Gaussian 09 GINC-KIMIK2027 CBGUSER 000081258 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11589999999995 0 1 AuxInfo=1/0/N:12,14,10,11,8,9,7,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1/rA:28OOO1CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1;s1;;s2s4;s5;s5;s6s8;s6s9;s6;s2s3;s13;s4;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14348.inp" -scrdir="/scratch/" chk=000081258.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 000081258 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 14 14 14 4 5 7 13 13 7 15 16 8 9 10 11 12 17 18 10 19 11 20 21 22 23 24 25 14 26 27 28 1.4267 1.3612 1.4224 1.3672 1.2235 1.5165 1.0984 1.0965 1.3949 1.3947 1.3948 1.3949 1.4912 1.097 1.0969 1.3949 1.0866 1.395 1.0859 1.0868 1.0869 1.0953 1.0954 1.0945 1.4988 1.0928 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 7 1 1 1 7 7 15 1 1 8 10 10 11 2 2 2 4 4 17 5 5 10 5 5 11 6 6 8 6 6 9 6 6 6 23 23 24 2 2 3 13 13 13 26 26 27 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 5 13 7 15 16 15 16 16 8 9 9 11 12 12 4 17 18 17 18 18 10 19 19 11 20 20 8 21 21 9 22 22 23 24 25 24 25 25 3 14 14 26 27 28 27 28 28 117.0747 115.7739 109.0465 112.1523 109.6688 107.7185 109.9451 108.2773 119.9602 120.036 120.0038 120.0021 120.014 119.9838 109.0453 110.0314 110.1105 109.8657 109.8547 107.9225 119.9988 120.326 119.6752 120.0026 122.3408 117.6341 119.9988 120.6964 119.3047 119.9939 120.6546 119.3497 111.1456 111.1583 110.0745 106.9792 108.7 108.6812 126.0903 109.8589 124.0508 109.8172 109.806 109.3718 110.6469 108.5775 108.5887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 13 13 13 7 7 1 1 1 15 15 15 16 16 16 1 1 9 9 1 1 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 5 5 19 19 5 5 20 20 2 2 2 3 3 3 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 13 13 4 4 4 5 5 7 7 7 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 7 15 16 8 9 4 17 18 3 14 2 17 18 2 17 18 2 17 18 10 19 10 19 11 20 11 20 8 21 8 21 9 22 9 22 23 24 25 23 24 25 6 21 6 21 6 22 6 22 26 27 28 26 27 28 -150.9575 -31.7364 88.6024 150.0002 -29.9573 -179.9933 -59.4291 59.4072 -0.0102 179.9741 179.1283 58.4624 -60.1155 57.1852 -63.4807 177.9415 -60.6015 178.7326 60.1547 -179.9481 0.0459 0.0094 -179.9966 179.9574 -1.8079 -0.0001 178.2347 0.0098 179.8917 -179.9555 -0.0736 -0.0005 -179.5112 179.9648 0.4541 -149.2396 -30.1983 90.2734 30.7951 149.8364 -89.6919 -0.0143 -179.8978 179.9917 0.1081 -0.0044 179.5127 -178.3209 1.1962 60.8822 -60.9983 179.9385 -119.1331 118.9864 -0.0768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 140 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5466 LenP2D= 18151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.58D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00170 0.00395 0.00422 0.00824 0.01662 0.01881 0.01995 0.02125 0.02156 0.02158 0.02166 0.02186 0.02195 0.02218 0.02535 0.04264 0.05046 0.05697 0.05795 0.05850 0.07045 0.07246 0.07436 0.07512 0.10868 0.10970 0.12503 0.13532 0.15408 0.15793 0.15952 0.16004 0.16007 0.16013 0.16063 0.16177 0.16279 0.16582 0.20093 0.21829 0.22136 0.22853 0.23335 0.23834 0.24425 0.25004 0.25088 0.25419 0.27751 0.30953 0.32577 0.33619 0.33820 0.33910 0.34025 0.34070 0.34145 0.34324 0.34373 0.34450 0.34511 0.34685 0.35195 0.35222 0.35245 0.35873 0.36839 0.41417 0.42402 0.43296 0.43800 0.46597 0.47023 0.48588 0.50663 0.53047 0.94914 RFO step: Lambda=-5.73952493D-09. 1 2 3 0.00807792 0.00010159 0.00000001 0.00009789 0.00000026 0.00000026 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 A45 A46 A47 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 2.77214 2.66359 2.81148 2.65364 2.36141 2.88420 2.09421 2.09421 2.67666 2.67248 2.68848 2.67278 2.87132 2.08528 2.08536 2.65806 2.06829 2.67557 2.06784 2.07312 2.07265 2.08570 2.09132 2.09083 2.85854 2.08580 2.08558 2.07717 2.04724 2.02050 1.83548 1.93268 1.93234 1.93039 1.93040 1.90224 2.01484 2.17310 2.09525 2.05389 2.10812 2.12117 1.83093 1.91625 1.91616 1.95195 1.95137 1.89640 2.08987 2.07264 2.12068 2.08089 2.11887 2.08343 2.12029 2.08427 2.07863 2.12619 2.08293 2.07407 1.94497 1.94481 1.94513 1.87817 1.87893 1.86812 2.14087 1.92528 2.21703 1.92255 1.92331 1.91320 1.87286 1.91529 1.91629 3.14120 -1.05629 1.05568 -3.13938 0.00182 -3.13528 -1.03522 1.04857 0.00006 -3.14087 -3.13918 1.06779 -1.06338 1.05679 -1.01942 3.13260 -1.05237 -3.12858 1.02343 3.14134 0.00038 0.00011 -3.14085 -3.14140 -0.00060 -0.00021 3.14059 -0.00063 3.14077 3.13921 -0.00258 0.00054 -3.14085 -3.13929 0.00251 3.10735 -1.07762 1.00794 -0.03606 2.06215 -2.13548 0.00032 -3.14108 3.14126 -0.00014 -0.00013 3.14126 -3.14094 0.00045 1.04156 -1.02156 -3.13246 -2.09934 2.12073 0.00983 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00007 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00004 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00018 0.00016 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00005 -0.00006 -0.00005 0.00006 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00008 -0.00008 -0.00004 0.00001 -0.00005 -0.00004 0.00009 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00008 -0.00009 0.00030 -0.00033 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00010 0.00006 0.00007 0.00037 0.00071 -0.00044 -0.00051 -0.00050 0.00020 0.00015 -0.00009 -0.00005 -0.00013 -0.00012 -0.00008 -0.00016 -0.00014 -0.00010 -0.00018 0.00025 -0.00011 -0.00007 -0.00044 -0.00042 0.00000 -0.00006 0.00035 0.00035 0.00054 0.00154 0.00174 -0.00049 -0.00044 -0.00170 -0.00165 0.02562 0.02606 0.02610 0.02686 0.02730 0.02734 -0.00008 -0.00027 0.00030 0.00010 0.00036 0.00031 -0.00005 -0.00010 -0.00075 -0.00074 -0.00068 -0.00081 -0.00079 -0.00074 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00005 0.00007 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00005 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00015 0.00017 0.00016 -0.00010 -0.00012 -0.00153 -0.00155 -0.00156 0.00005 0.00008 0.00022 0.00027 0.00031 0.00023 0.00028 0.00032 0.00024 0.00030 0.00033 0.00005 -0.00004 0.00007 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00023 0.00019 0.00003 -0.00002 -0.00016 -0.00022 0.00071 0.00078 0.00072 0.00091 0.00098 0.00092 -0.00009 -0.00005 0.00001 0.00004 -0.00005 0.00001 -0.00004 0.00002 0.00047 0.00046 0.00043 0.00050 0.00049 0.00046 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00020 0.00017 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00008 -0.00008 -0.00002 -0.00005 0.00002 -0.00005 0.00008 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00004 0.00008 -0.00014 0.00033 -0.00033 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00025 0.00023 0.00023 0.00027 0.00059 -0.00197 -0.00206 -0.00206 0.00026 0.00023 0.00013 0.00022 0.00018 0.00011 0.00020 0.00016 0.00011 0.00020 0.00016 0.00030 -0.00015 -0.00001 -0.00046 -0.00040 0.00000 -0.00006 0.00034 0.00039 0.00054 0.00177 0.00193 -0.00046 -0.00047 -0.00186 -0.00186 0.02634 0.02684 0.02683 0.02778 0.02827 0.02826 -0.00016 -0.00032 0.00030 0.00015 0.00031 0.00031 -0.00009 -0.00008 -0.00028 -0.00028 -0.00025 -0.00031 -0.00031 -0.00028 2.77216 2.66359 2.81151 2.65365 2.36141 2.88420 2.09421 2.09421 2.67663 2.67252 2.68844 2.67283 2.87131 2.08529 2.08535 2.65810 2.06829 2.67552 2.06785 2.07312 2.07265 2.08572 2.09112 2.09100 2.85853 2.08580 2.08559 2.07717 2.04724 2.02047 1.83548 1.93270 1.93230 1.93036 1.93043 1.90224 2.01487 2.17307 2.09524 2.05389 2.10821 2.12109 1.83091 1.91621 1.91618 1.95190 1.95145 1.89642 2.08987 2.07267 2.12065 2.08089 2.11884 2.08345 2.12029 2.08430 2.07859 2.12618 2.08291 2.07409 1.94501 1.94488 1.94500 1.87850 1.87860 1.86815 2.14087 1.92529 2.21703 1.92256 1.92331 1.91320 1.87285 1.91531 1.91627 3.14145 -1.05606 1.05591 -3.13912 0.00241 -3.13725 -1.03728 1.04651 0.00031 -3.14065 -3.13905 1.06801 -1.06320 1.05690 -1.01922 3.13276 -1.05226 -3.12839 1.02359 -3.14155 0.00022 0.00011 -3.14131 3.14139 -0.00060 -0.00027 3.14093 -0.00024 3.14131 3.14098 -0.00065 0.00007 -3.14132 -3.14115 0.00065 3.13369 -1.05078 1.03477 -0.00829 2.09043 -2.10721 0.00016 -3.14140 3.14157 0.00001 0.00018 3.14158 -3.14103 0.00037 1.04128 -1.02184 -3.13271 -2.09965 2.12042 0.00955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.044471 0.008078 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.239733e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 14 14 14 4 5 7 13 13 7 15 16 8 9 10 11 12 17 18 10 19 11 20 21 22 23 24 25 14 26 27 28 1.467 1.4095 1.4878 1.4042 1.2496 1.5263 1.1082 1.1082 1.4164 1.4142 1.4227 1.4144 1.5194 1.1035 1.1035 1.4066 1.0945 1.4159 1.0943 1.097 1.0968 1.1037 1.1067 1.1064 1.5127 1.1038 1.1036 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 7 1 1 1 7 7 15 1 1 8 10 10 11 2 2 2 4 4 17 5 5 10 5 5 11 6 6 8 6 6 9 6 6 6 23 23 24 2 2 3 13 13 13 26 26 27 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 5 13 7 15 16 15 16 16 8 9 9 11 12 12 4 17 18 17 18 18 10 19 19 11 20 20 8 21 21 9 22 22 23 24 25 24 25 25 3 14 14 26 27 28 27 28 28 117.2981 115.7659 105.1652 110.7343 110.7147 110.6032 110.6038 108.9902 115.4416 124.5095 120.0489 117.6791 120.7866 121.5342 104.9046 109.7932 109.7882 111.8385 111.805 108.656 119.7408 118.7535 121.5058 119.226 121.4022 119.3718 121.4838 119.4197 119.0965 121.8215 119.3429 118.8356 111.4386 111.4292 111.448 107.6112 107.655 107.0354 122.6628 110.3105 127.0267 110.1541 110.1976 109.6184 107.3069 109.7379 109.7954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 13 13 13 7 7 1 1 1 15 15 15 16 16 16 1 1 9 9 1 1 8 8 11 11 12 12 10 10 12 12 10 10 10 11 11 11 5 5 19 19 5 5 20 20 2 2 2 3 3 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 13 4 4 4 5 5 7 7 7 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 7 15 16 8 9 4 17 18 3 14 2 17 18 2 17 18 2 17 18 10 19 10 19 11 20 11 20 8 21 8 21 9 22 9 22 23 24 25 23 24 25 6 21 6 21 6 22 6 22 26 27 28 26 27 179.9776 -60.5212 60.4859 -179.8734 0.1046 -179.6386 -59.3137 60.0787 0.0033 -179.9588 -179.8617 61.18 -60.927 60.5498 -58.4085 179.4845 -60.2962 -179.2545 58.6385 -180.0144 0.0217 0.0065 -179.9574 180.0111 -0.0345 -0.0119 179.9425 -0.0362 179.9528 179.8632 -0.1477 0.0307 -179.9575 -179.8679 0.1439 178.0383 -61.7429 57.7508 -2.0662 118.1526 -122.3537 0.0182 -179.9709 179.981 -0.008 -0.0073 179.981 -179.9626 0.0257 59.677 -58.5312 -179.4766 -120.2831 121.5087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:12,14,10,11,8,9,7,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1/rA:28OOO1CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1;s1;;s2s4;s5;s5;s6s8;s6s9;s6;s2s3;s13;s4;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.638258 0.000000 5.031376 2.310214 0.000000 1.426694 2.393952 4.214085 0.000000 1.361168 4.716661 6.265404 2.378238 0.000000 4.150847 7.231308 8.910571 4.965639 2.789679 0.000000 2.397388 1.422428 2.722167 1.516534 3.608207 6.284888 0.000000 2.386365 5.825513 7.087199 3.614090 1.394854 2.415954 4.602249 0.000000 2.387141 5.057538 6.953557 2.783977 1.394697 2.416005 4.254042 2.415868 0.000000 3.658332 6.997072 8.384502 4.750006 2.415972 1.394833 5.866953 1.394888 2.789701 0.000000 3.658908 6.371991 8.271966 4.153554 2.415946 1.394888 5.598072 2.789739 1.394960 2.415995 0.000000 5.642000 8.645034 10.355805 6.418562 4.280833 1.491153 7.748499 3.781685 3.781507 2.499978 2.499645 0.000000 4.755202 1.367199 1.223546 3.661927 5.913090 8.476869 2.362999 6.908236 6.375780 8.134493 7.687552 9.897654 0.000000 5.981438 2.346863 2.407700 4.724619 7.044371 9.464549 3.669251 8.132038 7.286453 9.279389 8.548161 10.831465 1.498778 0.000000 2.103271 2.595565 4.589575 1.098402 2.541698 4.713126 2.126096 3.742287 2.606167 4.677734 3.830053 6.084305 3.891212 4.756592 0.000000 2.071443 2.656019 4.633148 1.096509 2.882307 5.303507 2.153299 4.227925 2.940955 5.271190 4.308064 6.715867 3.948042 4.824742 1.778837 0.000000 2.640651 2.072576 2.697059 2.152630 3.721372 6.285829 1.096960 4.450954 4.551550 5.713353 5.792200 7.721131 2.648035 4.021548 2.477802 3.061988 0.000000 2.653487 2.073488 2.697622 2.152429 4.001952 6.781455 1.096877 4.915585 4.780492 6.256968 6.151483 8.270002 2.649045 4.023012 3.043011 2.487982 1.773978 0.000000 2.634323 5.968287 6.887100 3.960362 2.157940 3.398413 4.635826 1.086553 3.402688 2.151051 3.876279 4.649576 6.898189 8.229925 4.242293 4.676565 4.326656 4.806923 0.000000 2.669934 4.597283 6.685331 2.538992 2.178283 3.383431 4.044665 3.414976 1.085949 3.874727 2.128486 4.627302 5.959220 6.712960 2.316338 2.366060 4.555720 4.598331 4.321752 0.000000 4.530635 7.885778 9.105539 5.699482 3.396142 2.162050 6.700507 2.147299 3.876458 1.086817 3.405536 2.719027 8.955442 10.151989 5.650861 6.276647 6.434248 7.042185 2.464771 4.961509 0.000000 4.531919 6.877807 8.922191 4.798009 3.396429 2.161701 6.278336 3.876534 2.147889 3.405288 1.086867 2.717763 8.223168 8.935840 4.368744 4.789311 6.561130 6.875242 4.963082 2.431491 4.311110 0.000000 6.123042 8.805047 10.643600 6.691487 4.786285 2.145149 8.057490 4.522588 4.026294 3.361533 2.656455 1.095324 10.081071 10.889136 6.209960 6.937640 8.068124 8.676155 5.463869 4.697082 3.699782 2.473648 0.000000 6.123334 9.146745 10.710181 6.976065 4.786793 2.145346 8.197607 4.025385 4.524207 2.654779 3.363425 1.095376 10.336202 11.319977 6.622196 7.406806 8.029772 8.731911 4.720180 5.450367 2.469435 3.702714 1.760773 0.000000 6.104614 9.267037 10.991259 6.958030 4.768294 2.131162 8.329110 4.266340 4.263227 3.017330 3.012798 1.094498 10.542291 11.499160 6.747601 7.136636 8.384730 8.746976 5.092389 5.059349 3.139242 3.128716 1.779434 1.779266 0.000000 6.145117 2.621079 3.102289 4.833713 7.205566 9.618748 3.965908 8.396323 7.324010 9.528812 8.598973 10.982097 2.133327 1.092799 4.943613 4.682538 4.564180 4.202220 8.571338 6.628240 10.458154 8.906961 11.015526 11.562040 11.578503 0.000000 6.139478 2.621825 3.101440 4.834394 7.051673 9.271667 3.966137 8.129222 7.175374 9.176195 8.343026 10.569822 2.133220 1.092846 4.613823 5.016320 4.200107 4.565631 8.307379 6.599455 10.053092 8.664616 10.537560 11.034486 11.304030 1.797423 0.000000 6.856605 3.283703 2.546764 5.676636 7.970730 10.438619 4.479683 8.993010 8.300935 10.177920 9.572011 11.816794 2.128473 1.093838 5.755102 5.819932 4.700347 4.701311 9.000101 7.767724 11.007836 9.993679 11.899831 12.263951 12.496667 1.775481 1.775644 0.000000 2.5203224 0.2091538 0.1993018 -9.95846 -9.95657 -9.90371 -9.90304 -9.89923 -9.89904 -9.89887 -9.89835 -9.88356 -1.03899 -0.99517 -0.95744 -0.78700 -0.73672 -0.70372 -0.68403 -0.67606 -0.62233 -0.59065 -0.55663 -0.53061 -0.52185 -0.48647 -0.46752 -0.44836 -0.43400 -0.42732 -0.41621 -0.41579 -0.39528 -0.38535 -0.37988 -0.37627 -0.37127 -0.36055 -0.34141 -0.33938 -0.32171 -0.31620 -0.30982 -0.30745 -0.28579 -0.26658 -0.26127 -0.23323 -0.22868 -0.19090 -0.04157 -0.03629 -0.01956 0.04155 0.08034 0.09139 0.10135 0.10650 0.11064 0.11760 0.12874 0.13655 0.14672 0.14993 0.15350 0.16373 0.16529 0.17103 0.17342 0.18131 0.18404 0.19128 0.19974 0.20733 0.21531 0.22562 0.22911 0.23803 0.24519 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13217 0.85953 0.93382 0.88662 0.99214 1.18776 1.30599 0.15738 0.34766 0.45047 1.13230 0.85937 0.94823 0.86516 1.01456 1.19084 1.25723 0.14341 0.36908 0.44454 1.13250 0.85919 0.97647 0.84339 1.27776 1.09951 1.01765 0.42219 0.21909 0.37472 1.17430 0.81414 0.74428 0.60913 0.80990 0.83925 0.97990 0.04415 0.10936 0.19101 1.17436 0.81402 0.77656 0.25446 0.79190 0.95236 0.83188 -0.03379 -0.05840 0.14852 1.17434 0.81404 0.75824 0.34748 0.90023 0.91742 0.79343 -0.09271 -0.23432 0.15067 1.17428 0.81416 0.74686 0.59869 0.80457 0.84065 0.98925 0.03011 0.08205 0.21593 1.17432 0.81408 0.75030 0.52443 0.91513 0.93556 0.79600 0.05917 0.18272 0.22142 1.17428 0.81409 0.74901 0.51023 0.92920 0.91719 0.81398 0.07767 0.11176 0.26123 1.17436 0.81405 0.75313 0.52576 0.91465 0.92643 0.79124 0.13662 0.10067 0.24439 1.17435 0.81400 0.75036 0.54453 0.91110 0.93439 0.78779 0.09440 0.18026 0.22463 1.17415 0.81430 0.72558 0.71363 0.89374 0.93426 0.92704 0.15784 0.24230 0.22871 1.17458 0.81406 0.81285 0.18569 0.82499 0.90924 0.73311 0.06523 0.05393 0.15073 1.17413 0.81430 0.72860 0.70215 0.91741 0.90581 0.94145 0.18675 0.17887 0.21020 0.51605 0.26392 0.52016 0.25962 0.51430 0.24859 0.51487 0.24536 0.51614 0.23172 0.52098 0.22888 0.52023 0.23890 0.52087 0.24183 0.51450 0.26247 0.51423 0.26304 0.51254 0.25157 0.50786 0.24594 0.50782 0.24608 0.50808 0.24558 -1.1105 2.8570 -0.2315 3.0740 -79.1389 -81.7706 -83.6232 11.1156 3.2119 1.4682 2.3720 -0.2597 -2.1123 11.1156 3.2119 1.4682 -40.9610 -7.0604 3.4868 -21.5257 60.6889 -4.1661 14.1405 -1.1618 0.3467 -11.1467 -6059.8590 -495.7018 -201.4096 340.4743 44.9379 0.8312 5.4230 -14.9950 -2.8841 -1146.2399 -1068.9710 -119.1549 -16.4630 6.7733 3.3706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:12,14,10,11,8,9,7,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1/rA:28OOO1CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1;s1;;s2s4;s5;s5;s6s8;s6s9;s6;s2s3;s13;s4;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660508 0.000000 5.043351 2.329693 0.000000 1.466954 2.389772 4.224270 0.000000 1.409513 4.836895 6.420596 2.456674 0.000000 4.258725 7.534194 9.261213 5.158609 2.852295 0.000000 2.377568 1.487770 2.740535 1.526252 3.707096 6.531088 0.000000 2.389212 6.039777 7.348452 3.729657 1.416429 2.468341 4.755308 0.000000 2.499073 5.179564 7.106869 2.886812 1.414214 2.473231 4.379468 2.452013 0.000000 3.690194 7.269469 8.711983 4.897116 2.441605 1.422685 6.066514 1.406582 2.822355 0.000000 3.765586 6.585992 8.518363 4.301729 2.441293 1.414376 5.785731 2.814787 1.415850 2.427738 0.000000 5.777547 9.012190 10.777539 6.651036 4.371710 1.519436 8.044408 3.858545 3.869887 2.558436 2.560681 0.000000 4.817154 1.404245 1.249603 3.702545 6.095801 8.859762 2.449834 7.202154 6.550822 8.495233 7.963106 10.353387 0.000000 6.051648 2.394725 2.475125 4.765539 7.221136 9.863735 3.774271 8.434006 7.450673 9.658567 8.828704 11.315797 1.512673 0.000000 2.128656 2.638458 4.633499 1.108207 2.764787 5.189979 2.178981 4.084350 2.853584 5.109842 4.206697 6.624444 3.968698 4.840167 0.000000 2.128413 2.636291 4.638566 1.108210 2.764236 5.189033 2.178990 4.082612 2.854205 5.108066 4.206674 6.624217 3.970621 4.839796 1.804310 0.000000 2.653365 2.131432 2.709012 2.190920 3.996213 6.805506 1.103483 4.873563 4.817359 6.217534 6.180143 8.313776 2.728959 4.119494 2.534871 3.108652 0.000000 2.650779 2.131401 2.719268 2.190538 3.993772 6.802899 1.103527 4.869331 4.816646 6.213538 6.178905 8.311748 2.734441 4.122241 3.108411 2.535836 1.792905 0.000000 2.567625 6.149962 7.124790 4.030803 2.166953 3.466107 4.740212 1.094494 3.434630 2.187561 3.909135 4.744793 7.166663 8.509233 4.517448 4.515045 4.713869 4.708216 0.000000 2.792201 4.607591 6.728115 2.584434 2.193180 3.453492 4.102856 3.452739 1.094256 3.916409 2.172974 4.733096 6.010282 6.739099 2.359339 2.361201 4.661492 4.662199 4.348246 0.000000 4.552631 8.195463 9.482796 5.857151 3.431222 2.181935 6.918182 2.163964 3.919361 1.097047 3.425283 2.761508 9.365860 10.590181 6.111354 6.109018 6.990109 6.985223 2.512151 5.013450 0.000000 4.660146 7.086413 9.161129 4.950017 3.429714 2.173429 6.472327 3.911543 2.169221 3.425891 1.096798 2.767363 8.487456 9.203373 4.722020 4.722423 6.928795 6.928323 5.005829 2.481549 4.337950 0.000000 6.288726 9.253115 11.168925 6.963495 4.888223 2.180084 8.430096 4.647564 4.082835 3.476630 2.668831 1.103707 10.631781 11.474193 6.839440 6.830380 8.772101 8.763653 5.622024 4.749869 3.831750 2.413634 0.000000 6.254894 9.561308 11.254093 7.198860 4.883053 2.182226 8.546141 4.225392 4.510688 2.897535 3.283381 1.106676 10.879062 11.877974 7.088377 7.315487 8.685272 8.868435 5.001555 5.397550 2.847995 3.519365 1.783820 0.000000 6.255923 9.575033 11.261986 7.210374 4.884964 2.182266 8.553123 4.208584 4.529362 2.871445 3.307253 1.106418 10.891808 11.895804 7.327408 7.109469 8.869910 8.689825 4.975620 5.424426 2.798906 3.557961 1.784111 1.779418 0.000000 6.208289 2.663900 3.179613 4.866333 7.286989 9.825991 4.072288 8.546919 7.393413 9.713810 8.733326 11.243461 2.158004 1.103756 5.020291 4.685559 4.662811 4.306110 8.701659 6.617616 10.676123 9.034710 11.338450 11.891406 11.776978 0.000000 6.198872 2.655713 3.186002 4.853035 7.274221 9.809970 4.067019 8.537486 7.374905 9.702257 8.714057 11.225970 2.158470 1.103642 4.672531 4.999865 4.306204 4.660326 8.696451 6.595616 10.666628 9.012395 11.323753 11.738254 11.891316 1.777942 0.000000 6.935578 3.338589 2.634515 5.728011 8.168302 10.867292 4.587228 9.324674 8.481542 10.591436 9.872057 12.335613 2.147772 1.099189 5.843309 5.847732 4.800410 4.808764 9.314012 7.805981 11.488194 10.277806 12.527245 12.881313 12.899459 1.801654 1.802197 0.000000 2.9003798 0.1958858 0.1843568 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= 162 162 162 162 163 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5411 LenP2D= 17884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.49D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.092192344595 -652.094032432562 -0.001840087966 -652.279929084313 -0.185896651752 -652.163764046562 0.116165037751 -652.369692104934 -0.205928058371 -652.387302222745 -0.017610117811 -652.388712955270 -0.001410732526 -652.388858634283 -0.000145679012 -652.388869170379 -0.000010536097 -652.388888103211 -0.000018932832 -652.388887762711 0.000000340500 -652.388888396980 -0.000000634269 -652.388888404902 -0.000000007922 -652.388888418841 -0.000000013939 -652.388888419620 -0.000000000779 -652.388888419657 -0.000000000037 -652.388888419667 -0.000000000010 -652.388888420 17 6.502365008359e+02 -3.176798690191e+03 1.047412034456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.36896345e-01 1.12404580e+00 -9.10690356e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022854208 -0.033173740 0.000756099 -0.004653412 0.023838955 0.002345658 0.000158431 -0.042246480 -0.001607054 0.015640736 0.019165293 0.000614243 -0.012514335 0.011007843 -0.001668585 -0.014154271 0.006365608 -0.006057269 -0.021791200 -0.030219437 0.006483636 0.001436420 -0.016958284 -0.000730380 -0.004339741 0.016827404 0.003888437 0.004341168 -0.006805806 0.001579731 0.004268806 0.002793785 0.002297514 -0.007033580 0.002707851 -0.005063143 0.021330325 0.031659397 -0.003291301 0.007144940 -0.000302076 -0.001592150 -0.005034924 0.004241745 -0.004142964 0.001982661 0.006106624 0.005943813 -0.000603453 -0.004689375 -0.003970454 0.002208184 -0.005447867 0.003039470 0.004806087 -0.004608610 0.000091818 0.006278388 0.001830248 0.001869699 -0.004403500 -0.003302832 -0.002606728 -0.003017071 0.005498377 -0.000120667 -0.002404499 0.006078590 -0.000014213 -0.004369145 -0.003967202 -0.002702470 -0.008014893 0.000488173 0.004175837 -0.001244959 0.007506123 0.003310236 -0.002339598 0.007690904 -0.001988551 0.003468226 -0.002085211 -0.000840263 0.042246480 0.010704125 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.406241135018 -652.406288808643 -0.000047673625 -652.406303842081 -0.000015033438 -652.406303845750 -0.000000003670 -652.406303935125 -0.000000089374 -652.406303987363 -0.000000052238 -652.406303995531 -0.000000008168 -652.406303995793 -0.000000000262 -652.406303995837 -0.000000000044 -652.406303995845 -0.000000000008 -652.406303996 10 6.492442872265e+02 -3.142594058716e+03 1.031043620226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -18.811987 -18.794506 -18.766424 -10.036204 -9.963058 -9.962979 -9.961926 -9.913576 -9.910465 -9.906291 -9.905082 -9.903798 -9.902417 -9.890786 -1.012990 -0.970825 -0.936004 -0.776916 -0.726796 -0.696585 -0.678681 -0.671762 -0.615670 -0.585005 -0.548307 -0.527604 -0.514703 -0.475148 -0.457233 -0.444084 -0.427688 -0.417541 -0.415274 -0.409472 -0.390472 -0.376760 -0.374985 -0.371319 -0.368935 -0.361510 -0.339839 -0.334847 -0.320571 -0.318318 -0.312375 -0.306773 -0.283316 -0.268938 -0.263151 -0.232754 -0.225929 -0.189567 -0.050701 -0.037988 -0.023183 0.019812 0.077503 0.085938 0.095287 0.100001 0.102589 0.110092 0.112738 0.129730 0.138813 0.151876 0.152231 0.153561 0.157163 0.160006 0.168714 0.171687 0.181987 0.183036 0.186954 0.197712 0.211348 0.218031 0.226036 0.234148 0.247669 0.259699 0.263378 0.263917 0.268962 0.270064 0.294668 0.300703 0.310643 0.315663 0.325408 0.339300 0.352208 0.355444 0.367122 0.373771 0.374320 0.388129 0.395901 0.396125 0.408201 0.420412 0.431922 0.444669 0.445952 0.464876 0.476094 0.493087 0.505818 0.510875 0.525403 0.555805 0.605344 0.618802 0.633675 0.645477 0.659998 0.669694 0.685517 0.726427 0.771100 0.810941 0.828589 0.837126 0.848532 0.861548 0.871596 0.893989 0.910312 0.922124 0.951674 0.966389 0.989180 1.005192 1.032235 1.040020 1.046292 1.060169 1.067577 1.078556 1.090400 1.103767 1.121790 1.161505 1.184927 1.262463 1.271724 1.278695 1.334258 1.340107 1.466767 1.624837 1.691048 1.797383 22.286521 22.358837 22.485866 22.530029 22.574516 22.590676 22.607202 22.612897 22.656886 22.701552 22.781435 41.487346 41.512671 41.560745 29.116117 29.116206 29.117221 15.958375 15.958013 15.957121 15.957964 15.954921 15.956609 15.954819 15.955047 15.955273 15.954613 15.956277 2.486079 2.523897 2.819983 1.525333 1.621433 1.579669 1.583435 1.587770 1.643922 1.629678 1.520173 1.518510 1.607046 1.616190 1.079691 1.484774 1.526689 1.203326 1.467868 1.764619 1.377618 1.171195 1.243921 1.537392 0.994886 1.408743 1.303366 1.405956 1.284624 1.680806 2.043532 1.576494 1.911567 1.534626 2.268827 2.443574 1.131610 1.644748 2.262909 1.364383 1.595014 2.335967 1.292934 1.359864 1.328160 1.706655 1.422168 1.300959 1.238141 1.278837 1.194624 1.301854 1.318450 1.520573 1.249359 1.673996 1.885398 1.191741 1.302479 1.028185 1.700549 0.910801 2.053718 1.740916 1.171409 1.113324 1.365124 1.288242 1.114930 1.478478 1.126110 1.377999 1.468132 1.698955 1.277191 1.582794 1.558283 1.335075 1.929167 1.795621 2.468716 2.211306 1.333658 2.150571 1.524299 1.501835 2.337412 1.779121 1.460359 2.223790 2.594880 1.475392 2.775408 2.236024 1.479112 2.795718 2.379015 1.922751 2.353190 3.063258 2.890842 2.618045 1.970354 2.113960 2.703230 2.363107 2.317229 2.798036 2.764258 2.703729 2.685212 2.958722 2.890329 3.117602 2.805897 2.833907 2.885192 2.992937 2.950210 2.894941 2.926972 2.529906 2.967730 2.506565 2.710632 2.495530 2.698734 2.692011 2.754110 2.704142 2.849643 2.757108 2.598721 2.681332 3.065419 2.722499 2.986105 5.094596 5.087924 5.366313 57.409190 57.405022 57.407898 57.409146 57.408255 57.384333 57.388170 57.397457 57.383874 57.396293 57.382165 105.849819 105.845676 105.841882 6.492442872265D+02 PT2826.100S 2017-06-11T13:31:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.253532 -0.224721 -0.222458 -0.315408 0.348109 0.471192 -0.296554 -0.373121 -0.358637 -0.381304 -0.415817 -0.811547 0.275589 -0.759676 0.220024 0.220215 0.237112 0.239769 0.252145 0.250148 0.240870 0.237294 0.223033 0.222732 0.235888 0.246203 0.246108 0.246344 0.00000 -9.96298 -9.96193 -9.91358 -9.91046 -9.90629 -9.90508 -9.90380 -9.90242 -9.89079 -1.01299 -0.97083 -0.93600 -0.77692 -0.72680 -0.69658 -0.67868 -0.67176 -0.61567 -0.58500 -0.54831 -0.52760 -0.51470 -0.47515 -0.45723 -0.44408 -0.42769 -0.41754 -0.41527 -0.40947 -0.39047 -0.37676 -0.37498 -0.37132 -0.36893 -0.36151 -0.33984 -0.33485 -0.32057 -0.31832 -0.31237 -0.30677 -0.28332 -0.26894 -0.26315 -0.23275 -0.22593 -0.18957 -0.05070 -0.03799 -0.02318 0.01981 0.07750 0.08594 0.09529 0.10000 0.10259 0.11009 0.11274 0.12973 0.13881 0.15188 0.15223 0.15356 0.15716 0.16001 0.16871 0.17169 0.18199 0.18304 0.18695 0.19771 0.21135 0.21803 0.22604 0.23415 0.24767 0.25970 0.26338 0.26392 0.26896 0.27006 0.29467 0.30070 0.31064 0.31566 0.32541 0.33930 0.35221 0.35544 0.36712 0.37377 0.37432 0.38813 0.39590 0.39612 0.40820 0.42041 0.43192 0.44467 0.44595 0.46488 0.47609 0.49309 0.50582 0.51087 0.52540 0.55581 0.60534 0.61880 0.63367 0.64548 0.66000 0.66969 0.68552 0.72643 0.77110 0.81094 0.82859 0.83713 0.84853 0.86155 0.87160 0.89399 0.91031 0.92212 0.95167 0.96639 0.98918 1.00519 1.03223 1.04002 1.04629 1.06017 1.06758 1.07856 1.09040 1.10377 1.12179 1.16151 1.18493 1.26246 1.27172 1.27869 1.33426 1.34011 1.46677 1.62484 1.69105 1.79738 22.28652 22.35884 22.48587 22.53003 22.57452 22.59068 22.60720 22.61290 22.65689 22.70155 22.78143 41.48735 41.51267 41.56075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13232 0.85937 0.94282 0.90914 0.96671 1.14675 1.31856 0.18173 0.35053 0.46892 1.13242 0.85930 0.95218 0.89152 0.98538 1.16620 1.26207 0.16502 0.38317 0.46959 1.13255 0.85915 0.97808 0.85799 1.29596 1.07104 1.00626 0.43756 0.22139 0.38063 1.17438 0.81414 0.74578 0.62482 0.78477 0.83395 0.97674 0.04660 0.10265 0.19410 1.17446 0.81406 0.77620 0.30087 0.76780 0.94680 0.81665 -0.06661 -0.08113 0.20050 1.17440 0.81409 0.75594 0.38541 0.89762 0.90878 0.77142 -0.11853 -0.24105 0.21117 1.17441 0.81412 0.74815 0.62945 0.76763 0.82648 0.99221 0.03636 0.08088 0.22260 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-0.292289 -0.373627 -0.336670 -0.330453 -0.422453 -0.808072 0.295721 -0.746870 0.219188 0.219334 0.244704 0.244555 0.248593 0.245258 0.230573 0.227426 0.222844 0.229564 0.228514 0.248739 0.248622 0.247851 0.00000 -3.64100925e-01 1.14129441e+00 3.81342786e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9255 2.9009 0.0969 3.0465 -76.2584 -81.1258 -84.7214 12.9130 0.7725 0.0657 4.4435 -0.4240 -4.0195 12.9130 0.7725 0.0657 -46.7585 -6.3980 19.0523 -21.5619 68.1785 7.1162 17.0070 -3.7500 5.7475 -1.2023 -6394.4339 -509.7236 -116.8213 422.6902 -25.1219 8.0182 -5.5831 -56.6232 -6.9911 -1225.8100 -1159.8164 -113.2854 -1.5688 -16.2942 1.1768 0 -652.406304 6.025E-9 7.663E-6 3.3036112,-0.3151986,-2.9884126,9.600527,0.5743368,0.0488474 C01 [X(C11H14O3)] -0.3641009 1.1412944 0.0381343 @ -0.000016661 0.000005962 -0.000003884 0.000012502 0.000008747 -0.000023081 -0.000001672 -0.000000299 0.000002885 0.000003668 -0.000001412 0.000003751 0.000019686 0.000003279 -0.000000792 0.000006386 0.000029243 -0.000008616 -0.000014617 -0.000018142 0.000013460 -0.000017787 0.000004327 0.000007843 0.000009403 -0.000005281 -0.000000053 0.000007667 -0.000003700 -0.000002927 -0.000011836 -0.000001488 -0.000000139 -0.000002977 0.000008971 0.000005011 -0.000005263 -0.000013770 0.000012431 0.000001067 -0.000001336 -0.000001410 0.000002842 -0.000000177 0.000000847 -0.000002176 -0.000003043 0.000000335 -0.000004755 0.000002567 -0.000003834 0.000006462 -0.000004002 -0.000004193 -0.000004088 0.000000520 -0.000001492 0.000000833 0.000002001 0.000002387 -0.000002548 -0.000000417 -0.000001579 0.000003308 0.000000935 -0.000000885 0.000006244 0.000003375 -0.000001168 0.000002035 0.000000552 -0.000000338 -0.000002941 0.000004777 -0.000000610 0.000002996 -0.000008351 0.000002983 0.000000979 -0.000005983 0.000002762 0.000001242 -0.000007855 0.000000305 180.11589999999995 AuxInfo=1/0/N:12,14,10,11,8,9,7,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1/rA:28OOO1CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1;s1;;s2s4;s5;s5;s6s8;s6s9;s6;s2s3;s13;s4;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000081258 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:12,14,10,11,8,9,7,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1/rA:28OOO1CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1;s1;;s2s4;s5;s5;s6s8;s6s9;s6;s2s3;s13;s4;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22350.inp" -scrdir="/scratch/" chk=000081258-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 000081258 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000027 0.000010 0.037083 0.010392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.207400e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.8998571535 168 392 168 52 52 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:12,14,10,11,8,9,7,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1/rA:28OOO1CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1;s1;;s2s4;s5;s5;s6s8;s6s9;s6;s2s3;s13;s4;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660507 0.000000 5.043351 2.329693 0.000000 1.466953 2.389772 4.224271 0.000000 1.409513 4.836895 6.420596 2.456674 0.000000 4.258725 7.534193 9.261213 5.158609 2.852295 0.000000 2.377568 1.487770 2.740535 1.526253 3.707097 6.531089 0.000000 2.389212 6.039777 7.348452 3.729656 1.416429 2.468341 4.755308 0.000000 2.499073 5.179564 7.106869 2.886812 1.414213 2.473231 4.379468 2.452013 0.000000 3.690195 7.269470 8.711983 4.897116 2.441606 1.422686 6.066514 1.406582 2.822356 0.000000 3.765586 6.585993 8.518364 4.301729 2.441293 1.414375 5.785731 2.814786 1.415850 2.427739 0.000000 5.777546 9.012190 10.777539 6.651036 4.371709 1.519436 8.044407 3.858544 3.869887 2.558436 2.560680 0.000000 4.817154 1.404245 1.249604 3.702546 6.095801 8.859762 2.449834 7.202154 6.550822 8.495233 7.963107 10.353386 0.000000 6.051648 2.394725 2.475125 4.765540 7.221137 9.863734 3.774271 8.434006 7.450673 9.658568 8.828704 11.315796 1.512673 0.000000 2.128656 2.638458 4.633500 1.108207 2.764788 5.189979 2.178981 4.084350 2.853584 5.109843 4.206697 6.624444 3.968698 4.840167 0.000000 2.128413 2.636291 4.638567 1.108210 2.764236 5.189033 2.178990 4.082613 2.854205 5.108067 4.206674 6.624217 3.970621 4.839796 1.804309 0.000000 2.653365 2.131431 2.709012 2.190920 3.996214 6.805506 1.103484 4.873564 4.817359 6.217535 6.180143 8.313775 2.728959 4.119494 2.534871 3.108652 0.000000 2.650779 2.131401 2.719268 2.190538 3.993773 6.802899 1.103527 4.869332 4.816646 6.213538 6.178905 8.311747 2.734441 4.122240 3.108411 2.535836 1.792906 0.000000 2.567625 6.149961 7.124790 4.030803 2.166952 3.466107 4.740212 1.094495 3.434630 2.187561 3.909135 4.744793 7.166663 8.509233 4.517448 4.515045 4.713868 4.708216 0.000000 2.792201 4.607591 6.728115 2.584433 2.193179 3.453492 4.102856 3.452739 1.094256 3.916410 2.172975 4.733096 6.010281 6.739098 2.359339 2.361201 4.661492 4.662199 4.348246 0.000000 4.552632 8.195464 9.482796 5.857151 3.431222 2.181936 6.918183 2.163964 3.919361 1.097047 3.425283 2.761508 9.365860 10.590181 6.111355 6.109018 6.990109 6.985223 2.512152 5.013450 0.000000 4.660145 7.086412 9.161129 4.950016 3.429713 2.173428 6.472326 3.911542 2.169220 3.425891 1.096797 2.767363 8.487455 9.203372 4.722019 4.722423 6.928795 6.928322 5.005828 2.481549 4.337950 0.000000 6.288725 9.253114 11.168925 6.963494 4.888222 2.180084 8.430095 4.647563 4.082835 3.476629 2.668831 1.103707 10.631780 11.474193 6.839440 6.830380 8.772100 8.763653 5.622024 4.749869 3.831750 2.413634 0.000000 6.254894 9.561308 11.254093 7.198859 4.883053 2.182226 8.546142 4.225392 4.510688 2.897535 3.283380 1.106676 10.879062 11.877974 7.088377 7.315487 8.685271 8.868435 5.001555 5.397550 2.847995 3.519364 1.783819 0.000000 6.255923 9.575033 11.261986 7.210373 4.884963 2.182265 8.553123 4.208583 4.529361 2.871444 3.307253 1.106418 10.891808 11.895803 7.327407 7.109469 8.869910 8.689825 4.975620 5.424426 2.798906 3.557960 1.784111 1.779417 0.000000 6.208288 2.663900 3.179612 4.866333 7.286989 9.825991 4.072287 8.546919 7.393413 9.713810 8.733326 11.243461 2.158004 1.103755 5.020291 4.685559 4.662811 4.306110 8.701659 6.617616 10.676123 9.034710 11.338450 11.891406 11.776978 0.000000 6.198872 2.655714 3.186002 4.853035 7.274221 9.809970 4.067018 8.537486 7.374905 9.702257 8.714057 11.225970 2.158470 1.103642 4.672531 4.999866 4.306204 4.660326 8.696451 6.595616 10.666629 9.012395 11.323753 11.738254 11.891316 1.777942 0.000000 6.935578 3.338588 2.634515 5.728011 8.168302 10.867291 4.587228 9.324674 8.481542 10.591436 9.872057 12.335613 2.147771 1.099189 5.843309 5.847732 4.800410 4.808764 9.314012 7.805981 11.488194 10.277806 12.527245 12.881313 12.899459 1.801653 1.802197 0.000000 C11H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:12,14,10,11,8,9,7,4,6,13,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1/rA:28OOO1CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1;s1;;s2s4;s5;s5;s6s8;s6s9;s6;s2s3;s13;s4;s4;s7;s7;s8;s9;s10;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9003801 0.1958858 0.1843568 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5411 LenP2D= 17884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.49D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.124919356113 -652.092623450431 0.032295905682 -652.287050324517 -0.194426874086 -652.161813934458 0.125236390059 -652.381825505403 -0.220011570946 -652.404225724489 -0.022400219085 -652.405990248973 -0.001764524484 -652.406277069766 -0.000286820793 -652.406292765029 -0.000015695263 -652.406294527731 -0.000001762702 -652.406305038235 -0.000010510504 -652.406304984261 0.000000053974 -652.406305151963 -0.000000167702 -652.406305182971 -0.000000031008 -652.406305197470 -0.000000014499 -652.406305198354 -0.000000000884 -652.406305198392 -0.000000000038 -652.406305198398 -0.000000000006 -652.406305198 18 6.492442913116e+02 -3.142594081904e+03 1.031043628240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191979. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.80D+02 1.09D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.02D+02 2.54D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 3.21D-01 6.68D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.13D-04 1.30D-03. 56 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.36D-08 1.12D-05. 6 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 9.62D-13 1.12D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 4.86D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 400 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.779 0.754 125.098 -0.012 -0.033 70.813 292.455 14.243 260.280 0.074 -0.008 108.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1033.200S 2017-06-11T13:36:23.000+02:00 -18.81199 -18.79451 -18.76642 -10.03620 -9.96306 -9.96298 -9.96193 -9.91358 -9.91047 -9.90629 -9.90508 -9.90380 -9.90242 -9.89079 -1.01299 -0.97083 -0.93600 -0.77692 -0.72680 -0.69658 -0.67868 -0.67176 -0.61567 -0.58500 -0.54831 -0.52760 -0.51470 -0.47515 -0.45723 -0.44408 -0.42769 -0.41754 -0.41527 -0.40947 -0.39047 -0.37676 -0.37498 -0.37132 -0.36893 -0.36151 -0.33984 -0.33485 -0.32057 -0.31832 -0.31237 -0.30677 -0.28332 -0.26894 -0.26315 -0.23275 -0.22593 -0.18957 -0.05070 -0.03799 -0.02318 0.01981 0.07750 0.08594 0.09529 0.10000 0.10259 0.11009 0.11274 0.12973 0.13881 0.15188 0.15223 0.15356 0.15716 0.16001 0.16871 0.17169 0.18199 0.18303 0.18695 0.19771 0.21135 0.21803 0.22604 0.23415 0.24766 0.25970 0.26338 0.26392 0.26897 0.27006 0.29467 0.30070 0.31063 0.31566 0.32541 0.33930 0.35221 0.35544 0.36712 0.37377 0.37433 0.38813 0.39590 0.39612 0.40820 0.42040 0.43192 0.44467 0.44595 0.46488 0.47609 0.49309 0.50582 0.51087 0.52540 0.55580 0.60535 0.61880 0.63367 0.64548 0.66000 0.66970 0.68552 0.72643 0.77110 0.81094 0.82859 0.83713 0.84853 0.86155 0.87160 0.89399 0.91031 0.92212 0.95167 0.96639 0.98918 1.00519 1.03224 1.04002 1.04629 1.06017 1.06757 1.07856 1.09040 1.10377 1.12178 1.16150 1.18493 1.26246 1.27172 1.27869 1.33426 1.34010 1.46676 1.62484 1.69105 1.79739 22.28652 22.35884 22.48587 22.53003 22.57452 22.59068 22.60720 22.61290 22.65689 22.70155 22.78143 41.48735 41.51267 41.56075 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.276844 -0.266831 -0.240594 -0.297933 0.350398 0.440750 -0.292282 -0.373634 -0.336663 -0.330449 -0.422464 -0.808069 0.295722 -0.746865 0.219184 0.219332 0.244706 0.244548 0.248599 0.245255 0.230572 0.227433 0.222843 0.229564 0.228513 0.248732 0.248625 0.247850 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 O O O C C C C C C C C C C C -0.276844 -0.266831 -0.240594 0.140583 0.350398 0.440750 0.196973 -0.125035 -0.091408 -0.099877 -0.195031 -0.127148 0.295722 -0.001658 0.00000 -3.60277228e-01 -1.14314039e+00 -3.68794442e-03 1.95778932e+02 7.53864492e-01 1.25097709e+02 -1.24619110e-02 -3.33061579e-02 7.08134936e+01 -42.4534 -4.7666 -0.0004 -0.0002 0.0007 5.7501 8.9725 22.1929 30.6537 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.4482 21.9087 30.5574 38.8750 53.2311 64.9087 130.3933 149.4770 151.8926 186.7284 211.3255 286.7160 329.2903 351.1820 404.6957 414.2806 473.7315 507.1397 523.2441 563.6568 618.9207 634.6678 710.4106 728.5191 805.0809 808.6862 828.4836 833.3048 846.6871 931.4416 952.6844 963.5873 981.9478 1000.6784 1006.8690 1009.5163 1042.1973 1046.9365 1106.1134 1110.1099 1120.9408 1176.2352 1181.5896 1200.6962 1218.8322 1227.8656 1260.8320 1306.1647 1320.2669 1370.9126 1381.6992 1397.1221 1399.8808 1414.9896 1453.1601 1454.4716 1469.8677 1476.4511 1477.1212 1488.5869 1504.5775 1588.5527 1626.4618 1658.6837 2970.5930 2973.7654 3008.5107 3028.0528 3032.4780 3050.5369 3081.2140 3096.6546 3101.3828 3122.1279 3124.3032 3144.5307 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