Gaussian 09 GINC-KIMIK2064 CBGUSER 000267292 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 214.1618999999999 0 1 AuxInfo=1/0/N:14,10,16,12,11,7,17,13,15,9,6,8,4,2,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:28N2N2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s1;s6;s3s4s6;s2;s7;s9;s10;s1s12;s11;s5s9;s14;s2s16;s7;s10;s11;s12;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23377.inp" -scrdir="/scratch/" chk=000267292.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000267292 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 4 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 6 13 9 17 5 8 8 27 28 15 7 8 10 18 11 15 12 19 14 20 13 21 22 16 23 24 17 25 26 1.3662 1.3542 1.368 1.3542 1.3772 1.3265 1.3988 1.0135 1.0137 1.3053 1.4048 1.5034 1.3997 1.0924 1.408 1.4842 1.3957 1.0907 1.3978 1.09 1.4075 1.0877 1.0968 1.3964 1.09 1.1042 1.407 1.0866 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 5 8 8 27 3 1 1 7 6 6 10 3 3 4 2 2 11 7 7 12 9 9 14 10 10 13 1 1 12 11 11 16 5 5 9 14 14 17 2 2 16 1 2 3 4 4 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 13 17 8 27 28 28 15 7 8 8 10 18 18 4 6 6 11 15 15 12 19 19 14 20 20 13 21 21 12 22 22 16 23 23 9 24 24 17 25 25 16 26 26 117.9797 118.1701 117.963 117.3674 118.1398 114.1656 115.9456 122.7322 115.8184 121.4455 118.3802 120.2998 121.3141 127.5616 115.3772 116.7303 122.205 114.4585 123.3342 119.5381 119.986 120.4757 118.7173 120.0594 121.2233 118.6742 120.9745 120.3512 122.6951 115.9868 121.318 119.5432 120.0862 120.3706 118.3528 126.4731 115.1705 118.5331 121.0197 120.4472 122.8305 115.9277 121.2418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 17 17 9 9 8 5 5 27 27 28 28 3 3 1 1 8 8 1 1 7 7 6 6 18 18 2 2 15 15 2 2 11 11 7 7 19 19 9 9 20 20 10 10 21 21 11 11 23 23 14 14 25 25 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 6 6 13 13 9 9 17 17 5 8 8 8 8 8 8 15 15 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 7 8 12 22 11 15 16 26 15 4 6 3 6 3 6 9 24 10 18 10 18 3 4 3 4 12 19 12 19 14 20 14 20 5 24 5 24 13 21 13 21 16 23 16 23 1 22 1 22 17 25 17 25 2 26 2 26 -0.2262 179.0706 0.1774 -179.75 0.3347 179.803 -0.2331 179.8353 159.4583 -13.4376 173.4383 21.4321 -165.524 164.525 -22.4311 176.2519 -4.473 0.1495 179.2779 -179.1084 0.0199 -147.6574 38.4421 31.6492 -142.2513 -0.019 179.8409 -179.1381 0.7218 -0.2264 179.7972 -179.6471 0.3765 164.2259 -15.13 -16.3125 164.3315 -0.026 179.8743 -179.8852 0.015 0.0087 179.9749 179.9848 -0.049 -0.0549 179.8687 -179.9558 -0.0322 0.0874 -179.9888 -179.8787 0.0451 0.0255 179.9535 -179.8988 0.0292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 168 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= 7750 NPrTT= 40293 LenC2= 6487 LenP2D= 21343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.82D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00715 0.00881 0.01382 0.01609 0.01661 0.01673 0.01742 0.01811 0.02013 0.02026 0.02047 0.02048 0.02056 0.02064 0.02085 0.02086 0.02099 0.02110 0.02125 0.02128 0.02183 0.02199 0.02454 0.02728 0.03283 0.12397 0.15970 0.15995 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16025 0.16057 0.21971 0.21995 0.22016 0.22405 0.22429 0.24381 0.24469 0.24608 0.24948 0.25063 0.25180 0.25872 0.30902 0.32039 0.33269 0.33894 0.34044 0.34068 0.34537 0.34737 0.34813 0.34839 0.35103 0.35275 0.41011 0.41196 0.43721 0.43957 0.44383 0.44634 0.44960 0.45249 0.45678 0.45830 0.46448 0.49633 0.50502 0.51244 0.52963 0.53483 0.62166 0.66452 RFO step: Lambda=-3.61324596D-07. 1 2 3 0.00335391 0.00000591 0.00000000 0.00000205 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.59389 2.57315 2.60543 2.57413 2.68057 2.54209 2.57886 1.92565 1.93009 2.49337 2.67668 2.81530 2.66413 2.06513 2.69295 2.77393 2.67570 2.06910 2.65956 2.06660 2.67166 2.06788 2.07059 2.67763 2.07000 2.08148 2.67327 2.06837 2.07193 2.05751 2.05511 1.93869 2.05802 2.05448 2.17067 1.97393 2.14521 2.01658 2.12140 2.06717 2.07027 2.14575 2.20055 2.05584 2.02680 2.13297 2.00672 2.14349 2.07974 2.10088 2.10256 2.07722 2.07511 2.13086 2.06958 2.11726 2.09634 2.14716 2.02525 2.11077 2.07839 2.10273 2.10206 2.12258 2.12725 2.03335 2.06539 2.11817 2.09963 2.15729 2.01897 2.10693 0.00084 -3.14054 -0.00097 -3.14157 0.00098 -3.14111 -0.00022 3.14151 -3.14155 0.00051 3.14125 -0.00262 3.13982 -3.13854 0.00390 -3.14114 0.00146 -0.00032 -3.14131 3.14104 0.00005 3.14109 -0.00127 -0.00029 3.14053 -0.00009 -3.14148 3.14087 -0.00052 -0.00108 3.14037 3.14105 -0.00069 3.13964 -0.00291 -0.00245 3.13818 -0.00002 3.14159 3.14137 -0.00021 0.00038 3.14139 -3.14105 -0.00005 0.00057 3.14113 -3.14104 -0.00048 0.00033 3.14142 -3.14068 0.00041 -0.00043 3.14102 -3.14153 -0.00008 0.00000 -0.00003 0.00008 -0.00001 -0.00008 -0.00008 -0.00010 -0.00004 0.00003 0.00000 0.00003 0.00000 0.00004 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00005 0.00000 0.00004 0.00001 0.00000 0.00004 0.00002 0.00001 0.00005 0.00002 0.00000 -0.00002 -0.00001 -0.00006 0.00005 -0.00003 -0.00002 -0.00004 0.00001 0.00004 -0.00006 0.00001 0.00000 -0.00002 0.00003 0.00004 -0.00006 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00010 -0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00004 0.00008 0.00005 0.00002 -0.00003 -0.00007 0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 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 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00008 -0.00005 -0.00002 0.00007 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00009 0.00002 -0.00005 0.00000 0.00000 0.00001 0.00000 -0.00013 -0.00007 0.00001 0.00006 -0.00002 0.00008 -0.00001 -0.00001 -0.00015 -0.00003 -0.00003 0.00007 0.00008 -0.00004 0.00004 -0.00013 -0.00006 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00021 -0.00007 -0.00021 -0.00008 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00004 -0.00004 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00004 0.00017 -0.00002 -0.00039 -0.00033 -0.00012 -0.00005 0.00019 -0.00013 0.00002 0.00011 0.00020 0.00000 -0.00001 0.00008 0.00009 0.00005 0.00024 0.00000 0.00013 0.00006 -0.00002 0.00009 0.00007 0.00003 0.00018 0.00007 0.00001 -0.00003 0.00002 0.00018 0.00067 0.00000 -0.00064 -0.00007 -0.00002 0.00036 -0.00034 0.00008 0.00012 -0.00020 0.00021 0.00018 -0.00039 -0.00002 -0.00002 0.00004 -0.00009 -0.00005 0.00013 0.00000 0.00009 -0.00009 -0.00005 0.00006 -0.00001 0.00011 -0.00004 -0.00007 0.00002 -0.00012 0.00010 0.00044 -0.00004 -0.00039 -0.00007 0.00006 0.00001 0.00005 0.00008 -0.00012 -0.00114 -0.00019 0.00126 0.00018 -0.00066 0.00019 0.00026 0.00007 -0.00116 0.00064 0.00264 0.00344 0.00147 -0.00173 -0.00370 0.00094 -0.00148 0.00052 0.00011 -0.00049 -0.00089 -0.00114 0.00066 -0.00021 0.00159 0.00002 0.00008 0.00044 0.00050 0.00070 0.00074 -0.00022 -0.00018 0.00079 0.00308 0.00164 0.00394 0.00009 0.00019 0.00003 0.00012 -0.00032 -0.00009 -0.00036 -0.00013 -0.00076 0.00037 -0.00086 0.00028 -0.00005 0.00010 -0.00028 -0.00012 0.00009 0.00029 -0.00007 0.00013 0.00005 -0.00004 0.00017 -0.00001 -0.00037 -0.00030 -0.00012 -0.00005 0.00018 -0.00012 0.00003 0.00009 0.00019 0.00000 0.00000 0.00005 0.00010 0.00005 0.00022 0.00000 0.00013 0.00006 -0.00002 0.00010 0.00007 0.00003 0.00017 0.00007 0.00001 -0.00004 0.00001 0.00010 0.00062 -0.00003 -0.00058 -0.00010 -0.00002 0.00034 -0.00033 0.00008 0.00011 -0.00019 0.00018 0.00018 -0.00036 -0.00002 -0.00001 0.00003 -0.00009 -0.00004 0.00013 0.00001 0.00008 -0.00008 -0.00005 0.00006 -0.00001 0.00011 -0.00004 -0.00007 0.00001 -0.00011 0.00010 0.00044 -0.00008 -0.00036 -0.00006 0.00006 0.00001 0.00005 0.00007 -0.00013 -0.00112 -0.00028 0.00129 0.00013 -0.00066 0.00019 0.00027 0.00007 -0.00129 0.00057 0.00265 0.00350 0.00145 -0.00165 -0.00370 0.00093 -0.00164 0.00048 0.00009 -0.00042 -0.00081 -0.00118 0.00070 -0.00034 0.00153 0.00004 0.00011 0.00045 0.00052 0.00069 0.00071 -0.00022 -0.00020 0.00058 0.00301 0.00143 0.00386 0.00011 0.00020 0.00004 0.00014 -0.00032 -0.00010 -0.00034 -0.00012 -0.00080 0.00041 -0.00089 0.00031 -0.00004 0.00011 -0.00026 -0.00011 0.00007 0.00028 -0.00007 0.00013 2.59394 2.57311 2.60561 2.57412 2.68020 2.54178 2.57874 1.92560 1.93027 2.49325 2.67671 2.81539 2.66432 2.06513 2.69295 2.77399 2.67580 2.06915 2.65979 2.06660 2.67179 2.06794 2.07058 2.67773 2.07007 2.08150 2.67344 2.06844 2.07194 2.05748 2.05513 1.93879 2.05863 2.05445 2.17010 1.97383 2.14519 2.01692 2.12107 2.06725 2.07037 2.14556 2.20073 2.05602 2.02643 2.13296 2.00671 2.14352 2.07965 2.10084 2.10270 2.07722 2.07518 2.13078 2.06953 2.11732 2.09633 2.14727 2.02521 2.11070 2.07840 2.10262 2.10217 2.12302 2.12717 2.03299 2.06532 2.11823 2.09964 2.15734 2.01905 2.10680 -0.00028 -3.14081 0.00032 -3.14143 0.00033 -3.14092 0.00005 3.14158 3.14035 0.00108 -3.13928 0.00088 3.14126 -3.14019 0.00019 -3.14022 -0.00018 0.00016 -3.14122 3.14062 -0.00076 3.13991 -0.00057 -0.00063 -3.14112 -0.00006 -3.14138 3.14132 -0.00001 -0.00038 3.14108 3.14083 -0.00089 3.14022 0.00010 -0.00102 -3.14114 0.00009 -3.14139 3.14141 -0.00007 0.00006 3.14129 -3.14140 -0.00017 -0.00023 3.14153 3.14125 -0.00017 0.00029 3.14153 -3.14094 0.00030 -0.00036 3.14130 3.14158 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000030 0.009464 0.003354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.782106e-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 R29 1 1 2 2 3 3 4 4 4 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 6 13 9 17 5 8 8 27 28 15 7 8 10 18 11 15 12 19 14 20 13 21 22 16 23 24 17 25 26 1.3726 1.3617 1.3787 1.3622 1.4185 1.3452 1.3647 1.019 1.0214 1.3194 1.4164 1.4898 1.4098 1.0928 1.425 1.4679 1.4159 1.0949 1.4074 1.0936 1.4138 1.0943 1.0957 1.4169 1.0954 1.1015 1.4146 1.0945 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 6 9 5 8 8 27 3 1 1 7 6 6 10 3 3 4 2 2 11 7 7 12 9 9 14 10 10 13 1 1 12 11 11 16 5 5 9 14 14 17 2 2 16 1 2 3 4 4 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 13 17 8 27 28 28 15 7 8 8 10 18 18 4 6 6 11 15 15 12 19 19 14 20 20 13 21 21 12 22 22 16 23 23 9 24 24 17 25 25 16 26 26 117.8868 117.7494 111.0788 117.9156 117.7131 124.3704 113.0976 122.9114 115.5414 121.5471 118.4401 118.6176 122.9423 126.082 117.7911 116.1268 122.2104 114.9766 122.813 119.1603 120.3717 120.468 119.0157 118.895 122.0893 118.5781 121.3103 120.1116 123.0232 116.0385 120.9383 119.083 120.4776 120.4394 121.6149 121.8826 116.5024 118.338 121.3622 120.2997 123.6034 115.6786 120.718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 13 6 6 17 17 9 9 8 5 5 27 27 28 28 3 3 1 1 8 8 1 1 7 7 6 6 18 18 2 2 15 15 2 2 11 11 7 7 19 19 9 9 20 20 10 10 21 21 11 11 23 23 14 14 25 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 6 6 13 13 9 9 17 17 5 8 8 8 8 8 8 15 15 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 7 8 12 22 11 15 16 26 15 4 6 3 6 3 6 9 24 10 18 10 18 3 4 3 4 12 19 12 19 14 20 14 20 5 24 5 24 13 21 13 21 16 23 16 23 1 22 1 22 17 25 17 25 2 26 2 0.0482 -179.9395 -0.0555 -179.9986 0.0563 -179.9722 -0.0125 179.9953 180.0024 0.0292 -180.0197 -0.1499 179.8982 -179.8249 0.2232 -179.9742 0.0836 -0.0185 -179.984 179.9684 0.0029 179.9712 -0.0728 -0.0167 -180.0606 -0.0054 -179.9938 179.9585 -0.0299 -0.0617 179.9297 179.969 -0.0396 179.8882 -0.1666 -0.1404 -180.1953 -0.0013 -180.0001 179.9871 -0.0118 0.022 179.9885 -179.9691 -0.0027 0.0329 179.9733 180.0318 -0.0278 0.0189 179.9899 -179.9476 0.0234 -0.0249 179.967 180.0038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 214.1618999999999 AuxInfo=1/0/N:14,10,16,12,11,7,17,13,15,9,6,8,4,2,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:28N2N2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s1;s6;s3s4s6;s2;s7;s9;s10;s1s12;s11;s5s9;s14;s2s16;s7;s10;s11;s12;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.182549 0.000000 3.542755 4.666700 0.000000 2.847084 6.200530 2.445099 0.000000 4.675271 3.571441 1.377236 2.840077 0.000000 1.366152 7.036070 2.393509 2.471559 3.667968 0.000000 2.432119 7.217775 2.879865 3.684504 4.250393 1.404783 0.000000 2.432165 5.799194 1.326462 1.398833 2.317220 1.503360 2.537126 0.000000 7.070810 1.368027 3.646157 5.034197 2.397268 6.023054 6.404004 4.701522 0.000000 2.809992 8.558782 4.247540 4.821443 5.624138 2.408693 1.399702 3.803617 7.771434 0.000000 7.357138 2.430438 4.258992 5.143119 2.896804 6.506275 7.134713 5.089046 1.407987 8.497393 0.000000 2.423700 9.543515 4.993679 5.024942 6.338809 2.755569 2.415195 4.257831 8.626277 1.395652 9.181163 0.000000 1.354238 9.335431 4.669766 4.168586 5.899983 2.331590 2.761131 3.681556 8.278246 2.411248 8.635115 1.407520 0.000000 8.726202 2.809560 5.649768 6.424772 4.284037 7.897778 8.521501 6.466676 2.414069 9.887551 1.397841 10.578558 10.015057 0.000000 5.798210 2.399110 2.274588 4.068503 1.305327 4.659531 4.937718 3.454329 1.484212 6.299616 2.545985 7.198108 6.942931 3.803052 0.000000 9.666649 2.424754 6.366705 7.387919 5.043075 8.710121 9.162272 7.316992 2.762954 10.532520 2.414265 11.356242 10.923624 1.396365 4.244556 0.000000 9.382064 1.354224 5.911921 7.249151 4.713981 8.289254 8.542375 6.988251 2.335515 9.892242 2.757742 10.845325 10.574635 2.409614 3.653809 1.406959 0.000000 3.411606 6.480517 2.632411 4.001557 3.913992 2.171474 1.092421 2.761157 5.821156 2.177601 6.722991 3.415187 3.852946 8.075749 4.339288 8.573931 7.827674 0.000000 3.900739 8.940169 4.941272 5.776987 6.297948 3.403077 2.162169 4.694163 8.286346 1.090749 9.135311 2.163728 3.408368 10.506259 6.802631 11.042952 10.290699 2.512662 0.000000 6.669994 3.407745 3.921608 4.479494 2.628667 5.972047 6.771378 4.549627 2.169782 8.101919 1.089991 8.642448 7.968948 2.172939 2.785417 3.411616 3.847210 6.520778 8.836569 0.000000 3.398302 10.577280 6.062745 6.075103 7.413523 3.842894 3.409263 5.344519 9.683463 2.166486 10.250583 1.087750 2.170615 11.648057 8.246438 12.419006 11.887755 4.328859 2.508678 9.708047 0.000000 2.082883 10.239175 5.582884 4.775761 6.733870 3.306898 3.857254 4.514979 9.122784 3.417583 9.360863 2.188325 1.096751 10.717078 7.845282 11.701962 11.441989 4.948595 4.334741 8.612816 2.527238 0.000000 9.162893 3.899557 6.332568 6.828562 4.977261 8.462499 9.209882 7.017340 3.407633 10.560103 2.160941 11.145763 10.471244 1.089998 4.699949 2.162634 3.405727 8.858451 11.244488 2.509307 12.212711 11.089820 0.000000 6.076264 2.549200 2.589416 4.704773 2.153306 4.815643 4.771531 3.862476 2.194584 6.067710 3.476474 7.125906 7.088659 4.599469 1.104198 4.777027 3.897565 3.980081 6.404097 3.844826 8.127107 8.069852 5.575704 0.000000 10.719143 3.398574 7.448648 8.392648 6.117177 9.783732 10.248438 8.378234 3.849177 11.619163 3.407385 12.437756 11.986148 2.166685 5.329716 1.086648 2.170213 9.655535 12.125579 4.324405 13.501479 12.747252 2.507460 5.830900 0.000000 10.257990 2.082053 6.746181 8.175885 5.630983 9.106773 9.240252 7.861748 3.309620 10.563309 3.853672 11.592771 11.413066 3.415847 4.481077 2.186855 1.096558 8.444448 10.875384 4.942686 12.616152 12.318774 4.331913 4.511440 2.526341 0.000000 3.767233 5.703209 2.701983 1.013512 2.574648 3.377822 4.549786 2.070601 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31.52693 31.53937 31.57848 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 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 -14.02310 -14.01920 -14.01131 -14.00660 -13.99498 -9.98300 -9.95827 -9.94749 -9.94322 -9.93483 -9.93054 -9.92988 -9.92527 -9.92219 -9.92092 -9.91410 -9.91146 -0.92610 -0.88531 -0.86961 -0.84278 -0.76434 -0.74537 -0.73509 -0.71479 -0.69308 -0.62129 -0.59103 -0.58046 -0.57039 -0.54354 -0.51455 -0.49342 -0.47818 -0.46332 -0.45772 -0.44393 -0.42893 -0.41809 -0.41193 -0.39432 -0.38650 -0.37957 -0.36639 -0.36380 -0.35615 -0.34684 -0.33496 -0.32341 -0.31271 -0.28484 -0.27120 -0.26085 -0.24904 -0.24688 -0.22004 -0.20117 -0.19096 -0.17797 -0.09513 -0.06665 -0.06099 -0.05511 -0.01107 0.01725 0.07164 0.08326 0.09811 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15972 0.83035 0.88416 0.75018 0.95455 0.91911 1.06204 -0.04615 0.30302 0.24650 1.15975 0.83031 0.88864 0.74940 0.96943 0.85055 1.10688 -0.05393 0.28814 0.25012 1.15977 0.83024 0.88815 0.77781 0.86153 1.06373 0.98569 -0.05354 0.29433 0.29367 1.15917 0.83123 0.83176 0.74837 1.00929 1.01883 1.09759 0.18593 0.29578 0.40877 1.15981 0.83026 0.89472 0.76387 0.88597 0.93912 1.07200 -0.03473 0.28439 0.27907 1.17439 0.81396 0.77161 0.38109 0.88568 0.81850 0.87240 -0.04972 0.18558 0.05807 1.17437 0.81404 0.75886 0.52046 0.93508 0.78420 0.90380 0.07553 0.15992 0.15012 1.17446 0.81406 0.78424 0.29223 0.92479 0.82145 0.78525 0.05971 0.07854 0.17578 1.17441 0.81402 0.77247 0.37428 0.90892 0.77956 0.88557 -0.07918 0.20587 0.04113 1.17441 0.81413 0.76094 0.49542 0.92025 0.78822 0.90481 -0.02551 0.21443 0.13597 1.17436 0.81406 0.75696 0.51412 0.93747 0.76326 0.92675 0.06714 0.21139 0.12995 1.17438 0.81415 0.75864 0.49886 0.94225 0.79797 0.88409 0.13676 0.17856 -0.01620 1.17442 0.81417 0.77006 0.48948 0.87569 0.79492 0.91697 0.15384 0.20363 0.17322 1.17441 0.81413 0.76015 0.49341 0.92953 0.75339 0.93172 -0.02562 0.22912 0.12548 1.17445 0.81404 0.77598 0.51343 0.89432 0.79307 0.88711 0.07986 0.19678 0.19449 1.17438 0.81416 0.75806 0.49687 0.94807 0.77124 0.90636 0.13962 0.22218 -0.05166 1.17442 0.81417 0.76982 0.48916 0.88163 0.76496 0.94078 0.14544 0.21636 0.16741 0.50932 0.21336 0.51647 0.23771 0.51257 0.21887 0.51619 0.24684 0.51608 0.24000 0.51771 0.24207 0.50533 0.23587 0.51720 0.24850 0.51654 0.24311 0.49283 0.17963 0.49035 0.17552 1.4873 1.0644 1.4171 2.3137 -63.9186 -98.6368 -95.0345 -6.0518 -8.9078 6.4117 21.9447 -12.7735 -9.1712 -6.0518 -8.9078 6.4117 19.2872 41.1458 16.3649 16.0109 -9.8144 12.1914 9.0736 15.4589 10.1477 10.4970 -6750.8643 -364.7759 -595.1637 -186.4863 -203.6039 30.5066 -107.3319 -238.9020 -108.8627 -1558.0365 -1444.6853 -141.1803 39.5769 -69.9704 -16.8498 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 0 214.1618999999999 AuxInfo=1/0/N:14,10,16,12,11,7,17,13,15,9,6,8,4,2,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:28N2N2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s1;s6;s3s4s6;s2;s7;s9;s10;s1s12;s11;s5s9;s14;s2s16;s7;s10;s11;s12;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.264554 0.000000 3.638065 4.675201 0.000000 2.682600 6.243494 2.415425 0.000000 4.698359 3.626315 1.418495 2.668235 0.000000 1.372630 7.103757 2.428557 2.423301 3.671529 0.000000 2.450141 7.296437 2.858127 3.733023 4.270764 1.416438 0.000000 2.422186 5.851079 1.345215 1.364675 2.279099 1.489790 2.536509 0.000000 7.132679 1.378736 3.677676 4.949519 2.434382 6.067731 6.468997 4.712281 0.000000 2.834993 8.665523 4.266213 4.850166 5.675571 2.428132 1.409797 3.810227 7.872744 0.000000 7.410096 2.454838 4.343948 4.921358 2.932729 6.542049 7.201399 5.076854 1.425049 8.607695 0.000000 2.439495 9.667128 5.065773 4.980789 6.403433 2.774289 2.436724 4.262820 8.743156 1.415918 9.304753 0.000000 1.361653 9.441419 4.767708 4.043667 5.948523 2.342353 2.779159 3.677396 8.372287 2.432849 8.729364 1.413783 0.000000 8.790167 2.843329 5.742109 6.249714 4.336125 7.947183 8.600219 6.477683 2.440716 10.008022 1.407380 10.711589 10.118588 0.000000 5.864989 2.400997 2.285059 3.986670 1.319434 4.710786 5.015885 3.457065 1.467903 6.415096 2.540202 7.326233 7.044205 3.808108 0.000000 9.752079 2.447374 6.437152 7.336996 5.109535 8.781024 9.252659 7.363890 2.787352 10.658169 2.434560 11.497073 11.040963 1.416941 4.253320 0.000000 9.466034 1.362173 5.939375 7.279860 4.772751 8.360013 8.626384 7.043850 2.346340 10.005364 2.772564 10.974279 10.684106 2.431424 3.655623 1.414633 0.000000 3.416415 6.525286 2.507524 4.081920 3.891105 2.164102 1.092822 2.736961 5.846568 2.203949 6.748166 3.448977 3.870073 8.115284 4.379105 8.627160 7.878659 0.000000 3.929911 9.059173 4.944087 5.843577 6.360827 3.428647 2.178832 4.709274 8.403406 1.094922 9.265503 2.185379 3.432796 10.647002 6.935613 11.184942 10.417595 2.557816 0.000000 6.690494 3.426190 4.014919 4.088480 2.626831 5.971044 6.808468 4.481368 2.175500 8.189305 1.093596 8.743796 8.038578 2.193613 2.762781 3.442842 3.864844 6.512984 8.945417 0.000000 3.417171 10.719561 6.146415 6.031839 7.493816 3.867913 3.439285 5.355602 9.821503 2.193772 10.398401 1.094276 2.179106 11.805360 8.395598 12.581814 12.036253 4.377382 2.539788 9.835804 0.000000 2.089153 10.348837 5.700898 4.609833 6.786897 3.317156 3.874319 4.511325 9.221278 3.436918 9.460344 2.189107 1.095711 10.825491 7.948134 11.824271 11.555173 4.964390 4.356435 8.690304 2.526095 0.000000 9.224321 3.938720 6.449646 6.591089 5.031596 8.509292 9.290184 7.020585 3.441190 10.685747 2.178175 11.283302 10.576556 1.095395 4.711416 2.186387 3.432415 8.898236 11.392085 2.543988 12.376172 11.200916 0.000000 6.101947 2.555271 2.485304 4.637435 2.118814 4.821137 4.805790 3.815684 2.193392 6.145536 3.497016 7.218403 7.151456 4.634101 1.101471 4.809690 3.916093 3.980254 6.504971 3.846860 8.244626 8.135195 5.617967 0.000000 10.815093 3.424465 7.529764 8.359059 6.193768 9.864811 10.347195 8.438278 3.881174 11.752648 3.437705 12.587341 12.113336 2.195459 5.346045 1.094536 2.182102 9.716848 12.274635 4.369819 13.673092 12.880191 2.541563 5.870613 0.000000 10.349691 2.086142 6.758678 8.268122 5.692957 9.186905 9.329494 7.934049 3.320113 10.677074 3.868471 11.722656 11.525991 3.435544 4.487121 2.188125 1.096417 8.504684 11.001243 4.960087 12.764114 12.434654 4.355971 4.531544 2.526918 0.000000 3.701124 5.653850 2.640611 1.019009 2.319004 3.353743 4.571330 2.050075 4.301978 5.774808 4.062675 5.984849 5.061726 5.338544 3.590062 6.496559 6.574355 4.751470 6.727565 3.151587 7.043192 5.599415 5.613662 4.430178 7.486564 7.605829 0.000000 2.232578 7.261647 3.300373 1.021360 3.688114 2.533047 3.946769 2.049852 5.958501 4.831450 5.853837 4.666864 3.522443 7.142922 5.005491 8.283581 8.280249 4.530158 5.894439 4.955924 5.645859 3.888633 7.397454 5.624679 9.285169 9.278509 1.804626 0.000000 1.9442936 0.1542874 0.1429442 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= 182 182 182 182 182 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 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= 40293 LenC2= 6480 LenP2D= 21308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.56D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -736.436244541685 -736.500963403927 -0.064718862241 -736.581043182759 -0.080079778832 -736.593284318989 -0.012241136230 -736.614327280479 -0.021042961490 -736.616977077031 -0.002649796552 -736.617137357121 -0.000160280090 -736.617153816620 -0.000016459499 -736.617157824523 -0.000004007903 -736.617187995559 -0.000030171036 -736.617187838500 0.000000157060 -736.617188144179 -0.000000305680 -736.617188179769 -0.000000035589 -736.617188199003 -0.000000019234 -736.617188200184 -0.000000001181 -736.617188200214 -0.000000000030 -736.617188200228 -0.000000000014 -736.617188200243 -0.000000000015 -736.617188200 18 7.334825828589e+02 -3.742639560297e+03 1.258721410091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.85143903e-01 4.18756126e-01 5.57529139e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003536205 0.008289754 0.003550386 0.001071637 -0.004353655 -0.008264361 0.013713874 -0.011120561 -0.009222735 -0.002289389 -0.019093122 0.002990680 0.000924380 0.012041491 0.012730385 -0.010809057 0.005966281 0.007872571 -0.007424122 -0.004629324 -0.006764656 0.006216879 0.014457422 -0.001233270 0.013653416 -0.004438866 -0.009484820 -0.000621104 -0.005578833 -0.010641056 0.004358841 0.003532175 0.008583453 0.009790607 0.000578860 0.007056704 0.004391868 0.001456503 0.004554825 0.000922341 0.003274002 0.011619332 -0.022391749 -0.000813063 -0.001495573 -0.009992812 -0.001060842 -0.007041746 -0.002736610 -0.000939723 -0.004723218 -0.001587506 0.001212042 0.001350432 0.001091248 -0.001178126 -0.002481141 0.002934046 -0.000107029 0.000536060 0.004566543 -0.000826825 0.000417077 0.000035716 -0.000365349 -0.000629692 -0.001514769 0.000817323 0.003353467 0.004534714 0.002528448 0.001705354 -0.005558365 0.000245399 -0.000136298 -0.000270252 0.000117252 0.000320266 -0.011742415 0.000229797 -0.004044490 0.012268246 -0.000241430 -0.000477936 0.022391749 0.006764615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -736.632907562345 -736.633015150820 -0.000107588475 -736.633013331477 0.000001819343 -736.633015957401 -0.000002625924 -736.632982836620 0.000033120781 -736.632982766787 0.000000069833 -736.632982998791 -0.000000232003 -736.632983069104 -0.000000070313 -736.632983096442 -0.000000027339 -736.632983097530 -0.000000001088 -736.632983097560 -0.000000000030 -736.632983097578 -0.000000000018 -736.632983098 12 7.331314303440e+02 -3.736500998197e+03 1.255880258542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -14.020598 -14.015608 -14.013939 -14.002822 -13.998658 -9.979054 -9.960617 -9.951005 -9.946930 -9.937437 -9.935252 -9.930048 -9.928287 -9.926209 -9.924793 -9.919142 -9.916441 -0.916577 -0.882844 -0.865649 -0.838572 -0.756602 -0.741500 -0.732232 -0.714064 -0.690744 -0.617537 -0.592019 -0.580386 -0.570000 -0.538382 -0.511213 -0.495540 -0.474875 -0.461985 -0.455451 -0.439480 -0.429212 -0.414672 -0.411897 -0.393031 -0.388317 -0.379291 -0.366177 -0.364011 -0.356018 -0.346702 -0.337598 -0.325344 -0.303024 -0.291593 -0.270839 -0.260613 -0.249187 -0.243002 -0.226293 -0.203980 -0.186397 -0.184769 -0.102359 -0.070025 -0.065792 -0.058294 -0.003630 0.020802 0.075328 0.092976 0.095782 0.099693 0.103391 0.113586 0.117125 0.124548 0.125222 0.133512 0.139523 0.147291 0.164647 0.170354 0.181810 0.193852 0.197587 0.201685 0.219277 0.221744 0.233447 0.245018 0.256019 0.256924 0.264855 0.268776 0.280262 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15.955190 15.955732 15.955889 15.955489 15.953233 15.955999 15.954105 15.955571 15.954404 1.930345 1.858882 1.826209 1.996236 1.912406 1.734006 1.697764 1.689751 1.788929 1.661223 1.616987 1.605242 1.575504 1.662506 1.495733 1.424875 1.409542 1.220437 1.186595 1.545393 1.477990 1.499524 1.429587 1.314058 1.112927 1.421479 1.094081 1.425596 1.400089 1.219626 1.492042 1.536706 1.285716 1.832370 1.298058 1.300638 1.231987 1.376179 1.865608 1.869340 1.645809 1.906571 1.605403 1.689717 1.560847 1.532294 1.657465 1.874564 1.559173 1.996978 1.890003 1.338903 1.337876 1.520546 1.221416 1.324409 1.308708 1.408904 1.441990 1.317870 1.469292 1.908827 1.355732 1.317243 1.203717 1.291819 1.178364 1.189492 1.588965 1.218284 1.266488 1.555375 1.268060 1.665031 1.535734 1.326203 1.287093 1.348728 1.338050 1.701119 1.336799 1.700431 1.355521 2.375153 2.263754 2.135326 1.621736 1.581044 1.436201 1.504065 2.182405 2.083135 1.992496 2.354771 1.589704 2.160846 1.557313 1.474453 2.292917 1.448110 2.152744 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15972 0.83036 0.88259 0.75874 0.95948 0.92336 1.04943 -0.04655 0.29523 0.27779 1.15979 0.83027 0.89086 0.76198 0.96155 0.90887 1.04064 -0.05668 0.28315 0.26351 1.15992 0.83007 0.89694 0.81710 0.83486 0.97772 1.04951 -0.02490 0.31021 0.27856 1.15906 0.83133 0.82358 0.73441 1.02218 1.10808 1.02315 0.20607 0.42248 0.28041 1.15988 0.83018 0.89696 0.78876 0.87604 0.92757 1.06384 -0.01670 0.29659 0.27630 1.17439 0.81394 0.77153 0.38918 0.89356 0.81399 0.86781 -0.04974 0.16508 0.07180 1.17438 0.81406 0.75865 0.53221 0.94363 0.79029 0.87996 0.05606 0.17986 0.14035 1.17444 0.81403 0.78579 0.26384 0.92702 0.78947 0.82627 0.04416 0.15050 0.09393 1.17442 0.81402 0.77233 0.37617 0.90909 0.80378 0.85622 -0.08203 0.16504 0.07570 1.17444 0.81415 0.75981 0.51593 0.92180 0.79056 0.88431 -0.03427 0.20599 0.15444 1.17438 0.81408 0.75696 0.52088 0.93452 0.79752 0.88036 0.06563 0.19269 0.14912 1.17441 0.81418 0.75879 0.50894 0.94528 0.79641 0.86626 0.12794 0.15675 0.01827 1.17443 0.81418 0.77010 0.49043 0.88000 0.80578 0.89560 0.14946 0.20248 0.17619 1.17444 0.81415 0.75967 0.50887 0.92284 0.79147 0.88288 -0.02567 0.20628 0.15001 1.17445 0.81402 0.77638 0.52037 0.89871 0.79445 0.88229 0.07464 0.20063 0.19554 1.17441 0.81418 0.75793 0.50800 0.94209 0.79805 0.86699 0.13356 0.16046 0.01881 1.17444 0.81418 0.77028 0.49166 0.88003 0.80389 0.89530 0.14276 0.20614 0.17945 0.50724 0.20163 0.51422 0.24205 0.51153 0.23114 0.51308 0.25285 0.51633 0.23949 0.51498 0.24762 0.50686 0.22800 0.51350 0.25585 0.51635 0.24337 0.48112 0.17643 0.47735 0.17138 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 N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.090158 -0.043937 -0.129979 -0.610740 -0.099429 0.088455 -0.269453 0.130552 0.135242 -0.187146 -0.286143 -0.167219 -0.358655 -0.184930 -0.331476 -0.174494 -0.358143 0.291130 0.243738 0.257327 0.234069 0.244187 0.237406 0.265134 0.230646 0.240283 0.342459 0.351273 0.00000 6.20804305e-01 4.13983364e-01 6.95406715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5779 1.0522 1.7675 2.5925 -61.2384 -100.4302 -94.9754 -6.9804 -8.5401 6.0708 24.3096 -14.8822 -9.4274 -6.9804 -8.5401 6.0708 26.4141 34.5934 24.8350 9.1884 7.0426 4.1688 14.2190 17.6262 7.5449 7.2460 -6760.4494 -322.9576 -605.7470 -87.4661 -243.3226 33.6685 -153.3251 -223.5729 -124.5223 -1574.2576 -1510.7396 -138.5816 75.3274 -87.1930 -15.1668 0 -736.6329831 6.762E-9 4.959E-5 18.0736224,-11.0645666,-7.0090558,-5.1897211,-6.3493272,4.5135207 C01 [X(C12H11N5)] 0.6208043 0.4139834 0.6954067 @ 0.000038088 0.000099890 -0.000042976 -0.000055224 -0.000023391 -0.000072277 -0.000022068 -0.000026173 0.000064171 -0.000053111 0.000046761 -0.000191679 0.000122534 0.000056999 -0.000066191 0.000027818 0.000048789 0.000093178 -0.000046431 0.000040574 -0.000017905 -0.000106244 -0.000090738 0.000039495 0.000065568 -0.000045241 0.000020288 0.000027947 -0.000047309 -0.000040157 0.000045701 0.000038741 -0.000022276 0.000027882 0.000011517 -0.000003236 -0.000065281 -0.000076868 0.000062500 -0.000035275 0.000006078 0.000026933 -0.000055805 -0.000042794 0.000135873 -0.000040345 0.000009538 0.000001899 0.000054565 -0.000035995 -0.000013695 0.000002631 -0.000026153 0.000006464 -0.000006638 -0.000012463 -0.000007732 -0.000001192 0.000013978 -0.000004050 0.000013620 0.000010777 -0.000004977 -0.000001168 0.000019075 -0.000015276 0.000006146 0.000018211 0.000011992 0.000008611 0.000054613 -0.000043239 -0.000015450 0.000000971 -0.000002735 -0.000013158 -0.000001377 0.000008247 0.000052892 -0.000016273 0.000040775 0.000023388 -0.000031738 0.000036586 214.1618999999999 AuxInfo=1/0/N:14,10,16,12,11,7,17,13,15,9,6,8,4,2,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:28N2N2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s1;s6;s3s4s6;s2;s7;s9;s10;s1s12;s11;s5s9;s14;s2s16;s7;s10;s11;s12;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000267292 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:14,10,16,12,11,7,17,13,15,9,6,8,4,2,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:28N2N2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s1;s6;s3s4s6;s2;s7;s9;s10;s1s12;s11;s5s9;s14;s2s16;s7;s10;s11;s12;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13514.inp" -scrdir="/scratch/" chk=000267292-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 000267292 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000056 0.009332 0.003545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.040385e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1010.8563677271 192 452 192 59 59 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 0 214.1618999999999 AuxInfo=1/0/N:14,10,16,12,11,7,17,13,15,9,6,8,4,2,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:28N2N2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s1;s6;s3s4s6;s2;s7;s9;s10;s1s12;s11;s5s9;s14;s2s16;s7;s10;s11;s12;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.264553 0.000000 3.638065 4.675200 0.000000 2.682600 6.243494 2.415425 0.000000 4.698358 3.626315 1.418495 2.668235 0.000000 1.372630 7.103757 2.428557 2.423301 3.671529 0.000000 2.450140 7.296436 2.858126 3.733022 4.270764 1.416437 0.000000 2.422187 5.851078 1.345214 1.364675 2.279098 1.489790 2.536508 0.000000 7.132678 1.378735 3.677676 4.949519 2.434382 6.067731 6.468997 4.712280 0.000000 2.834992 8.665522 4.266213 4.850165 5.675570 2.428131 1.409797 3.810227 7.872744 0.000000 7.410096 2.454838 4.343948 4.921358 2.932729 6.542049 7.201398 5.076853 1.425048 8.607694 0.000000 2.439494 9.667128 5.065773 4.980789 6.403433 2.774289 2.436725 4.262820 8.743156 1.415919 9.304753 0.000000 1.361653 9.441418 4.767709 4.043668 5.948523 2.342353 2.779160 3.677397 8.372288 2.432849 8.729364 1.413783 0.000000 8.790167 2.843328 5.742109 6.249714 4.336125 7.947183 8.600218 6.477683 2.440716 10.008021 1.407380 10.711589 10.118588 0.000000 5.864989 2.400996 2.285059 3.986670 1.319433 4.710786 5.015884 3.457064 1.467903 6.415096 2.540202 7.326233 7.044205 3.808107 0.000000 9.752079 2.447374 6.437152 7.336997 5.109535 8.781024 9.252659 7.363890 2.787352 10.658169 2.434560 11.497073 11.040964 1.416940 4.253320 0.000000 9.466033 1.362173 5.939374 7.279860 4.772750 8.360013 8.626383 7.043849 2.346340 10.005363 2.772564 10.974278 10.684106 2.431424 3.655623 1.414634 0.000000 3.416414 6.525285 2.507523 4.081919 3.891104 2.164102 1.092822 2.736960 5.846567 2.203949 6.748165 3.448977 3.870074 8.115283 4.379104 8.627159 7.878659 0.000000 3.929911 9.059173 4.944087 5.843577 6.360827 3.428647 2.178833 4.709274 8.403406 1.094922 9.265503 2.185379 3.432797 10.647002 6.935613 11.184943 10.417595 2.557817 0.000000 6.690493 3.426190 4.014918 4.088479 2.626830 5.971044 6.808467 4.481367 2.175500 8.189304 1.093597 8.743795 8.038578 2.193614 2.762781 3.442842 3.864844 6.512982 8.945417 0.000000 3.417171 10.719561 6.146415 6.031839 7.493816 3.867913 3.439285 5.355602 9.821502 2.193772 10.398401 1.094276 2.179106 11.805359 8.395598 12.581814 12.036253 4.377382 2.539788 9.835804 0.000000 2.089153 10.348836 5.700898 4.609832 6.786896 3.317155 3.874318 4.511325 9.221278 3.436917 9.460343 2.189106 1.095709 10.825491 7.948133 11.824270 11.555172 4.964390 4.356435 8.690304 2.526095 0.000000 9.224321 3.938721 6.449646 6.591089 5.031596 8.509293 9.290184 7.020586 3.441191 10.685747 2.178176 11.283303 10.576557 1.095396 4.711416 2.186387 3.432415 8.898236 11.392086 2.543989 12.376173 11.200916 0.000000 6.101947 2.555270 2.485305 4.637435 2.118814 4.821137 4.805789 3.815683 2.193393 6.145536 3.497016 7.218403 7.151456 4.634100 1.101471 4.809691 3.916093 3.980254 6.504971 3.846859 8.244626 8.135195 5.617968 0.000000 10.815093 3.424466 7.529764 8.359059 6.193768 9.864811 10.347194 8.438278 3.881174 11.752648 3.437706 12.587341 12.113336 2.195459 5.346046 1.094536 2.182103 9.716848 12.274635 4.369819 13.673092 12.880191 2.541562 5.870613 0.000000 10.349691 2.086142 6.758678 8.268121 5.692957 9.186905 9.329493 7.934048 3.320113 10.677073 3.868470 11.722656 11.525992 3.435544 4.487121 2.188125 1.096418 8.504683 11.001242 4.960087 12.764113 12.434653 4.355972 4.531543 2.526919 0.000000 3.701125 5.653848 2.640611 1.019010 2.319004 3.353744 4.571329 2.050076 4.301977 5.774808 4.062674 5.984849 5.061727 5.338544 3.590061 6.496558 6.574354 4.751470 6.727566 3.151586 7.043192 5.599415 5.613662 4.430178 7.486564 7.605828 0.000000 2.232578 7.261647 3.300374 1.021360 3.688115 2.533048 3.946769 2.049853 5.958502 4.831450 5.853837 4.666864 3.522443 7.142922 5.005491 8.283582 8.280248 4.530158 5.894439 4.955924 5.645859 3.888633 7.397455 5.624679 9.285169 9.278509 1.804627 0.000000 C12H11N5 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 0 214.1618999999999 AuxInfo=1/0/N:14,10,16,12,11,7,17,13,15,9,6,8,4,2,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2,17.2/rA:28N2N2N2NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3;s1;s6;s3s4s6;s2;s7;s9;s10;s1s12;s11;s5s9;s14;s2s16;s7;s10;s11;s12;s13;s14;s15;s16;s17;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9442942 0.1542874 0.1429442 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= 40293 LenC2= 6480 LenP2D= 21308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.56D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -736.465246356452 -736.524918578662 -0.059672222211 -736.591753617108 -0.066835038446 -736.600325219661 -0.008571602553 -736.630157266052 -0.029832046391 -736.632852482014 -0.002695215962 -736.633022211714 -0.000169729700 -736.633050689339 -0.000028477625 -736.633055162392 -0.000004473053 -736.632991576666 0.000063585726 -736.632991339625 0.000000237041 -736.632991717307 -0.000000377682 -736.632991746219 -0.000000028912 -736.632991768494 -0.000000022276 -736.632991769489 -0.000000000994 -736.632991769563 -0.000000000075 -736.632991769564 -0.000000000001 -736.632991769572 -0.000000000008 -736.632991770 18 7.331313483147e+02 -3.736500856393e+03 1.255880148582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255580. 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= 18528 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= 9.02D-15 1.15D-09 XBig12= 1.57D+03 3.46D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.02D-15 1.15D-09 XBig12= 2.00D+02 3.31D+00. 84 vectors produced by pass 2 Test12= 9.02D-15 1.15D-09 XBig12= 1.47D+00 1.31D-01. 84 vectors produced by pass 3 Test12= 9.02D-15 1.15D-09 XBig12= 7.34D-04 3.24D-03. 70 vectors produced by pass 4 Test12= 9.02D-15 1.15D-09 XBig12= 1.43D-07 4.02D-05. 15 vectors produced by pass 5 Test12= 9.02D-15 1.15D-09 XBig12= 1.09D-11 3.87D-07. 2 vectors produced by pass 6 Test12= 9.02D-15 1.15D-09 XBig12= 1.94D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.059 -13.017 162.411 0.016 0.000 63.482 758.507 -82.131 382.321 0.044 -0.017 94.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1304.200S Fri Mar 2 17:25:59 2018 -14.02060 -14.01561 -14.01393 -14.00282 -13.99865 -9.97905 -9.96062 -9.95102 -9.94693 -9.93744 -9.93526 -9.93005 -9.92828 -9.92621 -9.92480 -9.91915 -9.91644 -0.91658 -0.88285 -0.86565 -0.83857 -0.75660 -0.74150 -0.73223 -0.71407 -0.69074 -0.61754 -0.59202 -0.58039 -0.57000 -0.53838 -0.51121 -0.49554 -0.47487 -0.46199 -0.45545 -0.43948 -0.42921 -0.41467 -0.41190 -0.39303 -0.38832 -0.37929 -0.36618 -0.36401 -0.35602 -0.34671 -0.33760 -0.32534 -0.30302 -0.29159 -0.27084 -0.26062 -0.24919 -0.24300 -0.22630 -0.20398 -0.18640 -0.18477 -0.10236 -0.07003 -0.06579 -0.05830 -0.00363 0.02080 0.07533 0.09297 0.09578 0.09967 0.10338 0.11358 0.11712 0.12454 0.12522 0.13351 0.13952 0.14729 0.16464 0.17035 0.18180 0.19385 0.19758 0.20168 0.21926 0.22174 0.23344 0.24502 0.25595 0.25690 0.26479 0.26876 0.28023 0.29064 0.29706 0.30467 0.31305 0.31480 0.32023 0.32827 0.32836 0.33627 0.34071 0.35120 0.35551 0.36301 0.36467 0.36854 0.37374 0.37730 0.38288 0.39477 0.39527 0.40311 0.40683 0.42069 0.43327 0.43660 0.43840 0.44540 0.45562 0.47676 0.48185 0.49564 0.51326 0.53724 0.55108 0.57107 0.58170 0.58263 0.58717 0.59135 0.60566 0.60958 0.62642 0.64097 0.64275 0.65658 0.66112 0.66282 0.66916 0.68527 0.70408 0.73685 0.77622 0.78452 0.83753 0.87644 0.87938 0.88678 0.89561 0.91635 0.92887 0.94473 0.95559 0.98943 0.99559 1.01585 1.04242 1.06382 1.09585 1.11167 1.13703 1.15803 1.17125 1.18800 1.21574 1.28738 1.30233 1.33808 1.35981 1.40889 1.47133 1.47781 1.51006 1.56896 22.28382 22.30570 22.45954 22.47347 22.51656 22.52998 22.60444 22.61559 22.64426 22.65237 22.72377 22.72855 31.45519 31.50434 31.52421 31.54482 31.58130 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 N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.090092 -0.043904 -0.129961 -0.610736 -0.099398 0.088363 -0.269436 0.130572 0.135291 -0.187140 -0.286192 -0.167214 -0.358736 -0.184972 -0.331525 -0.174503 -0.358201 0.291146 0.243751 0.257377 0.234095 0.244196 0.237422 0.265128 0.230675 0.240286 0.342454 0.351255 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 N N N N N C C C C C C C C C C C C -0.090092 -0.043904 -0.129961 0.082973 -0.099398 0.088363 0.021710 0.130572 0.135291 0.056611 -0.028815 0.066881 -0.114540 0.052450 -0.066397 0.056172 -0.117915 0.00000 -6.51050220e-01 7.85188579e-01 1.37986556e-03 4.10058894e+02 -1.30168781e+01 1.62410826e+02 1.62492130e-02 4.58398126e-04 6.34824539e+01 -4.4103 -0.0010 -0.0004 0.0001 3.8725 12.5058 30.6207 39.7575 50.6092 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 30.6134 39.7500 50.5737 81.3002 128.4392 129.3074 172.9784 237.9737 241.3683 263.6403 325.3726 367.6774 407.7386 409.7179 465.4936 474.2649 490.6594 528.1230 609.9422 617.7008 632.1396 653.5582 671.0723 677.4248 712.9282 745.1985 753.6466 788.4035 802.6049 808.7423 865.2562 902.1403 915.9008 952.0060 958.4645 966.1345 969.2164 971.3334 982.2409 1003.4112 1014.8055 1032.8859 1033.8148 1080.0946 1083.0659 1095.6922 1157.2327 1157.9189 1175.0551 1234.9064 1279.0426 1283.2307 1316.7066 1326.1924 1333.1473 1397.2647 1409.7308 1420.4437 1448.0399 1470.8109 1480.1868 1548.8733 1554.1579 1563.5087 1577.5760 1588.1472 1599.1991 3075.3452 3126.9458 3133.8749 3139.7502 3147.9141 3162.2355 3169.9576 3173.8860 3182.9736 3491.4632 3656.9248 4.4654 5.5596 5.3865 4.6492 5.5519 5.3121 5.3085 5.7734 2.9504 4.5866 5.4345 4.6423 3.4948 3.5242 3.3788 6.0861 5.9254 3.1852 7.5054 7.3256 1.5055 5.7637 1.4896 5.9061 1.5004 1.8545 1.8336 1.9748 4.2963 2.3174 3.4490 1.3127 1.3124 6.9098 1.4249 7.1944 1.4575 1.5239 7.3718 1.3415 1.3408 2.2941 2.2731 1.7684 1.6524 2.0724 1.1952 1.0802 2.4127 1.7167 1.6409 1.5424 3.8474 6.6800 3.4694 2.2708 1.9190 1.9566 2.4254 2.6230 2.2336 2.7628 5.6414 5.3579 5.9376 6.6558 5.8039 1.0894 1.0881 1.0884 1.0895 1.0904 1.0946 1.0967 1.1005 1.0989 1.0430 1.1051 0.0025 0.0052 0.0081 0.0181 0.0540 0.0523 0.0936 0.1926 0.1013 0.1878 0.3390 0.3698 0.3423 0.3486 0.4314 0.8066 0.8405 0.5234 1.6451 1.6468 0.3545 1.4505 0.3952 1.5969 0.4493 0.6068 0.6136 0.7232 1.6306 0.8930 1.5214 0.6294 0.6487 3.6897 0.7713 3.9566 0.8067 0.8471 4.1905 0.7958 0.8135 1.4420 1.4314 1.2155 1.1420 1.4659 0.9431 0.8533 1.9628 1.5425 1.5816 1.4965 3.9300 6.9221 3.6329 2.6121 2.2470 2.3259 2.9964 3.3433 2.8833 3.9051 8.0284 7.7170 8.7065 9.8908 8.7452 6.0706 6.2686 6.2978 6.3282 6.3664 6.4489 6.4928 6.5317 6.5596 7.4911 8.7072 1.3537 1.2120 1.9749 2.3150 5.8404 0.1828 0.1134 7.8166 6.2845 10.2258 1.8958 5.1025 8.2651 0.0523 12.3329 0.4448 0.2943 7.7680 7.6906 2.9175 91.1681 14.0103 159.8263 16.1598 25.9892 44.3346 24.8828 39.0686 0.7869 25.1091 5.4048 0.1099 0.5411 31.5743 1.6296 4.6962 1.1331 29.6862 58.9182 0.7711 0.8322 10.8069 5.6254 1.8293 10.7070 6.9607 5.3113 2.1400 20.4064 1.9380 12.0895 12.2029 7.8434 2.0905 1.7477 24.9360 44.8743 18.8552 165.6098 55.4548 180.6150 280.5710 20.3982 11.8622 66.4520 16.4286 231.7711 12.9549 26.3788 16.4600 11.1833 13.8323 26.7187 25.4241 23.2774 12.1341 110.4342 84.7268 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 -0.18 0.00 0.00 -0.21 0.00 0.00 -0.09 0.00 0.00 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