4.684266 4.766791 6.166334 6.969286 6.981271 8.349662 8.357569 8.983623 2.179149 4.008683 1.103426 6.705637 6.693994 4.459706 9.078158 10.075836 3.113696 2.547587 1.790474 0.000000 2.675275 9.221252 4.684366 4.766756 6.166272 6.969147 6.981266 8.349520 8.357537 8.983529 2.179154 4.008775 1.103427 6.705451 6.694055 4.459608 9.078158 10.075735 2.547591 3.113701 1.790474 1.790664 0.000000 7.862696 0.988988 7.404602 5.639368 4.422076 3.232843 4.710057 1.984400 3.932356 2.534503 9.270722 6.920001 10.206908 3.548561 5.788608 5.736244 4.658149 2.383818 9.503297 9.503496 11.241614 10.144403 10.144218 0.000000 2.3072182 0.3140739 0.2774230 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5050 NPrTT= 25957 LenC2= 4524 LenP2D= 15315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.64D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.894284716515 -628.860231645035 0.034053071480 -629.095210419548 -0.234978774512 -629.102755433185 -0.007545013638 -629.196827222008 -0.094071788822 -629.202147692082 -0.005320470074 -629.202559775211 -0.000412083129 -629.202604050358 -0.000044275148 -629.202607227233 -0.000003176875 -629.202648135108 -0.000040907875 -629.202648085315 0.000000049793 -629.202648284720 -0.000000199405 -629.202648326210 -0.000000041490 -629.202648337861 -0.000000011651 -629.202648338961 -0.000000001100 -629.202648338988 -0.000000000027 -629.202648338992 -0.000000000005 -629.202648339 17 6.271014563642e+02 -2.980675987620e+03 9.695456008408e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15324319e-02 3.56142325e-01 5.45933051e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005338850 0.033159834 0.000040737 0.008011263 0.031201588 -0.000003239 -0.002073716 -0.046946955 0.000026935 -0.015300635 0.015815480 -0.000008340 -0.006614872 -0.013094389 0.000073481 -0.000786983 0.019024747 -0.000007485 0.004624558 -0.028893215 -0.000013783 -0.013732448 -0.013706534 -0.000009058 0.003001333 0.002277750 0.000004823 0.009710616 -0.014222066 -0.000014330 -0.024242707 -0.010156368 0.000032244 0.023143283 0.025008779 -0.000091542 0.004239168 0.009246157 -0.000041373 0.000417385 0.006053188 -0.000002749 -0.010828272 0.002350383 -0.000006067 -0.004668798 0.004067528 0.000004242 0.000786726 -0.005597380 0.000002202 0.008725645 -0.000803131 0.000007385 0.001120841 -0.007307350 -0.003342619 0.001146737 -0.007283957 0.003307554 -0.005151156 -0.003801289 -0.000009818 -0.001126291 0.002900886 0.005968155 -0.001145529 0.002877579 -0.005926035 0.015405003 -0.002171267 0.000008680 0.046946955 0.011634341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -629.215038633693 -629.215097048877 -0.000058415183 -629.215096855653 0.000000193223 -629.215059714291 0.000037141362 -629.215059343907 0.000000370385 -629.215059918704 -0.000000574797 -629.215059913796 0.000000004908 -629.215059937067 -0.000000023271 -629.215059937321 -0.000000000254 -629.215059937377 -0.000000000055 -629.215059937395 -0.000000000018 -629.215059937 11 6.262500289498e+02 -2.957181985787e+03 9.584082280637e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.801034 -18.794934 -18.752152 -14.047756 -10.050533 -9.972255 -9.961486 -9.956773 -9.911048 -9.907485 -9.907468 -9.896633 -9.896585 -1.010112 -0.972441 -0.929193 -0.874458 -0.773950 -0.708139 -0.682572 -0.672871 -0.603852 -0.567057 -0.561142 -0.531940 -0.505939 -0.487238 -0.448930 -0.437370 -0.433965 -0.411860 -0.395093 -0.394717 -0.382538 -0.360568 -0.359904 -0.350771 -0.339601 -0.334576 -0.328296 -0.307961 -0.306480 -0.301042 -0.265548 -0.251841 -0.230511 -0.207408 -0.193048 -0.045726 -0.030711 0.007695 0.029975 0.050459 0.064492 0.088240 0.093836 0.106650 0.107015 0.135431 0.141535 0.154119 0.157529 0.162600 0.164600 0.177174 0.188987 0.192107 0.197088 0.219070 0.225617 0.244336 0.260517 0.263752 0.269466 0.276782 0.280031 0.285244 0.303233 0.306292 0.318236 0.320883 0.326250 0.333118 0.363246 0.363602 0.366865 0.378848 0.399183 0.405429 0.407615 0.419549 0.429665 0.434216 0.443682 0.472540 0.481689 0.502760 0.521948 0.543506 0.564614 0.572414 0.612745 0.632404 0.639588 0.661136 0.689425 0.700725 0.705613 0.733940 0.766946 0.788815 0.817368 0.823915 0.843290 0.851207 0.867665 0.896368 0.916675 0.936037 0.962382 0.966398 1.002741 1.034350 1.043475 1.063580 1.066106 1.079345 1.080515 1.120587 1.168539 1.214616 1.272491 1.301110 1.336135 1.411291 1.462663 1.674471 1.715833 1.720496 22.266784 22.381960 22.491980 22.530211 22.559822 22.616396 22.637101 22.683683 22.768794 31.492216 41.511873 41.516071 41.536055 29.116281 29.117001 29.117427 22.044483 15.959076 15.957435 15.957507 15.959972 15.955982 15.953342 15.955353 15.954555 15.956570 2.408759 2.580729 2.773559 2.040997 1.605055 1.579650 1.637754 1.765637 1.661726 1.565863 1.546888 1.774619 1.503535 1.772375 1.215555 1.164781 1.669510 1.647997 2.005359 1.230087 1.400986 1.690460 1.300840 1.241551 1.740028 1.459994 1.278051 1.991712 1.535598 1.921651 1.496657 2.243248 2.468014 1.592479 1.608326 1.730768 1.642260 2.204450 1.507473 2.119969 1.505409 1.364312 1.489591 1.820659 1.155960 1.411620 1.927755 1.764230 1.345403 1.094847 1.135888 1.835109 1.202458 1.442368 2.020561 1.741070 1.047447 1.029275 1.651398 1.578450 1.403835 1.266611 1.538737 1.767087 1.352170 2.005715 1.271881 1.709686 1.765558 1.365248 1.901976 1.397790 1.867478 2.036923 1.504056 1.973716 1.953522 2.268667 2.382826 1.459256 2.486212 1.471545 2.643264 2.264047 2.271853 2.708516 2.030960 2.196313 3.125339 2.372748 2.020941 2.604101 2.669802 2.726779 2.562603 2.617861 2.421803 2.588527 2.722506 2.735719 2.853260 2.848272 3.047283 2.916510 2.827537 3.016802 2.781196 2.957301 2.787171 2.842185 2.897375 2.468057 2.845815 2.641544 2.560924 2.681500 2.539011 2.939620 2.842243 2.768289 2.915300 3.310593 3.473838 5.005822 5.067233 5.298196 57.408506 57.395758 57.404870 57.405211 57.407225 57.382038 57.394080 57.397584 57.382206 80.072536 105.848140 105.845878 105.843819 6.262500289498D+02 PT755.800S 2017-04-27T22:26:18.000+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 O O O N C C C C C C C C C H H H H H H H H H H H -0.274030 -0.419712 -0.248731 -0.465191 0.533602 -0.601834 -0.394424 0.382087 -0.195550 -0.468492 -0.221402 0.242786 -0.683128 0.250058 0.306202 0.324753 0.230936 0.219086 0.225925 0.225901 0.216903 0.228756 0.228716 0.356783 0.00000 -9.97225 -9.96149 -9.95677 -9.91105 -9.90749 -9.90747 -9.89663 -9.89659 -1.01011 -0.97244 -0.92919 -0.87446 -0.77395 -0.70814 -0.68257 -0.67287 -0.60385 -0.56706 -0.56114 -0.53194 -0.50594 -0.48724 -0.44893 -0.43737 -0.43396 -0.41186 -0.39509 -0.39472 -0.38254 -0.36057 -0.35990 -0.35077 -0.33960 -0.33458 -0.32830 -0.30796 -0.30648 -0.30104 -0.26555 -0.25184 -0.23051 -0.20741 -0.19305 -0.04573 -0.03071 0.00769 0.02998 0.05046 0.06449 0.08824 0.09384 0.10665 0.10702 0.13543 0.14154 0.15412 0.15753 0.16260 0.16460 0.17717 0.18899 0.19211 0.19709 0.21907 0.22562 0.24434 0.26052 0.26375 0.26947 0.27678 0.28003 0.28524 0.30323 0.30629 0.31824 0.32088 0.32625 0.33312 0.36325 0.36360 0.36687 0.37885 0.39918 0.40543 0.40761 0.41955 0.42966 0.43422 0.44368 0.47254 0.48169 0.50276 0.52195 0.54351 0.56461 0.57241 0.61275 0.63240 0.63959 0.66114 0.68942 0.70072 0.70561 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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 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13238 0.85933 0.94835 0.89529 0.96775 1.16282 1.28880 0.17550 0.39811 0.48502 1.13231 0.85944 0.94836 0.90004 0.99065 1.14454 1.31878 0.20715 0.40729 0.53449 1.13252 0.85919 0.97363 0.85501 1.29256 1.02536 1.06689 0.43575 0.22309 0.40718 1.15907 0.83119 0.82034 0.73832 0.96204 0.99053 1.18588 0.11509 0.18529 0.47669 1.17441 0.81412 0.76800 0.29501 0.81346 0.94922 0.80206 -0.10271 -0.23978 0.20238 1.17425 0.81413 0.74057 0.56154 0.89865 0.92651 0.83208 0.17629 0.18460 0.27048 1.17431 0.81414 0.74699 0.55675 0.93794 0.90900 0.79153 0.08803 0.12931 0.24713 1.17448 0.81404 0.77788 0.30327 0.86732 0.85194 0.80391 -0.07914 -0.05926 0.19698 1.17442 0.81412 0.75692 0.52267 0.91561 0.93817 0.74629 -0.05410 0.10873 0.24360 1.17431 0.81420 0.74273 0.53688 0.92680 0.89166 0.82185 0.18171 0.05345 0.28445 1.17444 0.81423 0.75067 0.59841 0.69760 0.89547 0.97994 0.01612 0.08898 0.19833 1.17450 0.81433 0.80025 0.14170 0.83015 0.85324 0.78777 0.09406 0.08246 0.15925 1.17422 0.81436 0.72614 0.68186 0.89326 0.89164 0.93531 0.16472 0.16086 0.23104 0.51063 0.24041 0.50649 0.19233 0.48991 0.17787 0.51554 0.25917 0.51290 0.26564 0.51336 0.25789 0.51336 0.25789 0.50726 0.27994 0.50880 0.26173 0.50880 0.26173 0.48465 0.15999 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.313350 -0.443058 -0.271179 -0.464453 0.523825 -0.579119 -0.395145 0.348584 -0.166439 -0.428039 -0.214199 0.262281 -0.673411 0.248956 0.301182 0.332219 0.225284 0.221461 0.228754 0.228757 0.212802 0.229465 0.229464 0.355357 0.00000 7.14640310e-02 4.12161007e-01 -2.61842064e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1816 1.0476 -0.0001 1.0632 -49.3515 -78.8867 -79.6411 -7.0239 0.0005 0.0002 19.9416 -9.5936 -10.3480 -7.0239 0.0005 0.0002 54.0355 -2.1564 -0.0272 9.9694 -7.7415 -0.0135 -4.9036 1.9119 -0.0085 0.0001 -3147.2511 -614.3194 -93.1653 60.2498 -0.0142 -37.2344 -0.0048 -0.0415 -0.0039 -850.4578 -739.4417 -125.5151 -0.0046 -0.0151 16.6166 0 -629.2150599 6.262E-9 4.532E-5 14.8260853,-7.132614,-7.6934713,-5.2221257,0.00035,0.0001379 C01 [X(C9H11N1O3)] 0.071464 0.412161 -0.0000262 @ 0.000074859 -0.000008503 0.000010628 -0.000105966 -0.000061965 0.000000096 0.000006072 0.000007187 0.000015953 0.000179058 0.000096776 0.000010338 -0.000081791 -0.000060187 0.000002315 0.000023273 -0.000005029 0.000000084 -0.000052595 0.000016454 0.000000407 0.000111516 0.000123517 -0.000000340 0.000043734 0.000002790 -0.000000270 -0.000022120 -0.000054846 -0.000000235 -0.000029122 0.000001745 0.000002648 -0.000151468 -0.000051301 -0.000041681 -0.000005487 -0.000002212 0.000000035 -0.000013686 0.000027102 0.000000226 -0.000012514 -0.000012077 -0.000000064 -0.000033725 0.000001611 0.000000229 0.000006029 -0.000002074 0.000000044 0.000041291 0.000000346 0.000000134 -0.000002243 -0.000016721 -0.000022646 -0.000003621 -0.000016933 0.000022059 -0.000029190 -0.000018993 -0.000000151 0.000007979 0.000010683 0.000019690 0.000008014 0.000010492 -0.000019425 0.000041702 0.000012138 -0.000000072 170.10119999999995 AuxInfo=1/0/N:13,11,9,7,10,6,5,8,12,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s7;s8s9;s1;s1s3s4;s11;s6;s7;s4;s9;s10;s11;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000023548 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,11,9,7,10,6,5,8,12,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s7;s8s9;s1;s1s3s4;s11;s6;s7;s4;s9;s10;s11;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24566.inp" -scrdir="/scratch/" chk=000023548-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 000023548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 (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| 0.000175 0.000046 0.001745 0.000593 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.478627e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 743.3086593029 152 356 152 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,11,9,7,10,6,5,8,12,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s7;s8s9;s1;s1s3s4;s11;s6;s7;s4;s9;s10;s11;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.994315 0.000000 2.357298 6.731623 0.000000 2.255837 4.809394 2.376737 0.000000 3.644662 3.699933 3.036833 1.421041 0.000000 4.629853 2.392142 4.427559 2.418970 1.417458 0.000000 4.402647 4.238178 2.956265 2.495287 1.421682 2.463029 0.000000 5.965601 1.407520 5.423078 3.716001 2.442896 1.408561 2.832195 0.000000 5.790089 3.742795 4.318308 3.759807 2.435981 2.814898 1.409837 2.430604 0.000000 6.472410 2.477933 5.398015 4.257603 2.837945 2.457727 2.466297 1.415734 1.412258 0.000000 1.490183 8.429625 2.766101 3.631354 4.939120 6.046005 5.442575 7.336973 6.852309 7.702841 0.000000 1.409452 6.135727 1.256012 1.385944 2.521425 3.747944 3.042428 4.954258 4.447054 5.255627 2.447285 0.000000 2.419144 9.304530 4.258261 4.663320 6.062843 6.984552 6.767071 8.350351 8.169699 8.891404 1.525236 3.724785 0.000000 4.614020 2.576385 4.950304 2.656314 2.199613 1.095417 3.465472 2.160313 3.910019 3.438400 6.095300 4.040342 6.817989 0.000000 4.164110 5.328705 2.240487 2.745307 2.180950 3.448810 1.090867 3.923030 2.186524 3.457883 4.948328 2.755616 6.382273 4.367452 0.000000 2.278302 4.817631 3.221554 1.022268 2.097852 2.557664 3.391467 3.962371 4.533624 4.784966 3.767251 2.037713 4.490532 2.347816 3.754909 0.000000 6.520231 4.638697 4.749656 4.652306 3.427122 3.910402 2.164236 3.423292 1.095504 2.168846 7.435366 5.127314 8.832703 5.005499 2.509194 5.503684 0.000000 7.567383 2.749103 6.413887 5.354590 3.935020 3.453275 3.458368 2.190525 2.186180 1.097079 8.783313 6.336511 9.986050 4.342369 4.363594 5.862610 2.506503 0.000000 2.118151 8.703750 2.704847 3.954676 5.144569 6.329092 5.474514 7.552635 6.859450 7.800006 1.105143 2.698497 2.198841 6.480323 4.872383 4.233492 7.352364 8.856044 0.000000 2.118150 8.703955 2.704680 3.954722 5.144647 6.329246 5.474525 7.552794 6.859492 7.800117 1.105142 2.698365 2.198842 6.480516 4.872305 4.233597 7.352368 8.856161 1.789787 0.000000 3.391022 10.354299 4.894826 5.645629 7.016564 8.010863 7.601451 9.356344 9.011227 9.820269 2.164214 4.581325 1.105175 7.893223 7.104305 5.554052 9.597505 10.908407 2.545975 2.545977 0.000000 2.675271 9.221444 4.684266 4.766791 6.166334 6.969286 6.981271 8.349662 8.357569 8.983623 2.179149 4.008683 1.103425 6.705636 6.693994 4.459706 9.078158 10.075836 3.113695 2.547587 1.790474 0.000000 2.675275 9.221252 4.684367 4.766756 6.166273 6.969148 6.981267 8.349520 8.357537 8.983530 2.179155 4.008776 1.103428 6.705451 6.694055 4.459609 9.078158 10.075736 2.547592 3.113701 1.790474 1.790664 0.000000 7.862696 0.988988 7.404602 5.639369 4.422077 3.232843 4.710058 1.984400 3.932356 2.534503 9.270722 6.920001 10.206908 3.548562 5.788607 5.736244 4.658149 2.383818 9.503298 9.503496 11.241615 10.144403 10.144219 0.000000 C9H11NO3 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 0 170.10119999999995 AuxInfo=1/0/N:13,11,9,7,10,6,5,8,12,4,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:24OOO1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s6;s7;s8s9;s1;s1s3s4;s11;s6;s7;s4;s9;s10;s11;s11;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.3072182 0.3140739 0.2774230 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= 5050 NPrTT= 25957 LenC2= 4524 LenP2D= 15315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.64D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -628.920128449973 -628.842474281483 0.077654168490 -629.095952357831 -0.253478076348 -629.105433839625 -0.009481481794 -629.203399920159 -0.097966080534 -629.214331082180 -0.010931162021 -629.215017805419 -0.000686723239 -629.215086465369 -0.000068659950 -629.215093237172 -0.000006771803 -629.215061276532 0.000031960640 -629.215061261973 0.000000014559 -629.215061418817 -0.000000156843 -629.215061458005 -0.000000039188 -629.215061470309 -0.000000012305 -629.215061471632 -0.000000001323 -629.215061471670 -0.000000000038 -629.215061471686 -0.000000000016 -629.215061472 17 6.262500213732e+02 -2.957181944806e+03 9.584082026584e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408931. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.66D-15 1.33D-09 XBig12= 3.32D+02 1.19D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.66D-15 1.33D-09 XBig12= 8.80D+01 2.20D+00. 72 vectors produced by pass 2 Test12= 6.66D-15 1.33D-09 XBig12= 5.41D-01 1.14D-01. 72 vectors produced by pass 3 Test12= 6.66D-15 1.33D-09 XBig12= 3.16D-04 3.05D-03. 49 vectors produced by pass 4 Test12= 6.66D-15 1.33D-09 XBig12= 3.81D-08 2.36D-05. 8 vectors produced by pass 5 Test12= 6.66D-15 1.33D-09 XBig12= 4.54D-12 2.77D-07. 2 vectors produced by pass 6 Test12= 6.66D-15 1.33D-09 XBig12= 6.14D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 347 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.539 -1.240 115.800 -0.001 0.002 56.778 298.707 -13.285 249.307 0.001 0.009 83.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT789.600S 2017-04-27T22:29:47.000+02:00 -18.80103 -18.79493 -18.75215 -14.04775 -10.05053 -9.97225 -9.96149 -9.95677 -9.91105 -9.90749 -9.90747 -9.89663 -9.89659 -1.01011 -0.97244 -0.92919 -0.87446 -0.77395 -0.70814 -0.68257 -0.67287 -0.60385 -0.56706 -0.56114 -0.53194 -0.50594 -0.48724 -0.44893 -0.43737 -0.43396 -0.41186 -0.39509 -0.39472 -0.38254 -0.36057 -0.35990 -0.35077 -0.33960 -0.33458 -0.32830 -0.30796 -0.30648 -0.30104 -0.26555 -0.25184 -0.23051 -0.20741 -0.19305 -0.04573 -0.03071 0.00769 0.02998 0.05046 0.06449 0.08824 0.09384 0.10665 0.10702 0.13543 0.14154 0.15412 0.15753 0.16260 0.16460 0.17717 0.18899 0.19211 0.19709 0.21907 0.22562 0.24434 0.26052 0.26375 0.26947 0.27678 0.28003 0.28524 0.30323 0.30629 0.31823 0.32088 0.32625 0.33312 0.36325 0.36360 0.36687 0.37885 0.39918 0.40543 0.40762 0.41955 0.42966 0.43422 0.44368 0.47254 0.48169 0.50276 0.52195 0.54351 0.56461 0.57241 0.61274 0.63241 0.63959 0.66114 0.68942 0.70072 0.70561 0.73394 0.76694 0.78882 0.81737 0.82392 0.84329 0.85121 0.86767 0.89637 0.91667 0.93604 0.96238 0.96640 1.00274 1.03435 1.04348 1.06358 1.06611 1.07935 1.08052 1.12059 1.16854 1.21462 1.27249 1.30111 1.33613 1.41129 1.46266 1.67447 1.71583 1.72050 22.26678 22.38196 22.49198 22.53021 22.55982 22.61639 22.63710 22.68368 22.76879 31.49222 41.51187 41.51607 41.53605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C H H H H H H H H H H H -0.313352 -0.443057 -0.271180 -0.464441 0.523813 -0.579118 -0.395151 0.348582 -0.166438 -0.428035 -0.214203 0.262286 -0.673409 0.248957 0.301186 0.332216 0.225283 0.221460 0.228755 0.228758 0.212802 0.229465 0.229464 0.355357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.313352 -0.087701 -0.271180 -0.132225 0.523813 -0.330161 -0.093965 0.348582 0.058845 -0.206575 0.243310 0.262286 -0.001677 0.00000 6.87381697e-02 -4.12626464e-01 2.43918402e-05 1.88539151e+02 -1.23957239e+00 1.15799644e+02 -9.87584152e-04 2.46396216e-03 5.67783104e+01 -35.7460 0.0008 0.0011 0.0013 3.4733 8.2667 23.2947 54.0400 69.2807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.9959 54.0397 69.2775 87.1305 127.2576 202.6078 227.4131 245.1912 255.1971 261.4508 319.1671 354.0753 380.2942 428.6992 454.0584 515.4091 594.2588 605.1071 649.3927 687.5833 699.4592 702.6516 752.4573 774.6061 798.1501 863.4714 864.2473 880.7691 907.1994 976.6648 980.3732 1000.8445 1047.0122 1092.5463 1111.4736 1139.6032 1140.7093 1157.6271 1177.6078 1209.4154 1248.4617 1281.7762 1318.9473 1355.1559 1392.8958 1398.4461 1449.3859 1462.9391 1476.3353 1486.3469 1489.7853 1531.8617 1602.5627 1635.9491 1665.9498 2995.6529 3008.2073 3066.0902 3092.8758 3106.6601 3123.0433 3146.4175 3151.8396 3197.9442 3544.5375 3588.0743 2.2324 3.9812 6.2383 4.2486 3.3920 4.6896 4.6886 1.5037 2.4414 6.3978 6.8377 1.1064 3.7983 3.9279 2.9551 7.2012 2.9412 6.6430 1.5681 2.0380 7.1885 5.1530 5.6150 1.4049 1.0940 1.6837 3.7844 1.4066 4.8712 1.2983 5.7728 2.9765 3.5480 1.6047 2.2243 1.4671 1.4004 2.8317 1.1312 1.5033 1.1298 2.2570 1.6782 1.3482 4.3373 1.3917 2.4309 1.0408 1.0560 2.7053 1.1012 2.4102 5.4541 6.2544 8.6345 1.0356 1.0579 1.1068 1.0985 1.1026 1.0884 1.0925 1.0948 1.0950 1.0761 1.0660 0.0010 0.0068 0.0176 0.0190 0.0324 0.1134 0.1429 0.0533 0.0937 0.2577 0.4104 0.0817 0.3237 0.4253 0.3590 1.1271 0.6120 1.4331 0.3896 0.5677 2.0721 1.4989 1.8731 0.4967 0.4106 0.7396 1.6654 0.6429 2.3621 0.7297 3.2690 1.7566 2.2916 1.1286 1.6190 1.1226 1.0736 2.2358 0.9243 1.2955 1.0375 2.1848 1.7201 1.4587 4.9580 1.6036 3.0087 1.3124 1.3560 3.5214 1.4400 3.3322 8.2529 9.8622 14.1192 5.4757 5.6405 6.1306 6.1914 6.2700 6.2545 6.3722 6.4078 6.5978 7.9658 8.0861 0.0000 0.2221 7.0548 1.4121 2.0253 10.5920 1.5727 1.0470 8.4030 1.9864 8.1286 145.9081 8.9060 6.9642 5.9148 1.5990 4.4245 3.6870 44.9218 36.3426 8.6892 48.9584 8.0586 52.3760 3.8459 50.4095 10.2805 16.3698 127.7189 4.2546 5.1032 22.5375 230.9506 23.2271 19.0690 4.8748 169.7715 453.6296 43.9343 22.0164 0.0234 88.7592 40.8679 19.9473 130.3317 10.9082 90.5443 12.0557 9.5334 118.3795 18.7247 340.6982 99.8605 245.6239 200.0155 22.7482 25.1567 9.3207 31.6905 46.9293 12.0143 10.8566 12.1187 6.0760 30.5035 39.7589 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 0.15 0.00 0.00 0.05 0.00 0.00 -0.23 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 0.00 -0.09 -0.07 -0.25 0.32 0.07 0.25 0.32 0.00 0.00 -0.18 0.07 0.26 -0.41 -0.07 -0.26 -0.41 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.17 0.00 0.00 -0.12 0.00 0.00 0.26 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 0.13 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.17 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 0.09 0.00 0.00 0.18 0.00 0.00 0.37 0.00 0.00 -0.03 0.00 0.00 -0.21 -0.12 0.16 -0.30 0.12 -0.16 -0.30 0.00 0.00 -0.35 0.13 -0.17 0.01 -0.13 0.17 0.01 0.00 0.00 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