Gaussian 09 GINC-KIMIK2035 CBGUSER 000292785 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:18,16,17,14,15,8,9,6,12,7,13,10,11,5,1,3,4,2/E:(2,3)(4,5)(6,7)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,16.1,17.1/rA:33OOO1O1NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s8;s3s5s8;s4s5s9;s2s7;s2;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s8;s9;s9;s12;s12;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6273.inp" -scrdir="/scratch/" chk=000292785.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 000292785 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 16 16 16 16 14 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 12 12 13 13 14 14 15 15 16 16 17 17 18 7 28 12 13 10 11 6 10 11 7 19 20 12 21 9 10 22 23 11 24 25 26 27 14 15 16 29 17 30 18 31 18 32 33 1.4243 0.9869 1.456 1.3806 1.2043 1.2051 1.4752 1.4323 1.4296 1.5447 1.1191 1.1147 1.5406 1.1192 1.5351 1.5209 1.1083 1.1073 1.521 1.1075 1.1079 1.1028 1.1056 1.3985 1.4103 1.4009 1.0836 1.3908 1.0869 1.3953 1.0902 1.4039 1.0903 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 7 12 6 6 10 5 5 5 7 7 19 1 1 1 6 6 12 9 9 9 10 10 22 8 8 8 11 11 24 3 3 5 4 4 5 2 2 2 7 7 26 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 13 10 11 11 7 19 20 19 20 20 6 12 21 12 21 21 10 22 23 22 23 23 11 24 25 24 25 25 5 8 8 5 9 9 7 26 27 26 27 27 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 110.8853 118.103 123.1002 123.5233 112.9472 111.0131 109.0895 109.3672 110.2688 110.0357 106.9724 111.6766 109.8115 102.2697 111.0953 111.6349 110.0241 106.2602 112.2411 112.4328 109.9676 110.3157 105.6748 106.2131 112.372 112.2821 110.2655 110.1034 105.6607 123.8943 128.8837 107.209 123.8837 128.8208 107.2936 104.7934 108.7438 109.1422 112.3634 110.7327 110.8344 125.4162 112.3975 122.1854 118.0594 122.0115 119.9291 118.3302 119.7386 121.931 120.8469 119.2204 119.9328 120.5802 119.6939 119.7259 119.9979 120.1937 119.8084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 28 28 28 13 13 13 12 12 10 10 10 11 11 11 6 6 11 11 6 6 10 10 5 5 5 19 19 19 20 20 20 1 1 1 6 6 6 21 21 21 10 10 10 22 22 22 23 23 23 9 9 22 22 23 23 8 8 24 24 25 25 2 2 15 15 2 2 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 12 12 12 13 13 6 6 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 12 21 7 26 27 14 15 7 19 20 7 19 20 3 8 3 8 4 9 4 9 1 12 21 1 12 21 1 12 21 2 26 27 2 26 27 2 26 27 11 24 25 11 24 25 11 24 25 3 5 3 5 3 5 4 5 4 5 4 5 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 -53.0691 70.6323 -172.5719 175.9942 -63.6628 57.3583 1.9488 -178.3965 96.2618 -25.4493 -142.1337 -75.6835 162.6054 45.921 6.1 -175.1117 178.8124 -2.3993 -4.8121 175.6515 -177.4888 2.9748 -59.66 177.3664 54.1477 61.3591 -61.6144 175.1669 179.1275 56.154 -67.0647 -84.2615 157.8317 33.2936 39.779 -78.1277 157.3341 163.9175 46.0107 -78.5274 0.8872 -119.7606 121.2841 -119.35 120.0022 1.0469 121.6629 1.0151 -117.9402 179.5209 0.813 -58.7796 122.5125 57.3905 -121.3174 178.2162 -2.2778 -59.7851 119.7209 56.4187 -124.0753 179.6227 -0.4322 -0.0001 179.945 -179.6408 0.4857 0.0267 -179.8468 -0.0383 179.9689 -179.9846 0.0226 -0.0155 -179.9711 179.8551 -0.1005 0.0496 -179.9958 -179.9576 -0.003 -0.0219 -179.9767 179.9337 -0.0211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8266 LenP2D= 26832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.37D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00252 0.00414 0.00498 0.00719 0.00959 0.01057 0.01191 0.01944 0.02022 0.02041 0.02076 0.02093 0.02096 0.02104 0.02115 0.02126 0.02135 0.02152 0.03118 0.03788 0.04099 0.04261 0.04706 0.04826 0.05311 0.05332 0.05639 0.05789 0.05942 0.07389 0.08589 0.08699 0.09022 0.09108 0.10956 0.11219 0.12843 0.13626 0.15513 0.15998 0.15999 0.16007 0.16018 0.16076 0.16841 0.20179 0.21709 0.21985 0.22016 0.22647 0.22931 0.23674 0.24088 0.24790 0.24953 0.25030 0.25946 0.27993 0.28076 0.29240 0.29747 0.30294 0.30815 0.31801 0.31920 0.32110 0.32755 0.32807 0.32895 0.32899 0.33204 0.33489 0.34687 0.34784 0.34807 0.35174 0.35191 0.35738 0.36587 0.38331 0.39971 0.41228 0.41992 0.42035 0.45459 0.45790 0.46010 0.48055 0.50019 0.51569 0.85872 1.01947 RFO step: Lambda=-2.00711953D-07. 1 2 3 0.00241678 0.00000215 0.00000000 0.00000095 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.76670 1.87673 2.78153 2.66066 2.36910 2.37177 2.76953 2.67495 2.67032 2.93233 2.08517 2.08716 2.89900 2.08603 2.92590 2.89518 2.08472 2.08520 2.89569 2.08506 2.08509 2.09712 2.09231 2.67619 2.67663 2.67402 2.06732 2.66212 2.06841 2.66768 2.07084 2.67800 2.07040 2.06902 1.88758 2.06400 2.14834 2.15093 1.98143 1.93871 1.88471 1.88995 1.91649 1.91717 1.91632 1.94115 1.94226 1.82567 1.94416 1.91124 1.89498 1.84177 1.97451 1.97745 1.89718 1.90263 1.86844 1.83995 1.97810 1.97412 1.90416 1.89750 1.86824 2.17131 2.23217 1.87961 2.16586 2.23558 1.88175 1.85124 1.92701 1.92089 1.94099 1.90798 1.91487 2.16594 2.01273 2.10451 2.07879 2.11750 2.08689 2.08687 2.07468 2.12163 2.10919 2.07919 2.09481 2.10386 2.08349 2.09584 2.08315 2.10005 2.09999 -1.06477 1.11396 -3.12634 3.06610 -1.11239 1.00411 0.04388 -3.10228 1.62058 -0.48187 -2.55596 -1.44034 2.74041 0.66631 0.06422 -3.09126 3.13223 -0.02325 -0.05392 3.08880 -3.12180 0.02091 -0.91748 -3.09514 1.09169 1.16606 -1.01160 -3.10795 -3.00799 1.09754 -0.99882 -1.13441 3.05316 0.93613 1.04262 -1.05299 3.11317 -3.13464 1.05294 -1.06409 -0.00356 -2.08495 2.06750 -2.07561 2.12618 -0.00455 2.07677 -0.00462 -2.13535 -3.14060 0.01552 -1.01771 2.13841 1.01327 -2.11380 3.13318 -0.00960 -1.02015 2.12026 1.01161 -2.13116 3.13756 -0.00327 0.00077 -3.14006 -3.13766 0.00480 -0.00047 -3.14119 -0.00039 3.14103 3.14046 -0.00131 -0.00022 -3.14056 3.14048 0.00014 -0.00029 3.14098 3.14148 -0.00043 0.00060 -3.14068 3.14092 -0.00035 0.00019 0.00001 -0.00004 -0.00006 -0.00002 0.00002 0.00007 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 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 0.00022 0.00002 0.00004 0.00003 0.00008 0.00007 0.00012 0.00000 -0.00008 -0.00007 0.00003 -0.00001 -0.00005 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00006 -0.00006 0.00004 -0.00002 0.00000 -0.00005 0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00028 -0.00006 0.00008 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 0.00010 -0.00003 -0.00007 -0.00005 -0.00015 -0.00004 0.00009 0.00022 -0.00004 0.00003 -0.00005 0.00004 0.00002 0.00001 0.00000 -0.00007 0.00003 -0.00008 0.00011 0.00002 0.00002 -0.00005 0.00004 0.00005 -0.00008 0.00003 0.00000 -0.00003 0.00018 0.00000 -0.00004 -0.00011 0.00012 -0.00010 -0.00002 0.00000 0.00006 -0.00006 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00003 0.00090 0.00077 0.00091 0.00036 0.00035 0.00031 0.00004 0.00006 0.00032 0.00038 0.00044 0.00025 0.00031 0.00038 -0.00025 0.00027 -0.00019 0.00034 0.00030 -0.00015 0.00024 -0.00021 0.00150 0.00164 0.00134 0.00144 0.00158 0.00127 0.00144 0.00159 0.00128 -0.00042 -0.00039 -0.00023 -0.00057 -0.00054 -0.00038 -0.00034 -0.00031 -0.00015 0.00019 0.00032 0.00033 0.00015 0.00029 0.00030 0.00015 0.00029 0.00030 0.00024 -0.00031 0.00028 -0.00028 0.00031 -0.00024 -0.00047 0.00000 -0.00060 -0.00013 -0.00056 -0.00009 0.00005 0.00010 0.00003 0.00007 -0.00006 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00007 -0.00002 0.00005 -0.00001 0.00002 -0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00004 -0.00005 0.00001 0.00001 0.00050 0.00005 -0.00018 -0.00014 0.00002 0.00005 0.00013 0.00003 -0.00015 -0.00013 -0.00002 0.00002 0.00001 -0.00004 0.00015 -0.00008 -0.00001 -0.00001 -0.00004 0.00003 -0.00005 0.00003 0.00001 -0.00013 0.00001 0.00000 0.00003 0.00003 -0.00003 0.00003 -0.00001 -0.00005 0.00000 -0.00001 -0.00022 -0.00034 -0.00016 0.00007 0.00006 0.00002 -0.00025 -0.00008 0.00003 0.00027 0.00000 -0.00016 -0.00020 -0.00024 0.00025 0.00015 0.00018 -0.00001 0.00001 -0.00004 -0.00001 0.00003 0.00002 -0.00003 -0.00017 0.00014 -0.00012 0.00014 0.00004 0.00001 0.00003 -0.00003 0.00012 -0.00013 0.00000 -0.00001 -0.00012 -0.00021 0.00023 0.00026 -0.00014 -0.00027 0.00013 0.00013 -0.00009 -0.00005 0.00014 -0.00006 0.00009 -0.00002 0.00003 -0.00001 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-0.00002 0.00005 -0.00005 0.00000 -0.00001 -0.00006 -0.00001 -0.00002 -0.00023 -0.00006 -0.00023 0.00015 0.00005 0.00004 -0.00029 -0.00009 -0.00001 0.00037 -0.00003 -0.00022 -0.00025 -0.00039 0.00022 0.00024 0.00039 -0.00005 0.00004 -0.00008 0.00003 0.00004 0.00003 -0.00003 -0.00024 0.00017 -0.00020 0.00025 0.00006 0.00003 -0.00002 0.00001 0.00018 -0.00021 0.00003 0.00000 -0.00016 -0.00003 0.00023 0.00022 -0.00025 -0.00015 0.00003 0.00012 -0.00009 0.00002 0.00008 -0.00006 0.00012 -0.00006 0.00004 0.00001 -0.00005 -0.00001 -0.00003 0.00005 0.00001 -0.00005 0.00004 0.00135 0.00128 0.00140 0.00025 0.00044 0.00001 -0.00111 -0.00099 0.00040 0.00057 0.00082 0.00081 0.00099 0.00123 -0.00042 0.00061 -0.00079 0.00024 -0.00019 0.00001 0.00020 0.00040 0.00212 0.00246 0.00167 0.00178 0.00212 0.00133 0.00197 0.00231 0.00152 -0.00037 -0.00031 -0.00030 -0.00069 -0.00063 -0.00062 0.00000 0.00006 0.00008 0.00096 0.00136 0.00133 0.00094 0.00133 0.00131 0.00093 0.00133 0.00130 0.00032 -0.00076 0.00035 -0.00073 0.00042 -0.00065 -0.00064 -0.00085 -0.00105 -0.00126 -0.00095 -0.00116 0.00010 0.00004 -0.00003 -0.00009 -0.00008 -0.00007 0.00004 0.00004 0.00002 -0.00005 0.00008 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 0.00005 0.00003 0.00003 0.00005 0.00001 0.00003 2.76742 1.87679 2.78139 2.66055 2.36920 2.37189 2.76978 2.67498 2.67008 2.93213 2.08519 2.08717 2.89896 2.08599 2.92609 2.89510 2.08472 2.08519 2.89566 2.08510 2.08501 2.09720 2.09226 2.67610 2.67662 2.67402 2.06730 2.66217 2.06836 2.66767 2.07083 2.67794 2.07039 2.06900 1.88735 2.06394 2.14811 2.15108 1.98148 1.93875 1.88442 1.88986 1.91648 1.91755 1.91629 1.94093 1.94201 1.82528 1.94437 1.91148 1.89537 1.84171 1.97455 1.97737 1.89722 1.90267 1.86847 1.83992 1.97786 1.97429 1.90397 1.89774 1.86830 2.17134 2.23215 1.87962 2.16604 2.23537 1.88177 1.85124 1.92685 1.92086 1.94122 1.90819 1.91462 2.16579 2.01276 2.10463 2.07870 2.11752 2.08697 2.08680 2.07480 2.12158 2.10923 2.07919 2.09476 2.10385 2.08345 2.09588 2.08316 2.09999 2.10003 -1.06341 1.11524 -3.12493 3.06635 -1.11195 1.00412 0.04277 -3.10328 1.62098 -0.48129 -2.55513 -1.43952 2.74139 0.66755 0.06380 -3.09065 3.13144 -0.02301 -0.05410 3.08881 -3.12160 0.02131 -0.91536 -3.09268 1.09336 1.16784 -1.00948 -3.10663 -3.00602 1.09985 -0.99730 -1.13479 3.05285 0.93583 1.04193 -1.05362 3.11255 -3.13463 1.05300 -1.06401 -0.00260 -2.08360 2.06883 -2.07468 2.12751 -0.00324 2.07771 -0.00329 -2.13405 -3.14028 0.01476 -1.01736 2.13768 1.01370 -2.11445 3.13253 -0.01044 -1.02120 2.11900 1.01066 -2.13232 3.13766 -0.00323 0.00074 -3.14015 -3.13774 0.00473 -0.00043 -3.14115 -0.00036 3.14098 3.14054 -0.00131 -0.00026 -3.14057 3.14043 0.00012 -0.00031 3.14094 3.14153 -0.00040 0.00063 -3.14063 3.14093 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000021 0.007812 0.002417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.286419e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 12 12 13 13 14 14 15 15 16 16 17 17 18 7 28 12 13 10 11 6 10 11 7 19 20 12 21 9 10 22 23 11 24 25 26 27 14 15 16 29 17 30 18 31 18 32 33 1.4641 0.9931 1.4719 1.408 1.2537 1.2551 1.4656 1.4155 1.4131 1.5517 1.1034 1.1045 1.5341 1.1039 1.5483 1.5321 1.1032 1.1034 1.5323 1.1034 1.1034 1.1097 1.1072 1.4162 1.4164 1.415 1.094 1.4087 1.0946 1.4117 1.0958 1.4171 1.0956 1.0949 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 7 12 6 6 10 5 5 5 7 7 19 1 1 1 6 6 12 9 9 9 10 10 22 8 8 8 11 11 24 3 3 5 4 4 5 2 2 2 7 7 26 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 13 10 11 11 7 19 20 19 20 20 6 12 21 12 21 21 10 22 23 22 23 23 11 24 25 24 25 25 5 8 8 5 9 9 7 26 27 26 27 27 14 15 15 16 29 29 17 30 30 18 31 31 18 32 32 17 33 33 108.1504 118.2586 123.0907 123.2394 113.5275 111.0801 107.9862 108.2864 109.8068 109.846 109.7971 111.2199 111.2835 104.6031 111.3919 109.5059 108.5743 105.5256 113.1309 113.2997 108.7007 109.0125 107.0536 105.4216 113.3365 113.1087 109.1004 108.7186 107.0422 124.4068 127.8939 107.6937 124.0948 128.0891 107.8161 106.0682 110.4093 110.059 111.2104 109.3189 109.7138 124.099 115.321 120.5795 119.1061 121.3237 119.5702 119.5687 118.8706 121.5607 120.8476 119.1287 120.0236 120.5423 119.3752 120.0825 119.3558 120.3238 120.3205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 28 28 28 13 13 13 12 12 10 10 10 11 11 11 6 6 11 11 6 6 10 10 5 5 5 19 19 19 20 20 20 1 1 1 6 6 6 21 21 21 10 10 10 22 22 22 23 23 23 9 9 22 22 23 23 8 8 24 24 25 25 2 2 15 15 2 2 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 12 12 12 13 13 6 6 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 12 21 7 26 27 14 15 7 19 20 7 19 20 3 8 3 8 4 9 4 9 1 12 21 1 12 21 1 12 21 2 26 27 2 26 27 2 26 27 11 24 25 11 24 25 11 24 25 3 5 3 5 3 5 4 5 4 5 4 5 16 29 16 29 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 -61.0068 63.8249 -179.1259 175.6745 -63.7354 57.5311 2.5142 -177.7478 92.8523 -27.6089 -146.4456 -82.5251 157.0137 38.1769 3.6797 -177.1161 179.4637 -1.3321 -3.0892 176.9751 -178.866 1.1982 -52.5678 -177.3385 62.5491 66.8104 -57.9603 -178.0727 -172.3451 62.8841 -57.2283 -64.9972 174.9332 53.6364 59.738 -60.3317 178.3715 -179.6014 60.329 -60.9679 -0.204 -119.459 118.4592 -118.9239 121.8211 -0.2607 118.9904 -0.2646 -122.3464 -179.9429 0.8891 -58.3103 122.5218 58.0563 -121.1117 179.5178 -0.5499 -58.4503 121.482 57.9609 -122.1067 179.7689 -0.1874 0.0439 -179.9123 -179.7748 0.2751 -0.0268 -179.9769 -0.0221 179.9678 179.935 -0.0752 -0.0127 -179.9406 179.936 0.0081 -0.0166 179.9651 179.9936 -0.0247 0.0342 -179.9475 179.9616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:18,16,17,14,15,8,9,6,12,7,13,10,11,5,1,3,4,2/E:(2,3)(4,5)(6,7)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,16.1,17.1/rA:33OOO1O1NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s8;s3s5s8;s4s5s9;s2s7;s2;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s8;s9;s9;s12;s12;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.022678 0.000000 3.367817 4.598119 0.000000 4.249244 5.281930 4.609876 0.000000 2.926698 4.074060 2.329360 2.327448 0.000000 2.457644 2.652020 2.921489 2.926626 1.475166 0.000000 1.424281 2.374635 3.733029 3.397497 2.489270 1.544714 0.000000 4.402490 6.227880 2.462389 3.624760 2.377771 3.800046 4.564566 0.000000 4.661045 6.408469 3.624962 2.462535 2.376949 3.801804 4.484037 1.535105 0.000000 3.309681 4.801905 1.204342 3.528777 1.432320 2.556442 3.435069 1.520930 2.444842 0.000000 3.805660 5.154323 3.527938 1.205145 1.429564 2.559120 3.254869 2.444156 1.521014 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10.727362 4.745371 5.221747 5.051776 0.000000 5.237892 6.888541 2.838805 4.406606 3.122727 4.476018 5.448691 1.103441 2.228546 2.160156 3.222277 6.829540 8.219330 9.346093 8.557775 10.622921 9.937011 10.897613 4.599994 5.031705 5.690062 1.774428 0.000000 5.629160 7.315962 4.407554 2.846276 3.125848 4.480286 5.392528 2.228941 1.103367 3.227189 2.161470 6.809492 8.685143 9.550336 9.347089 10.910098 10.729101 11.452980 5.079925 4.610216 5.203608 2.998312 2.421857 0.000000 4.814845 7.052380 4.397816 2.837567 3.126191 4.453592 4.862040 2.226151 1.103381 3.218043 2.156544 6.373696 8.455682 9.247849 9.231213 10.648456 10.629255 11.282454 5.204447 4.811447 4.491726 2.414745 3.000577 1.774393 0.000000 3.439381 2.130103 5.436396 4.603722 4.184449 2.817080 2.194727 6.508306 6.294585 5.264295 4.850418 1.109746 2.802933 2.899713 4.121233 4.257476 5.158911 5.223738 3.142695 2.635378 2.514917 7.022890 7.273949 6.976721 6.708220 0.000000 2.678853 2.123768 5.474959 5.352613 4.648623 3.504314 2.168677 6.675795 6.644965 5.453271 5.396576 1.107200 2.752555 2.842219 4.064014 4.189404 5.089656 5.149886 3.784442 3.827903 2.489373 6.914544 7.564779 7.524500 6.863670 1.812835 0.000000 0.993121 2.543874 2.834167 4.958752 3.145228 2.666889 2.008902 4.466543 5.043775 3.177851 4.300878 2.678445 3.765505 4.799419 4.342601 6.046202 5.689670 6.430160 2.566896 3.692044 2.873556 4.523066 5.261923 6.024541 5.383264 3.703374 2.983582 0.000000 4.860144 2.783878 7.122702 6.971493 6.372494 4.977446 4.120707 8.593244 8.554397 7.242087 7.171504 2.595362 2.193898 1.093978 3.458196 2.174155 3.925924 3.443285 4.975866 4.948758 4.515211 8.978218 9.356689 9.303845 8.916004 2.395532 2.357431 4.886455 0.000000 4.801651 2.566378 5.135486 7.699645 5.874661 4.782277 4.751940 7.474663 8.172042 5.953834 7.218469 4.035313 2.168267 3.441898 1.094555 3.919447 2.190133 3.454814 3.899114 5.274955 5.812291 7.822130 7.864471 8.886621 8.840166 4.542309 4.495262 4.011930 4.351611 0.000000 7.080313 4.657281 9.073095 9.379795 8.643655 7.212264 6.496477 10.826336 10.914707 9.391990 9.546762 4.967779 3.430997 2.170903 3.920948 1.095844 3.437617 2.177563 6.979082 7.166838 6.986295 11.207435 11.507805 11.640840 11.336250 4.776900 4.711992 6.904491 2.488332 5.015227 0.000000 7.066219 4.553289 7.642754 9.958137 8.311037 7.104891 6.938546 9.991194 10.646126 8.467711 9.609095 5.871141 3.431939 3.927635 2.167732 3.436923 1.095609 2.182918 6.283826 7.419726 7.910338 10.334267 10.360735 11.338405 11.305016 6.159262 6.089156 6.342742 5.021533 2.519147 4.346821 0.000000 7.975154 5.327534 9.305108 10.661505 9.452276 8.074336 7.620653 11.433148 11.820454 9.913666 10.584311 6.225495 3.922739 3.449868 3.445567 2.179978 2.184865 1.094880 7.509071 8.182489 8.378524 11.799900 11.953202 12.531945 12.377063 6.253499 6.176499 7.493921 4.344792 4.362618 2.512780 2.519043 0.000000 1.1289655 0.1657211 0.1532612 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8223 LenP2D= 26634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.79D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 201 201 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -858.587681814296 -858.455296350348 0.132385463948 -858.853426514673 -0.398130164326 -858.926169023948 -0.072742509274 -858.952536918710 -0.026367894763 -858.956690235975 -0.004153317264 -858.956892246134 -0.000202010159 -858.956923808968 -0.000031562834 -858.956926448875 -0.000002639907 -858.956807928596 0.000118520279 -858.956807695299 0.000000233297 -858.956808281357 -0.000000586058 -858.956808342237 -0.000000060880 -858.956808366103 -0.000000023866 -858.956808367147 -0.000000001044 -858.956808367197 -0.000000000050 -858.956808367231 -0.000000000034 -858.956808367 17 8.556339712320e+02 -4.562138298885e+03 1.569949147257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10261835e-01 -1.12004732e-01 -1.67168101e-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 29 30 31 32 33 8 8 8 8 7 6 6 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 1 -0.010017439 0.018503305 0.021440154 -0.009406395 0.002073224 0.002960777 0.038267819 0.063349218 0.009128781 0.013805909 -0.072442527 -0.010604552 -0.002730233 0.000990958 0.002936745 -0.002032306 -0.000085812 -0.011488130 0.003359766 -0.020207556 -0.001647021 -0.011328037 0.006446610 0.002258351 -0.012860823 -0.002164743 0.001003933 -0.027441436 -0.063716874 -0.010857522 -0.003497362 0.069348653 0.008390695 -0.005358037 -0.002538023 -0.005119449 -0.003984794 0.011428985 -0.006626777 -0.001011183 -0.003182737 0.002238043 0.002336617 -0.001507774 0.000767892 0.007057124 -0.007283051 0.003801050 0.005324681 0.009125108 -0.006286370 0.010334592 0.001693849 -0.002077185 -0.007484695 -0.007383255 0.004099524 -0.003533211 0.002732209 0.004672840 0.006522106 0.004508256 -0.008494748 0.003473757 -0.000075654 -0.001663631 0.003403327 -0.000056694 0.000688741 0.003200074 -0.001154355 0.000507434 0.003294121 -0.000807315 -0.001580196 -0.000570734 -0.005169937 0.000287301 -0.003263261 -0.003359276 0.002073665 0.001508734 0.003221463 -0.001777567 -0.002822394 -0.005306147 0.003373868 -0.003958734 0.002243723 -0.001005276 0.002546609 -0.002571486 0.001343393 0.001317853 0.003003931 -0.001970408 0.005547984 0.000343725 -0.000774355 0.072442527 0.015594301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -858.972076352298 -858.972128824372 -0.000052472074 -858.972127034828 0.000001789544 -858.972166636734 -0.000039601906 -858.972166903334 -0.000000266600 -858.972166848760 0.000000054574 -858.972166965983 -0.000000117223 -858.972166978259 -0.000000012276 -858.972166978740 -0.000000000481 -858.972166978800 -0.000000000060 -858.972166978815 -0.000000000015 -858.972166979 11 8.549208525361e+02 -4.538751691454e+03 1.558669043206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801611 -18.764939 -18.763815 -18.763328 -14.063905 -10.025804 -10.025484 -9.970853 -9.970034 -9.966552 -9.948691 -9.931478 -9.930890 -9.913276 -9.912133 -9.911827 -9.907682 -9.905416 -0.987385 -0.978554 -0.967134 -0.934362 -0.885236 -0.778958 -0.759899 -0.717285 -0.682723 -0.674261 -0.644544 -0.641289 -0.581017 -0.573052 -0.552642 -0.534836 -0.513161 -0.491223 -0.465288 -0.449308 -0.445705 -0.435994 -0.424511 -0.423742 -0.414062 -0.406470 -0.398358 -0.390882 -0.381278 -0.379555 -0.376711 -0.363495 -0.363159 -0.356687 -0.344107 -0.340354 -0.326977 -0.319277 -0.310539 -0.291303 -0.288819 -0.283654 -0.250188 -0.241441 -0.231596 -0.227180 -0.219330 -0.200789 -0.072972 -0.042991 -0.031078 -0.026578 0.028161 0.061090 0.068684 0.082466 0.089573 0.091925 0.098553 0.103469 0.107170 0.110988 0.121261 0.127882 0.131263 0.134998 0.138932 0.146723 0.154202 0.155201 0.164175 0.169976 0.182827 0.186146 0.199000 0.210692 0.212947 0.215499 0.230994 0.238740 0.240923 0.245155 0.250002 0.257666 0.266298 0.269619 0.276019 0.290925 0.300147 0.306986 0.322633 0.325960 0.330884 0.339308 0.346826 0.355451 0.358042 0.360385 0.365250 0.370405 0.376133 0.380737 0.382663 0.390779 0.395222 0.398824 0.410813 0.416904 0.432880 0.434636 0.442516 0.454228 0.462121 0.477942 0.481446 0.498558 0.501184 0.509864 0.528645 0.537762 0.549764 0.597922 0.606130 0.618907 0.631273 0.648140 0.650698 0.657508 0.680330 0.690074 0.711274 0.730597 0.746244 0.770906 0.787231 0.805397 0.826192 0.841836 0.858483 0.872767 0.888698 0.904027 0.906284 0.913258 0.931958 0.934827 0.955983 0.964481 0.988436 0.993731 1.031608 1.034654 1.041890 1.054918 1.081378 1.089353 1.109194 1.117051 1.131952 1.157111 1.170801 1.177021 1.209902 1.280869 1.292516 1.304323 1.332307 1.415472 1.479886 1.483807 1.653515 1.689493 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13235 0.85946 0.94608 0.91491 1.28706 0.98772 1.16492 0.48300 0.22078 0.43570 1.13230 0.85940 0.93907 0.91285 1.02706 1.13901 1.27129 0.25610 0.33037 0.43639 1.13253 0.85916 0.97642 0.85442 1.21858 1.13962 1.01786 0.35603 0.29579 0.36830 1.13253 0.85916 0.97654 0.85512 1.31074 1.04871 1.01558 0.43153 0.21849 0.36883 1.15927 0.83093 0.83434 0.68242 0.97621 0.98592 1.11393 0.10387 0.03269 0.43216 1.17428 0.81424 0.73333 0.64618 0.76293 0.97608 0.91534 0.03939 0.25587 0.12614 1.17444 0.81399 0.74104 0.57748 0.89406 0.82668 0.82616 0.07575 0.09438 0.08617 1.17422 0.81423 0.72507 0.65203 0.86134 0.88684 0.94654 0.10385 0.09241 0.25047 1.17422 0.81423 0.72453 0.65429 0.89518 0.85384 0.94550 0.14671 0.05162 0.25100 1.17461 0.81411 0.79924 0.23731 0.91251 0.83385 0.71503 0.07722 0.07434 0.16398 1.17460 0.81411 0.79811 0.24339 0.88416 0.86349 0.71822 0.11404 0.04970 0.16333 1.17440 0.81411 0.74503 0.63339 0.87216 0.78966 0.92998 0.07519 0.09251 0.18321 1.17447 0.81405 0.77852 0.28502 0.75397 0.94289 0.83148 -0.03371 -0.08451 0.14517 1.17432 0.81418 0.74800 0.52010 0.91379 0.90324 0.82057 0.01129 0.17258 0.26783 1.17435 0.81414 0.75009 0.54844 0.92726 0.89778 0.80247 0.08512 0.15892 0.22783 1.17442 0.81412 0.75503 0.53510 0.91410 0.90910 0.77640 0.04741 0.08628 0.20975 1.17443 0.81417 0.75776 0.51437 0.91096 0.91147 0.77705 -0.01729 0.12353 0.23006 1.17439 0.81420 0.75294 0.52847 0.93435 0.88510 0.79159 0.14662 0.01261 0.21457 0.50478 0.21210 0.50814 0.24867 0.51510 0.22573 0.50638 0.22594 0.50687 0.22996 0.50690 0.22988 0.50656 0.22841 0.51151 0.28064 0.51115 0.24516 0.47899 0.15873 0.51675 0.23489 0.51164 0.23620 0.51592 0.25880 0.51570 0.25487 0.51553 0.25481 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 29 30 31 32 33 O O O O N C C 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 H -0.431975 -0.303831 -0.218696 -0.217221 -0.151755 -0.443786 -0.110168 -0.506986 -0.511124 0.197806 0.176856 -0.309645 0.392633 -0.345908 -0.386394 -0.221714 -0.196528 -0.254847 0.283116 0.243191 0.259167 0.267677 0.263171 0.263221 0.265030 0.207855 0.243693 0.362287 0.248354 0.252160 0.225280 0.229423 0.229656 0.00000 -1.40644299e-01 -2.23601792e-01 -2.46102011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3575 -0.5683 -0.6255 0.9177 -81.2325 -112.2643 -109.4304 -8.6224 1.0034 -3.9874 19.7432 -11.2885 -8.4547 -8.6224 1.0034 -3.9874 -57.8646 16.4698 1.9551 62.2462 43.5678 -4.7975 -14.4314 2.7412 13.3447 -11.2839 -6646.3215 -1040.5055 -409.6036 -248.0510 -40.0187 -117.5208 44.1328 37.3857 61.3221 -1522.4041 -1397.6147 -206.3359 -68.6267 -30.4829 -18.2581 0 -858.972167 7.047E-9 4.67E-5 14.6786223,-8.3927585,-6.2858638,-6.4105195,0.7460095,-2.9645299 C01 [X(C13H15N1O4)] -0.1406443 -0.2236018 -0.246102 @ -0.000050392 0.000114601 0.000160856 0.000033294 -0.000022780 0.000027076 -0.000018226 -0.000009977 0.000024317 -0.000025550 -0.000024732 0.000001096 -0.000117877 -0.000062396 0.000023665 0.000098256 -0.000021256 0.000081081 0.000034394 -0.000161102 -0.000226742 0.000044930 0.000045160 0.000037040 -0.000005025 -0.000068075 0.000051955 0.000004067 0.000064250 -0.000116489 0.000070103 0.000061724 0.000010199 0.000001321 0.000047744 0.000021311 0.000007297 -0.000022052 -0.000006627 -0.000046048 -0.000001285 0.000011776 -0.000051160 0.000017654 -0.000011161 -0.000002063 0.000011005 -0.000007222 0.000034052 -0.000014606 -0.000001964 -0.000008431 0.000016348 -0.000007740 -0.000002416 -0.000000225 -0.000002961 -0.000021239 0.000003313 -0.000013810 -0.000008103 0.000037654 0.000018840 -0.000012713 0.000001109 0.000002415 0.000000097 -0.000009169 0.000003407 -0.000000236 0.000006229 -0.000015129 -0.000007555 0.000004970 -0.000016035 0.000034553 -0.000014916 -0.000000923 0.000013542 -0.000005393 -0.000017696 -0.000001343 0.000007019 -0.000017632 -0.000004552 0.000007021 -0.000001056 0.000016387 -0.000006535 -0.000003334 0.000001832 0.000006052 -0.000002109 -0.000005368 -0.000001964 -0.000005576 -0.000005825 -0.000005388 -0.000000829 234.14339999999987 AuxInfo=1/0/N:18,16,17,14,15,8,9,6,12,7,13,10,11,5,1,3,4,2/E:(2,3)(4,5)(6,7)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,16.1,17.1/rA:33OOO1O1NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s8;s3s5s8;s4s5s9;s2s7;s2;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s8;s9;s9;s12;s12;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000292785 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:18,16,17,14,15,8,9,6,12,7,13,10,11,5,1,3,4,2/E:(2,3)(4,5)(6,7)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,16.1,17.1/rA:33OOO1O1NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s8;s3s5s8;s4s5s9;s2s7;s2;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s8;s9;s9;s12;s12;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6972.inp" -scrdir="/scratch/" chk=000292785-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 000292785 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 16 16 16 16 14 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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 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| 0.000198 0.000056 0.068884 0.026602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.939556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.1896387995 210 492 210 66 66 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 33 33 33 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 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:18,16,17,14,15,8,9,6,12,7,13,10,11,5,1,3,4,2/E:(2,3)(4,5)(6,7)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,16.1,17.1/rA:33OOO1O1NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s8;s3s5s8;s4s5s9;s2s7;s2;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s8;s9;s9;s12;s12;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.888925 0.000000 3.233308 4.433664 0.000000 4.312728 5.588529 4.683337 0.000000 2.875687 4.200044 2.362403 2.358043 0.000000 2.489165 2.883706 2.931374 2.926542 1.465571 0.000000 1.464076 2.402072 3.673607 3.494873 2.488303 1.551724 0.000000 4.308539 6.228619 2.505659 3.679866 2.381003 3.795699 4.567362 0.000000 4.612066 6.530648 3.679072 2.509200 2.381135 3.796418 4.522709 1.548318 0.000000 3.193197 4.760871 1.253675 3.557167 1.415524 2.533155 3.390305 1.532065 2.452427 0.000000 3.787925 5.343194 3.557236 1.255087 1.413071 2.532787 3.298199 2.450946 1.532332 2.365887 0.000000 2.475373 1.471921 4.761786 4.690013 3.843691 2.549080 1.534087 6.019170 6.002629 4.721155 4.689067 0.000000 4.169716 1.407963 5.676647 6.873446 5.579664 4.222038 3.731854 7.604599 7.926512 6.114485 6.709655 2.472101 0.000000 4.994584 2.494715 6.924506 7.428184 6.509105 5.095781 4.402005 8.660723 8.799856 7.223502 7.475766 2.901936 1.416178 0.000000 4.987457 2.386298 5.871104 7.847194 6.263822 5.013987 4.772603 8.077641 8.616600 6.549724 7.525583 3.739651 1.416410 2.460225 0.000000 6.325940 3.760976 8.117169 8.807477 7.858192 6.438194 5.806974 9.982462 10.176351 8.514512 8.857902 4.315886 2.440782 1.415031 2.825117 0.000000 6.316723 3.688385 7.242264 9.156637 7.653425 6.370244 6.087039 9.480143 10.014688 7.950828 8.895125 4.911583 2.441315 2.832038 1.408733 2.441834 0.000000 6.899919 4.232944 8.265317 9.593247 8.366616 6.991152 6.531189 10.357423 10.731444 8.842371 9.498808 5.152597 2.827858 2.458386 2.453936 1.411675 1.417137 0.000000 2.802547 2.509809 2.566626 3.931188 2.089058 1.103427 2.187639 4.095856 4.441159 2.637032 3.382733 2.778630 3.763336 4.854185 4.287169 6.096534 5.655237 6.442313 0.000000 3.433274 3.321717 3.879599 2.659580 2.093694 1.104478 2.188926 4.432845 4.126639 3.355751 2.690513 2.819264 4.494408 5.172077 5.374042 6.482813 6.640149 7.127796 1.806365 0.000000 2.043775 3.363603 4.387844 2.985904 2.762391 2.184102 1.103882 4.721608 4.346503 3.833380 3.083249 2.156576 4.588998 5.018298 5.746300 6.430450 7.005519 7.306737 3.095654 2.502001 0.000000 4.358882 6.616549 2.835088 4.400777 3.128826 4.455905 4.930806 1.103187 2.226274 2.155934 3.220076 6.402093 7.985277 9.044774 8.440737 10.362340 9.838814 10.727362 4.745371 5.221747 5.051777 0.000000 5.237891 6.888542 2.838806 4.406607 3.122728 4.476018 5.448691 1.103442 2.228546 2.160157 3.222278 6.829540 8.219331 9.346093 8.557775 10.622922 9.937011 10.897613 4.599994 5.031706 5.690063 1.774428 0.000000 5.629159 7.315962 4.407554 2.846276 3.125848 4.480285 5.392527 2.228941 1.103367 3.227189 2.161470 6.809491 8.685143 9.550335 9.347089 10.910098 10.729101 11.452979 5.079925 4.610216 5.203608 2.998311 2.421856 0.000000 4.814844 7.052380 4.397815 2.837567 3.126191 4.453591 4.862040 2.226150 1.103381 3.218043 2.156544 6.373696 8.455682 9.247848 9.231213 10.648456 10.629255 11.282454 5.204447 4.811447 4.491726 2.414744 3.000577 1.774393 0.000000 3.439382 2.130104 5.436397 4.603722 4.184448 2.817080 2.194727 6.508306 6.294585 5.264295 4.850417 1.109746 2.802933 2.899712 4.121233 4.257476 5.158911 5.223738 3.142695 2.635378 2.514917 7.022890 7.273950 6.976721 6.708220 0.000000 2.678853 2.123768 5.474960 5.352613 4.648623 3.504315 2.168678 6.675796 6.644965 5.453271 5.396576 1.107202 2.752555 2.842218 4.064014 4.189403 5.089656 5.149886 3.784442 3.827903 2.489374 6.914545 7.564779 7.524500 6.863670 1.812836 0.000000 0.993121 2.543874 2.834167 4.958753 3.145228 2.666889 2.008903 4.466543 5.043775 3.177851 4.300878 2.678445 3.765506 4.799419 4.342600 6.046202 5.689670 6.430160 2.566897 3.692044 2.873557 4.523066 5.261924 6.024541 5.383265 3.703374 2.983583 0.000000 4.860145 2.783879 7.122703 6.971494 6.372494 4.977446 4.120707 8.593244 8.554397 7.242087 7.171504 2.595363 2.193899 1.093978 3.458196 2.174155 3.925925 3.443285 4.975867 4.948758 4.515211 8.978219 9.356690 9.303844 8.916004 2.395532 2.357431 4.886455 0.000000 4.801651 2.566378 5.135486 7.699645 5.874661 4.782277 4.751940 7.474663 8.172041 5.953834 7.218469 4.035313 2.168267 3.441899 1.094556 3.919448 2.190133 3.454814 3.899114 5.274955 5.812291 7.822130 7.864471 8.886620 8.840165 4.542309 4.495262 4.011930 4.351612 0.000000 7.080313 4.657281 9.073096 9.379795 8.643655 7.212265 6.496477 10.826337 10.914706 9.391990 9.546762 4.967779 3.430997 2.170903 3.920948 1.095844 3.437618 2.177562 6.979082 7.166838 6.986295 11.207435 11.507805 11.640840 11.336250 4.776900 4.711991 6.904491 2.488332 5.015228 0.000000 7.066219 4.553288 7.642754 9.958137 8.311037 7.104891 6.938546 9.991194 10.646125 8.467711 9.609094 5.871141 3.431938 3.927634 2.167732 3.436924 1.095609 2.182918 6.283826 7.419726 7.910338 10.334268 10.360736 11.338405 11.305015 6.159262 6.089156 6.342742 5.021533 2.519147 4.346821 0.000000 7.975154 5.327534 9.305108 10.661506 9.452276 8.074336 7.620653 11.433148 11.820454 9.913666 10.584311 6.225495 3.922738 3.449868 3.445566 2.179978 2.184866 1.094880 7.509072 8.182488 8.378524 11.799901 11.953203 12.531944 12.377063 6.253499 6.176498 7.493921 4.344792 4.362619 2.512780 2.519042 0.000000 C13H15NO4 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 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:18,16,17,14,15,8,9,6,12,7,13,10,11,5,1,3,4,2/E:(2,3)(4,5)(6,7)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,16.1,17.1/rA:33OOO1O1NCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;;s8;s3s5s8;s4s5s9;s2s7;s2;s13;s13;s14;s15;s16s17;s6;s6;s7;s8;s8;s9;s9;s12;s12;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1289654 0.1657211 0.1532612 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= 9591 NPrTT= 49251 LenC2= 8223 LenP2D= 26634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.79D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -858.602844318561 -858.384256471296 0.218587847265 -858.862030650170 -0.477774178874 -858.949482179332 -0.087451529163 -858.967509604079 -0.018027424746 -858.971803268690 -0.004293664611 -858.972047047353 -0.000243778663 -858.972076693510 -0.000029646157 -858.972079699714 -0.000003006205 -858.972127291511 -0.000047591797 -858.972126140569 0.000001150942 -858.972127648970 -0.000001508402 -858.972127662702 -0.000000013731 -858.972127684386 -0.000000021684 -858.972127686617 -0.000000002231 -858.972127686703 -0.000000000086 -858.972127686726 -0.000000000023 -858.972127687 17 8.549211083942e+02 -4.538752288524e+03 1.558669413644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139800. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.50D-15 1.00D-09 XBig12= 3.25D+02 1.01D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 1.24D+02 2.38D+00. 99 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 6.05D-01 7.17D-02. 99 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 3.02D-04 1.75D-03. 74 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 3.66D-08 1.39D-05. 7 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 2.41D-12 1.26D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 7.57D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 479 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.304 6.707 162.248 -8.408 -1.360 91.249 322.549 22.183 353.232 -15.927 2.030 149.900 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2023.400S Mon Apr 9 18:36:53 2018 -18.80160 -18.76495 -18.76382 -18.76331 -14.06389 -10.02580 -10.02547 -9.97084 -9.97003 -9.96655 -9.94868 -9.93148 -9.93089 -9.91327 -9.91213 -9.91183 -9.90768 -9.90541 -0.98738 -0.97855 -0.96714 -0.93436 -0.88523 -0.77896 -0.75990 -0.71728 -0.68272 -0.67426 -0.64454 -0.64129 -0.58101 -0.57305 -0.55264 -0.53483 -0.51316 -0.49122 -0.46528 -0.44931 -0.44570 -0.43599 -0.42451 -0.42374 -0.41406 -0.40647 -0.39836 -0.39088 -0.38127 -0.37956 -0.37671 -0.36350 -0.36316 -0.35668 -0.34410 -0.34035 -0.32697 -0.31927 -0.31054 -0.29130 -0.28881 -0.28365 -0.25018 -0.24144 -0.23159 -0.22717 -0.21933 -0.20078 -0.07297 -0.04299 -0.03107 -0.02656 0.02818 0.06112 0.06869 0.08247 0.08957 0.09193 0.09856 0.10347 0.10717 0.11099 0.12127 0.12788 0.13126 0.13500 0.13894 0.14674 0.15421 0.15521 0.16418 0.16999 0.18286 0.18617 0.19901 0.21069 0.21295 0.21551 0.23109 0.23874 0.24092 0.24517 0.25011 0.25768 0.26633 0.26962 0.27603 0.29094 0.30018 0.30699 0.32266 0.32600 0.33089 0.33933 0.34685 0.35545 0.35805 0.36040 0.36526 0.37042 0.37617 0.38074 0.38267 0.39080 0.39524 0.39882 0.41082 0.41690 0.43289 0.43464 0.44254 0.45425 0.46214 0.47795 0.48146 0.49856 0.50121 0.50987 0.52867 0.53779 0.54978 0.59796 0.60614 0.61891 0.63129 0.64819 0.65073 0.65751 0.68033 0.69008 0.71129 0.73063 0.74624 0.77091 0.78724 0.80540 0.82620 0.84185 0.85848 0.87277 0.88871 0.90403 0.90629 0.91328 0.93196 0.93484 0.95597 0.96447 0.98846 0.99374 1.03161 1.03470 1.04187 1.05493 1.08139 1.08936 1.10919 1.11705 1.13195 1.15711 1.17080 1.17702 1.20991 1.28086 1.29253 1.30433 1.33233 1.41547 1.47995 1.48384 1.65354 1.68950 1.75437 1.79943 22.27391 22.34427 22.43780 22.47115 22.52401 22.54922 22.55915 22.56981 22.62649 22.62875 22.64528 22.66677 22.76510 31.47037 41.51239 41.52732 41.54243 41.55780 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 29 30 31 32 33 O O O O N C C 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 H -0.432061 -0.303909 -0.218745 -0.217206 -0.151882 -0.443829 -0.110034 -0.507068 -0.511081 0.198043 0.176849 -0.309509 0.392773 -0.345929 -0.386343 -0.221729 -0.196587 -0.254818 0.283093 0.243222 0.259123 0.267685 0.263174 0.263209 0.265024 0.207804 0.243664 0.362281 0.248301 0.252134 0.225280 0.229435 0.229637 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C C C C C C C C C C -0.069781 -0.303909 -0.218745 -0.217206 -0.151882 0.082486 0.149089 0.023791 0.017152 0.198043 0.176849 0.141959 0.392773 -0.097628 -0.134208 0.003551 0.032848 -0.025181 0.00000 -1.44809584e-01 -1.70410894e-01 -2.83418094e-01 2.10304033e+02 6.70726247e+00 1.62248254e+02 -8.40826883e+00 -1.35971741e+00 9.12492980e+01 -8.0508 -0.0010 -0.0006 -0.0006 3.1908 5.1010 19.2246 25.7470 32.5851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2009 25.7395 32.5581 62.1470 73.9864 85.1355 105.6688 111.6918 137.7739 165.1486 232.9462 263.7321 310.7092 318.6434 387.5423 392.9327 408.6141 412.4658 485.7355 502.2606 509.5901 541.5171 543.1599 577.0002 603.6071 610.2453 649.6572 657.4490 691.4033 739.8935 758.4244 800.9151 823.4699 823.5818 842.1586 890.5463 899.9325 918.6368 959.0034 962.8790 984.1269 984.2080 1011.4639 1011.6053 1022.3638 1035.4540 1071.3879 1078.1606 1083.8972 1105.6544 1143.9853 1155.4704 1168.2784 1178.0328 1209.0281 1217.0338 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1.0923 1.0957 1.1010 1.0654 0.0011 0.0022 0.0032 0.0106 0.0143 0.0083 0.0341 0.0437 0.0674 0.0786 0.1561 0.1684 0.2799 0.1711 0.2610 0.2396 0.1706 0.2855 0.3907 0.4310 0.7167 0.6755 0.6323 0.6811 0.9854 1.3915 1.3830 1.5404 0.5917 1.5787 0.5505 1.8065 0.6302 0.5084 1.3414 0.6855 1.2654 1.0310 2.2585 0.7479 3.2222 0.7501 1.3877 1.3536 1.2753 1.5251 2.2705 2.5174 1.1095 1.5877 0.9446 1.6815 0.8731 0.9550 0.9579 2.5417 1.1244 1.5095 1.6202 1.4904 1.5500 1.3734 1.5977 2.3302 1.9205 1.5309 7.0630 1.5475 1.3125 2.7936 1.3546 1.3722 1.4546 2.6484 9.6605 9.6093 18.8679 19.3855 5.4746 5.7185 5.7221 5.7802 6.0065 5.9941 6.1675 6.2288 6.2484 6.2606 6.3189 6.4076 6.4594 6.5313 7.8726 0.8982 0.3329 0.7145 0.7621 4.0430 0.8664 9.2787 2.2149 9.5020 2.2170 1.1818 5.8216 9.3569 12.5111 4.6991 125.5885 128.4473 2.1795 59.6403 10.0008 2.3695 1.1141 0.2265 12.6211 4.1404 0.3144 6.6143 31.4447 32.1215 2.6053 92.7475 13.5894 7.2022 2.1371 23.4589 5.1606 52.6845 17.1702 47.3219 0.0997 2.0743 0.6861 12.0965 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