Gaussian 09 GINC-KIMIK2025 CBGUSER 000221648 EM64L-G09RevD.01 4-Dec-2017 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:14,13,11,12,8,9,10,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.1/rA:28OOO1CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1;s1s3s4;s5;s5;s2s6;s8;s9;s11s12;s2;s4;s4;s6;s6;s10;s10;s8;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25445.inp" -scrdir="/scratch/" chk=000221648.chk nprocshared=4 mem=7GB #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 000221648 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 6 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 14 6 7 10 14 7 5 7 15 16 8 9 10 17 18 11 21 12 22 19 20 13 23 13 24 25 26 27 28 1.461 1.3789 1.4484 1.4381 1.2061 1.505 1.5058 1.1159 1.1145 1.4035 1.402 1.5256 1.1016 1.1127 1.3961 1.0932 1.3983 1.088 1.1029 1.1059 1.3994 1.0893 1.3978 1.0889 1.0881 1.0938 1.098 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 5 5 5 7 7 15 4 4 8 1 1 1 10 10 17 1 1 3 5 5 11 5 5 12 2 2 2 6 6 19 8 8 13 9 9 13 11 11 12 2 2 2 26 26 27 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 14 7 15 16 15 16 16 8 9 9 10 17 18 17 18 18 3 4 4 11 21 21 12 22 22 6 19 20 19 20 20 13 23 23 13 24 24 12 25 25 26 27 28 27 28 28 118.2035 113.6001 112.0511 109.4893 111.2145 108.4126 109.9527 105.4712 120.2554 119.8065 119.9255 105.6487 104.6556 110.5433 113.7657 111.5631 110.3251 122.269 107.9887 129.7371 119.9116 119.8232 120.2584 119.8298 120.4281 119.7419 103.3861 109.0432 110.0235 112.7556 111.5377 109.8861 120.2171 119.7749 120.0079 120.2646 119.7451 119.9902 119.8506 120.0436 120.1056 110.7169 102.389 110.7772 110.5892 111.3759 110.6634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 14 14 14 10 10 10 7 7 15 15 16 16 5 5 15 15 16 16 4 4 9 9 4 4 8 8 1 1 1 17 17 17 18 18 18 5 5 21 21 5 5 22 22 8 8 23 23 9 9 24 24 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 6 6 6 7 7 10 10 10 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 10 17 18 3 4 6 19 20 26 27 28 8 9 8 9 8 9 1 3 1 3 1 3 11 21 11 21 12 22 12 22 2 19 20 2 19 20 2 19 20 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 130.5914 -109.0213 9.7564 1.4661 -177.783 176.0785 -63.7383 56.8449 -62.1504 179.9438 61.9249 -51.5367 129.7518 68.785 -109.9265 -175.0529 6.2355 -120.2831 60.5425 118.7709 -60.4035 3.9392 -175.2352 -178.5323 2.4158 0.1777 -178.8742 178.4277 -1.7064 -0.2881 179.5778 -124.5178 117.8675 -6.3334 121.2496 3.6349 -120.566 -4.3492 -121.9638 113.8352 0.0868 -179.8296 179.1345 -0.7819 0.135 -179.9635 -179.7318 0.1696 -0.2402 179.9039 179.6761 -0.1799 0.1288 179.9847 -179.7724 0.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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= 5569 LenP2D= 18464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.81D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00154 0.00299 0.00620 0.00756 0.01129 0.01517 0.02058 0.02084 0.02091 0.02105 0.02107 0.02113 0.02114 0.02123 0.02240 0.04216 0.05131 0.05373 0.05494 0.05651 0.05994 0.06257 0.09833 0.09938 0.10514 0.10920 0.11344 0.13187 0.13207 0.13518 0.15971 0.15992 0.15995 0.16004 0.16009 0.16027 0.16104 0.16401 0.21621 0.21877 0.21987 0.22004 0.22841 0.23137 0.23524 0.25000 0.25245 0.26539 0.27528 0.30923 0.31663 0.31922 0.32060 0.32213 0.32628 0.32990 0.33331 0.33403 0.33910 0.34297 0.34397 0.34425 0.34557 0.34905 0.34963 0.35041 0.35108 0.39018 0.41316 0.41730 0.41916 0.45312 0.45800 0.45897 0.46652 0.49180 0.87208 RFO step: Lambda=-2.95834176D-09. 1 2 0.00076647 0.00000027 0.00000011 0.00000000 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 2.81835 2.63464 2.76368 2.76042 2.36808 2.89259 2.88085 2.09039 2.08057 2.68133 2.67719 2.86830 2.08882 2.08529 2.66864 2.07106 2.67302 2.07280 2.10563 2.10149 2.67391 2.07102 2.67077 2.07106 2.07082 2.09953 2.08066 2.10099 2.02362 1.95992 1.95696 1.91385 1.92974 1.86301 1.90529 1.89284 2.10582 2.09958 2.07774 1.87763 1.88860 1.90865 1.94658 1.93949 1.90184 2.15062 1.93697 2.19555 2.10098 2.08318 2.09894 2.10461 2.08686 2.09172 1.88457 1.92402 1.93732 1.90480 1.92215 1.89092 2.10003 2.08939 2.09376 2.09610 2.09068 2.09640 2.08689 2.09858 2.09772 1.94655 1.85328 1.94934 1.90838 1.89789 1.90755 2.97435 -1.20343 0.86602 -0.00110 3.13083 3.07686 -1.12691 0.96838 -1.06851 3.13722 1.05924 -1.03854 2.11323 1.02771 -2.10371 3.11401 -0.01741 -1.89473 1.23689 2.29235 -0.85922 0.24979 -2.90178 -3.12736 0.02859 0.00419 -3.12305 3.12557 -0.01448 -0.00601 3.13712 -1.35965 2.83196 0.75826 2.85506 0.76349 -1.31020 0.72917 -1.36240 2.84709 0.00068 -3.14151 3.12779 -0.01440 0.00296 -3.13850 -3.14017 0.00156 -0.00378 3.13861 3.13841 -0.00238 0.00197 -3.14042 -3.13975 0.00103 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 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 0.00000 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 -0.00006 0.00005 0.00004 0.00000 0.00001 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 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 -0.00002 0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00006 -0.00007 -0.00003 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00016 -0.00017 -0.00023 0.00003 0.00011 -0.00054 -0.00050 -0.00050 0.00046 0.00047 0.00047 0.00014 0.00016 0.00013 0.00015 0.00011 0.00013 -0.00038 -0.00030 -0.00036 -0.00027 -0.00036 -0.00027 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00005 -0.00005 -0.00008 -0.00006 -0.00006 -0.00010 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 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 0.00006 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00003 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00044 -0.00047 -0.00047 0.00008 0.00000 -0.00013 -0.00015 -0.00013 0.00013 0.00014 0.00013 0.00011 0.00010 0.00016 0.00014 0.00011 0.00010 0.00003 -0.00006 -0.00001 -0.00010 0.00002 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00004 0.00008 0.00009 0.00008 0.00006 0.00006 0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00005 -0.00001 0.00002 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00009 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00008 -0.00005 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00059 -0.00064 -0.00070 0.00011 0.00012 -0.00068 -0.00065 -0.00063 0.00059 0.00061 0.00060 0.00025 0.00026 0.00029 0.00030 0.00021 0.00022 -0.00036 -0.00035 -0.00037 -0.00037 -0.00033 -0.00033 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00006 0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 2.81834 2.63467 2.76372 2.76040 2.36810 2.89260 2.88080 2.09040 2.08057 2.68132 2.67719 2.86828 2.08884 2.08529 2.66865 2.07106 2.67302 2.07280 2.10561 2.10149 2.67391 2.07102 2.67077 2.07106 2.07082 2.09953 2.08066 2.10098 2.02366 1.95991 1.95704 1.91382 1.92972 1.86301 1.90528 1.89280 2.10587 2.09952 2.07775 1.87763 1.88860 1.90866 1.94654 1.93958 1.90180 2.15060 1.93697 2.19556 2.10097 2.08318 2.09895 2.10461 2.08686 2.09171 1.88456 1.92401 1.93730 1.90483 1.92212 1.89095 2.10004 2.08939 2.09375 2.09609 2.09068 2.09641 2.08689 2.09857 2.09772 1.94655 1.85328 1.94936 1.90837 1.89789 1.90756 2.97376 -1.20408 0.86532 -0.00099 3.13094 3.07618 -1.12757 0.96776 -1.06793 3.13783 1.05984 -1.03829 2.11348 1.02800 -2.10341 3.11423 -0.01719 -1.89509 1.23653 2.29198 -0.85958 0.24946 -2.90210 -3.12735 0.02861 0.00419 -3.12303 3.12556 -0.01451 -0.00602 3.13710 -1.35965 2.83196 0.75822 2.85509 0.76351 -1.31022 0.72923 -1.36234 2.84711 0.00069 -3.14151 3.12778 -0.01442 0.00297 -3.13850 -3.14016 0.00156 -0.00379 3.13860 3.13841 -0.00238 0.00197 -3.14042 -3.13975 0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.002547 0.000766 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.333537e-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 6 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 14 6 7 10 14 7 5 7 15 16 8 9 10 17 18 11 21 12 22 19 20 13 23 13 24 25 26 27 28 1.4914 1.3942 1.4625 1.4608 1.2531 1.5307 1.5245 1.1062 1.101 1.4189 1.4167 1.5178 1.1054 1.1035 1.4122 1.096 1.4145 1.0969 1.1142 1.1121 1.415 1.0959 1.4133 1.096 1.0958 1.111 1.101 1.1118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 5 5 5 7 7 15 4 4 8 1 1 1 10 10 17 1 1 3 5 5 11 5 5 12 2 2 2 6 6 19 8 8 13 9 9 13 11 11 12 2 2 2 26 26 27 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 14 7 15 16 15 16 16 8 9 9 10 17 18 17 18 18 3 4 4 11 21 21 12 22 22 6 19 20 19 20 20 13 23 23 13 24 24 12 25 25 26 27 28 27 28 28 115.9448 112.2951 112.1253 109.6553 110.5661 106.7425 109.1649 108.4516 120.6547 120.2968 119.046 107.5802 108.2087 109.3579 111.5308 111.1247 108.9677 123.2216 110.9801 125.7957 120.3771 119.3575 120.2603 120.5851 119.5681 119.8467 107.9781 110.2382 111.0003 109.137 110.131 108.3418 120.3231 119.7133 119.9636 120.0976 119.7874 120.115 119.5701 120.2396 120.1902 111.5291 106.1854 111.6892 109.3424 108.741 109.2948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 14 14 14 10 10 10 7 7 15 15 16 16 5 5 15 15 16 16 4 4 9 9 4 4 8 8 1 1 1 17 17 17 18 18 18 5 5 21 21 5 5 22 22 8 8 23 23 9 9 24 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 6 6 6 7 7 10 10 10 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 10 17 18 3 4 6 19 20 26 27 28 8 9 8 9 8 9 1 3 1 3 1 3 11 21 11 21 12 22 12 22 2 19 20 2 19 20 2 19 20 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 170.4178 -68.9516 49.6191 -0.0629 179.3832 176.2909 -64.5674 55.4843 -61.2214 179.7497 60.6899 -59.5037 121.079 58.8835 -120.5339 178.4197 -0.9976 -108.5603 70.8684 131.3419 -49.2294 14.3118 -166.2595 -179.1845 1.6378 0.2401 -178.9376 179.0822 -0.8299 -0.3445 179.7435 -77.9025 162.2591 43.4453 163.5831 43.7447 -75.0691 41.7786 -78.0598 163.1264 0.0391 -179.9953 179.2094 -0.8251 0.1696 -179.8227 -179.9186 0.0891 -0.2169 179.8293 179.8177 -0.1362 0.113 -179.9331 -179.8947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,13,11,12,8,9,10,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.1/rA:28OOO1CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1;s1s3s4;s5;s5;s2s6;s8;s9;s11s12;s2;s4;s4;s6;s6;s10;s10;s8;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.360963 0.000000 2.265361 4.182979 0.000000 2.334782 5.334458 2.458450 0.000000 3.426952 6.596099 3.099896 1.504977 0.000000 1.461010 2.334143 2.726647 3.717175 4.713690 0.000000 1.378905 4.136229 1.206092 1.505778 2.496780 2.437241 0.000000 4.190402 7.079234 3.056913 2.522561 1.403504 5.243335 3.004490 0.000000 4.237119 7.560565 4.397187 2.515612 1.402028 5.568045 3.640967 2.428751 0.000000 2.379980 1.448377 3.924137 4.559851 5.790970 1.525561 3.511306 6.483330 6.567862 0.000000 5.433134 8.383390 4.332232 3.803636 2.423445 6.441052 4.334894 1.396094 2.799127 7.748613 0.000000 5.471317 8.794631 5.361190 3.800233 2.423103 6.709569 4.798283 2.797776 1.398333 7.821686 2.420639 0.000000 5.979128 9.162835 5.338309 4.304974 2.800257 7.092349 5.081575 2.423596 2.424779 8.347073 1.399380 1.397841 0.000000 4.544558 1.438092 5.478963 6.393351 7.757255 3.673311 5.356101 8.323931 8.676091 2.415303 9.663259 9.969546 10.416299 0.000000 3.065077 5.576606 2.814990 1.115882 2.151914 4.352668 2.138694 2.886633 3.175737 5.004173 4.173926 4.378858 4.781696 6.501907 0.000000 2.328359 5.361262 3.309778 1.114539 2.172808 3.785640 2.157534 3.449597 2.614100 4.375755 4.595486 4.010044 4.820763 6.294451 1.775081 0.000000 2.040245 3.128590 3.318939 4.219596 4.960265 1.101640 3.029141 5.475054 5.642850 2.212582 6.521871 6.665466 7.057957 4.417006 5.035758 4.226145 0.000000 2.124521 2.302286 2.284110 3.986727 4.910069 1.112699 2.516427 5.158256 5.958032 2.193895 6.359431 7.023877 7.200986 3.736139 4.480232 4.331975 1.817487 0.000000 3.139436 2.087226 4.854063 5.395604 6.541253 2.201193 4.401562 7.289211 7.173340 1.102872 8.488231 8.391881 8.986835 2.700183 5.942149 5.084945 2.396989 2.965517 0.000000 2.359933 2.101828 4.099732 4.190519 5.551506 2.188388 3.455244 6.402872 6.258403 1.105890 7.708169 7.591270 8.233389 2.663058 4.509267 3.835978 2.961846 2.909858 1.808053 0.000000 4.110241 6.603495 2.442938 2.728602 2.165836 4.977729 2.785972 1.093153 3.418284 6.219351 2.163819 3.890839 3.415562 7.851997 2.892498 3.807344 5.332378 4.676270 7.104318 6.217143 0.000000 4.209965 7.507890 4.881735 2.726238 2.166656 5.585401 3.921203 3.417790 1.087963 6.391524 3.887061 2.156026 3.407949 8.518364 3.394079 2.354870 5.651083 6.152515 6.908549 5.965739 4.320632 0.000000 6.183416 8.921294 4.771536 4.676287 3.409937 7.054876 5.016701 2.155465 3.888412 8.415654 1.089292 3.408227 2.160907 10.228735 4.951468 5.559633 7.133951 6.824278 9.179342 8.456209 2.487905 4.976340 0.000000 6.242998 9.600103 6.365396 4.670803 3.408985 7.487205 5.718179 3.886646 2.156811 8.535129 3.407964 1.088871 2.158986 10.739028 5.256228 4.683720 7.366756 7.899358 9.020433 8.265674 4.979695 2.478302 4.308374 0.000000 7.022244 10.193577 6.329927 5.393031 3.888347 8.090035 6.137241 3.408894 3.410622 9.378237 2.160293 2.159568 1.088090 11.467810 5.846237 5.887905 7.990490 8.177366 9.987828 9.294533 4.313392 4.305316 2.488921 2.487899 0.000000 4.571416 2.092187 5.603715 6.159253 7.604961 4.026841 5.335980 8.272766 8.482179 2.706093 9.644567 9.826368 10.350994 1.093753 6.139926 5.971563 4.879147 4.202720 3.124780 2.484490 7.849112 8.251744 10.267850 10.569906 11.425207 0.000000 5.253901 1.987756 5.796864 6.998284 8.333903 4.315665 5.881436 8.754030 9.359142 3.291899 10.091196 10.620935 10.953831 1.097967 7.019991 7.037847 5.079349 4.106522 3.641978 3.626967 8.162777 9.295006 10.562938 11.449920 11.993950 1.801795 0.000000 5.048571 2.092764 6.236429 7.067979 8.397294 4.072080 6.036515 9.032341 9.212686 2.705149 10.338451 10.498351 11.012551 1.093540 7.288311 6.859209 4.597886 4.298489 2.525292 3.050611 8.630926 8.979743 10.938225 11.205982 12.051420 1.806660 1.802427 0.000000 2.3876699 0.2358212 0.2259455 -9.94665 -9.93303 -9.91474 -9.91445 -9.90080 -9.90043 -9.89915 -9.89880 -9.89450 -1.02815 -0.95026 -0.94123 -0.78540 -0.72907 -0.70118 -0.67581 -0.65048 -0.61552 -0.56434 -0.54741 -0.53253 -0.50733 -0.46548 -0.45873 -0.44431 -0.42733 -0.41955 -0.41855 -0.40716 -0.39933 -0.38700 -0.38224 -0.37330 -0.35773 -0.34940 -0.34503 -0.33219 -0.31824 -0.30225 -0.29808 -0.29515 -0.26880 -0.25417 -0.23513 -0.22490 -0.21702 -0.20559 -0.04046 -0.03274 -0.02428 0.03856 0.07489 0.09581 0.09768 0.10388 0.11116 0.11386 0.11951 0.13310 0.13924 0.14465 0.14734 0.15551 0.16243 0.17287 0.17651 0.18187 0.18608 0.19328 0.20072 0.21994 0.22274 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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 -18.79928 -18.76091 -18.76024 -10.02625 -9.94857 -9.94665 -9.93303 -9.91474 -9.91445 -9.90080 -9.90043 -9.89915 -9.89880 -9.89450 -1.02815 -0.95026 -0.94123 -0.78540 -0.72907 -0.70118 -0.67581 -0.65048 -0.61552 -0.56434 -0.54741 -0.53253 -0.50733 -0.46548 -0.45873 -0.44431 -0.42733 -0.41955 -0.41855 -0.40716 -0.39933 -0.38700 -0.38224 -0.37330 -0.35773 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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 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24.2454 -2.2727 -10.4141 26.4666 -10.0222 -15.4252 10.0361 -2.8668 18.9525 -4769.5323 -384.3349 -371.5267 -4.0796 -242.1024 69.1031 58.6200 -61.3652 54.5619 -949.4634 -1001.8277 -116.2118 -10.0815 -8.1580 25.8345 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:14,13,11,12,8,9,10,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.1/rA:28OOO1CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1;s1s3s4;s5;s5;s2s6;s8;s9;s11s12;s2;s4;s4;s6;s6;s10;s10;s8;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.997068 0.000000 2.329918 4.718544 0.000000 2.406198 5.134348 2.475704 0.000000 3.411923 6.346090 3.182808 1.530692 0.000000 1.491404 2.411010 2.748890 3.789912 4.691019 0.000000 1.394192 4.174142 1.253132 1.524478 2.534719 2.446931 0.000000 4.241947 7.219164 3.221147 2.563400 1.418897 5.270646 3.119934 0.000000 4.130265 6.913788 4.462174 2.556962 1.416709 5.451492 3.636488 2.443819 0.000000 2.428083 1.462476 4.224374 4.816109 5.761588 1.517839 3.714222 6.540093 6.271700 0.000000 5.444702 8.440169 4.508316 3.861955 2.456436 6.413529 4.444222 1.412185 2.820930 7.636227 0.000000 5.361960 8.184058 5.467732 3.861089 2.459096 6.566716 4.824503 2.825425 1.414501 7.411404 2.444044 0.000000 5.924594 8.875894 5.490924 4.374698 2.844092 6.992414 5.156366 2.452366 2.450161 8.030737 1.414973 1.413312 0.000000 4.260456 1.460750 6.153061 6.330412 7.509241 3.739159 5.520159 8.488666 7.896650 2.427667 9.664303 9.152168 9.968831 0.000000 3.181964 5.631933 2.717579 1.106186 2.169271 4.455227 2.125856 2.856197 3.275271 5.527308 4.186729 4.485806 4.854377 6.856855 0.000000 2.416874 4.798810 3.320657 1.100992 2.176979 3.903355 2.153657 3.470211 2.639252 4.608962 4.632856 4.051433 4.869233 5.821930 1.790746 0.000000 2.115742 3.372912 2.833949 4.148477 4.724215 1.105357 2.777651 5.095550 5.458549 2.181084 6.083390 6.394317 6.674714 4.581914 4.900756 4.420812 0.000000 2.129082 2.541929 2.587836 4.091497 5.139297 1.103487 2.655407 5.576228 6.092803 2.174579 6.806067 7.238924 7.554529 3.966856 4.511036 4.337831 1.797892 0.000000 3.380242 2.123157 4.874927 5.785748 6.633496 2.157375 4.568653 7.287390 7.151162 1.114250 8.317001 8.201632 8.738547 2.734250 6.501920 5.662174 2.416616 2.630859 0.000000 2.546250 2.131011 4.664648 4.770898 5.564503 2.168498 3.925624 6.480380 5.826861 1.112063 7.474090 6.918917 7.674465 2.673478 5.617511 4.395155 2.629252 3.080377 1.805020 0.000000 4.247015 7.107420 2.655046 2.760610 2.176959 5.099641 2.954407 1.095960 3.435549 6.496717 2.180655 3.921310 3.446212 8.465106 2.797730 3.824429 4.933578 5.197560 7.192469 6.623116 0.000000 4.058076 6.556908 4.904915 2.754861 2.178035 5.438827 3.872030 3.438254 1.096879 6.021029 3.917806 2.179059 3.442558 7.388529 3.521043 2.374049 5.593470 6.152304 6.958546 5.452213 4.341651 0.000000 6.227719 9.196058 4.973277 4.736762 3.446624 7.057268 5.151820 2.174758 3.916856 8.361685 1.095936 3.438190 2.179962 10.472870 4.943384 5.600491 6.636933 7.357005 8.966827 8.283502 2.507726 5.013732 0.000000 6.096995 8.772701 6.460551 4.733538 3.448701 7.302076 5.726361 3.921371 2.177659 7.992244 3.439499 1.095959 2.180113 9.617844 5.387695 4.729005 7.136866 8.056832 8.774470 7.374487 5.017245 2.504851 4.347121 0.000000 6.961887 9.897163 6.495090 5.470510 3.939922 7.974174 6.219297 3.445542 3.444110 8.993871 2.182839 2.180814 1.095832 10.967230 5.928218 5.944498 7.579888 8.556569 9.652634 8.602304 4.352185 4.348517 2.514220 2.514260 0.000000 4.342602 2.135252 6.476508 6.286142 7.361904 4.085090 5.670528 8.453527 7.551761 2.724879 9.554102 8.769739 9.701818 1.111021 6.908235 5.634252 4.866168 4.552674 3.158189 2.493891 8.572779 6.928962 10.431673 9.122567 10.670002 0.000000 4.873183 2.059784 6.628321 6.734609 8.032618 4.470053 6.013101 9.034764 8.468897 3.347334 10.275202 9.784705 10.619348 1.101037 7.113255 6.192600 5.412595 4.499546 3.705085 3.671096 8.961382 7.928848 11.088324 10.266688 11.648878 1.804710 0.000000 4.933645 2.137823 6.715727 7.160858 8.266958 4.126652 6.208740 9.163003 8.665679 2.723482 10.297249 9.860856 10.620988 1.111795 7.731151 6.731430 4.793720 4.330678 2.558257 3.048073 9.106004 8.207525 11.057503 10.323998 11.587966 1.806707 1.804812 0.000000 1.6733793 0.2500768 0.2341914 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5595 LenP2D= 18487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.09D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.117757492924 -652.115544997602 0.002212495322 -652.275980621466 -0.160435623864 -652.312873171938 -0.036892550472 -652.370417985248 -0.057544813310 -652.373308138090 -0.002890152842 -652.373454411660 -0.000146273570 -652.373508662034 -0.000054250374 -652.373511748341 -0.000003086306 -652.373519813425 -0.000008065084 -652.373519956401 -0.000000142977 -652.373520038719 -0.000000082317 -652.373520082280 -0.000000043561 -652.373520094089 -0.000000011809 -652.373520094432 -0.000000000343 -652.373520094454 -0.000000000023 -652.373520094468 -0.000000000014 -652.373520094 17 6.499616143530e+02 -3.199419256264e+03 1.059306008070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34620450e-01 6.94420588e-01 -8.74781107e-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 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 -0.002076810 0.012010877 -0.011867932 -0.003634742 -0.006040713 0.008174900 -0.004825627 -0.045975534 0.052244223 0.001513899 -0.004728271 -0.019359700 0.004073734 -0.001024892 -0.003967178 -0.000863486 0.007927478 0.002479994 0.002547010 0.032339551 -0.045789611 0.003726487 -0.007533126 0.005019912 0.000758111 0.002709769 -0.002658727 0.004234421 -0.004426830 0.010772120 -0.004267149 -0.005210818 0.007589367 -0.006336363 0.007978369 -0.004600950 -0.009783403 0.001511785 0.003409539 -0.000283214 -0.009410818 0.011201255 0.000556011 0.001773138 0.004483778 -0.001187910 -0.004171748 0.008225798 0.003506210 0.000613532 0.003165756 0.002267257 0.004685868 -0.005078369 0.000625054 0.006744416 -0.001786779 -0.003812397 0.002850655 -0.002182619 0.000817675 -0.000833378 -0.000018840 0.003111997 0.002580959 -0.004140154 -0.001876847 -0.002465799 0.003262713 -0.002864598 0.003521002 -0.001958294 -0.005031000 0.000995470 0.001531703 0.002064352 -0.001766621 -0.011151353 0.007922556 -0.001779624 -0.004171490 0.009118770 0.007125304 -0.002829061 0.052244223 0.011162964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.388743237494 -652.388757603826 -0.000014366331 -652.388757566416 0.000000037410 -652.388757652376 -0.000000085960 -652.388757660112 -0.000000007737 -652.388757664248 -0.000000004136 -652.388757664477 -0.000000000229 -652.388757664485 -0.000000000009 -652.388757664505 -0.000000000020 -652.388757665 9 6.492103572764e+02 -3.182576328918e+03 1.051353324543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 -18.805902 -18.765999 -18.758333 -10.027714 -9.957442 -9.954107 -9.939318 -9.920478 -9.916366 -9.906025 -9.905512 -9.904809 -9.904474 -9.900570 -1.006973 -0.938399 -0.926665 -0.778310 -0.723646 -0.701116 -0.672321 -0.646359 -0.616152 -0.565953 -0.545227 -0.531946 -0.509525 -0.462448 -0.453727 -0.442465 -0.421031 -0.416564 -0.413059 -0.404261 -0.396618 -0.386078 -0.374602 -0.371570 -0.360950 -0.349219 -0.345007 -0.331507 -0.317496 -0.303480 -0.297995 -0.297752 -0.270476 -0.257115 -0.230493 -0.223782 -0.215751 -0.207872 -0.049910 -0.036783 -0.030167 0.043602 0.056755 0.085170 0.093164 0.094808 0.102942 0.111800 0.123145 0.130489 0.137140 0.145228 0.149655 0.156642 0.162876 0.165613 0.169742 0.172483 0.181580 0.188276 0.193788 0.201727 0.215025 0.221172 0.227866 0.241089 0.242853 0.263251 0.274912 0.276994 0.288462 0.295697 0.303650 0.312502 0.320950 0.326965 0.335060 0.343590 0.348481 0.356238 0.361382 0.364199 0.371499 0.384972 0.396443 0.399099 0.409023 0.413100 0.434648 0.447132 0.460855 0.466394 0.483585 0.495170 0.517017 0.530251 0.534384 0.555740 0.608424 0.619341 0.629363 0.654981 0.671637 0.684825 0.696593 0.747200 0.772016 0.781383 0.815440 0.837851 0.853296 0.863070 0.869609 0.903322 0.916459 0.922473 0.938500 0.948037 0.962098 0.980770 1.001526 1.006702 1.012591 1.040507 1.065306 1.075661 1.102043 1.126354 1.127129 1.139531 1.179235 1.218822 1.264331 1.271966 1.317004 1.401372 1.480396 1.648761 1.702746 1.739441 22.285284 22.438865 22.470885 22.521068 22.543263 22.556485 22.592324 22.632495 22.663095 22.677763 22.776873 41.503789 41.513636 41.533184 29.115624 29.118496 29.117190 15.957245 15.958083 15.958666 15.958924 15.956246 15.954767 15.955951 15.955269 15.956194 15.956173 15.954790 2.484006 2.516268 2.793163 1.485765 1.566165 1.600024 1.606156 1.648376 1.640841 1.665781 1.435010 1.528223 1.615620 1.063466 1.363879 1.391646 1.499437 1.336899 1.300699 1.361348 1.761800 1.558312 1.281384 1.191768 1.186374 1.370945 1.527248 1.553441 1.091902 1.836546 1.727510 1.372999 2.119305 2.293788 1.960481 1.213132 1.601072 2.180780 2.016001 1.384783 1.718259 1.902515 1.906089 1.359266 1.510262 1.526928 1.318401 1.497499 1.346159 1.224081 1.274689 1.408328 1.261848 1.274991 1.299426 1.338557 1.258514 1.101191 1.511854 1.513771 1.489317 1.389021 1.376748 1.387494 1.283675 1.095401 1.327461 1.262382 1.434813 1.391775 1.350898 1.376851 1.965809 1.331958 1.938467 1.876294 1.661092 1.923745 1.790446 1.786326 1.963022 1.663318 1.797707 1.566723 1.800659 1.857072 1.652281 1.705524 2.358746 1.813099 2.413076 2.111457 2.426214 2.279222 1.721518 1.979422 2.044637 2.291022 2.081282 2.143940 3.309791 1.988921 2.542500 2.347416 2.373394 2.749257 2.646691 2.586937 2.680130 2.783355 2.747335 2.933553 2.852318 2.863818 2.931942 2.924964 2.887378 2.973024 2.895120 2.550007 2.976337 2.611152 2.826097 2.993455 2.810273 2.613822 2.677111 2.597844 2.693287 2.665759 2.545487 2.640334 2.718039 3.113405 2.697356 2.925773 2.907820 5.097513 5.214216 5.121478 57.410222 57.401295 57.401042 57.396177 57.408123 57.405990 57.382283 57.400941 57.383314 57.395811 57.381541 105.850212 105.848097 105.842920 6.492103572764D+02 PT2562S Mon Dec 4 18:33:23 2017 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 -0.270508 -0.280640 -0.214053 -0.661313 0.469593 -0.300015 0.276083 -0.366665 -0.445595 -0.265543 -0.228440 -0.220299 -0.247845 -0.497189 0.242387 0.245799 0.225968 0.274798 0.200689 0.219300 0.271027 0.237550 0.230835 0.229386 0.231954 0.205030 0.235082 0.202624 0.00000 -9.95411 -9.93932 -9.92048 -9.91637 -9.90603 -9.90551 -9.90481 -9.90447 -9.90057 -1.00697 -0.93840 -0.92667 -0.77831 -0.72365 -0.70112 -0.67232 -0.64636 -0.61615 -0.56595 -0.54523 -0.53195 -0.50953 -0.46245 -0.45373 -0.44246 -0.42103 -0.41656 -0.41306 -0.40426 -0.39662 -0.38608 -0.37460 -0.37157 -0.36095 -0.34922 -0.34501 -0.33151 -0.31750 -0.30348 -0.29800 -0.29775 -0.27048 -0.25712 -0.23049 -0.22378 -0.21575 -0.20787 -0.04991 -0.03678 -0.03017 0.04360 0.05675 0.08517 0.09316 0.09481 0.10294 0.11180 0.12314 0.13049 0.13714 0.14523 0.14966 0.15664 0.16288 0.16561 0.16974 0.17248 0.18158 0.18828 0.19379 0.20173 0.21502 0.22117 0.22787 0.24109 0.24285 0.26325 0.27491 0.27699 0.28846 0.29570 0.30365 0.31250 0.32095 0.32697 0.33506 0.34359 0.34848 0.35624 0.36138 0.36420 0.37150 0.38497 0.39644 0.39910 0.40902 0.41310 0.43465 0.44713 0.46086 0.46639 0.48358 0.49517 0.51702 0.53025 0.53438 0.55574 0.60842 0.61934 0.62936 0.65498 0.67164 0.68483 0.69659 0.74720 0.77202 0.78138 0.81544 0.83785 0.85330 0.86307 0.86961 0.90332 0.91646 0.92247 0.93850 0.94804 0.96210 0.98077 1.00153 1.00670 1.01259 1.04051 1.06531 1.07566 1.10204 1.12635 1.12713 1.13953 1.17924 1.21882 1.26433 1.27197 1.31700 1.40137 1.48040 1.64876 1.70275 1.73944 22.28528 22.43887 22.47089 22.52107 22.54326 22.55648 22.59232 22.63250 22.66309 22.67776 22.77687 41.50379 41.51364 41.53318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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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 1.13243 0.85924 0.95626 0.88903 1.04624 1.18952 1.17362 0.23118 0.38926 0.38633 1.13241 0.85938 0.94738 0.90675 1.09373 1.10760 1.20568 0.27737 0.38067 0.35882 1.13253 0.85917 0.97563 0.85823 1.22799 1.07881 1.07013 0.43657 0.37505 0.23693 1.17419 0.81413 0.72235 0.73404 0.87649 0.93496 0.89688 0.11136 0.21413 0.16898 1.17442 0.81403 0.75672 0.38801 0.85163 0.83611 0.88464 -0.04643 0.00194 -0.10870 1.17441 0.81414 0.75030 0.61496 0.80294 0.96616 0.82211 0.06097 0.16900 0.08810 1.17468 0.81394 0.80970 0.24501 0.80708 0.73764 0.87957 0.06738 0.13069 0.04225 1.17439 0.81406 0.75262 0.55837 0.87665 0.85238 0.88348 0.07320 0.22853 0.15040 1.17441 0.81407 0.75330 0.54662 0.88660 0.83652 0.88516 0.14997 0.16283 0.21118 1.17440 0.81419 0.74592 0.60935 0.86587 0.83274 0.89420 0.08293 0.10566 0.12988 1.17442 0.81415 0.75626 0.51856 0.88266 0.83269 0.88677 0.09036 0.10810 0.15655 1.17442 0.81416 0.75611 0.51732 0.87537 0.84565 0.88142 0.05273 0.19812 0.10500 1.17442 0.81418 0.75546 0.53140 0.89322 0.83976 0.86909 0.16777 0.14887 0.04892 1.17437 0.81435 0.74897 0.65917 0.81098 0.93338 0.88499 0.11477 0.19915 0.15671 0.50503 0.24992 0.50976 0.25052 0.51090 0.27025 0.50668 0.24132 0.51164 0.30103 0.51012 0.28348 0.51227 0.22499 0.51631 0.25182 0.51598 0.25763 0.51616 0.25826 0.51596 0.25595 0.51218 0.28294 0.51371 0.24937 0.51230 0.28806 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 -0.253110 -0.269786 -0.251045 -0.647513 0.447642 -0.263088 0.292047 -0.364077 -0.420651 -0.255145 -0.220528 -0.220302 -0.243084 -0.496839 0.245047 0.239727 0.218843 0.251997 0.187333 0.206400 0.262734 0.231875 0.226389 0.225582 0.228096 0.204888 0.236920 0.199646 0.00000 5.92988378e-01 1.02785023e+00 -5.09141588e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5072 2.6125 -1.2941 3.2820 -66.1628 -83.3306 -81.3649 5.6659 -1.9237 1.7276 10.7900 -6.3778 -4.4122 5.6659 -1.9237 1.7276 25.4067 40.3312 -7.5817 -15.5906 63.9934 4.7478 -7.5214 24.3129 -9.4786 11.4513 -4522.6000 -463.8947 -534.0450 96.6773 -182.4581 61.4109 89.4654 -7.7922 82.7925 -928.3197 -881.6121 -169.6672 0.8180 8.8498 20.2962 0 -652.3887577 3.7E-9 8.343E-6 8.022091,-4.7417457,-3.2803453,4.2124377,-1.4302296,1.2844109 C01 [X(C11H14O3)] 0.5929884 1.0278502 -0.5091416 @ -0.000009180 -0.000001107 -0.000001622 0.000015054 -0.000004880 -0.000005947 0.000000476 -0.000012429 0.000014652 0.000009319 0.000009302 0.000010237 -0.000008639 -0.000003057 0.000005808 0.000020617 -0.000002885 -0.000007517 0.000004659 -0.000001574 -0.000041364 0.000003301 -0.000003752 0.000000686 -0.000000780 0.000000441 0.000003568 -0.000013396 0.000014043 0.000002950 0.000000806 -0.000004950 0.000004525 -0.000002052 0.000000555 0.000010958 0.000000947 -0.000003053 0.000008525 -0.000008501 0.000008459 -0.000003649 -0.000000600 0.000000225 -0.000010952 -0.000001868 0.000007324 -0.000003948 0.000002561 -0.000005097 0.000001591 -0.000002734 -0.000005491 -0.000003876 -0.000000066 -0.000006920 -0.000002177 -0.000001043 0.000001643 0.000002214 0.000003608 -0.000007703 -0.000002873 -0.000004260 0.000008156 0.000006644 0.000002962 -0.000011022 0.000005288 -0.000003799 0.000004213 0.000013936 -0.000000925 -0.000005308 0.000014341 -0.000003260 0.000011931 -0.000002993 -0.000002853 0.000009329 -0.000013140 -0.000000353 0.000003608 -0.000005865 180.11589999999995 AuxInfo=1/0/N:14,13,11,12,8,9,10,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.1/rA:28OOO1CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1;s1s3s4;s5;s5;s2s6;s8;s9;s11s12;s2;s4;s4;s6;s6;s10;s10;s8;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000221648 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,13,11,12,8,9,10,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.1/rA:28OOO1CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1;s1s3s4;s5;s5;s2s6;s8;s9;s11s12;s2;s4;s4;s6;s6;s10;s10;s8;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17590.inp" -scrdir="/scratch/" chk=000221648-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 000221648 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| 0.000146 0.000045 0.104762 0.032770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.567829e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 829.6238968057 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:14,13,11,12,8,9,10,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.1/rA:28OOO1CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1;s1s3s4;s5;s5;s2s6;s8;s9;s11s12;s2;s4;s4;s6;s6;s10;s10;s8;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.997068 0.000000 2.329918 4.718544 0.000000 2.406198 5.134348 2.475703 0.000000 3.411922 6.346090 3.182808 1.530692 0.000000 1.491405 2.411010 2.748890 3.789912 4.691019 0.000000 1.394193 4.174142 1.253132 1.524477 2.534719 2.446931 0.000000 4.241947 7.219165 3.221147 2.563401 1.418897 5.270646 3.119934 0.000000 4.130265 6.913789 4.462173 2.556962 1.416709 5.451492 3.636488 2.443819 0.000000 2.428083 1.462476 4.224374 4.816109 5.761588 1.517839 3.714223 6.540093 6.271700 0.000000 5.444702 8.440170 4.508315 3.861955 2.456436 6.413530 4.444222 1.412185 2.820930 7.636227 0.000000 5.361960 8.184059 5.467732 3.861090 2.459097 6.566716 4.824503 2.825426 1.414502 7.411404 2.444044 0.000000 5.924594 8.875894 5.490923 4.374698 2.844091 6.992414 5.156366 2.452366 2.450161 8.030737 1.414973 1.413312 0.000000 4.260456 1.460750 6.153061 6.330412 7.509241 3.739159 5.520159 8.488666 7.896650 2.427666 9.664303 9.152168 9.968831 0.000000 3.181964 5.631933 2.717579 1.106186 2.169271 4.455228 2.125855 2.856198 3.275271 5.527308 4.186729 4.485807 4.854378 6.856855 0.000000 2.416874 4.798811 3.320656 1.100992 2.176979 3.903356 2.153656 3.470211 2.639251 4.608963 4.632856 4.051433 4.869233 5.821931 1.790745 0.000000 2.115742 3.372911 2.833949 4.148477 4.724214 1.105356 2.777651 5.095549 5.458549 2.181083 6.083390 6.394318 6.674713 4.581913 4.900755 4.420812 0.000000 2.129082 2.541929 2.587836 4.091497 5.139297 1.103487 2.655407 5.576228 6.092803 2.174579 6.806067 7.238924 7.554528 3.966855 4.511036 4.337831 1.797892 0.000000 3.380242 2.123156 4.874927 5.785748 6.633496 2.157375 4.568654 7.287390 7.151162 1.114249 8.317001 8.201633 8.738547 2.734249 6.501920 5.662175 2.416616 2.630859 0.000000 2.546251 2.131011 4.664648 4.770898 5.564504 2.168498 3.925625 6.480380 5.826862 1.112062 7.474090 6.918918 7.674465 2.673478 5.617511 4.395156 2.629252 3.080377 1.805020 0.000000 4.247015 7.107421 2.655045 2.760611 2.176959 5.099641 2.954407 1.095960 3.435549 6.496717 2.180655 3.921311 3.446212 8.465105 2.797731 3.824428 4.933577 5.197559 7.192469 6.623116 0.000000 4.058076 6.556908 4.904914 2.754861 2.178035 5.438827 3.872029 3.438254 1.096879 6.021029 3.917806 2.179059 3.442558 7.388529 3.521043 2.374049 5.593469 6.152303 6.958546 5.452213 4.341651 0.000000 6.227719 9.196058 4.973277 4.736763 3.446624 7.057267 5.151820 2.174758 3.916856 8.361684 1.095935 3.438190 2.179962 10.472869 4.943385 5.600491 6.636933 7.357005 8.966827 8.283502 2.507726 5.013732 0.000000 6.096995 8.772701 6.460551 4.733539 3.448702 7.302076 5.726362 3.921371 2.177660 7.992244 3.439499 1.095959 2.180113 9.617845 5.387695 4.729005 7.136866 8.056833 8.774471 7.374488 5.017245 2.504851 4.347121 0.000000 6.961886 9.897163 6.495089 5.470510 3.939921 7.974174 6.219297 3.445542 3.444110 8.993870 2.182839 2.180813 1.095832 10.967230 5.928218 5.944497 7.579888 8.556568 9.652634 8.602304 4.352185 4.348517 2.514220 2.514260 0.000000 4.342602 2.135252 6.476508 6.286142 7.361904 4.085090 5.670528 8.453527 7.551761 2.724879 9.554102 8.769739 9.701817 1.111022 6.908235 5.634252 4.866168 4.552674 3.158188 2.493891 8.572779 6.928962 10.431673 9.122568 10.670002 0.000000 4.873183 2.059785 6.628322 6.734609 8.032618 4.470053 6.013102 9.034765 8.468898 3.347335 10.275202 9.784705 10.619349 1.101038 7.113255 6.192601 5.412596 4.499546 3.705085 3.671097 8.961383 7.928849 11.088325 10.266689 11.648878 1.804711 0.000000 4.933645 2.137822 6.715727 7.160858 8.266958 4.126652 6.208740 9.163003 8.665679 2.723482 10.297249 9.860857 10.620987 1.111795 7.731151 6.731430 4.793720 4.330677 2.558256 3.048073 9.106003 8.207525 11.057502 10.323999 11.587966 1.806707 1.804812 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:14,13,11,12,8,9,10,6,4,5,7,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.1/rA:28OOO1CC3CC3C3C3CC3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s1;s1s3s4;s5;s5;s2s6;s8;s9;s11s12;s2;s4;s4;s6;s6;s10;s10;s8;s9;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6733794 0.2500768 0.2341914 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= 5595 LenP2D= 18487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.09D-03 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.138769688641 -652.097889581439 0.040880107202 -652.274101655675 -0.176212074236 -652.296270277711 -0.022168622036 -652.384044625492 -0.087774347781 -652.388165250835 -0.004120625343 -652.388508976296 -0.000343725461 -652.388587728548 -0.000078752252 -652.388592786348 -0.000005057800 -652.388753283368 -0.000160497020 -652.388753320097 -0.000000036729 -652.388753465336 -0.000000145239 -652.388753499226 -0.000000033890 -652.388753516083 -0.000000016857 -652.388753517352 -0.000000001269 -652.388753517433 -0.000000000081 -652.388753517428 0.000000000005 -652.388753517 17 6.492104410194e+02 -3.182576523464e+03 1.051353432121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191958. 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= 2.21D+02 6.23D+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= 8.48D+01 2.63D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 3.55D-01 5.99D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.07D-04 8.06D-04. 50 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.22D-08 1.10D-05. 5 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 9.94D-13 1.07D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 2.92D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 393 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.394 -0.871 124.672 16.389 -2.109 89.117 234.241 -7.609 258.284 42.654 -4.601 148.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1109S Mon Dec 4 18:38:15 2017 -18.80590 -18.76600 -18.75832 -10.02771 -9.95745 -9.95411 -9.93932 -9.92048 -9.91636 -9.90602 -9.90551 -9.90480 -9.90447 -9.90056 -1.00697 -0.93840 -0.92666 -0.77830 -0.72364 -0.70112 -0.67232 -0.64636 -0.61615 -0.56595 -0.54522 -0.53194 -0.50952 -0.46244 -0.45373 -0.44246 -0.42104 -0.41656 -0.41306 -0.40426 -0.39662 -0.38608 -0.37460 -0.37157 -0.36095 -0.34922 -0.34501 -0.33151 -0.31749 -0.30348 -0.29799 -0.29775 -0.27048 -0.25711 -0.23049 -0.22378 -0.21575 -0.20787 -0.04992 -0.03678 -0.03017 0.04360 0.05675 0.08517 0.09316 0.09481 0.10295 0.11180 0.12316 0.13049 0.13715 0.14523 0.14965 0.15664 0.16288 0.16561 0.16975 0.17249 0.18158 0.18827 0.19379 0.20173 0.21503 0.22118 0.22783 0.24111 0.24286 0.26323 0.27488 0.27701 0.28846 0.29571 0.30366 0.31253 0.32094 0.32696 0.33506 0.34359 0.34845 0.35621 0.36137 0.36417 0.37151 0.38495 0.39645 0.39911 0.40909 0.41308 0.43465 0.44715 0.46083 0.46632 0.48357 0.49517 0.51701 0.53025 0.53438 0.55573 0.60841 0.61935 0.62935 0.65497 0.67164 0.68484 0.69658 0.74718 0.77202 0.78142 0.81541 0.83785 0.85329 0.86305 0.86961 0.90332 0.91645 0.92247 0.93849 0.94802 0.96208 0.98077 1.00153 1.00670 1.01261 1.04052 1.06530 1.07566 1.10204 1.12636 1.12713 1.13955 1.17924 1.21883 1.26433 1.27198 1.31700 1.40136 1.48038 1.64876 1.70273 1.73942 22.28529 22.43887 22.47088 22.52106 22.54327 22.55649 22.59232 22.63250 22.66310 22.67777 22.77688 41.50379 41.51364 41.53319 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 -0.253050 -0.269764 -0.251007 -0.647477 0.447632 -0.263232 0.292000 -0.364079 -0.420581 -0.255173 -0.220547 -0.220296 -0.243095 -0.496837 0.245014 0.239724 0.218866 0.252052 0.187354 0.206395 0.262701 0.231871 0.226398 0.225573 0.228087 0.204900 0.236924 0.199646 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 -0.253050 -0.269764 -0.251007 -0.162738 0.447632 0.207686 0.292000 -0.101378 -0.188710 0.138576 0.005851 0.005277 -0.015008 0.144633 0.00000 5.71670387e-01 -1.03328551e+00 -5.22170570e-01 1.60393842e+02 -8.70936007e-01 1.24671762e+02 1.63890828e+01 -2.10857157e+00 8.91173225e+01 -6.8000 -2.5715 -0.0006 -0.0004 0.0007 6.6365 15.6762 24.5044 31.7699 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 15.4704 22.9108 30.4251 44.1757 76.2830 100.4943 168.2215 178.0303 219.3425 238.9758 266.1712 292.5311 312.3373 390.4812 403.6588 463.6474 495.5561 518.8449 603.2860 618.9794 699.5244 715.7036 758.7255 790.2516 795.0701 828.7163 854.0316 912.2995 925.4723 947.8523 976.8631 989.1573 989.9648 995.7018 1018.0077 1027.7555 1066.6866 1079.6040 1108.1085 1109.1202 1122.4196 1158.5038 1172.0070 1189.4964 1201.3470 1203.1392 1227.3835 1250.3023 1289.0488 1333.2119 1355.2187 1383.3987 1388.8514 1437.3806 1440.1437 1452.0061 1455.2912 1458.3323 1460.8776 1478.4270 1483.4325 1594.3482 1611.3581 1634.7913 2919.1954 2928.3797 2977.2809 2997.6276 3011.3744 3020.8262 3091.7944 3098.0563 3106.6815 3119.1131 3126.7313 3138.7125 3149.1050 3163.8927 4.6672 3.7374 5.3109 3.5988 2.9553 4.4894 4.4346 3.0997 1.6284 3.0108 2.0782 4.4239 2.7496 2.6179 2.8145 3.1832 2.9062 5.0364 4.6753 5.6929 2.9142 1.9926 2.4474 3.5006 2.7675 3.6885 1.2491 1.8127 3.2456 1.9564 1.3975 2.9819 4.2653 1.3496 2.5593 2.2215 2.8517 1.6817 1.6444 1.7653 1.9295 1.4227 1.0553 1.1253 1.6502 1.5474 1.5769 1.1146 1.5912 1.2806 1.3615 6.7676 1.5190 1.1661 2.0234 1.0881 1.1395 1.0520 1.0735 1.0669 2.2151 6.1638 6.1112 9.7362 1.0470 1.0452 1.1014 1.1026 1.0630 1.0601 1.1057 1.0985 1.0970 1.0858 1.0872 1.0922 1.0963 1.1016 0.0007 0.0012 0.0029 0.0041 0.0101 0.0267 0.0739 0.0579 0.0462 0.1013 0.0867 0.2230 0.1580 0.2352 0.2702 0.4032 0.4205 0.7988 1.0025 1.2851 0.8402 0.6014 0.8301 1.2880 1.0307 1.4925 0.5368 0.8889 1.6378 1.0356 0.7857 1.7190 2.4629 0.7883 1.5627 1.3825 1.9117 1.1549 1.1896 1.2795 1.4322 1.1250 0.8541 0.9381 1.4032 1.3197 1.3996 1.0266 1.5579 1.3411 1.4733 7.6309 1.7263 1.4195 2.4726 1.3517 1.4219 1.3182 1.3498 1.3740 2.8719 9.2314 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