Gaussian 09 GINC-KIMIK2120 CBGUSER 000152027 EM64L-G09RevD.01 2-Sep-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 232.15399999999988 0 1 AuxInfo=1/0/N:15,17,12,16,13,18,11,8,14,9,7,10,5,3,4,6,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s3s4;s7;s3;s4s5s9;s8;s8;s9;s6s11;s12;s14s15;s13;s5s17;s3;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31606.inp" -scrdir="/scratch/" chk=000152027.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 5 5 6 7 8 8 9 9 11 11 12 12 13 13 14 15 15 16 17 17 18 6 6 7 9 19 7 10 10 18 14 8 11 12 10 13 14 20 15 21 17 22 16 16 23 24 18 25 26 1.2549 1.2548 1.3691 1.3683 1.0116 1.3153 1.3721 1.3563 1.3541 1.4198 1.4432 1.3945 1.3946 1.3902 1.3906 1.3948 1.0883 1.3949 1.087 1.3923 1.0829 1.3947 1.3948 1.0862 1.0871 1.3909 1.0852 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 7 10 1 1 2 3 3 4 7 7 11 3 3 10 4 4 5 8 8 14 8 8 15 9 9 17 6 6 11 12 12 16 14 14 15 13 13 18 5 5 17 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 19 19 10 18 2 14 14 4 8 8 11 12 12 10 13 13 5 9 9 14 20 20 15 21 21 17 22 22 11 16 16 16 23 23 15 24 24 18 25 25 17 26 26 107.5673 126.8743 125.5517 104.7145 114.1371 122.0186 118.9827 118.9987 112.1148 121.8848 126.0004 120.0429 119.9118 120.0453 104.4248 133.598 121.9772 125.6721 111.1786 123.1492 119.9828 119.1702 120.8466 119.967 121.9353 118.0921 115.5361 122.391 122.0729 119.9742 120.0304 119.9954 120.0055 119.9919 120.0022 120.0039 122.0272 117.9689 119.2232 120.3529 120.4239 125.9771 114.3189 119.704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 9 9 19 19 7 7 19 19 10 10 7 7 18 18 10 10 1 1 2 2 3 3 4 4 7 7 12 12 7 7 11 11 3 3 13 13 3 3 10 10 8 8 20 20 8 8 21 21 9 9 22 22 6 6 11 11 12 12 23 23 13 13 25 25 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 7 7 7 7 9 9 9 9 7 7 10 10 10 10 18 18 14 14 14 14 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 4 8 4 8 10 13 10 13 3 8 5 9 4 9 17 26 11 16 11 16 11 12 11 12 14 20 14 20 15 21 15 21 4 5 4 5 17 22 17 22 6 16 6 16 16 23 16 23 18 25 18 25 15 24 15 24 14 24 14 24 5 26 5 26 0.0103 -179.9903 179.104 -0.8965 0.0101 -179.9981 -179.0989 0.8929 -0.026 179.9745 -179.9837 0.0327 -179.9947 -0.0129 0.0216 -179.9934 -179.9533 0.01 0.02 179.9834 150.0717 -30.0009 -29.9289 149.9985 179.9273 -0.2913 0.0 179.7814 -179.9267 -0.8024 0.0007 179.125 -0.0267 179.9892 179.9803 -0.0038 -179.9778 0.0083 0.0129 179.9989 179.963 -0.0003 0.1853 -179.778 -0.0011 179.7983 -179.1587 0.6407 -0.0051 179.9931 -179.9912 0.007 -179.9634 0.083 -0.0001 -179.9536 0.0008 179.9562 -179.7987 0.1568 -0.013 -179.9973 179.9888 0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40872 LenC2= 6709 LenP2D= 22585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.36D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00674 0.01446 0.01942 0.01965 0.01992 0.02079 0.02156 0.02158 0.02159 0.02159 0.02161 0.02165 0.02180 0.02189 0.02199 0.02204 0.02206 0.02231 0.02266 0.02458 0.03577 0.09657 0.14270 0.15950 0.16000 0.16001 0.16007 0.16043 0.16055 0.16129 0.20590 0.22066 0.22158 0.23413 0.23696 0.24156 0.24890 0.24988 0.25000 0.25019 0.25301 0.25376 0.30606 0.34973 0.35150 0.35206 0.35209 0.35290 0.35472 0.35745 0.36351 0.39794 0.40118 0.42304 0.42759 0.44864 0.45071 0.45777 0.46333 0.46507 0.46555 0.46827 0.47286 0.47532 0.50056 0.51339 0.53299 0.54814 0.63306 0.81277 0.83723 RFO step: Lambda=-1.77187586D-07. 1 2 3 0.00177336 0.00000177 0.00000000 0.00000229 0.00000200 0.00000200 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.44082 2.43415 2.66601 2.63732 1.92400 2.55017 2.65444 2.57390 2.57205 2.81638 2.77604 2.68227 2.68750 2.73014 2.66000 2.65460 2.06639 2.66745 2.07195 2.66808 2.06873 2.67023 2.66269 2.06811 2.06480 2.69777 2.06776 2.07038 1.87429 2.20677 2.20213 1.84044 2.00915 2.16836 2.05328 2.06154 1.95556 2.15919 2.16844 2.06163 2.14193 2.07962 1.83269 2.34298 2.10751 2.20391 1.92181 2.15747 2.07383 2.09165 2.11770 2.10763 2.10865 2.06691 2.01371 2.14689 2.12258 2.07335 2.06750 2.14233 2.10302 2.09097 2.08920 2.05994 2.08865 2.13459 2.10286 2.10238 2.07794 2.17567 2.01787 2.08965 -0.00039 3.14097 -3.14141 -0.00005 0.00054 -3.13957 3.14156 0.00145 0.00005 -3.14130 3.14080 0.00030 -3.14000 0.00036 0.00004 -3.14141 -3.14116 0.00061 0.00041 -3.14101 -3.13197 0.00971 0.00936 -3.13214 3.14140 0.00012 -0.00028 -3.14155 -3.14133 0.00162 0.00035 -3.13989 -0.00053 -3.14107 3.13982 -0.00071 3.14052 -0.00138 0.00059 -3.14130 -3.14140 0.00001 -0.00013 3.14128 -0.00015 -3.14139 3.14012 -0.00112 -0.00022 3.14145 -3.14152 0.00015 -3.14159 -0.00007 0.00019 -3.14148 -0.00012 3.14155 3.14113 -0.00039 -0.00010 3.14134 3.14141 -0.00033 -0.00014 -0.00018 0.00000 -0.00012 0.00000 -0.00006 0.00001 -0.00008 0.00001 0.00011 -0.00004 0.00004 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 0.00010 0.00005 -0.00008 -0.00001 -0.00007 0.00015 -0.00016 -0.00004 0.00011 -0.00001 -0.00003 0.00006 0.00002 -0.00002 0.00000 -0.00003 -0.00008 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00019 0.00015 -0.00005 0.00005 -0.00007 0.00005 0.00001 0.00005 -0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00002 0.00007 -0.00009 -0.00004 -0.00001 0.00005 -0.00016 0.00023 -0.00007 0.00007 -0.00022 0.00015 0.00004 0.00001 -0.00005 -0.00008 -0.00011 0.00019 -0.00003 0.00001 0.00002 -0.00009 -0.00021 0.00030 0.00000 0.00007 -0.00008 -0.00006 0.00009 -0.00003 -0.00017 0.00004 0.00027 0.00048 0.00018 -0.00043 -0.00025 -0.00086 0.00009 -0.00012 0.00009 0.00003 -0.00020 -0.00013 -0.00007 -0.00001 0.00001 -0.00003 0.00011 0.00007 -0.00249 -0.00253 -0.00225 -0.00230 0.00017 0.00020 0.00022 0.00024 -0.00018 -0.00063 -0.00023 -0.00067 -0.00013 -0.00019 0.00038 0.00032 0.00041 0.00046 -0.00027 -0.00023 -0.00009 -0.00005 -0.00012 -0.00008 0.00007 -0.00006 0.00050 0.00037 0.00009 0.00003 0.00004 -0.00001 -0.00006 -0.00002 -0.00010 -0.00005 0.00009 0.00004 0.00023 0.00018 0.00009 0.00003 0.00014 0.00008 -0.00019 -0.00022 -0.00001 -0.00017 0.00001 -0.00007 -0.00001 -0.00008 0.00003 0.00011 -0.00008 0.00007 -0.00010 -0.00004 0.00002 -0.00003 0.00000 0.00003 0.00004 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00006 -0.00002 -0.00001 -0.00006 0.00006 0.00000 0.00002 0.00004 0.00015 -0.00009 -0.00006 0.00002 -0.00002 0.00000 0.00006 0.00001 -0.00007 0.00012 -0.00004 -0.00008 0.00006 -0.00010 0.00005 0.00007 -0.00016 0.00009 0.00005 0.00014 -0.00019 0.00005 -0.00004 -0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00006 0.00008 0.00001 0.00006 -0.00007 0.00000 -0.00010 0.00010 -0.00006 -0.00005 0.00010 0.00067 0.00039 0.00159 0.00131 -0.00086 -0.00090 -0.00178 -0.00182 -0.00016 0.00013 0.00051 -0.00040 -0.00086 0.00017 -0.00004 -0.00036 0.00036 0.00038 0.00033 0.00034 0.00010 0.00017 -0.00022 -0.00014 0.00006 -0.00006 -0.00002 -0.00013 -0.00009 -0.00002 -0.00001 0.00006 0.00080 -0.00009 0.00083 -0.00005 -0.00014 0.00020 -0.00018 0.00016 0.00009 0.00007 0.00021 0.00019 -0.00001 0.00015 -0.00008 0.00008 0.00030 0.00022 -0.00004 -0.00011 -0.00011 -0.00013 -0.00009 -0.00012 0.00006 0.00008 -0.00009 -0.00007 -0.00020 0.00013 -0.00013 0.00021 -0.00010 -0.00013 0.00004 -0.00026 0.00000 -0.00014 0.00015 -0.00024 0.00000 0.00023 -0.00009 0.00004 -0.00004 -0.00002 0.00001 -0.00003 -0.00003 -0.00005 0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00007 -0.00003 -0.00002 -0.00005 -0.00012 0.00017 -0.00003 0.00010 0.00008 -0.00004 -0.00005 0.00006 -0.00004 -0.00002 0.00007 -0.00002 -0.00005 0.00013 0.00004 -0.00017 0.00002 -0.00012 0.00010 -0.00009 0.00008 0.00001 0.00013 -0.00008 -0.00005 0.00009 -0.00003 -0.00006 -0.00007 -0.00009 0.00016 -0.00005 -0.00005 0.00010 -0.00009 -0.00015 0.00023 0.00000 -0.00002 0.00002 -0.00012 0.00004 0.00007 0.00049 0.00042 0.00185 0.00178 -0.00068 -0.00133 -0.00203 -0.00268 -0.00007 0.00000 0.00060 -0.00037 -0.00106 0.00003 -0.00011 -0.00037 0.00037 0.00035 0.00043 0.00042 -0.00239 -0.00236 -0.00247 -0.00244 0.00023 0.00014 0.00020 0.00011 -0.00028 -0.00065 -0.00024 -0.00061 0.00066 -0.00028 0.00121 0.00026 0.00027 0.00066 -0.00046 -0.00007 0.00000 0.00002 0.00009 0.00011 0.00007 0.00008 0.00043 0.00044 0.00039 0.00025 0.00001 -0.00012 -0.00018 -0.00015 -0.00019 -0.00017 0.00015 0.00012 0.00013 0.00011 -0.00011 0.00016 0.00002 0.00029 2.44072 2.43402 2.66605 2.63706 1.92400 2.55003 2.65459 2.57366 2.57205 2.81660 2.77595 2.68231 2.68745 2.73013 2.66001 2.65457 2.06636 2.66740 2.07197 2.66808 2.06872 2.67019 2.66272 2.06809 2.06479 2.69770 2.06773 2.07036 1.87423 2.20665 2.20230 1.84041 2.00924 2.16844 2.05325 2.06150 1.95562 2.15915 2.16842 2.06171 2.14191 2.07957 1.83282 2.34302 2.10734 2.20393 1.92169 2.15757 2.07374 2.09173 2.11772 2.10775 2.10857 2.06686 2.01380 2.14686 2.12252 2.07328 2.06742 2.14248 2.10297 2.09092 2.08930 2.05986 2.08850 2.13482 2.10286 2.10236 2.07797 2.17556 2.01791 2.08972 0.00010 3.14139 -3.13956 0.00173 -0.00014 -3.14089 3.13953 -0.00123 -0.00001 -3.14130 3.14140 -0.00007 -3.14106 0.00039 -0.00007 3.14141 -3.14079 0.00096 0.00084 -3.14059 -3.13436 0.00735 0.00689 -3.13458 -3.14156 0.00027 -0.00008 -3.14144 3.14158 0.00097 0.00011 -3.14050 0.00013 -3.14134 3.14103 -0.00045 3.14079 -0.00072 0.00014 -3.14137 -3.14140 0.00003 -0.00004 3.14139 -0.00008 -3.14131 3.14055 -0.00068 0.00017 -3.14148 -3.14151 0.00003 3.14142 -0.00022 -0.00001 3.14154 0.00003 -3.14151 3.14126 -0.00028 -0.00021 3.14150 3.14143 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000028 0.009371 0.001773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.069704e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 5 5 6 7 8 8 9 9 11 11 12 12 13 13 14 15 15 16 17 17 18 6 6 7 9 19 7 10 10 18 14 8 11 12 10 13 14 20 15 21 17 22 16 16 23 24 18 25 26 1.2916 1.2881 1.4108 1.3956 1.0181 1.3495 1.4047 1.362 1.3611 1.4904 1.469 1.4194 1.4222 1.4447 1.4076 1.4048 1.0935 1.4116 1.0964 1.4119 1.0947 1.413 1.409 1.0944 1.0926 1.4276 1.0942 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 7 10 1 1 2 3 3 4 7 7 11 3 3 10 4 4 5 8 8 14 8 8 15 9 9 17 6 6 11 12 12 16 14 14 15 13 13 18 5 5 17 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 19 19 10 18 2 14 14 4 8 8 11 12 12 10 13 13 5 9 9 14 20 20 15 21 21 17 22 22 11 16 16 16 23 23 15 24 24 18 25 25 17 26 26 107.3887 126.4387 126.1726 105.4493 115.1157 124.2378 117.6445 118.1177 112.0451 123.7125 124.2424 118.1229 122.7235 119.1537 105.0054 134.2429 120.7517 126.2745 110.1115 123.614 118.8218 119.8426 121.3356 120.758 120.8167 118.4252 115.3771 123.0078 121.6151 118.7943 118.4593 122.7464 120.494 119.8038 119.7021 118.0261 119.6708 122.3031 120.4848 120.4578 119.0574 124.6568 115.6153 119.7279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 9 9 19 19 7 7 19 19 10 10 7 7 18 18 10 10 1 1 2 2 3 3 4 4 7 7 12 12 7 7 11 11 3 3 13 13 3 3 10 10 8 8 20 20 8 8 21 21 9 9 22 22 6 6 11 11 12 12 23 23 13 13 25 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 7 7 7 7 9 9 9 9 7 7 10 10 10 10 18 18 14 14 14 14 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 4 8 4 8 10 13 10 13 3 8 5 9 4 9 17 26 11 16 11 16 11 12 11 12 14 20 14 20 15 21 15 21 4 5 4 5 17 22 17 22 6 16 6 16 16 23 16 23 18 25 18 25 15 24 15 24 14 24 14 24 5 26 5 -0.0226 179.9641 -179.9897 -0.0031 0.0311 -179.8839 179.9983 0.0834 0.0031 -179.9835 179.9545 0.0172 -179.9086 0.0207 0.0022 180.0106 -179.9751 0.035 0.0232 -179.9667 -179.4486 0.5564 0.5365 -179.4586 -180.0112 0.0071 -0.016 -179.9977 180.015 0.0927 0.02 -179.9023 -0.0305 -179.9698 179.8986 -0.0407 179.9384 -0.0788 0.034 -179.9832 -179.9887 0.0007 -0.0073 179.9821 -0.0085 -179.9884 179.9157 -0.0643 -0.0126 -180.0082 -179.9957 0.0087 180.0002 -0.004 0.0108 180.0065 -0.0068 -180.0024 179.9732 -0.0224 -0.006 179.9853 179.9897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15399999999988 AuxInfo=1/0/N:15,17,12,16,13,18,11,8,14,9,7,10,5,3,4,6,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s3s4;s7;s3;s4s5s9;s8;s8;s9;s6s11;s12;s14s15;s13;s5s17;s3;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195287 0.000000 7.125796 6.281008 0.000000 6.470733 5.110588 2.227201 0.000000 8.807796 7.223827 3.488501 2.427527 0.000000 1.254920 1.254845 6.073579 5.269608 7.576585 0.000000 6.006958 5.029347 1.369144 1.315288 3.445518 4.895297 0.000000 4.720924 4.121050 2.458595 2.458494 4.812247 3.713357 1.443169 0.000000 8.182460 7.067072 1.368324 2.278920 2.415423 7.051500 2.208566 3.588130 0.000000 7.798646 6.415168 2.180032 1.372117 1.356337 6.597617 2.128262 3.540328 1.390155 0.000000 3.569583 2.727274 3.667004 2.976090 5.370005 2.437256 2.458171 1.394531 4.628166 4.263051 0.000000 4.941498 4.941101 2.927213 3.646834 5.854858 4.209643 2.456583 1.394571 4.236900 4.530472 2.415984 0.000000 9.538624 8.420416 2.535849 3.594932 2.868621 8.415984 3.585757 4.924972 1.390631 2.431863 5.999274 5.424416 0.000000 2.305967 2.306093 4.835132 4.350882 6.756364 1.419840 3.736032 2.415413 5.920332 5.640273 1.394789 2.789803 7.273770 0.000000 4.122162 4.721525 4.301185 4.834460 7.147777 3.714199 3.734942 2.415321 5.619776 5.845006 2.789528 1.394865 6.807439 2.415865 0.000000 2.728130 3.570063 5.089648 5.117327 7.534887 2.437912 4.232139 2.788971 6.334869 6.309295 2.415756 2.415986 7.621143 1.394749 1.394797 0.000000 10.392346 9.057058 3.696070 4.088533 2.445614 9.212177 4.478297 5.903111 2.354088 2.728124 6.831070 6.573666 1.392321 8.176846 7.963095 8.673726 0.000000 10.016970 8.486292 3.998901 3.587370 1.354065 8.794343 4.364114 5.797933 2.671175 2.274900 6.513013 6.692102 2.400874 7.899645 8.047949 8.577793 1.390927 0.000000 7.303630 6.722320 1.011561 3.196680 4.433197 6.356940 2.135403 2.769936 2.122533 3.163624 4.064555 2.779969 2.921295 5.042738 4.078849 5.048446 4.246400 4.787983 0.000000 3.926458 2.437434 3.946589 2.707887 4.922439 2.678525 2.664324 2.146739 4.639463 4.003629 1.088282 3.396432 5.998061 2.164809 3.877720 3.407675 6.643317 6.142513 4.535277 0.000000 5.999061 6.011847 2.686507 3.945151 5.870740 5.296107 2.709242 2.174889 3.974647 4.545212 3.413520 1.087011 4.984565 3.876312 2.134291 3.387760 6.217514 6.526487 2.283066 4.309488 0.000000 10.008654 9.062558 2.915342 4.451311 3.951524 8.946773 4.177633 5.372805 2.172568 3.422127 6.548074 5.637058 1.082929 7.733613 6.979160 7.919822 2.170841 3.398090 2.926600 6.678783 5.040661 0.000000 4.780905 5.682147 4.968035 5.764550 7.997579 4.589521 4.608517 3.399685 6.304852 6.678197 3.875719 2.154111 7.388241 3.400187 1.086195 2.154159 8.610710 8.813623 4.571549 4.963905 2.449783 7.429514 0.000000 2.461332 3.946758 6.146137 6.189890 8.611993 2.699398 5.318637 3.875532 7.409738 7.394553 3.414115 3.386964 8.681360 2.176034 2.132916 1.087053 9.753064 9.664042 6.041423 4.326313 4.260222 8.941364 2.447828 0.000000 11.453264 10.123550 4.646969 5.173707 3.407689 10.278114 5.526273 6.936526 3.354674 3.812091 7.894244 7.535428 2.154801 9.230746 8.925863 9.689250 1.085176 2.154295 5.072936 7.714772 7.100646 2.515789 9.520582 10.762565 0.000000 10.847716 9.206400 5.079093 4.467423 2.055938 9.610384 5.366638 6.782806 3.757820 3.242968 7.406078 7.725269 3.386750 8.796728 9.067106 9.542673 2.148055 1.086861 5.874667 6.941956 7.584593 4.303435 9.852544 10.625477 2.479028 0.000000 1.2481644 0.1938950 0.1704784 -14.00266 -9.99246 -9.98333 -9.96634 -9.96239 -9.95712 -9.95024 -9.94695 -9.94475 -9.94473 -9.94123 -9.93902 -9.92598 -1.15001 -0.99287 -0.97912 -0.88297 -0.84728 -0.84166 -0.78159 -0.75485 -0.74149 -0.70160 -0.66913 -0.63074 -0.61044 -0.59210 -0.57518 -0.55663 -0.52279 -0.50617 -0.49632 -0.49211 -0.47492 -0.46699 -0.46070 -0.44336 -0.43987 -0.42844 -0.42313 -0.40892 -0.38724 -0.37839 -0.36697 -0.35596 -0.35002 -0.34587 -0.31145 -0.28384 -0.27734 -0.27086 -0.26533 -0.24543 -0.24241 -0.23870 -0.23107 -0.21019 -0.14061 -0.10075 -0.06554 -0.05449 -0.03212 0.00720 0.02522 0.06906 0.07910 0.08653 0.09782 0.10021 0.11623 0.12148 0.12949 0.13634 0.13901 0.15234 0.16037 0.17633 0.17981 0.18632 0.19900 0.20144 0.21734 0.22719 0.22893 0.23692 0.24721 0.25325 0.25649 0.25961 0.27145 0.28764 0.29657 0.30261 0.30723 0.30879 0.31398 0.32157 0.32551 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1.30008 -1.02398 -2.31357 -0.77413 -0.09632 0.21695 0.54504 -1.25348 0.63472 -0.96147 1.57384 0.26484 0.23803 0.26700 -0.78995 0.38928 0.36312 -0.46394 -0.02048 -0.32819 0.14965 0.35081 0.08434 0.21076 -0.13609 -0.53088 -0.87699 0.00122 0.34116 0.15421 0.09904 -0.38457 -0.79646 0.70478 -1.04977 -0.05136 -0.13916 -1.88282 -0.45333 -0.06820 -3.46887 -0.16707 0.24212 1.81757 0.36531 1.09008 -0.02255 -1.75580 0.34810 0.01127 0.02819 -0.10325 -0.03168 -0.07792 0.01897 0.01015 0.05351 -0.02815 -0.02529 0.01717 0.00931 0.00258 -0.00413 -0.00206 -0.05854 -0.07172 -0.00147 -0.00030 0.00450 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13268 0.85888 0.98583 0.92147 0.92440 1.34881 1.04618 0.18988 0.42585 0.36246 1.13268 0.85887 0.98721 0.92143 1.33648 0.94606 1.03431 0.41257 0.20277 0.35398 1.15908 0.83107 0.83061 0.71603 0.99281 1.03049 1.13454 0.11315 0.21273 0.40835 1.15971 0.83026 0.88717 0.74533 0.96772 1.06267 0.91914 -0.04402 0.17622 0.26289 1.15979 0.83026 0.89604 0.74334 0.93678 1.11158 0.86920 -0.13719 0.26379 0.26607 1.15952 0.83050 0.89755 0.58596 0.99275 0.99795 0.98259 0.10525 0.12093 0.30140 1.17427 0.81390 0.77562 0.28759 0.92296 0.85263 0.83581 -0.09237 0.17283 0.18897 1.17425 0.81380 0.75683 0.42011 0.92162 0.93566 0.79706 -0.11292 -0.31607 0.20129 1.17420 0.81398 0.76290 0.25413 0.88765 0.90617 0.86199 -0.12925 0.02336 0.16794 1.17421 0.81395 0.77098 0.34857 0.88671 0.90059 0.84991 -0.03929 0.28111 0.23092 1.17433 0.81387 0.75399 0.60142 0.91765 0.98032 0.73657 0.13511 0.22608 0.18234 1.17435 0.81394 0.75409 0.55371 0.94411 0.93239 0.75569 0.15155 0.10239 0.22680 1.17431 0.81411 0.74958 0.53069 0.91159 0.93352 0.80046 0.04436 0.16472 0.22384 1.17427 0.81390 0.76872 0.30678 0.89706 0.87904 0.85056 -0.14429 -0.14212 0.21554 1.17437 0.81408 0.75573 0.52025 0.92220 0.94802 0.75866 -0.05171 0.12785 0.23048 1.17435 0.81401 0.75708 0.55115 0.97656 0.91071 0.74261 0.17348 0.07849 0.20074 1.17434 0.81411 0.75685 0.49129 0.94531 0.90221 0.79222 0.10936 -0.04780 0.20390 1.17437 0.81413 0.76681 0.48868 0.89744 0.92594 0.78488 0.14627 0.17864 0.21483 0.49332 0.18686 0.50373 0.16549 0.52045 0.24121 0.51871 0.23351 0.51784 0.23623 0.51010 0.19609 0.51661 0.24312 0.52041 0.22857 3.8965 -9.1430 1.7133 10.0853 -106.4723 -100.9465 -104.3082 4.4167 7.7066 0.0458 -2.5634 2.9625 -0.3992 4.4167 7.7066 0.0458 208.0707 -55.8233 1.1434 5.0743 -81.3463 5.0294 -11.5897 2.5243 4.3326 -1.5734 -6570.0889 -1029.4366 -170.1683 270.0363 114.1268 30.1294 4.5840 -19.0207 3.4536 -1291.9090 -1141.6967 -210.3120 -32.4867 45.6869 -29.9740 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 0 232.15399999999988 AuxInfo=1/0/N:15,17,12,16,13,18,11,8,14,9,7,10,5,3,4,6,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s3s4;s7;s3;s4s5s9;s8;s8;s9;s6s11;s12;s14s15;s13;s5s17;s3;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280268 0.000000 7.346606 6.472595 0.000000 6.462165 4.982869 2.289244 0.000000 8.814774 7.087850 3.565943 2.468239 0.000000 1.291625 1.288097 6.276425 5.214892 7.537212 0.000000 6.105105 5.079593 1.410792 1.349494 3.515571 4.969109 0.000000 4.812989 4.194532 2.539468 2.492018 4.892437 3.792006 1.469016 0.000000 8.361101 7.183558 1.395609 2.335793 2.474093 7.201469 2.261613 3.675393 0.000000 7.861007 6.364175 2.253673 1.404669 1.362047 6.618542 2.191836 3.619407 1.444730 0.000000 3.646100 2.775670 3.796716 2.900647 5.347282 2.492254 2.477579 1.419397 4.720680 4.268018 0.000000 5.009188 5.019422 3.020950 3.785285 6.049730 4.279799 2.537579 1.422162 4.379924 4.709590 2.450302 0.000000 9.762577 8.577604 2.582699 3.661068 2.919464 8.608620 3.657989 5.037491 1.407613 2.479571 6.125742 5.592983 0.000000 2.382394 2.385340 4.967667 4.304820 6.750753 1.490362 3.763123 2.431148 6.024671 5.664359 1.404752 2.789443 7.416485 0.000000 4.172922 4.803797 4.431652 4.955137 7.327688 3.779041 3.824896 2.463395 5.782566 6.016724 2.835638 1.411554 7.004401 2.419310 0.000000 2.764750 3.651537 5.258555 5.183340 7.647920 2.494974 4.322427 2.853892 6.502492 6.436201 2.473331 2.448762 7.827415 1.413024 1.409037 0.000000 10.546066 9.115625 3.754520 4.142349 2.469906 9.328600 4.550196 6.007479 2.382915 2.751638 6.909788 6.761363 1.411887 8.272749 8.165354 8.855414 0.000000 10.085022 8.424839 4.089821 3.642782 1.361073 8.819552 4.451036 5.903662 2.739702 2.298132 6.541402 6.906795 2.465062 7.943894 8.257886 8.732579 1.427597 0.000000 7.603730 7.014031 1.018137 3.262704 4.520959 6.644551 2.175603 2.859395 2.159083 3.245973 4.251732 2.833792 2.984461 5.234646 4.202514 5.251632 4.323106 4.895261 0.000000 3.997658 2.461447 4.088841 2.549712 4.820351 2.716878 2.678563 2.180620 4.723080 3.949630 1.093486 3.443021 6.116173 2.183280 3.929122 3.464110 6.691867 6.109340 4.749440 0.000000 6.076010 6.097563 2.724305 4.140148 6.137106 5.375927 2.793524 2.195983 4.115923 4.775468 3.451811 1.096430 5.146156 3.885626 2.160569 3.429258 6.433299 6.803123 2.187224 4.361021 0.000000 10.322849 9.322872 2.978807 4.540019 4.014115 9.230794 4.272603 5.518251 2.204238 3.490884 6.739891 5.817804 1.094724 7.945744 7.205925 8.181016 2.193699 3.467054 3.010731 6.874252 5.180429 0.000000 4.833321 5.774871 5.088891 5.919704 8.222714 4.662209 4.708337 3.451670 6.478327 6.883378 3.930013 2.173894 7.597234 3.416195 1.094395 2.170536 8.841554 9.066712 4.662408 5.023499 2.477459 7.656846 0.000000 2.414901 3.967933 6.337089 6.244390 8.712264 2.688440 5.414188 3.946072 7.592944 7.517635 3.450386 3.452381 8.911314 2.172339 2.196534 1.092647 9.947887 9.815297 6.282506 4.349627 4.346124 9.240027 2.535354 0.000000 11.633892 10.207573 4.716417 5.236422 3.432126 10.420405 5.610042 7.055982 3.392662 3.843570 7.994103 7.737330 2.181044 9.349588 9.147650 9.893611 1.094210 2.180069 5.163570 7.785991 7.326521 2.540436 9.771837 10.984727 0.000000 10.890173 9.104853 5.180420 4.537243 2.083798 9.608635 5.466533 6.897783 3.835298 3.279558 7.427944 7.956240 3.452753 8.832170 9.288715 9.696801 2.188505 1.095597 5.990407 6.892875 7.887560 4.369873 10.123581 10.769930 2.502332 0.000000 1.1723830 0.1907700 0.1640732 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= 186 186 187 187 187 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 7750 NPrTT= 40872 LenC2= 6679 LenP2D= 22376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.31D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -830.035951048788 -830.051562019118 -0.015610970330 -823.513296297826 6.538265721292 -829.931579904720 -6.418283606894 -828.197787087632 1.733792817087 -830.358551033342 -2.160763945710 -830.367634265319 -0.009083231977 -830.381506509152 -0.013872243833 -830.385443473227 -0.003936964075 -830.387143356825 -0.001699883598 -830.387235569261 -0.000092212436 -830.387268143579 -0.000032574318 -830.387281533792 -0.000013390213 -830.387287340052 -0.000005806260 -830.387291318735 -0.000003978683 -830.387217118278 0.000074200457 -830.387217057133 0.000000061145 -830.387217367151 -0.000000310018 -830.387217409199 -0.000000042048 -830.387217431064 -0.000000021865 -830.387217446797 -0.000000015733 -830.387217447538 -0.000000000741 -830.387217447576 -0.000000000038 -830.387217447610 -0.000000000034 -830.387217448 24 8.280692913625e+02 -4.285868208292e+03 1.452874682304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329653. IVT= 136594 IEndB= 136594 NGot= 2818572288 MDV= 2632065224 LenX= 2632065224 LenY= 2632026367 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53301594e+00 -3.59712974e+00 6.74067482e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.047472169 -0.019591802 -0.002313335 0.022409244 0.044162318 0.006360850 0.002917018 -0.033743298 0.010778360 -0.013099453 0.031842384 -0.010989036 0.001547521 0.005540407 -0.002248163 -0.003435460 0.006107861 0.001052212 -0.022118670 -0.003963606 0.000833410 0.003223621 0.000608345 -0.000135263 0.013079037 -0.024882372 0.009963435 0.017142142 0.038808241 -0.012743070 0.002003451 0.017535920 0.001225716 -0.002942851 -0.016284535 -0.000223201 0.001543985 -0.011020425 0.004718554 0.022988540 -0.021789777 -0.003745063 -0.000902817 -0.005139364 -0.000168916 -0.017043933 -0.014101258 -0.001916056 0.009397929 -0.016131096 0.007224647 0.002078187 0.029156959 -0.010943401 -0.002815261 -0.004970571 0.003007354 0.000125042 0.003857099 -0.000388288 0.005915690 -0.002743903 -0.001908464 0.002250433 -0.007336277 0.003056839 -0.002390631 -0.004772240 -0.000907964 -0.005651560 0.004917679 0.000724665 0.005801114 -0.000029032 0.000583806 0.005449854 0.003962344 -0.000899630 0.047472169 0.013934227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.407739504558 -830.407756640026 -0.000017135468 -830.407756313536 0.000000326490 -830.407756598065 -0.000000284530 -830.407756803990 -0.000000205924 -830.407756852186 -0.000000048196 -830.407756852855 -0.000000000669 -830.407756853018 -0.000000000163 -830.407756853052 -0.000000000034 -830.407756853 9 8.266682356472e+02 -4.242483700525e+03 1.432176141316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329653. IVT= 136594 IEndB= 136594 NGot= 2818572288 MDV= 2632065224 LenX= 2632065224 LenY= 2632026367 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806033 -18.805492 -14.216216 -14.083635 -14.011287 -14.010657 -10.001824 -9.986428 -9.975942 -9.972449 -9.965332 -9.955597 -9.949600 -9.949140 -9.947155 -9.946856 -9.946131 -9.932581 -1.115412 -0.967600 -0.960227 -0.876738 -0.835892 -0.828447 -0.763214 -0.747393 -0.733676 -0.693101 -0.656143 -0.625071 -0.604596 -0.586898 -0.569204 -0.551789 -0.519484 -0.503233 -0.487645 -0.473885 -0.470798 -0.458894 -0.455923 -0.434337 -0.430386 -0.428683 -0.419840 -0.406208 -0.386602 -0.372745 -0.366313 -0.360045 -0.348353 -0.343970 -0.309821 -0.280336 -0.274541 -0.269849 -0.261425 -0.248893 -0.242853 -0.242645 -0.225793 -0.212489 -0.144289 -0.108844 -0.067515 -0.060750 -0.041368 0.001294 0.011703 0.050089 0.079996 0.081502 0.085419 0.087455 0.102138 0.111905 0.121368 0.129688 0.135058 0.142285 0.155951 0.159085 0.169068 0.178372 0.191250 0.195316 0.206614 0.216977 0.221841 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22.046791 22.044381 22.045692 22.046171 15.954337 15.954001 15.953671 15.952954 15.953629 15.954516 15.954140 15.955418 15.955398 15.955836 15.952730 15.955707 2.500721 1.787239 2.820882 1.899419 1.835905 1.766458 1.775716 1.777027 1.659704 1.779400 1.948876 1.619977 1.644591 1.624067 1.643344 1.840114 1.677208 1.674632 1.541380 1.706791 1.727072 1.616733 1.923559 1.581825 1.134870 1.968428 1.309663 1.518566 1.367727 1.047371 1.481520 1.470263 1.479289 1.242263 1.347796 1.315983 1.896213 1.718414 2.390265 1.981729 2.570517 1.587611 1.369073 1.895099 2.415114 1.633063 1.602271 1.757214 1.670897 1.946418 1.379475 2.715318 1.915903 1.369500 2.024709 1.490710 1.717015 1.333434 1.379852 1.886314 1.770604 1.620691 1.482405 1.985717 2.003598 2.069527 1.593654 1.415275 1.972681 1.713290 1.531809 1.295074 1.897171 1.837914 1.288648 1.545726 1.319461 1.774689 1.557276 1.378490 1.375500 1.639023 1.353303 2.092801 1.347003 1.930482 1.759704 2.063074 2.413689 1.662220 1.598889 1.900924 1.874583 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13277 0.85882 0.99164 0.93063 0.90125 1.34616 1.03749 0.19759 0.43677 0.37065 1.13277 0.85880 0.99351 0.92990 1.30686 0.94400 1.03189 0.40978 0.21626 0.36387 1.15913 0.83109 0.82609 0.74357 0.97159 0.99816 1.15217 0.12510 0.18428 0.46272 1.15982 0.83018 0.89015 0.78180 0.96453 1.06501 0.87545 0.00087 0.16608 0.28408 1.15979 0.83028 0.89455 0.74990 0.94080 1.14863 0.82365 -0.12580 0.25960 0.26984 1.15967 0.83046 0.89522 0.64868 0.96874 0.97840 0.95942 0.10398 0.12304 0.31101 1.17439 0.81395 0.77323 0.32747 0.89861 0.83436 0.82417 -0.09443 0.15486 0.21219 1.17433 0.81385 0.75337 0.47160 0.90119 0.92721 0.78775 -0.10063 -0.35219 0.21830 1.17430 0.81404 0.76102 0.30211 0.88056 0.89288 0.83028 -0.14848 -0.00661 0.20862 1.17431 0.81402 0.76876 0.38821 0.87017 0.88877 0.82955 -0.02365 0.27572 0.22090 1.17436 0.81390 0.75383 0.61665 0.90987 0.98142 0.72539 0.10629 0.21552 0.18525 1.17438 0.81400 0.75252 0.56291 0.93101 0.92336 0.75472 0.12909 0.08406 0.24384 1.17436 0.81414 0.74919 0.54411 0.90079 0.94794 0.77403 0.04073 0.14644 0.23843 1.17440 0.81390 0.76613 0.38121 0.88474 0.84969 0.83734 -0.16288 -0.15284 0.23068 1.17440 0.81411 0.75507 0.53486 0.91236 0.94548 0.75263 -0.04601 0.12283 0.23531 1.17439 0.81404 0.75702 0.56581 0.97133 0.90210 0.73811 0.16072 0.07567 0.21206 1.17440 0.81415 0.75682 0.51298 0.93942 0.90605 0.76135 0.11501 -0.08704 0.24952 1.17442 0.81416 0.76699 0.50511 0.88488 0.93685 0.75816 0.13515 0.16778 0.22839 0.49078 0.19402 0.49878 0.16489 0.51781 0.27559 0.51306 0.24292 0.51387 0.24509 0.50573 0.20202 0.51290 0.25516 0.51551 0.23793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N C C C C C C C C C C C C H H H H H H H H -0.203752 -0.187641 -0.453903 -0.017971 0.048753 0.021374 0.081204 0.405226 0.291281 -0.206765 -0.482474 -0.369894 -0.330138 0.377635 -0.201047 -0.371250 -0.142668 -0.371911 0.315196 0.336336 0.206607 0.244016 0.241042 0.292248 0.231939 0.246558 0.00000 1.65845735e+00 -3.68062695e+00 1.47873737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2154 -9.3552 0.3759 10.2680 -102.9520 -100.5310 -105.6216 4.5149 -0.1372 -0.1684 0.0829 2.5039 -2.5868 4.5149 -0.1372 -0.1684 214.8847 -68.1593 -7.4780 11.5314 -84.0242 8.1541 -13.1337 8.4525 1.0431 -3.5452 -6630.9131 -1141.0064 -116.0962 290.7196 -104.9907 19.1097 12.8334 -107.0786 15.1649 -1317.0990 -1186.1121 -229.1261 13.9181 -37.1720 -22.1975 0 -830.4077569 9.464E-9 5.994E-5 0.0616107,1.8615801,-1.9231908,3.3567392,-0.1020129,-0.125186 C01 [X(C12H8N4O2)] 1.6584574 -3.680627 0.1478737 @ 0.000137180 0.000004701 0.000005424 -0.000045723 -0.000175913 0.000000716 0.000107451 0.000032990 0.000045705 -0.000041793 -0.000066391 -0.000000390 -0.000064834 -0.000068762 0.000003488 -0.000165860 0.000242391 -0.000008286 0.000003542 0.000053222 0.000035063 0.000077746 -0.000050439 0.000002412 -0.000165160 -0.000045600 -0.000024234 0.000100649 0.000063514 -0.000062419 -0.000078554 0.000042098 -0.000004048 0.000012337 0.000073284 0.000004959 -0.000000764 0.000014718 0.000053331 0.000108504 -0.000107267 0.000007597 -0.000008905 -0.000032599 -0.000007999 -0.000016515 0.000013152 -0.000002374 0.000003575 0.000049153 -0.000014014 0.000041338 -0.000023478 0.000029171 -0.000002386 -0.000001426 -0.000050000 0.000010015 -0.000013809 0.000010199 -0.000009051 -0.000015750 -0.000012818 0.000000113 0.000006477 -0.000008891 0.000016455 0.000001170 0.000003158 0.000004802 0.000002654 0.000003851 -0.000013602 -0.000003032 -0.000001165 -0.000010560 0.000004941 -0.000008435 232.15399999999988 AuxInfo=1/0/N:15,17,12,16,13,18,11,8,14,9,7,10,5,3,4,6,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s3s4;s7;s3;s4s5s9;s8;s8;s9;s6s11;s12;s14s15;s13;s5s17;s3;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000152027 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H8N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15399999999988 0 1 AuxInfo=1/0/N:15,17,12,16,13,18,11,8,14,9,7,10,5,3,4,6,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s3s4;s7;s3;s4s5s9;s8;s8;s9;s6s11;s12;s14s15;s13;s5s17;s3;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-388.inp" -scrdir="/scratch/" chk=000152027-Freq.chk nprocshared=8 mem=21GB #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 000152027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000059 0.029616 0.008160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.163583e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1153.2315513698 196 464 196 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:15,17,12,16,13,18,11,8,14,9,7,10,5,3,4,6,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s3s4;s7;s3;s4s5s9;s8;s8;s9;s6s11;s12;s14s15;s13;s5s17;s3;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280267 0.000000 7.346606 6.472596 0.000000 6.462165 4.982869 2.289245 0.000000 8.814774 7.087850 3.565942 2.468239 0.000000 1.291625 1.288096 6.276425 5.214892 7.537212 0.000000 6.105105 5.079593 1.410793 1.349495 3.515571 4.969109 0.000000 4.812988 4.194532 2.539469 2.492019 4.892438 3.792006 1.469017 0.000000 8.361101 7.183558 1.395609 2.335794 2.474093 7.201470 2.261613 3.675394 0.000000 7.861007 6.364175 2.253672 1.404669 1.362047 6.618542 2.191836 3.619408 1.444730 0.000000 3.646100 2.775670 3.796717 2.900647 5.347282 2.492254 2.477578 1.419397 4.720680 4.268019 0.000000 5.009187 5.019421 3.020951 3.785286 6.049730 4.279799 2.537580 1.422162 4.379925 4.709590 2.450302 0.000000 9.762576 8.577603 2.582698 3.661068 2.919463 8.608619 3.657989 5.037491 1.407612 2.479570 6.125741 5.592983 0.000000 2.382394 2.385340 4.967667 4.304820 6.750753 1.490362 3.763122 2.431148 6.024671 5.664359 1.404752 2.789443 7.416484 0.000000 4.172922 4.803797 4.431652 4.955137 7.327687 3.779041 3.824896 2.463394 5.782566 6.016723 2.835638 1.411554 7.004401 2.419310 0.000000 2.764750 3.651537 5.258556 5.183340 7.647921 2.494975 4.322427 2.853892 6.502493 6.436201 2.473332 2.448762 7.827415 1.413024 1.409037 0.000000 10.546067 9.115626 3.754520 4.142349 2.469906 9.328601 4.550196 6.007480 2.382915 2.751638 6.909788 6.761364 1.411888 8.272749 8.165355 8.855415 0.000000 10.085022 8.424840 4.089821 3.642783 1.361073 8.819552 4.451036 5.903663 2.739702 2.298132 6.541403 6.906796 2.465062 7.943894 8.257886 8.732580 1.427597 0.000000 7.603729 7.014031 1.018137 3.262705 4.520959 6.644551 2.175603 2.859395 2.159083 3.245972 4.251731 2.833792 2.984461 5.234646 4.202513 5.251632 4.323107 4.895261 0.000000 3.997658 2.461448 4.088842 2.549712 4.820351 2.716878 2.678563 2.180620 4.723080 3.949630 1.093487 3.443022 6.116172 2.183280 3.929122 3.464111 6.691867 6.109341 4.749439 0.000000 6.076009 6.097563 2.724305 4.140148 6.137106 5.375927 2.793524 2.195983 4.115923 4.775467 3.451811 1.096430 5.146155 3.885626 2.160569 3.429258 6.433299 6.803123 2.187224 4.361021 0.000000 10.322849 9.322873 2.978807 4.540020 4.014115 9.230794 4.272604 5.518251 2.204238 3.490884 6.739892 5.817804 1.094725 7.945744 7.205925 8.181016 2.193700 3.467055 3.010732 6.874253 5.180428 0.000000 4.833320 5.774870 5.088892 5.919705 8.222714 4.662209 4.708337 3.451669 6.478327 6.883378 3.930012 2.173894 7.597234 3.416195 1.094395 2.170535 8.841555 9.066713 4.662408 5.023499 2.477460 7.656846 0.000000 2.414900 3.967933 6.337090 6.244390 8.712264 2.688439 5.414188 3.946072 7.592945 7.517635 3.450386 3.452381 8.911314 2.172339 2.196535 1.092647 9.947888 9.815298 6.282506 4.349627 4.346125 9.240028 2.535354 0.000000 11.633893 10.207574 4.716417 5.236423 3.432126 10.420406 5.610043 7.055983 3.392662 3.843570 7.994103 7.737331 2.181044 9.349588 9.147650 9.893612 1.094210 2.180070 5.163570 7.785991 7.326521 2.540436 9.771837 10.984728 0.000000 10.890173 9.104853 5.180420 4.537243 2.083797 9.608634 5.466533 6.897783 3.835297 3.279558 7.427944 7.956241 3.452753 8.832169 9.288714 9.696801 2.188505 1.095597 5.990408 6.892875 7.887559 4.369874 10.123581 10.769930 2.502332 0.000000 C12H8N4O2 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 0 232.15399999999988 AuxInfo=1/0/N:15,17,12,16,13,18,11,8,14,9,7,10,5,3,4,6,1,2/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s1s2;s3s4;s7;s3;s4s5s9;s8;s8;s9;s6s11;s12;s14s15;s13;s5s17;s3;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1723830 0.1907700 0.1640732 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= 7750 NPrTT= 40872 LenC2= 6679 LenP2D= 22376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.31D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -830.045852451041 -830.060010821481 -0.014158370440 -823.567337285854 6.492673535627 -829.895865382463 -6.328528096610 -828.152138374582 1.743727007882 -830.379186364429 -2.227047989847 -830.376105347862 0.003081016567 -830.361790667929 0.014314679933 -830.405925376530 -0.044134708601 -830.407667146501 -0.001741769971 -830.407816429602 -0.000149283100 -830.407827093284 -0.000010663682 -830.407829752231 -0.000002658947 -830.407762230964 0.000067521267 -830.407756701928 0.000005529036 -830.407763518492 -0.000006816563 -830.407763697380 -0.000000178888 -830.407763827010 -0.000000129630 -830.407763860678 -0.000000033669 -830.407763867804 -0.000000007126 -830.407763868136 -0.000000000332 -830.407763868200 -0.000000000064 -830.407763868198 0.000000000002 -830.407763868 23 8.266681706523e+02 -4.242483548127e+03 1.432176062237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329973. IVT= 136914 IEndB= 136914 NGot= 2818572288 MDV= 2632064904 LenX= 2632064904 LenY= 2632026047 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201026. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 9.82D+02 2.36D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 6.40D+02 7.81D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.64D+00 1.20D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 1.54D-03 4.34D-03. 73 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 3.53D-07 5.98D-05. 22 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 3.02D-11 5.37D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 5.04D-15 7.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 409 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.054 -18.202 174.084 0.145 0.102 61.457 624.918 -71.688 440.030 0.416 0.423 92.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1053.100S Sat Sep 2 13:18:02 2017 -18.80603 -18.80549 -14.21622 -14.08363 -14.01129 -14.01066 -10.00182 -9.98643 -9.97594 -9.97245 -9.96533 -9.95560 -9.94960 -9.94914 -9.94716 -9.94686 -9.94613 -9.93258 -1.11541 -0.96760 -0.96023 -0.87674 -0.83589 -0.82845 -0.76321 -0.74739 -0.73368 -0.69310 -0.65614 -0.62507 -0.60460 -0.58690 -0.56920 -0.55179 -0.51948 -0.50323 -0.48765 -0.47389 -0.47080 -0.45889 -0.45592 -0.43434 -0.43039 -0.42868 -0.41984 -0.40621 -0.38660 -0.37275 -0.36631 -0.36005 -0.34835 -0.34397 -0.30982 -0.28034 -0.27454 -0.26985 -0.26143 -0.24889 -0.24285 -0.24264 -0.22579 -0.21249 -0.14429 -0.10884 -0.06752 -0.06075 -0.04137 0.00129 0.01170 0.05008 0.08000 0.08150 0.08542 0.08745 0.10213 0.11190 0.12137 0.12968 0.13506 0.14229 0.15595 0.15908 0.16907 0.17837 0.19125 0.19531 0.20661 0.21698 0.22183 0.23136 0.23672 0.23785 0.25072 0.25111 0.27846 0.27949 0.28534 0.29748 0.29797 0.29838 0.31368 0.31658 0.32508 0.32673 0.33483 0.34422 0.34949 0.35468 0.35501 0.36751 0.36759 0.37520 0.38054 0.38990 0.39709 0.40765 0.40802 0.41420 0.43998 0.45013 0.46387 0.46998 0.47550 0.50051 0.51947 0.52057 0.53424 0.53639 0.55527 0.56476 0.57257 0.57842 0.58668 0.60305 0.62062 0.62882 0.63207 0.63707 0.65912 0.66203 0.66851 0.68078 0.69633 0.70930 0.73300 0.74806 0.77671 0.80023 0.80707 0.82121 0.86379 0.87641 0.88583 0.91006 0.92610 0.94638 0.95512 0.95883 0.99150 1.01023 1.02482 1.06283 1.08320 1.11131 1.12484 1.14606 1.17380 1.20755 1.25818 1.31478 1.35140 1.36733 1.40658 1.43249 1.47527 1.53071 1.55056 1.74372 22.24472 22.39752 22.46985 22.49966 22.51953 22.56524 22.58661 22.59755 22.65174 22.67382 22.69700 22.74447 31.33679 31.46068 31.51875 31.57036 41.44362 41.54995 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N C C C C C C C C C C C C H H H H H H H H -0.203750 -0.187639 -0.453911 -0.017984 0.048768 0.021378 0.081229 0.405211 0.291293 -0.206791 -0.482481 -0.369900 -0.330148 0.377616 -0.201039 -0.371234 -0.142664 -0.371920 0.315196 0.336335 0.206616 0.244020 0.241043 0.292250 0.231944 0.246559 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C C C C C C C -0.203750 -0.187639 -0.138715 -0.017984 0.048768 0.021378 0.081229 0.405211 0.291293 -0.206791 -0.146146 -0.163284 -0.086129 0.377616 0.040005 -0.078983 0.089280 -0.125361 0.00000 1.70353940e+00 3.66289541e+00 1.28150220e-02 3.21054347e+02 -1.82024661e+01 1.74084088e+02 1.44685005e-01 1.01847528e-01 6.14574354e+01 0.0006 0.0006 0.0008 2.6031 3.4075 10.8178 25.5952 46.3388 72.1615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5269 46.3238 72.1545 74.3529 160.1258 189.2758 200.6670 242.6516 266.1698 322.9000 342.7368 391.5508 426.6798 434.7613 499.6795 518.7664 550.1234 569.4439 580.8355 595.0878 624.1253 646.7042 673.3727 693.0871 694.0764 730.2121 775.7289 785.6159 801.2539 815.4521 832.6474 887.4470 917.7098 925.5089 933.5827 966.5980 980.4710 987.2142 997.3237 1025.3688 1078.3358 1089.7821 1093.0680 1112.4654 1182.0211 1191.3715 1215.3099 1243.4534 1276.1545 1294.9045 1299.2653 1326.5724 1362.6352 1377.7715 1391.2384 1397.1330 1439.1710 1448.0957 1461.5352 1536.0376 1549.1092 1585.2973 1616.6746 1620.6820 3129.3369 3137.0168 3146.3935 3161.9165 3173.0499 3181.2314 3190.6685 3591.0700 5.8782 11.3201 6.0351 8.0273 5.5425 4.5657 7.8282 4.3738 8.7240 5.3109 6.0165 8.2948 3.3638 4.1809 7.4815 5.6477 5.8094 7.1190 1.7632 1.8656 7.7345 7.2511 4.5787 9.8173 2.1788 6.7108 8.6828 1.6742 3.3938 1.6538 6.8327 7.0501 1.3706 1.4423 7.1028 1.3680 1.4512 6.1532 1.3570 2.3881 1.6940 1.6982 3.6738 1.5689 1.1565 2.4433 7.2624 1.6402 3.0531 1.8453 2.6517 2.7173 6.7874 10.8516 2.6180 4.4469 2.6920 3.1264 2.5312 4.7961 7.5176 6.6491 7.2780 6.8843 1.0887 1.0883 1.0923 1.0931 1.0992 1.0928 1.0963 1.0810 0.0023 0.0143 0.0185 0.0261 0.0837 0.0964 0.1857 0.1517 0.3642 0.3263 0.4164 0.7493 0.3608 0.4656 1.1006 0.8955 1.0359 1.3601 0.3505 0.3892 1.7751 1.7868 1.2232 2.7785 0.6184 2.1083 3.0784 0.6088 1.2837 0.6479 2.7910 3.2714 0.6801 0.7279 3.6474 0.7531 0.8219 3.5332 0.7952 1.4793 1.1606 1.1883 2.5862 1.1440 0.9520 2.0432 6.3198 1.4942 2.9295 1.8230 2.6374 2.8174 7.4253 12.1366 2.9855 5.1143 3.2851 3.8627 3.1857 6.6672 10.6290 9.8455 11.2074 10.6538 6.2813 6.3100 6.3711 6.4390 6.5203 6.5160 6.5757 8.2137 5.0526 0.0033 0.7887 0.3577 3.3109 0.0919 5.1971 3.9559 0.5831 0.9892 0.6494 2.7409 0.7854 1.0357 3.3777 1.2789 6.4679 0.0789 26.1667 50.7183 0.8385 2.8926 3.5009 29.1059 65.2321 0.1843 13.9885 68.9343 25.1580 30.9831 2.5664 3.6899 0.1105 0.0347 2.6568 1.7852 21.2127 0.2666 0.2996 1.5553 25.5727 20.6255 7.2261 7.0197 26.6644 3.2150 218.2654 53.5863 32.0536 72.5987 1.4621 37.4163 8.8308 109.4901 5.0830 16.4250 18.6628 62.5970 36.9264 10.3335 14.6371 1.1612 5.3740 10.3935 16.5452 11.0304 11.6377 13.7975 26.6738 10.9180 6.3772 24.5809 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 0.19 0.00 0.00 0.17 0.00 0.00 -0.23 0.00 0.00 -0.25 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.24 0.00 0.00 0.48 0.00 0.00 -0.23 0.00 0.00 -0.08 0.00 0.00 0.26 0.00 0.00 -0.20 0.00 0.00 0.59 0.00 0.00 -0.44 0.00 0.00 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