Gaussian 09 GINC-KIMIK2073 CBGUSER 000287583 EM64L-G09RevD.01 15-Apr-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 180.11589999999995 0 1 AuxInfo=1/0/N:14,11,5,9,4,12,7,8,6,10,13,2,3,1/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s8;s9;s10s11;s2s3s7;s1;s4;s4;s5;s5;s7;s7;s8;s9;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4412.inp" -scrdir="/scratch/" chk=000287583.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 000287583 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 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 14 14 14 10 14 13 28 13 5 6 15 16 7 17 18 8 9 13 19 20 10 21 11 22 12 12 23 24 25 26 27 1.3772 1.4477 1.3809 0.9932 1.2068 1.5356 1.5058 1.109 1.1106 1.532 1.1091 1.1118 1.3949 1.4087 1.4991 1.1131 1.1131 1.4092 1.0877 1.3942 1.0859 1.4001 1.3996 1.0904 1.0828 1.0936 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 5 5 5 6 6 15 4 4 4 7 7 17 4 4 8 5 5 5 13 13 19 6 6 10 6 6 11 1 1 8 9 9 12 10 10 11 2 2 3 1 1 1 25 25 26 1 2 4 4 4 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 14 28 6 15 16 15 16 16 7 17 18 17 18 18 8 9 9 13 19 20 19 20 20 10 21 21 11 22 22 8 12 12 12 23 23 11 24 24 3 7 7 25 26 27 26 27 27 117.9554 112.942 110.3803 110.3422 110.0691 110.5966 110.1909 105.146 112.1568 109.7682 109.6844 109.2194 109.9542 105.862 119.9235 120.0303 120.0453 111.3334 110.9319 110.0719 110.3877 108.4228 105.5019 118.714 121.8794 119.4065 120.0684 119.93 120.0016 112.458 125.465 122.077 121.1109 119.7117 119.1774 117.984 121.8449 120.1711 119.4201 109.5149 131.0587 110.3385 110.3405 101.7634 111.9693 110.9939 110.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 14 14 10 10 10 28 28 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 4 17 17 17 18 18 18 4 4 9 9 4 4 8 8 5 5 19 19 20 20 6 6 21 21 6 6 22 22 1 1 8 8 9 9 23 23 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 14 14 14 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 12 25 26 27 3 7 7 17 18 7 17 18 7 17 18 8 9 8 9 8 9 13 19 20 13 19 20 13 19 20 10 21 10 21 11 22 11 22 2 3 2 3 2 3 1 12 1 12 12 23 12 23 11 24 11 24 10 24 10 24 -179.9207 0.1025 62.1026 -62.1563 179.9733 -0.1074 179.0829 -176.2239 -54.6202 61.2947 -53.678 67.9257 -176.1594 61.9243 -176.472 -60.5572 -84.746 94.9129 152.8574 -27.4837 37.0339 -143.3072 -70.9343 52.4197 168.8061 167.1481 -69.4979 46.8885 51.3939 174.7479 -68.8657 179.8659 -0.0848 0.207 -179.7436 -179.8879 0.1699 -0.2295 179.8284 133.4168 -47.5186 9.7529 -171.1824 -105.3554 73.7092 179.9477 -0.0746 -0.1005 179.8772 0.1151 -179.8815 -179.9428 0.0606 179.9369 -0.1032 -0.0378 179.9221 0.0174 -179.9432 -179.986 0.0534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 146 168 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= 5679 LenP2D= 19031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 7.96D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00083 0.00301 0.00412 0.01062 0.01510 0.01989 0.02009 0.02015 0.02034 0.02048 0.02074 0.02090 0.02101 0.02123 0.02136 0.03413 0.03689 0.04209 0.04629 0.04778 0.05006 0.05448 0.08379 0.09182 0.09789 0.09931 0.10594 0.12228 0.12749 0.13307 0.14734 0.15746 0.15998 0.16001 0.16004 0.16022 0.16064 0.16512 0.21227 0.21870 0.22080 0.22370 0.23373 0.24038 0.24121 0.24868 0.25534 0.26021 0.28916 0.30035 0.30591 0.31975 0.32143 0.32356 0.32413 0.32674 0.32709 0.32838 0.33233 0.33930 0.34400 0.34681 0.34854 0.35206 0.35647 0.36048 0.36942 0.40432 0.41632 0.41889 0.44829 0.46024 0.46319 0.47486 0.48709 0.53533 0.89549 RFO step: Lambda=-5.30007752D-09. 1 2 0.00023651 0.00000005 0.00000003 0.00000001 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 D56 D57 D58 D59 D60 D61 2.65713 2.76557 2.65630 1.88216 2.36308 2.93788 2.87587 2.09387 2.08920 2.91234 2.09134 2.08917 2.66910 2.68685 2.86864 2.09164 2.09431 2.67664 2.07058 2.66497 2.07203 2.67792 2.67324 2.07147 2.06732 2.09349 2.09355 2.07875 2.05082 1.90348 1.95325 1.90008 1.89246 1.91874 1.92033 1.87716 1.97561 1.90523 1.90046 1.89980 1.91177 1.86794 2.09706 2.11053 2.07504 1.97950 1.94805 1.93273 1.88692 1.86531 1.84442 2.10556 2.10980 2.06781 2.09926 2.08845 2.09545 2.00903 2.17093 2.10322 2.11173 2.09231 2.07914 2.07156 2.11940 2.09221 2.12240 1.93513 2.22554 1.94453 1.94474 1.83496 1.91063 1.91388 1.91371 -3.13493 0.00375 1.06749 -1.07199 3.13939 -0.00750 3.11908 -3.13759 -1.01875 1.01489 -1.01308 1.10576 3.13940 1.02428 -3.14007 -1.10643 -1.46121 1.64438 2.70822 -0.46937 0.64398 -2.53361 -1.21845 0.91806 2.96778 2.94284 -1.20384 0.84588 0.90592 3.04243 -1.19103 3.10645 -0.04132 0.00013 3.13554 -3.10609 0.04277 -0.00005 -3.13437 3.00266 -0.15504 0.83262 -2.32509 -1.14569 1.97979 3.13817 -0.00063 0.00262 -3.13619 0.00047 -3.13628 3.13476 -0.00199 -3.13750 -0.00059 0.00103 3.13795 -0.00096 -3.13795 3.13584 -0.00115 -0.00001 0.00000 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00002 -0.00011 0.00000 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00009 0.00004 -0.00005 0.00008 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00007 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00007 0.00008 -0.00006 -0.00005 -0.00009 -0.00006 -0.00005 -0.00009 -0.00008 -0.00007 -0.00011 0.00003 0.00008 0.00004 0.00008 0.00006 0.00011 -0.00031 -0.00046 -0.00043 -0.00030 -0.00045 -0.00043 -0.00028 -0.00043 -0.00040 0.00004 0.00003 0.00000 -0.00001 -0.00005 -0.00005 0.00000 0.00000 0.00053 0.00053 0.00069 0.00069 0.00063 0.00063 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00003 0.00002 -0.00001 0.00003 0.00004 0.00002 0.00005 0.00004 0.00001 0.00005 -0.00003 -0.00008 -0.00007 -0.00011 -0.00006 -0.00010 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00001 0.00002 0.00003 0.00006 0.00002 0.00001 -0.00002 -0.00003 -0.00014 -0.00011 -0.00016 -0.00013 -0.00018 -0.00015 0.00007 -0.00003 0.00004 -0.00006 0.00001 -0.00002 0.00003 0.00000 -0.00009 -0.00006 0.00002 0.00005 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00015 -0.00001 0.00005 -0.00004 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00005 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00005 -0.00006 0.00003 -0.00004 0.00007 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00006 -0.00009 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00006 -0.00005 -0.00003 -0.00004 0.00007 0.00011 -0.00004 -0.00006 -0.00006 -0.00002 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00001 -0.00034 -0.00048 -0.00042 -0.00031 -0.00045 -0.00039 -0.00031 -0.00045 -0.00039 0.00003 0.00005 0.00002 0.00004 -0.00003 -0.00004 -0.00002 -0.00004 0.00038 0.00042 0.00053 0.00057 0.00045 0.00048 0.00006 -0.00002 0.00004 -0.00004 0.00001 -0.00001 0.00003 0.00001 -0.00008 -0.00006 0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00000 2.65712 2.76555 2.65615 1.88215 2.36313 2.93784 2.87587 2.09388 2.08920 2.91238 2.09134 2.08918 2.66910 2.68685 2.86867 2.09166 2.09427 2.67664 2.07058 2.66497 2.07203 2.67792 2.67324 2.07147 2.06733 2.09350 2.09356 2.07875 2.05081 1.90353 1.95331 1.90009 1.89244 1.91872 1.92031 1.87714 1.97558 1.90522 1.90048 1.89981 1.91178 1.86792 2.09708 2.11053 2.07503 1.97946 1.94799 1.93277 1.88687 1.86537 1.84449 2.10557 2.10980 2.06780 2.09926 2.08845 2.09545 2.00904 2.17092 2.10322 2.11173 2.09230 2.07914 2.07156 2.11939 2.09223 2.12242 1.93520 2.22545 1.94453 1.94474 1.83498 1.91061 1.91388 1.91371 -3.13495 0.00381 1.06744 -1.07202 3.13935 -0.00743 3.11918 -3.13763 -1.01881 1.01483 -1.01310 1.10572 3.13936 1.02424 -3.14012 -1.10649 -1.46121 1.64439 2.70818 -0.46940 0.64398 -2.53360 -1.21879 0.91758 2.96736 2.94253 -1.20429 0.84549 0.90562 3.04199 -1.19142 3.10648 -0.04127 0.00015 3.13559 -3.10612 0.04273 -0.00007 -3.13441 3.00305 -0.15462 0.83315 -2.32453 -1.14524 1.98027 3.13824 -0.00065 0.00266 -3.13623 0.00049 -3.13630 3.13480 -0.00199 -3.13758 -0.00064 0.00104 3.13798 -0.00096 -3.13798 3.13585 -0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.001138 0.000236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.917508e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 14 14 14 10 14 13 28 13 5 6 15 16 7 17 18 8 9 13 19 20 10 21 11 22 12 12 23 24 25 26 27 1.4061 1.4635 1.4057 0.996 1.2505 1.5547 1.5218 1.108 1.1056 1.5411 1.1067 1.1055 1.4124 1.4218 1.518 1.1068 1.1083 1.4164 1.0957 1.4102 1.0965 1.4171 1.4146 1.0962 1.094 1.1078 1.1079 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 5 5 5 6 6 15 4 4 4 7 7 17 4 4 8 5 5 5 13 13 19 6 6 10 6 6 11 1 1 8 9 9 12 10 10 11 2 2 3 1 1 1 25 25 26 1 2 4 4 4 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 14 28 6 15 16 15 16 16 7 17 18 17 18 18 8 9 9 13 19 20 19 20 20 10 21 21 11 22 22 8 12 12 12 23 23 11 24 24 3 7 7 25 26 27 26 27 27 117.5031 109.0615 111.9132 108.8666 108.4298 109.9357 110.0268 107.5532 113.1939 109.1617 108.8881 108.8506 109.5363 107.0249 120.1529 120.9247 118.891 113.4172 111.6151 110.7375 108.1124 106.8742 105.6778 120.6398 120.8827 118.4766 120.2785 119.6595 120.0606 115.1087 124.3853 120.5058 120.9931 119.8803 119.126 118.6918 121.4326 119.875 121.6045 110.8748 127.5142 111.4135 111.4252 105.1356 109.4713 109.6571 109.6476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 14 14 10 10 10 28 28 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 4 17 17 17 18 18 18 4 4 9 9 4 4 8 8 5 5 19 19 20 20 6 6 21 21 6 6 22 22 1 1 8 8 9 9 23 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 10 10 14 14 14 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 12 25 26 27 3 7 7 17 18 7 17 18 7 17 18 8 9 8 9 8 9 13 19 20 13 19 20 13 19 20 10 21 10 21 11 22 11 22 2 3 2 3 2 3 1 12 1 12 12 23 12 23 11 24 11 24 10 24 10 -179.6181 0.215 61.1624 -61.4204 179.8736 -0.43 178.71 -179.7705 -58.3699 58.1488 -58.0451 63.3555 179.8742 58.6869 -179.9125 -63.3938 -83.7213 94.2162 155.1697 -26.8928 36.8971 -145.1654 -69.8122 52.6008 170.0411 168.6123 -68.9747 48.4656 51.9056 174.3186 -68.2412 177.9866 -2.3675 0.0074 179.6533 -177.966 2.4507 -0.0029 -179.5862 172.04 -8.8834 47.7055 -133.2179 -65.643 113.4335 179.8041 -0.036 0.1499 -179.6903 0.0272 -179.6958 179.6088 -0.1142 -179.7657 -0.0336 0.0589 179.791 -0.0547 -179.7911 179.6703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:14,11,5,9,4,12,7,8,6,10,13,2,3,1/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s8;s9;s10s11;s2s3s7;s1;s4;s4;s5;s5;s7;s7;s8;s9;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.030386 0.000000 6.730361 2.236167 0.000000 4.826023 3.822369 3.643590 0.000000 5.427170 3.552841 3.037685 1.535602 0.000000 3.608244 5.298099 4.796780 1.505792 2.497198 0.000000 6.836279 2.353128 2.465745 2.545512 1.532011 3.867871 0.000000 2.316376 5.926537 4.960002 2.511707 3.271509 1.394887 4.665665 0.000000 4.148417 6.292405 6.045375 2.524836 3.376104 1.408654 4.696861 2.428501 0.000000 1.377232 7.332574 6.312219 3.798237 4.508566 2.412577 5.974447 1.409249 2.777288 0.000000 3.703398 7.620246 7.181122 3.805918 4.581797 2.428151 5.993035 2.805574 1.394155 2.399658 0.000000 2.468754 8.097217 7.319382 4.328955 5.070790 2.823198 6.562170 2.458055 2.432917 1.400128 1.399628 0.000000 7.024076 1.380937 1.206766 3.119623 2.503037 4.487562 1.499058 4.987627 5.579753 6.378067 6.839389 7.205101 0.000000 1.447703 9.469372 8.159088 6.159198 6.753689 4.828765 8.205172 3.659558 5.073010 2.421148 4.268030 2.871592 8.456346 0.000000 5.681472 3.825618 4.255189 1.108968 2.184456 2.161504 2.755197 3.389663 2.661445 4.544760 4.035075 4.828289 3.471835 6.946335 0.000000 4.863737 3.401218 3.148248 1.110576 2.182174 2.157584 2.816141 2.686640 3.367730 4.058230 4.530464 4.831012 2.814900 6.263299 1.762603 0.000000 5.664830 4.427780 4.033597 2.177179 1.109062 2.702862 2.166959 3.618028 3.146818 4.629832 4.275222 4.927091 3.444331 6.867400 2.574374 3.098895 0.000000 4.929751 3.972670 2.766383 2.178149 1.111801 2.756010 2.178467 3.043147 3.823380 4.240193 4.823086 5.018446 2.693817 6.266350 3.101445 2.521911 1.772050 0.000000 7.439749 2.370586 3.312491 2.755755 2.191919 4.144188 1.113103 5.167143 4.750596 6.449978 6.119046 6.877735 2.156098 8.785936 2.497959 3.103573 2.584737 3.109467 0.000000 7.471284 2.980491 2.896900 3.499824 2.180943 4.663280 1.113087 5.410706 5.390076 6.643813 6.621552 7.192615 2.130909 8.798041 3.728840 3.865175 2.426433 2.580152 1.772075 0.000000 2.490750 5.552466 4.314729 2.747101 3.337990 2.175175 4.561454 1.087700 3.427257 2.162021 3.892879 3.431167 4.572677 3.937892 3.754529 2.542624 3.937669 2.864685 5.206999 5.307514 0.000000 5.233818 6.188790 6.284940 2.728244 3.482092 2.165622 4.578081 3.410666 1.085905 3.863186 2.153334 3.413417 5.625071 6.139377 2.448177 3.682562 3.098907 4.186032 4.399411 5.232833 4.327198 0.000000 4.608525 8.436006 8.139649 4.677491 5.404018 3.415267 6.753434 3.896010 2.154004 3.389458 1.090450 2.153173 7.712558 4.938202 4.727579 5.469382 4.950218 5.738051 6.767704 7.327808 4.983325 2.477609 0.000000 2.777859 9.175575 8.341212 5.411690 6.117147 3.905961 7.620672 3.444722 3.410811 2.175456 2.157487 1.082796 8.267812 2.597285 5.888158 5.894670 5.916795 6.015641 7.941879 8.214094 4.329577 4.302125 2.475486 0.000000 2.095804 9.859053 8.737854 6.441030 7.233411 5.061280 8.679180 4.025549 5.134314 2.735317 4.205534 2.862159 8.949497 1.093616 7.101798 6.535537 7.344707 6.881792 9.150519 9.354492 4.428299 6.158402 4.749616 2.403541 0.000000 2.095813 9.850063 8.508894 6.441903 6.865391 5.062802 8.362389 4.026612 5.134304 2.735715 4.204960 2.861619 8.763513 1.093594 7.222851 6.707732 6.815503 6.369417 8.956931 8.847624 4.428879 6.157999 4.748589 2.402824 1.812952 0.000000 1.987332 9.856148 8.386217 6.803871 7.337639 5.589606 8.728303 4.299781 6.009661 3.258826 5.310400 3.926252 8.825161 1.097965 7.663504 6.773563 7.549889 6.730866 9.388424 9.305453 4.320001 7.090456 6.023182 3.694078 1.806075 1.806045 0.000000 8.392658 0.993196 2.364804 4.520383 4.347678 5.942008 3.250379 6.414047 7.027901 7.820138 8.317327 8.688787 1.990648 9.839074 4.597909 3.902794 5.295843 4.609341 3.361432 3.822553 5.905546 7.003415 9.179073 9.755383 10.232070 10.294758 10.135390 0.000000 1.4333921 0.2733603 0.2402115 -9.94483 -9.91437 -9.90538 -9.90146 -9.90035 -9.89685 -9.89538 -9.88914 -9.88908 -1.03261 -0.97613 -0.94389 -0.78062 -0.73981 -0.69631 -0.68763 -0.63980 -0.62897 -0.58343 -0.54471 -0.52886 -0.51327 -0.47376 -0.45766 -0.43287 -0.43016 -0.42672 -0.41832 -0.40859 -0.38829 -0.38585 -0.37493 -0.36962 -0.35487 -0.34086 -0.33592 -0.32870 -0.31806 -0.30796 -0.29573 -0.29053 -0.27612 -0.27390 -0.27052 -0.23358 -0.21680 -0.18693 -0.04021 -0.02926 -0.01560 0.04238 0.05481 0.09035 0.09223 0.09616 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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 -18.80121 -18.78528 -18.76392 -10.03357 -9.95538 -9.94483 -9.91437 -9.90538 -9.90146 -9.90035 -9.89685 -9.89538 -9.88914 -9.88908 -1.03261 -0.97613 -0.94389 -0.78062 -0.73981 -0.69631 -0.68763 -0.63980 -0.62897 -0.58343 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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 1.13229 0.85938 0.94370 0.89160 1.02876 1.11511 1.30707 0.18892 0.32499 0.47374 1.13233 0.85941 0.95295 0.87078 1.14724 1.18522 1.12965 0.38221 0.40409 0.35710 1.13245 0.85923 0.97480 0.82464 1.14881 1.09383 1.17015 0.40112 0.19796 0.40499 1.17423 0.81415 0.72147 0.69820 0.87644 0.93285 0.87878 0.08333 0.25223 0.12850 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0.51430 0.24208 0.47393 0.15499 1.2188 1.6288 0.0562 2.0351 -62.8466 -83.8928 -83.6149 -3.7802 -4.1169 -3.9302 13.9382 -7.1081 -6.8301 -3.7802 -4.1169 -3.9302 53.7235 13.3224 4.7624 15.9269 -29.0964 10.4229 -18.9413 -8.8287 8.2842 20.0717 -3848.2175 -841.4658 -221.3309 22.9532 -138.6726 -47.6469 -20.4840 -23.5129 -26.4625 -857.7107 -748.2154 -188.6853 -88.6710 -36.7777 2.1264 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:14,11,5,9,4,12,7,8,6,10,13,2,3,1/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s8;s9;s10s11;s2s3s7;s1;s4;s4;s5;s5;s7;s7;s8;s9;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.490704 0.000000 6.402561 2.319889 0.000000 4.922320 4.389912 3.294188 0.000000 5.537975 3.785251 2.928422 1.554659 0.000000 3.696099 5.845750 4.440593 1.521846 2.549301 0.000000 6.926959 2.408505 2.485963 2.584445 1.541144 3.930762 0.000000 2.381923 6.410920 4.577999 2.543694 3.330356 1.412425 4.715299 0.000000 4.223869 6.890811 5.746633 2.561557 3.442537 1.421819 4.800730 2.440702 0.000000 1.406093 7.814474 5.941678 3.850293 4.578402 2.457708 6.038553 1.416416 2.821352 0.000000 3.757712 8.205660 6.875056 3.855176 4.654009 2.456077 6.098867 2.815335 1.410241 2.436013 0.000000 2.497175 8.627744 6.976114 4.376963 5.137767 2.855603 6.643630 2.460122 2.458549 1.417095 1.414618 0.000000 7.108794 1.405652 1.250487 3.195019 2.557153 4.567597 1.518017 5.047998 5.696713 6.440924 6.953804 7.289714 0.000000 1.463477 9.940977 7.859634 6.254177 6.865040 4.909088 8.303191 3.722630 5.130353 2.453451 4.298287 2.885106 8.553443 0.000000 5.782213 4.519920 3.938029 1.108026 2.181456 2.166480 2.807830 3.419527 2.687964 4.601976 4.081729 4.879026 3.573086 7.042231 0.000000 4.952357 4.024721 2.646452 1.105555 2.173928 2.165786 2.805043 2.711682 3.401359 4.100289 4.578448 4.875478 2.846091 6.359083 1.785738 0.000000 5.828326 4.571689 3.992369 2.184310 1.106692 2.778078 2.168418 3.714449 3.233637 4.751570 4.380350 5.040533 3.486802 7.029725 2.527889 3.086587 0.000000 5.003740 4.092284 2.738836 2.179902 1.105542 2.771597 2.176435 3.071801 3.839103 4.263068 4.838478 5.030486 2.748819 6.342063 3.089286 2.515639 1.778605 0.000000 7.562303 2.560434 3.225363 2.806116 2.203856 4.233174 1.106849 5.239446 4.901282 6.552367 6.279027 7.008636 2.138734 8.918392 2.576560 3.092246 2.588850 3.107075 0.000000 7.563041 2.679395 3.116338 3.537696 2.193838 4.733864 1.108262 5.465870 5.503962 6.712859 6.737642 7.281659 2.123511 8.898086 3.772264 3.851555 2.445593 2.581511 1.765310 0.000000 2.554397 5.960244 3.899783 2.765275 3.385528 2.187288 4.580166 1.095705 3.443860 2.164894 3.910718 3.440376 4.597442 4.014883 3.774505 2.547135 4.024243 2.904532 5.234731 5.332456 0.000000 5.320048 6.824581 6.040995 2.769460 3.557392 2.183284 4.710699 3.434999 1.096472 3.917801 2.177189 3.449282 5.770856 6.204466 2.472857 3.721541 3.176810 4.213743 4.585134 5.378554 4.354670 0.000000 4.658141 9.046584 7.861423 4.734601 5.484128 3.448362 6.879152 3.911502 2.175007 3.428107 1.096175 2.170775 7.845793 4.956086 4.782911 5.526441 5.058977 5.758295 6.955838 7.466590 5.006853 2.505586 0.000000 2.790941 9.707177 8.009754 5.470856 6.193112 3.949498 7.711253 3.458981 3.444983 2.195875 2.177073 1.093979 8.359164 2.584700 5.951001 5.951618 6.041312 6.035312 8.085717 8.312112 4.350344 4.345333 2.493100 0.000000 2.133752 10.431835 8.407864 6.542617 7.350698 5.139892 8.791789 4.091664 5.182404 2.777586 4.223003 2.871176 9.067680 1.107828 7.205523 6.647311 7.502985 6.963243 9.299283 9.467858 4.511829 6.209975 4.747596 2.379023 0.000000 2.133920 10.274933 8.274116 6.537772 6.980102 5.146762 8.468942 4.096830 5.188858 2.779607 4.227218 2.872099 8.871593 1.107860 7.312666 6.803195 6.984208 6.446428 9.100410 8.959249 4.519008 6.219119 4.752985 2.377713 1.809102 0.000000 2.047563 10.367547 8.183619 6.967278 7.519043 5.728509 8.892458 4.429182 6.108770 3.330444 5.364467 3.958184 8.993710 1.100028 7.824045 6.945308 7.774643 6.887770 9.578395 9.468677 4.479471 7.197021 6.052611 3.678490 1.804778 1.804699 0.000000 8.763417 0.995996 2.389462 4.994772 4.516161 6.403444 3.275521 6.813447 7.546201 8.214343 8.824306 9.136163 1.970359 10.224474 5.202805 4.440596 5.396316 4.675211 3.499485 3.568500 6.229775 7.564719 9.716076 10.204277 10.725315 10.633425 10.562519 0.000000 1.4572164 0.2638022 0.2304562 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= 165 165 165 165 165 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 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= 5643 LenP2D= 18875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.30D-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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.101923510406 -652.132630556793 -0.030707046387 -652.317261579623 -0.184631022830 -651.668725276753 0.648536302871 -652.330506341423 -0.661781064670 -652.399457604013 -0.068951262590 -652.400465088985 -0.001007484972 -652.400519219038 -0.000054130053 -652.400528118349 -0.000008899311 -652.400444987360 0.000083130989 -652.400445150018 -0.000000162658 -652.400445234135 -0.000000084117 -652.400445345330 -0.000000111194 -652.400445354499 -0.000000009170 -652.400445355134 -0.000000000634 -652.400445355229 -0.000000000095 -652.400445355248 -0.000000000019 -652.400445355 17 6.499067626282e+02 -3.204277617122e+03 1.061702461531e+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= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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. 4.79523467e-01 6.40803444e-01 2.20997948e-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 0.001680867 -0.012185864 -0.000386132 -0.018259269 0.016837026 0.019847177 0.024409314 -0.063144020 -0.023309280 -0.003404409 -0.000896523 0.007843366 0.002228468 -0.000396592 -0.010390917 -0.009647287 0.000782670 0.007195548 -0.001396971 0.012626193 -0.010014829 0.003087213 0.006526043 -0.000768488 -0.001843280 0.003469482 -0.000293745 -0.009705694 -0.007704760 0.000084003 0.004974012 0.010929067 -0.001203165 0.003971388 -0.000507696 -0.000401251 -0.020353272 0.045645054 0.015810925 -0.006056498 -0.012288681 0.000493338 0.000170714 0.000993972 -0.002953282 0.000245499 -0.000391796 -0.002774033 -0.000192639 -0.000159673 0.002177660 -0.001503276 0.002231894 0.002074540 0.001288446 -0.007236357 -0.000942645 0.001456763 -0.003200891 0.001985365 -0.001087888 -0.004299636 0.000671579 -0.004015051 0.005513582 0.001189909 0.002043742 0.003491216 -0.000030929 0.007533701 -0.000125895 -0.000731335 0.007568380 0.003357402 0.004579837 0.006298756 0.003584168 -0.006048499 0.008233376 -0.000260417 -0.000964498 0.002274895 -0.003188968 -0.002740220 0.063144020 0.011296441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.411340667160 -652.411441041723 -0.000100374563 -652.411440584767 0.000000456956 -652.411371043899 0.000069540868 -652.411369520954 0.000001522945 -652.411371519741 -0.000001998787 -652.411371515192 0.000000004549 -652.411371525047 -0.000000009855 -652.411371525870 -0.000000000823 -652.411371525931 -0.000000000061 -652.411371525946 -0.000000000015 -652.411371526 11 6.492241267590e+02 -3.182790979226e+03 1.051439107973e+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= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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 -18.812087 -18.786042 -18.770427 -10.040644 -9.957644 -9.946787 -9.920353 -9.908932 -9.902953 -9.900890 -9.899826 -9.894394 -9.892810 -9.891857 -1.018375 -0.961324 -0.938429 -0.771942 -0.733829 -0.691395 -0.679541 -0.637590 -0.625141 -0.579771 -0.539311 -0.525523 -0.511377 -0.467964 -0.454101 -0.428733 -0.425820 -0.425366 -0.413011 -0.407734 -0.387631 -0.383163 -0.370060 -0.363939 -0.354635 -0.339567 -0.334721 -0.327315 -0.316250 -0.306334 -0.295268 -0.293220 -0.277667 -0.271864 -0.266366 -0.236139 -0.213336 -0.186781 -0.053892 -0.031594 -0.019169 0.036496 0.048927 0.083663 0.093160 0.094950 0.102265 0.116373 0.125535 0.133319 0.141453 0.142725 0.154044 0.161856 0.167929 0.171824 0.173234 0.177126 0.185361 0.196032 0.201761 0.206305 0.227054 0.234335 0.235956 0.239232 0.244467 0.268628 0.278572 0.287712 0.302886 0.304284 0.308006 0.322231 0.332826 0.340443 0.351786 0.363120 0.366287 0.374844 0.380173 0.385735 0.396352 0.410709 0.415837 0.416693 0.423218 0.430349 0.439501 0.454698 0.478573 0.484883 0.486707 0.511849 0.534110 0.551643 0.570427 0.583094 0.604944 0.626940 0.629747 0.653066 0.662804 0.672947 0.724428 0.734798 0.751430 0.775172 0.790683 0.794991 0.810854 0.829751 0.860648 0.866575 0.898712 0.924811 0.934271 0.947599 0.987875 1.012815 1.031940 1.036363 1.047399 1.062153 1.081195 1.101392 1.103350 1.112052 1.144441 1.183962 1.204173 1.248531 1.266375 1.321247 1.367739 1.416660 1.489645 1.573621 1.701030 1.786972 22.308250 22.382604 22.516747 22.536050 22.554213 22.581287 22.647181 22.664968 22.687534 22.711681 22.789782 41.451785 41.529931 41.564021 29.116106 29.116553 29.117130 15.958290 15.956940 15.958363 15.956040 15.955828 15.955874 15.958193 15.954853 15.956679 15.954979 15.953489 2.510535 2.537936 2.857845 1.510336 1.434722 1.577000 1.638874 1.607865 1.642471 1.630600 1.504992 1.702786 1.497990 1.255865 1.394335 1.352326 1.322648 1.455911 2.122023 1.155902 1.299000 1.334764 1.245509 1.434303 1.502492 1.460255 1.825418 1.209133 1.430918 1.288123 1.569127 1.335663 2.327311 1.986054 1.491910 2.409143 1.209158 1.671506 2.255310 1.397184 1.602376 1.556885 1.890611 1.173717 1.206587 1.175792 1.544304 1.181358 1.237242 1.706010 1.568544 1.123304 1.286532 1.502726 1.437198 1.194459 1.753244 1.229535 1.626258 1.360366 1.683196 1.671095 1.438365 1.239467 1.270061 1.083329 1.303650 1.146343 1.257247 1.329214 2.030936 1.436692 1.549781 1.629988 1.429975 1.680748 1.604773 2.083885 1.641427 1.571997 1.788871 1.927604 2.081132 2.258710 1.709913 1.826295 2.099235 2.091164 1.917851 1.807280 2.214263 1.671856 2.951470 2.022091 2.074792 2.231700 2.131588 2.387360 2.645168 2.856164 2.291636 2.322335 2.102563 2.363922 2.303191 2.616852 2.463023 2.572288 2.596345 2.630669 2.643813 2.887301 2.972864 2.769275 3.024530 2.876097 2.901088 2.891021 2.922793 2.944569 2.813315 2.987077 2.502080 2.709417 2.972001 2.690063 2.636794 2.559517 2.903651 2.677043 2.625997 2.825131 2.698053 2.759318 2.780489 2.846718 2.964786 4.788706 5.188302 5.391294 57.409150 57.403124 57.390767 57.412668 57.406517 57.407443 57.396467 57.382422 57.386136 57.398148 57.382648 105.854766 105.842016 105.841653 6.492241267590D+02 PT2433.600S 2018-04-15T08:37:16.000+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 -0.265570 -0.420998 -0.207986 -0.560186 -0.409422 0.550751 -0.478511 -0.552892 -0.459966 0.343387 -0.209573 -0.401125 0.181590 -0.539937 0.205165 0.226185 0.230417 0.244522 0.241909 0.243593 0.271753 0.238523 0.221908 0.247758 0.222023 0.221982 0.243615 0.371083 0.00000 -9.94679 -9.92035 -9.90893 -9.90295 -9.90089 -9.89983 -9.89439 -9.89281 -9.89186 -1.01838 -0.96132 -0.93843 -0.77194 -0.73383 -0.69140 -0.67954 -0.63759 -0.62514 -0.57977 -0.53931 -0.52552 -0.51138 -0.46796 -0.45410 -0.42873 -0.42582 -0.42537 -0.41301 -0.40773 -0.38763 -0.38316 -0.37006 -0.36394 -0.35463 -0.33957 -0.33472 -0.32732 -0.31625 -0.30633 -0.29527 -0.29322 -0.27767 -0.27186 -0.26637 -0.23614 -0.21334 -0.18678 -0.05389 -0.03159 -0.01917 0.03650 0.04893 0.08366 0.09316 0.09495 0.10227 0.11637 0.12553 0.13332 0.14145 0.14272 0.15404 0.16186 0.16793 0.17182 0.17323 0.17713 0.18536 0.19603 0.20176 0.20630 0.22705 0.23433 0.23596 0.23923 0.24447 0.26863 0.27857 0.28771 0.30289 0.30428 0.30801 0.32223 0.33283 0.34044 0.35179 0.36312 0.36629 0.37484 0.38017 0.38573 0.39635 0.41071 0.41584 0.41669 0.42322 0.43035 0.43950 0.45470 0.47857 0.48488 0.48671 0.51185 0.53411 0.55164 0.57043 0.58309 0.60494 0.62694 0.62975 0.65307 0.66280 0.67295 0.72443 0.73480 0.75143 0.77517 0.79068 0.79499 0.81085 0.82975 0.86065 0.86658 0.89871 0.92481 0.93427 0.94760 0.98788 1.01281 1.03194 1.03636 1.04740 1.06215 1.08120 1.10139 1.10335 1.11205 1.14444 1.18396 1.20417 1.24853 1.26637 1.32125 1.36774 1.41666 1.48965 1.57362 1.70103 1.78697 22.30825 22.38260 22.51675 22.53605 22.55421 22.58129 22.64718 22.66497 22.68753 22.71168 22.78978 41.45178 41.52993 41.56402 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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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 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 1.13234 0.85936 0.94547 0.90227 1.01871 1.10267 1.30685 0.19933 0.33029 0.47575 1.13238 0.85935 0.95487 0.89141 1.05726 1.15819 1.22586 0.28930 0.37957 0.46907 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0.51356 0.26535 0.51114 0.25208 0.50594 0.24724 0.50533 0.23482 0.51075 0.22182 0.51640 0.25320 0.51656 0.26500 0.51588 0.24359 0.51178 0.26878 0.51184 0.26922 0.51319 0.24308 0.47329 0.15176 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 -0.273049 -0.417258 -0.237265 -0.567615 -0.382164 0.529489 -0.491401 -0.536386 -0.444446 0.340954 -0.215671 -0.381999 0.195736 -0.537396 0.195661 0.244406 0.221080 0.236789 0.246815 0.259851 0.267426 0.230408 0.218442 0.240525 0.219444 0.218945 0.243728 0.374951 0.00000 1.89937679e-01 5.81898981e-01 -2.63009119e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4828 1.4790 -0.6685 1.6934 -59.8671 -82.2601 -84.4650 -1.0625 -2.8141 -0.4314 15.6636 -6.7294 -8.9343 -1.0625 -2.8141 -0.4314 49.9205 9.1888 -2.1477 2.5996 -50.7734 2.2790 -17.4598 -7.4569 0.3583 7.6007 -4014.9405 -857.4090 -193.6915 132.9645 -137.9767 -15.4436 3.8399 3.1378 -6.0732 -816.4226 -799.5627 -189.8066 -36.4424 -14.7215 -5.9733 0 -652.4113715 8.662E-9 1.017E-5 11.6455264,-5.0031276,-6.6423989,-0.789969,-2.0922063,-0.3207349 C01[X(C11H14O3)] 0.1899377 0.581899 -0.2630091 @ 0.000001220 0.000006343 -0.000001736 0.000039090 -0.000009042 -0.000004154 0.000019488 -0.000018932 0.000006682 -0.000006239 0.000003019 -0.000016903 0.000015320 -0.000002346 0.000011480 0.000000525 -0.000004290 0.000003393 -0.000015052 0.000006166 -0.000016663 -0.000000318 0.000005591 -0.000000259 -0.000000342 0.000001421 -0.000003042 0.000003939 -0.000006310 0.000004673 0.000000594 0.000000025 -0.000002543 -0.000001923 0.000000950 -0.000003150 -0.000062831 0.000020014 0.000011143 -0.000004933 -0.000000641 0.000001010 0.000000231 0.000003482 0.000001906 0.000001048 0.000001494 0.000000696 -0.000000889 -0.000004322 0.000000316 0.000000206 -0.000004207 -0.000001038 0.000002758 -0.000000757 0.000007384 0.000005440 -0.000003323 0.000007145 0.000000349 0.000000144 0.000000723 -0.000000829 0.000000604 -0.000004393 -0.000000582 0.000000264 -0.000004818 0.000001414 -0.000000507 -0.000003054 0.000000704 0.000002877 -0.000000504 0.000000507 0.000000017 -0.000000354 0.000001680 0.000000185 0.000001261 -0.000000573 0.000002081 0.000004799 180.11589999999995 AuxInfo=1/0/N:14,11,5,9,4,12,7,8,6,10,13,2,3,1/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s8;s9;s10s11;s2s3s7;s1;s4;s4;s5;s5;s7;s7;s8;s9;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000287583 EM64L-G09RevD.01 15-Apr-2018 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:14,11,5,9,4,12,7,8,6,10,13,2,3,1/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s8;s9;s10s11;s2s3s7;s1;s4;s4;s5;s5;s7;s7;s8;s9;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5281.inp" -scrdir="/scratch/" chk=000287583-Freq.chk nprocshared=4 mem=3GB #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 000287583 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| 0.000062 0.000011 0.015102 0.005761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.998918e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.7163644942 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:14,11,5,9,4,12,7,8,6,10,13,2,3,1/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s8;s9;s10s11;s2s3s7;s1;s4;s4;s5;s5;s7;s7;s8;s9;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.490704 0.000000 6.402561 2.319888 0.000000 4.922320 4.389912 3.294189 0.000000 5.537975 3.785251 2.928422 1.554659 0.000000 3.696099 5.845750 4.440594 1.521846 2.549301 0.000000 6.926959 2.408505 2.485963 2.584445 1.541145 3.930762 0.000000 2.381924 6.410920 4.577999 2.543694 3.330356 1.412425 4.715299 0.000000 4.223869 6.890810 5.746633 2.561557 3.442537 1.421818 4.800730 2.440702 0.000000 1.406093 7.814474 5.941678 3.850293 4.578402 2.457708 6.038553 1.416416 2.821351 0.000000 3.757712 8.205661 6.875057 3.855176 4.654010 2.456077 6.098868 2.815335 1.410241 2.436013 0.000000 2.497174 8.627744 6.976114 4.376963 5.137767 2.855603 6.643631 2.460122 2.458548 1.417095 1.414618 0.000000 7.108795 1.405651 1.250487 3.195020 2.557153 4.567598 1.518016 5.047998 5.696713 6.440924 6.953805 7.289714 0.000000 1.463478 9.940977 7.859635 6.254177 6.865041 4.909089 8.303192 3.722631 5.130353 2.453451 4.298287 2.885106 8.553444 0.000000 5.782214 4.519920 3.938029 1.108026 2.181456 2.166480 2.807830 3.419527 2.687964 4.601976 4.081730 4.879027 3.573086 7.042232 0.000000 4.952357 4.024721 2.646452 1.105555 2.173927 2.165787 2.805043 2.711681 3.401359 4.100289 4.578448 4.875478 2.846091 6.359083 1.785738 0.000000 5.828326 4.571689 3.992369 2.184310 1.106692 2.778079 2.168418 3.714450 3.233638 4.751570 4.380351 5.040533 3.486802 7.029726 2.527890 3.086587 0.000000 5.003740 4.092284 2.738836 2.179902 1.105543 2.771598 2.176435 3.071801 3.839104 4.263068 4.838479 5.030486 2.748819 6.342064 3.089287 2.515639 1.778605 0.000000 7.562304 2.560433 3.225363 2.806116 2.203856 4.233175 1.106848 5.239447 4.901282 6.552367 6.279028 7.008637 2.138734 8.918393 2.576560 3.092246 2.588851 3.107075 0.000000 7.563042 2.679395 3.116338 3.537697 2.193839 4.733864 1.108262 5.465871 5.503962 6.712859 6.737642 7.281659 2.123511 8.898087 3.772264 3.851555 2.445593 2.581511 1.765310 0.000000 2.554397 5.960244 3.899783 2.765276 3.385528 2.187288 4.580167 1.095705 3.443859 2.164893 3.910718 3.440376 4.597443 4.014883 3.774505 2.547135 4.024243 2.904533 5.234731 5.332456 0.000000 5.320048 6.824580 6.040995 2.769460 3.557391 2.183283 4.710699 3.434998 1.096472 3.917801 2.177189 3.449282 5.770855 6.204466 2.472857 3.721540 3.176810 4.213742 4.585134 5.378554 4.354670 0.000000 4.658140 9.046584 7.861424 4.734600 5.484128 3.448362 6.879153 3.911502 2.175007 3.428108 1.096175 2.170775 7.845793 4.956086 4.782911 5.526441 5.058977 5.758295 6.955838 7.466591 5.006853 2.505586 0.000000 2.790941 9.707177 8.009754 5.470855 6.193111 3.949498 7.711253 3.458981 3.444983 2.195876 2.177072 1.093979 8.359164 2.584700 5.951002 5.951618 6.041312 6.035312 8.085718 8.312112 4.350344 4.345333 2.493100 0.000000 2.133752 10.431835 8.407865 6.542617 7.350698 5.139892 8.791790 4.091664 5.182403 2.777586 4.223002 2.871176 9.067681 1.107827 7.205524 6.647311 7.502985 6.963243 9.299284 9.467859 4.511829 6.209975 4.747596 2.379023 0.000000 2.133920 10.274933 8.274116 6.537772 6.980102 5.146762 8.468943 4.096830 5.188858 2.779607 4.227217 2.872099 8.871593 1.107861 7.312667 6.803195 6.984208 6.446428 9.100411 8.959249 4.519008 6.219119 4.752984 2.377713 1.809103 0.000000 2.047562 10.367546 8.183619 6.967278 7.519043 5.728508 8.892457 4.429181 6.108769 3.330443 5.364466 3.958184 8.993710 1.100027 7.824044 6.945307 7.774642 6.887769 9.578395 9.468676 4.479471 7.197020 6.052610 3.678489 1.804778 1.804699 0.000000 8.763417 0.995997 2.389461 4.994772 4.516161 6.403445 3.275521 6.813446 7.546201 8.214342 8.824306 9.136163 1.970359 10.224474 5.202805 4.440596 5.396316 4.675211 3.499485 3.568501 6.229775 7.564719 9.716076 10.204276 10.725315 10.633425 10.562519 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:14,11,5,9,4,12,7,8,6,10,13,2,3,1/CRV:2.3,4.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1CCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s1s8;s9;s10s11;s2s3s7;s1;s4;s4;s5;s5;s7;s7;s8;s9;s11;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4572164 0.2638022 0.2304562 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= 5643 LenP2D= 18875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.30D-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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.118167979937 -652.105277820787 0.012890159150 -652.291927637838 -0.186649817051 -651.701639421339 0.590288216499 -652.359277748548 -0.657638327209 -652.409522828971 -0.050245080423 -652.411346622503 -0.001823793532 -652.411427270440 -0.000080647937 -652.411436283595 -0.000009013156 -652.411369247176 0.000067036419 -652.411369407277 -0.000000160101 -652.411369480323 -0.000000073045 -652.411369572321 -0.000000091998 -652.411369594726 -0.000000022404 -652.411369595829 -0.000000001103 -652.411369595924 -0.000000000095 -652.411369595953 -0.000000000029 -652.411369595946 0.000000000007 -652.411369596 18 6.492241338639e+02 -3.182790988759e+03 1.051439120805e+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= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191937. 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= 2.53D+02 8.55D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 8.51D+01 2.34D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 4.01D-01 7.05D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.98D-04 1.34D-03. 49 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 2.20D-08 1.16D-05. 7 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 2.13D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 5.81D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 394 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.863 9.978 133.615 -7.614 2.213 75.928 275.027 27.086 271.836 -17.894 5.857 119.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1099.200S 2018-04-15T08:41:58.000+02:00 -18.81209 -18.78604 -18.77043 -10.04064 -9.95764 -9.94679 -9.92035 -9.90893 -9.90295 -9.90089 -9.89983 -9.89439 -9.89281 -9.89186 -1.01838 -0.96132 -0.93843 -0.77194 -0.73383 -0.69140 -0.67954 -0.63759 -0.62514 -0.57977 -0.53931 -0.52552 -0.51138 -0.46796 -0.45410 -0.42873 -0.42582 -0.42537 -0.41301 -0.40773 -0.38763 -0.38316 -0.37006 -0.36394 -0.35463 -0.33957 -0.33472 -0.32731 -0.31625 -0.30633 -0.29527 -0.29322 -0.27767 -0.27186 -0.26637 -0.23614 -0.21334 -0.18678 -0.05389 -0.03159 -0.01917 0.03650 0.04893 0.08366 0.09316 0.09495 0.10227 0.11637 0.12553 0.13332 0.14145 0.14272 0.15404 0.16186 0.16793 0.17182 0.17323 0.17713 0.18536 0.19603 0.20176 0.20630 0.22705 0.23433 0.23596 0.23923 0.24447 0.26863 0.27857 0.28771 0.30289 0.30428 0.30801 0.32223 0.33283 0.34044 0.35179 0.36312 0.36629 0.37484 0.38017 0.38573 0.39635 0.41071 0.41584 0.41669 0.42322 0.43035 0.43950 0.45470 0.47857 0.48488 0.48671 0.51185 0.53411 0.55164 0.57043 0.58309 0.60494 0.62694 0.62975 0.65307 0.66280 0.67295 0.72443 0.73480 0.75143 0.77517 0.79068 0.79499 0.81085 0.82975 0.86065 0.86657 0.89871 0.92481 0.93427 0.94760 0.98787 1.01282 1.03194 1.03636 1.04740 1.06215 1.08120 1.10139 1.10335 1.11205 1.14445 1.18396 1.20417 1.24853 1.26638 1.32125 1.36774 1.41666 1.48965 1.57362 1.70103 1.78697 22.30825 22.38260 22.51675 22.53605 22.55421 22.58129 22.64718 22.66497 22.68753 22.71168 22.78978 41.45178 41.52993 41.56402 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 -0.273050 -0.417256 -0.237262 -0.567609 -0.382174 0.529496 -0.491403 -0.536392 -0.444442 0.340956 -0.215673 -0.381998 0.195727 -0.537396 0.195657 0.244404 0.221080 0.236792 0.246818 0.259853 0.267427 0.230405 0.218442 0.240526 0.219444 0.218944 0.243729 0.374952 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 -0.273050 -0.042304 -0.237262 -0.127547 0.075699 0.529496 0.015268 -0.268965 -0.214037 0.340956 0.002769 -0.141472 0.195727 0.144722 0.00000 -1.92565628e-01 5.81997456e-01 2.60886425e-01 1.72862598e+02 9.97849566e+00 1.33614640e+02 -7.61398282e+00 2.21262071e+00 7.59275966e+01 -16.5492 -4.5091 -0.0010 -0.0009 -0.0007 7.7013 19.4573 27.1187 32.3540 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 12.8812 27.0616 32.2543 67.9919 98.0527 113.2207 201.2535 212.3705 229.2899 261.2137 266.8416 282.2665 327.0665 441.5505 452.4219 465.6784 496.7833 540.3401 556.8680 581.3627 629.5590 643.4255 698.9502 725.9187 750.4955 782.5287 821.9364 852.8820 874.0403 897.3601 903.6520 963.3206 981.3179 997.9629 1015.5918 1033.4662 1048.8254 1082.8651 1098.5669 1112.6679 1144.5289 1158.7667 1165.9108 1185.2427 1207.4389 1249.6276 1256.4735 1278.1130 1297.2619 1305.9523 1348.4201 1365.2549 1388.7519 1432.6811 1434.7118 1448.3148 1461.9399 1467.1044 1475.1317 1476.9227 1484.2680 1588.4067 1619.9460 1667.5189 2956.3553 2983.6832 2991.2771 3002.7087 3039.4620 3042.6509 3047.5246 3070.6122 3120.4888 3122.5008 3141.3345 3146.9025 3165.8290 3511.3539 3.7768 5.3269 8.6596 3.3784 4.1679 3.8609 1.7339 2.4858 2.6444 3.7295 1.8810 2.9667 2.8748 4.1455 3.1742 4.0950 1.9007 4.3277 4.6182 3.8739 4.0503 1.3846 2.1974 3.4561 1.6526 1.6482 2.3678 2.1181 1.4481 2.5366 1.8661 1.3239 5.4831 2.3993 3.4840 2.5023 2.6549 1.8009 1.7036 1.2606 1.5619 1.3069 1.3846 1.2379 1.2588 1.9519 2.1372 1.3299 1.3545 1.2606 1.4687 1.7903 8.1082 1.3056 1.1082 2.1364 1.0925 1.0501 1.0929 2.3587 1.1137 6.1258 6.6537 7.9916 1.0331 1.0609 1.0614 1.0621 1.0983 1.1038 1.0976 1.1036 1.0865 1.0989 1.0931 1.0923 1.0962 1.0639 0.0004 0.0023 0.0053 0.0092 0.0236 0.0292 0.0414 0.0661 0.0819 0.1499 0.0789 0.1393 0.1812 0.4762 0.3828 0.5232 0.2764 0.7445 0.8438 0.7714 0.9458 0.3377 0.6325 1.0730 0.5484 0.5947 0.9425 0.9078 0.6518 1.2035 0.8978 0.7239 3.1110 1.4079 2.1172 1.5746 1.7207 1.2442 1.2114 0.9195 1.2055 1.0339 1.1090 1.0246 1.0813 1.7958 1.9879 1.2800 1.3431 1.2668 1.5734 1.9661 9.2135 1.5789 1.3440 2.6404 1.3758 1.3317 1.4012 3.0314 1.4455 9.1062 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