Gaussian 09 GINC-KIMIK2032 CBGUSER 000134637 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,6,7,9,10,5,4,12,8,11,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,14.3,16.1/rA:34OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s3s6;s3s7;s1s2;s11;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13621.inp" -scrdir="/scratch/" chk=000134637.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134637 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 16 16 14 12 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 1 1 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 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 1.0078250 1.0078250 0 0 2 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 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 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 R35 R36 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 8 11 11 8 9 10 5 6 7 18 8 19 20 9 21 22 10 23 24 25 26 27 28 29 12 13 14 15 30 16 31 17 32 17 33 34 1.428 1.3589 1.2212 1.4819 1.4803 1.4804 1.5373 1.5355 1.5362 1.0945 1.5409 1.0968 1.0969 1.537 1.0964 1.0966 1.5376 1.0964 1.0966 1.0991 1.0974 1.0969 1.0971 1.0974 1.4848 1.3799 1.3798 1.3948 1.0859 1.3948 1.0859 1.3948 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 A67 8 8 8 9 5 5 5 6 6 7 4 4 4 8 8 19 4 4 4 9 9 21 4 4 4 10 10 23 1 1 1 3 3 5 3 3 3 6 6 26 3 3 3 7 7 28 1 1 2 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 9 10 10 6 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 3 5 25 5 25 25 6 26 27 26 27 27 7 28 29 28 29 29 2 12 12 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 115.815 109.6155 108.3241 108.3497 107.4819 108.1336 111.0464 107.8477 111.0882 111.0892 109.3059 110.0872 109.3087 111.3998 109.5243 107.1728 109.3695 110.149 110.0551 109.8941 110.0237 107.3281 109.4964 110.1465 109.9865 109.8681 109.9963 107.3219 112.5084 108.8362 106.4713 111.6243 109.1997 107.9762 111.8703 109.589 110.1923 109.7809 109.9943 105.2004 111.6762 109.8347 109.7404 109.9384 110.0316 105.4327 126.2183 110.5202 123.2615 118.8979 118.9065 122.1956 118.9037 121.777 119.3189 118.9012 122.547 118.546 120.0024 120.0114 119.9862 119.9996 120.031 119.9691 119.9975 120.0043 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 11 11 11 8 8 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 6 6 6 7 7 7 18 18 18 5 5 5 7 7 7 18 18 18 5 5 5 6 6 6 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 2 2 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 5 25 2 12 1 5 25 1 5 25 6 26 27 6 26 27 7 28 29 7 28 29 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 1 3 25 1 3 25 1 3 25 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -58.7365 177.0112 60.8497 -0.0055 -179.9413 -67.3864 55.3119 174.6253 174.5731 -62.7286 56.5848 -60.2841 177.7161 62.4129 57.7405 -64.2593 -179.5625 57.2959 -64.9443 179.5888 -61.5484 176.2114 60.7445 -61.4465 61.2209 178.6881 54.7385 177.4058 -65.1269 176.8594 -60.4732 56.9941 56.7852 -64.0924 177.7639 -59.5878 179.5347 61.391 178.4531 57.5756 -60.5681 -60.0062 179.069 60.9762 55.9406 -64.9842 176.923 177.8991 56.9743 -61.1185 130.2045 5.4309 -114.6046 8.3243 -116.4493 123.5153 -110.0629 125.1636 5.1281 2.8107 124.7003 -119.9989 123.8431 -114.2673 1.0335 -118.1871 3.7025 119.0033 3.7334 125.9141 -118.3922 124.8269 -112.9924 2.7013 -117.243 4.9376 120.6313 149.9411 -30.0831 -29.997 149.9788 179.9893 -0.2291 0.0144 179.796 -179.9847 -0.8747 -0.0097 179.1002 -0.01 179.954 -179.797 0.167 0.0006 179.7971 -179.1453 0.6512 0.0013 -179.952 -179.9626 0.084 0.0034 179.9568 -179.7932 0.1601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8442 LenP2D= 27954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.40D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00485 0.00633 0.00678 0.00969 0.01907 0.02123 0.02156 0.02157 0.02158 0.02191 0.02236 0.02250 0.02257 0.02291 0.02333 0.02359 0.02619 0.03529 0.03587 0.04043 0.04511 0.04634 0.04738 0.04923 0.05158 0.05215 0.05604 0.05713 0.06178 0.06733 0.07413 0.07467 0.07537 0.07555 0.07703 0.08033 0.08228 0.08492 0.08874 0.09279 0.09382 0.09495 0.11521 0.13086 0.15100 0.15663 0.16000 0.16001 0.16003 0.16017 0.18052 0.18776 0.21995 0.22005 0.23578 0.25016 0.25032 0.25375 0.25531 0.26776 0.27292 0.27513 0.27738 0.28376 0.30346 0.32794 0.32894 0.33158 0.33848 0.33960 0.33983 0.34008 0.34024 0.34032 0.34053 0.34067 0.34071 0.34135 0.34246 0.34302 0.35220 0.35267 0.35271 0.35288 0.35298 0.37237 0.42497 0.42562 0.43324 0.46481 0.46628 0.47846 0.48961 0.58383 0.90847 RFO step: Lambda=-9.77449229D-08. 1 2 3 0.00180216 0.00000181 0.00000000 0.00000125 0.00000062 0.00000062 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 R35 R36 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 A60 A61 A62 A63 A64 A65 A66 A67 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.80987 2.65596 2.37006 2.80119 2.83176 2.83274 2.94217 2.93539 2.94110 2.08745 2.93814 2.08987 2.08839 2.97088 2.09067 2.09176 2.97691 2.09008 2.09212 2.08751 2.08654 2.08424 2.08769 2.08682 2.82160 2.68200 2.68161 2.66393 2.06936 2.66636 2.06614 2.67533 2.06990 2.67458 2.07019 2.07096 2.03867 1.93347 1.86660 1.91460 1.88939 1.91171 1.91637 1.89650 1.92705 1.92237 1.87421 1.92088 1.94380 1.91956 1.92689 1.87890 1.87590 1.92497 1.91639 1.93338 1.94116 1.87257 1.88436 1.91776 1.91719 1.93623 1.93641 1.87219 1.90627 1.88308 1.88531 1.95054 1.86865 1.96846 1.94377 1.87622 1.87200 1.94663 1.94512 1.87637 1.93430 1.89072 1.87200 1.94550 1.94164 1.87681 2.15342 1.95018 2.17930 2.05867 2.13218 2.09234 2.09557 2.06851 2.11910 2.09200 2.08019 2.11100 2.09451 2.09333 2.09535 2.09729 2.09224 2.09366 2.09466 2.09432 2.09420 -1.61838 2.54120 0.40830 -0.10873 3.05737 -1.22109 0.86121 3.02483 2.97631 -1.22458 0.93904 -1.11592 3.03002 1.01667 0.94080 -1.19645 3.07339 0.97344 -1.16607 3.09600 -1.12447 3.01920 0.99809 -1.18657 0.90268 2.98506 0.87865 2.96789 -1.23292 2.99172 -1.20222 0.88016 0.93596 -1.17342 3.04977 -1.13891 3.03490 0.97490 3.03420 0.92482 -1.13518 -1.09804 3.07133 1.01565 0.96274 -1.15107 3.07643 3.07570 0.96189 -1.09379 2.35277 0.25682 -1.84960 0.26269 -1.83326 2.34351 -1.80824 2.37900 0.27259 0.17015 2.26630 -1.91962 2.27423 -1.91281 0.18446 -1.92803 0.16813 2.26539 0.14292 2.25027 -1.93822 2.24520 -1.93064 0.16406 -1.95876 0.14859 2.24328 3.12992 -0.01075 0.01326 -3.12740 -3.14098 0.00152 -0.00030 -3.14098 3.13942 0.00004 -0.00123 -3.14061 0.00137 -3.14012 -3.14115 0.00054 0.00168 -3.14005 3.14102 -0.00072 -0.00092 3.14105 3.14057 -0.00065 -0.00061 3.14060 3.14113 -0.00085 0.00011 0.00011 0.00011 0.00000 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00007 0.00003 0.00009 0.00007 0.00004 0.00005 0.00000 -0.00005 -0.00001 0.00000 0.00004 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00009 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00001 -0.00012 0.00005 -0.00006 0.00003 0.00001 0.00001 -0.00004 -0.00001 0.00009 -0.00001 -0.00007 -0.00005 0.00005 0.00002 -0.00004 -0.00004 0.00001 0.00002 0.00004 0.00002 -0.00001 -0.00002 -0.00004 0.00005 0.00000 0.00000 0.00012 -0.00010 0.00000 0.00003 -0.00006 0.00002 -0.00010 0.00003 0.00001 0.00001 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-0.00012 -0.00017 -0.00021 -0.00026 -0.00011 -0.00017 -0.00024 -0.00029 0.00009 0.00008 0.00014 0.00013 0.00003 0.00003 0.00008 0.00009 0.00021 0.00009 0.00010 -0.00009 0.00008 0.00009 0.00001 0.00000 0.00002 -0.00001 -0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00005 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00018 -0.00005 -0.00019 0.00004 -0.00014 0.00005 0.00004 -0.00004 0.00005 0.00003 0.00004 -0.00014 0.00010 0.00003 0.00003 -0.00006 0.00000 0.00000 0.00006 -0.00004 -0.00001 0.00000 0.00003 0.00000 0.00005 0.00001 -0.00008 -0.00002 -0.00020 0.00000 0.00004 0.00003 0.00002 0.00010 0.00007 0.00004 0.00000 -0.00003 -0.00003 -0.00004 0.00005 0.00007 -0.00016 0.00003 -0.00001 0.00002 -0.00008 0.00007 0.00001 0.00008 -0.00004 -0.00004 0.00001 -0.00005 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00105 -0.00097 -0.00111 0.00043 0.00059 -0.00021 -0.00033 -0.00017 -0.00012 -0.00023 -0.00007 0.00001 -0.00002 0.00001 -0.00023 -0.00026 -0.00022 0.00009 -0.00002 0.00001 0.00024 0.00013 0.00016 -0.00022 -0.00023 -0.00033 -0.00032 -0.00033 -0.00043 -0.00022 -0.00023 -0.00033 -0.00012 -0.00007 -0.00010 -0.00008 -0.00003 -0.00006 -0.00013 -0.00008 -0.00011 0.00024 0.00021 0.00020 0.00008 0.00005 0.00004 0.00014 0.00011 0.00010 0.00014 0.00038 0.00026 0.00027 0.00050 0.00038 0.00030 0.00053 0.00042 0.00015 0.00022 0.00012 0.00012 0.00019 0.00010 0.00008 0.00015 0.00006 -0.00013 0.00001 0.00004 -0.00010 0.00004 0.00007 -0.00016 -0.00002 0.00001 -0.00048 -0.00048 -0.00031 -0.00031 -0.00003 0.00004 -0.00003 0.00004 0.00006 -0.00006 0.00006 -0.00006 0.00003 -0.00002 -0.00005 -0.00010 -0.00008 -0.00010 0.00004 0.00001 -0.00006 0.00005 -0.00001 0.00010 0.00008 -0.00002 0.00010 0.00000 0.00028 0.00012 0.00019 -0.00001 0.00011 0.00013 0.00002 -0.00005 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00009 0.00009 0.00008 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00024 0.00000 -0.00018 -0.00009 -0.00009 -0.00001 0.00006 -0.00003 0.00006 0.00000 0.00003 -0.00005 0.00008 -0.00003 -0.00003 -0.00001 0.00002 -0.00004 0.00001 -0.00003 0.00000 0.00004 0.00005 -0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00020 0.00012 -0.00006 0.00003 0.00004 0.00005 0.00009 -0.00006 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00006 -0.00010 0.00001 -0.00005 0.00006 -0.00014 0.00025 -0.00011 0.00008 -0.00001 -0.00008 0.00002 -0.00012 0.00009 0.00005 -0.00009 0.00005 0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00140 -0.00140 -0.00149 0.00054 0.00014 -0.00049 -0.00045 -0.00034 -0.00028 -0.00024 -0.00013 0.00011 0.00012 0.00015 -0.00016 -0.00015 -0.00012 -0.00007 -0.00014 -0.00018 0.00008 0.00001 -0.00003 -0.00022 -0.00027 -0.00026 -0.00032 -0.00037 -0.00036 -0.00028 -0.00033 -0.00032 -0.00012 -0.00007 -0.00010 -0.00004 0.00001 -0.00002 -0.00006 0.00000 -0.00004 0.00007 0.00008 0.00009 -0.00006 -0.00005 -0.00004 0.00000 0.00001 0.00002 0.00028 0.00043 0.00032 0.00034 0.00049 0.00037 0.00039 0.00053 0.00042 0.00012 0.00009 0.00005 0.00007 0.00003 -0.00001 0.00009 0.00006 0.00002 0.00008 0.00018 0.00023 0.00009 0.00019 0.00023 0.00003 0.00013 0.00018 -0.00160 -0.00174 -0.00201 -0.00215 -0.00013 0.00003 0.00001 0.00017 0.00027 0.00028 0.00013 0.00014 -0.00009 -0.00019 -0.00026 -0.00035 -0.00019 -0.00027 -0.00020 -0.00028 0.00003 0.00013 0.00013 0.00023 0.00011 0.00001 0.00019 0.00009 2.81015 2.65608 2.37025 2.80117 2.83188 2.83287 2.94219 2.93534 2.94112 2.08744 2.93811 2.08989 2.08837 2.97086 2.09066 2.09175 2.97695 2.09010 2.09210 2.08749 2.08654 2.08424 2.08768 2.08679 2.82151 2.68209 2.68168 2.66391 2.06935 2.66637 2.06614 2.67535 2.06990 2.67458 2.07019 2.07096 2.03890 1.93347 1.86642 1.91452 1.88930 1.91171 1.91644 1.89647 1.92711 1.92237 1.87425 1.92083 1.94388 1.91953 1.92686 1.87890 1.87591 1.92493 1.91640 1.93334 1.94116 1.87261 1.88441 1.91775 1.91721 1.93620 1.93638 1.87217 1.90608 1.88320 1.88525 1.95058 1.86869 1.96851 1.94386 1.87615 1.87202 1.94661 1.94510 1.87636 1.93432 1.89078 1.87190 1.94551 1.94158 1.87687 2.15328 1.95043 2.17919 2.05875 2.13217 2.09226 2.09559 2.06839 2.11920 2.09205 2.08009 2.11104 2.09453 2.09335 2.09531 2.09728 2.09227 2.09364 2.09467 2.09432 2.09420 -1.61977 2.53980 0.40681 -0.10819 3.05751 -1.22158 0.86076 3.02449 2.97603 -1.22482 0.93891 -1.11581 3.03014 1.01682 0.94064 -1.19659 3.07327 0.97337 -1.16621 3.09581 -1.12439 3.01921 0.99806 -1.18679 0.90241 2.98479 0.87833 2.96752 -1.23327 2.99144 -1.20255 0.87984 0.93584 -1.17348 3.04967 -1.13895 3.03491 0.97488 3.03414 0.92481 -1.13522 -1.09797 3.07141 1.01574 0.96269 -1.15112 3.07640 3.07570 0.96190 -1.09378 2.35305 0.25725 -1.84928 0.26303 -1.83277 2.34388 -1.80785 2.37954 0.27301 0.17027 2.26639 -1.91957 2.27429 -1.91278 0.18445 -1.92794 0.16818 2.26541 0.14300 2.25046 -1.93799 2.24529 -1.93044 0.16429 -1.95873 0.14872 2.24346 3.12831 -0.01249 0.01125 -3.12955 -3.14111 0.00155 -0.00029 -3.14081 3.13969 0.00032 -0.00110 -3.14047 0.00128 -3.14030 -3.14141 0.00019 0.00149 -3.14032 3.14082 -0.00100 -0.00089 3.14118 3.14069 -0.00042 -0.00050 3.14061 3.14131 -0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000017 0.009728 0.001802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.465238e-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 R35 R36 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 8 11 11 8 9 10 5 6 7 18 8 19 20 9 21 22 10 23 24 25 26 27 28 29 12 13 14 15 30 16 31 17 32 17 33 34 1.4869 1.4055 1.2542 1.4823 1.4985 1.499 1.5569 1.5533 1.5564 1.1046 1.5548 1.1059 1.1051 1.5721 1.1063 1.1069 1.5753 1.106 1.1071 1.1047 1.1042 1.1029 1.1048 1.1043 1.4931 1.4193 1.419 1.4097 1.0951 1.411 1.0934 1.4157 1.0953 1.4153 1.0955 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 A65 A66 A67 8 8 8 9 5 5 5 6 6 7 4 4 4 8 8 19 4 4 4 9 9 21 4 4 4 10 10 23 1 1 1 3 3 5 3 3 3 6 6 26 3 3 3 7 7 28 1 1 2 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 9 10 10 6 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 3 5 25 5 25 25 6 26 27 26 27 27 7 28 29 28 29 29 2 12 12 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 116.8069 110.7795 106.9482 109.6987 108.2538 109.5331 109.8 108.6615 110.4118 110.1438 107.3844 110.0581 111.3716 109.983 110.4027 107.6533 107.481 110.2927 109.8008 110.7743 111.2204 107.2902 107.9658 109.8793 109.8467 110.9376 110.9479 107.2686 109.2214 107.8927 108.0202 111.7578 107.0658 112.7847 111.37 107.4994 107.2574 111.5336 111.4472 107.5079 110.8272 108.3304 107.2576 111.469 111.2477 107.5336 123.3819 111.7372 124.8646 117.9531 122.1648 119.8821 120.0673 118.517 121.4157 119.8628 119.186 120.9511 120.0066 119.9387 120.0547 120.1658 119.8764 119.9579 120.0154 119.9959 119.9887 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 11 11 11 8 8 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 6 6 6 7 7 7 18 18 18 5 5 5 7 7 7 18 18 18 5 5 5 6 6 6 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 2 2 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 5 25 2 12 1 5 25 1 5 25 6 26 27 6 26 27 7 28 29 7 28 29 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 1 3 25 1 3 25 1 3 25 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -92.7261 145.6 23.3937 -6.2298 175.1741 -69.9633 49.3436 173.3098 170.5298 -70.1633 53.8029 -63.9373 173.6075 58.251 53.9039 -68.5513 176.0922 55.7738 -66.8112 177.3876 -64.4275 172.9875 57.1862 -67.9853 51.7196 171.0311 50.3427 170.0476 -70.6409 171.4132 -68.8819 50.4295 53.6267 -67.2319 174.7389 -65.2547 173.8867 55.8575 173.8466 52.9881 -65.0411 -62.9131 175.9743 58.1925 55.1611 -65.9515 176.2667 176.2246 55.1121 -62.6697 134.8036 14.7146 -105.974 15.0508 -105.0382 134.2732 -103.6043 136.3067 15.6181 9.7487 129.8495 -109.986 130.3035 -109.5957 10.5688 -110.4678 9.6329 129.7974 8.1887 128.9312 -111.0516 128.6402 -110.6173 9.3999 -112.2289 8.5136 128.5307 179.3311 -0.6157 0.7598 -179.1869 -179.9651 0.0869 -0.0171 -179.9652 179.8753 0.0023 -0.0704 -179.9434 0.0786 -179.9154 -179.9748 0.0312 0.0963 -179.9119 179.9671 -0.0411 -0.0529 179.969 179.9411 -0.0371 -0.0349 179.9433 179.9733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13229 0.85929 0.94280 0.90346 1.01987 1.20712 1.23973 0.17077 0.36428 0.43098 1.13248 0.85917 0.97601 0.84470 1.30956 1.06411 1.02362 0.40553 0.22253 0.34842 1.15947 0.83063 0.84393 0.74702 1.00228 1.05258 0.94607 0.16398 0.17103 0.07211 1.17430 0.81415 0.72361 0.54642 0.87334 0.88582 0.86901 0.07936 0.09588 0.06206 1.17423 0.81413 0.72316 0.62587 0.89074 0.89539 0.90211 0.13348 0.17800 0.18647 1.17425 0.81419 0.72308 0.60914 0.90525 0.89698 0.87891 0.18331 0.17804 0.10760 1.17425 0.81420 0.72347 0.61036 0.89633 0.86963 0.91526 0.17214 0.07893 0.21497 1.17440 0.81399 0.74855 0.52802 0.72862 0.94736 0.87205 -0.02904 0.14650 0.10770 1.17427 0.81416 0.73042 0.60240 0.93688 0.83027 0.88852 0.20805 0.12833 0.15277 1.17428 0.81417 0.73224 0.60399 0.80219 0.90649 0.94376 0.10065 0.15445 0.24010 1.17448 0.81383 0.80385 0.21184 0.90147 0.84416 0.75872 0.05826 0.11247 0.15390 1.17427 0.81380 0.75806 0.42150 0.91163 0.93832 0.80219 -0.07651 -0.21077 0.21077 1.17434 0.81398 0.75460 0.53547 0.92698 0.95803 0.75276 0.04048 0.19778 0.22193 1.17434 0.81395 0.75459 0.53823 0.95072 0.93232 0.75541 0.12265 0.08744 0.22342 1.17438 0.81411 0.75636 0.50641 0.94016 0.92799 0.75825 0.09117 0.02203 0.23953 1.17438 0.81410 0.75601 0.50378 0.92389 0.94349 0.75899 -0.04853 0.16505 0.24277 1.17440 0.81412 0.75877 0.50488 0.94529 0.92367 0.75157 0.13046 -0.00159 0.23234 0.52242 0.24999 0.51462 0.24207 0.51939 0.26117 0.52002 0.26154 0.52010 0.25995 0.51969 0.26183 0.52026 0.26180 0.52254 0.22060 0.52011 0.24347 0.52095 0.23609 0.52030 0.23788 0.51984 0.24370 0.51589 0.21448 0.51727 0.22406 0.52028 0.24313 0.52065 0.24553 0.52023 0.24410 1.2552 -2.5884 0.9289 3.0230 -80.9098 -101.0198 -101.1734 0.9948 0.1523 5.0535 13.4579 -6.6521 -6.8058 0.9948 0.1523 5.0535 -69.3758 -10.4003 0.2076 -22.5966 8.4837 -2.4934 10.6457 5.0390 6.7862 -3.7395 -4932.4599 -813.9255 -414.3912 21.7443 -30.2448 23.1151 7.7506 -4.7943 -5.8933 -961.8746 -1005.8888 -213.2239 11.4040 7.9267 -0.8304 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 0 214.1552999999999 AuxInfo=1/0/N:17,15,16,13,14,6,7,9,10,5,4,12,8,11,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,14.3,16.1/rA:34OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s3s6;s3s7;s1s2;s11;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342664 0.000000 2.420635 3.469799 0.000000 3.647949 5.277672 2.597720 0.000000 2.459446 4.137922 2.514619 1.556932 0.000000 3.769159 5.654433 2.536526 1.553341 2.520308 0.000000 4.265813 5.283556 2.531379 1.556364 2.542965 2.526315 0.000000 1.486917 2.783193 1.482325 2.507577 1.554794 3.004491 2.834808 0.000000 2.975507 4.632491 1.498505 2.520230 2.849824 1.572122 2.990026 2.453345 0.000000 3.715032 4.347907 1.499020 2.533053 2.994036 2.887858 1.575311 2.395793 2.450899 0.000000 1.405473 1.254179 3.241212 4.901566 3.684786 5.071587 5.253174 2.463988 4.064991 4.441315 0.000000 2.399829 2.437898 4.450052 6.043639 4.802750 5.993705 6.588162 3.776896 4.950552 5.786354 1.493126 0.000000 3.704850 2.884136 5.566878 7.338703 6.080822 7.334923 7.736329 4.953141 6.202341 6.811204 2.496074 1.419256 0.000000 2.771078 3.710558 4.876872 6.132218 4.961016 5.860065 6.958199 4.253596 4.960502 6.322291 2.549322 1.419046 2.456579 0.000000 4.850471 4.293017 6.784343 8.491699 7.231876 8.363818 9.007056 6.205606 7.239258 8.100984 3.798584 2.450777 1.409693 2.832546 0.000000 4.182029 4.885485 6.232419 7.476166 6.321293 7.109001 8.350156 5.664210 6.211266 7.696063 3.833269 2.449178 2.828710 1.410976 2.451954 0.000000 5.042188 5.120577 7.069695 8.553287 7.335941 8.267443 9.279130 6.504423 7.244828 8.489964 4.321200 2.828770 2.446968 2.449693 1.415725 1.415327 0.000000 4.527669 6.210179 3.702259 1.104629 2.193031 2.197712 2.196948 3.474278 3.495629 3.505949 5.811507 6.900930 8.218249 6.890626 9.335212 8.193284 9.326027 0.000000 2.439681 4.500752 3.143155 2.197308 1.105913 2.688199 3.502456 2.194460 3.082350 3.914731 3.765981 4.586563 5.943172 4.445701 6.944272 5.717708 6.850414 2.592172 0.000000 3.083779 4.339700 3.350845 2.213454 1.105128 3.495478 2.891431 2.199252 3.910547 3.548734 4.081601 5.244457 6.416602 5.526661 7.598642 6.865006 7.793799 2.494669 1.784830 0.000000 3.955609 6.101708 3.344801 2.197467 2.820397 1.106335 3.496167 3.531868 2.220216 3.932504 5.328902 6.037080 7.433748 5.652714 8.334180 6.797089 8.059343 2.499639 2.537625 3.781564 0.000000 4.810488 6.560675 3.219248 2.191582 3.489220 1.106913 2.724350 3.946688 2.226338 3.185872 6.060159 7.003559 8.316806 6.877251 9.347587 8.096839 9.252335 2.568869 3.741774 4.361554 1.782462 0.000000 5.265585 6.317963 3.332446 2.194592 3.506716 2.811143 1.106025 3.878710 3.487744 2.224893 6.280806 7.584411 8.744627 7.890368 9.997297 9.261581 10.229520 2.504546 4.356192 3.864285 3.785874 2.553209 0.000000 4.606462 5.325635 3.224680 2.194974 2.764585 3.494293 1.107101 3.138783 3.949331 2.225832 5.463852 6.870671 7.941375 7.363466 9.259841 8.770713 9.628834 2.552754 3.816361 2.671295 4.354593 3.764000 1.782118 0.000000 2.108899 2.320970 2.092526 3.173235 2.228891 3.938576 3.067586 1.104664 3.388786 2.532982 2.514382 3.984571 4.937540 4.760892 6.288113 6.150797 6.803817 4.063376 3.027780 2.384317 4.560893 4.780675 4.149887 3.036289 0.000000 3.891047 5.270673 2.111804 3.342659 3.901356 2.228228 3.487622 3.388659 1.104151 2.733082 4.800464 5.622402 6.774460 5.652348 7.770809 6.817722 7.791474 4.264095 4.178531 4.928839 2.907487 2.384331 3.725924 4.523319 4.190457 0.000000 2.572666 4.465465 2.107750 3.201887 3.111235 2.226218 3.941304 2.650264 1.102934 3.391272 3.649190 4.247283 5.540860 4.042359 6.447360 5.219295 6.313282 4.102672 2.997507 4.196853 2.375415 3.019971 4.527422 4.810889 3.674604 1.779982 0.000000 3.964066 3.984114 2.123486 3.348416 3.491729 3.935801 2.230697 2.670425 3.399548 1.104756 4.387007 5.819598 6.676055 6.578760 8.031906 7.952138 8.595411 4.259400 4.495927 3.791065 4.941008 4.278570 2.917551 2.380393 2.325771 3.676348 4.211551 0.000000 4.515923 5.117706 2.109201 3.221124 3.946080 3.162672 2.227545 3.348461 2.631920 1.104299 5.199488 6.453056 7.440864 6.938837 8.684588 8.260377 9.049512 4.127121 4.769644 4.588897 4.247023 3.132312 2.376767 3.012852 3.560585 2.445935 3.649838 1.781863 0.000000 4.044302 2.539529 5.651424 7.546272 6.306707 7.678546 7.738341 5.061886 6.511081 6.733689 2.665932 2.167352 1.095058 3.438736 2.189902 3.923496 3.449021 8.457527 6.349428 6.542822 7.916759 8.626247 8.755769 7.845030 4.815652 7.044392 6.004963 6.425037 7.367869 0.000000 2.402332 4.016761 4.399862 5.333096 4.253999 4.978549 6.316542 3.792020 4.251194 5.846578 2.764462 2.173085 3.441898 1.093354 3.925802 2.184746 3.446430 6.027003 3.603933 4.919172 4.658556 6.000461 7.197651 6.792304 4.504423 5.016544 3.291470 6.258783 6.459801 4.330629 0.000000 5.827988 4.954445 7.677207 9.474517 8.205009 9.382616 9.904228 7.121662 8.213614 8.936514 4.669707 3.443320 2.174453 3.927888 1.095343 3.444656 2.181128 10.334455 7.971212 8.519097 9.395112 10.352998 10.901251 10.112209 7.098071 8.699760 7.458385 8.777209 9.501672 2.527184 5.021141 0.000000 4.823606 5.848419 6.798344 7.811764 6.741404 7.322313 8.825797 6.271793 6.554297 8.278966 4.720735 3.442041 3.924205 2.175066 3.444205 1.095498 2.179858 8.444926 6.000322 7.332604 6.857979 8.277019 9.681627 9.307957 6.882540 7.144796 5.498326 8.648927 8.806892 5.018984 2.519026 4.349249 0.000000 6.110757 6.195039 8.122221 9.573266 8.368195 9.230831 10.341272 7.580954 8.223373 9.556756 5.417038 3.924676 3.439440 3.441674 2.180962 2.180527 1.095906 10.320654 7.826618 8.827181 8.960536 10.201097 11.278064 10.707179 7.897838 8.733582 7.253049 9.679008 10.088909 4.357583 4.352947 2.512186 2.510145 0.000000 1.2645070 0.2284131 0.2113485 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= 199 199 199 200 200 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8353 LenP2D= 27551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.86D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -747.549766217161 -747.657931498456 -0.108165281296 -747.742961761870 -0.085030263414 -747.106808563868 0.636153198002 -747.819525386337 -0.712716822469 -747.871001161352 -0.051475775015 -747.878767039179 -0.007765877826 -747.878936534493 -0.000169495314 -747.878990271923 -0.000053737430 -747.878995162263 -0.000004890341 -747.879048217938 -0.000053055674 -747.879048424844 -0.000000206906 -747.879048430055 -0.000000005211 -747.879048599970 -0.000000169915 -747.879048627578 -0.000000027608 -747.879048627932 -0.000000000353 -747.879048627978 -0.000000000046 -747.879048628000 -0.000000000023 -747.879048628 18 7.453220219723e+02 -4.181679280693e+03 1.469323472344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.93818362e-01 -1.01837332e+00 3.65439657e-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 34 8 8 7 6 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 1 1 0.003587553 -0.025825130 0.002210277 0.011514702 0.045200100 -0.005197936 -0.002878424 -0.000109004 -0.004569679 -0.005009389 0.005124237 -0.005695544 0.002404646 -0.008489898 0.009214545 0.007649934 -0.013819843 -0.000826874 0.013507794 -0.004136804 0.005824028 0.026226321 0.010020405 0.009073240 -0.006324834 -0.001623225 -0.009387074 -0.001250464 0.012566361 -0.000326263 -0.036974366 -0.011612604 -0.003932357 0.033718023 0.007537234 0.002973699 -0.018712588 0.016412357 0.001190530 -0.006100722 -0.027470289 -0.003517429 -0.009307139 0.008630213 0.001210015 -0.001637998 -0.012315866 -0.002467343 -0.012163371 -0.005637246 -0.000370653 0.002660575 -0.003688599 0.003058668 -0.004727783 -0.003963670 -0.000462772 0.000317975 0.000527020 0.006265614 -0.001178151 -0.006931795 0.001371440 0.006084953 -0.002793981 -0.002415986 0.006387354 -0.002525340 -0.001558930 0.003431472 0.000601190 0.006525276 0.002747472 0.010198154 -0.003624891 0.001039156 0.006922013 -0.002664478 -0.006496948 0.001787239 0.001605354 -0.004816430 0.004905916 0.002600685 -0.003215339 -0.000315032 -0.006769048 0.005163438 0.005116858 -0.000280906 0.006758148 0.000782790 0.001473998 -0.005112709 0.003883505 0.000780251 -0.001061067 -0.006427980 -0.001115752 -0.006231796 -0.002529288 -0.000193706 0.045200100 0.010068960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -747.904937569847 -747.905012938378 -0.000075368531 -747.905013035126 -0.000000096748 -747.904778560942 0.000234474185 -747.904778415076 0.000000145866 -747.904778767614 -0.000000352538 -747.904779294441 -0.000000526827 -747.904779412830 -0.000000118389 -747.904779414081 -0.000000001251 -747.904779414410 -0.000000000328 -747.904779414432 -0.000000000022 -747.904779414 11 7.441435464102e+02 -4.122271307785e+03 1.440370041120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 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 -18.796436 -18.752826 -13.991243 -10.023283 -9.975148 -9.925499 -9.919591 -9.918118 -9.915348 -9.914764 -9.914260 -9.914177 -9.913659 -9.908005 -9.896399 -9.894569 -9.892822 -0.998941 -0.926031 -0.852691 -0.785610 -0.722543 -0.705037 -0.683436 -0.678224 -0.676613 -0.596758 -0.563868 -0.562013 -0.557147 -0.545783 -0.509187 -0.482957 -0.461212 -0.447205 -0.438253 -0.435005 -0.409110 -0.407358 -0.395769 -0.391513 -0.382121 -0.380107 -0.361190 -0.359312 -0.350241 -0.348395 -0.340449 -0.332264 -0.323598 -0.319745 -0.311088 -0.306079 -0.300174 -0.286950 -0.270078 -0.265552 -0.252355 -0.234807 -0.233743 -0.223451 -0.170153 -0.083080 -0.044185 0.005976 0.057705 0.064686 0.090604 0.099459 0.105543 0.109766 0.111878 0.114287 0.119227 0.121370 0.126817 0.132731 0.136187 0.145967 0.146899 0.157658 0.161233 0.163682 0.168023 0.181503 0.189843 0.193362 0.202515 0.206601 0.209944 0.212433 0.225472 0.236452 0.238612 0.256449 0.262100 0.269302 0.272193 0.279743 0.282572 0.286282 0.292575 0.298226 0.303599 0.318105 0.320115 0.327903 0.332888 0.340748 0.348172 0.354441 0.359579 0.364705 0.368202 0.375017 0.378215 0.387379 0.392383 0.396738 0.405821 0.410483 0.419500 0.422888 0.425445 0.435520 0.454614 0.463059 0.468011 0.475939 0.481792 0.491497 0.504658 0.524063 0.531519 0.537917 0.546807 0.559757 0.592695 0.606869 0.622526 0.631530 0.657349 0.671419 0.704201 0.716179 0.737793 0.764232 0.805626 0.825031 0.826157 0.852219 0.872404 0.883826 0.906841 0.916633 0.946852 0.950549 0.957650 0.972157 0.990471 0.993491 1.009556 1.031102 1.044109 1.057058 1.065794 1.080886 1.099505 1.109787 1.126586 1.154504 1.163686 1.181231 1.190376 1.214217 1.221750 1.259313 1.276105 1.280781 1.312651 1.345041 1.429818 1.451040 1.487380 1.697130 1.741263 1.843234 22.279152 22.441545 22.480439 22.548023 22.575921 22.581079 22.601312 22.610427 22.654969 22.662789 22.669338 22.675235 22.681259 22.768354 31.577292 41.534181 41.577922 29.115014 29.117037 22.047537 15.956426 15.959498 15.953661 15.958300 15.956237 15.954485 15.955837 15.955685 15.958037 15.954829 15.959224 15.956424 15.957783 15.957755 2.465308 2.735552 1.728810 1.510486 1.507006 1.625583 1.612488 1.504453 1.511398 1.683765 1.448197 1.429524 1.509229 1.549289 1.563783 1.200292 1.216351 1.055866 1.519087 1.181219 1.372374 1.621500 1.293281 1.390800 1.654487 1.506620 1.236142 1.232089 1.245823 1.370780 1.171163 1.239463 1.193196 1.461096 1.517098 1.376100 1.409046 1.653925 1.393910 1.525375 2.222383 1.276613 1.226935 2.439149 1.810967 1.777083 1.390984 1.913856 1.654012 1.762181 1.365970 1.230572 1.701729 1.229196 1.235685 1.231883 1.200540 1.374086 1.136555 1.386631 1.289810 1.410109 1.265071 1.386164 1.595099 1.235037 1.785432 1.705720 1.611873 1.502092 1.563823 1.227122 1.158491 1.266771 1.470309 1.732130 1.687798 1.401411 1.525403 1.238437 1.302716 1.413824 1.529784 1.661099 1.475628 1.648311 1.405005 1.396888 1.424048 1.424653 1.625844 1.692922 1.919944 1.782377 1.938666 1.481726 1.953128 1.972620 1.597302 1.709505 1.721194 2.051406 2.109548 2.023707 2.293043 2.137178 2.161316 2.270632 2.246569 2.244833 2.086940 1.970315 1.554031 1.970164 1.772725 2.243610 2.178861 2.125651 2.090107 1.731833 2.195654 2.223652 3.094540 1.888135 1.914850 1.969793 2.937242 2.446806 2.067745 2.526456 2.549448 2.528462 2.378398 2.623719 2.819082 2.878116 2.872740 2.858374 2.912511 2.714949 2.920031 2.959071 3.054414 3.095494 2.925126 2.992719 3.068563 2.868909 2.925920 2.857194 2.678687 2.649200 2.673543 2.677114 2.698988 2.678306 2.736778 2.728766 2.750485 2.812546 2.858256 2.898768 3.223375 2.980864 3.074857 2.845090 2.914196 5.023089 4.464905 5.155648 57.410273 57.414494 57.407915 57.405792 57.407831 57.401634 57.406658 57.400116 57.390693 57.390771 57.390771 57.393858 57.373873 57.381060 80.071063 105.848292 105.839644 7.441435464102D+02 PT2713.900S Sun Jul 9 17:06:02 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 29 30 31 32 33 34 O O N C 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 H H -0.270586 -0.186121 0.010914 -0.123947 -0.523591 -0.470742 -0.469538 -0.038159 -0.466064 -0.472317 0.167040 0.256743 -0.376355 -0.353077 -0.230403 -0.233940 -0.233901 0.227586 0.243304 0.219433 0.218446 0.219942 0.218482 0.217939 0.256861 0.236421 0.242962 0.241822 0.236460 0.269636 0.258668 0.236595 0.233819 0.235666 0.00000 -9.92550 -9.91959 -9.91812 -9.91535 -9.91476 -9.91426 -9.91418 -9.91366 -9.90800 -9.89640 -9.89457 -9.89282 -0.99894 -0.92603 -0.85269 -0.78561 -0.72254 -0.70504 -0.68344 -0.67822 -0.67661 -0.59676 -0.56387 -0.56201 -0.55715 -0.54578 -0.50919 -0.48296 -0.46121 -0.44721 -0.43825 -0.43501 -0.40911 -0.40736 -0.39577 -0.39151 -0.38212 -0.38011 -0.36119 -0.35931 -0.35024 -0.34839 -0.34045 -0.33226 -0.32360 -0.31974 -0.31109 -0.30608 -0.30017 -0.28695 -0.27008 -0.26555 -0.25236 -0.23481 -0.23374 -0.22345 -0.17015 -0.08308 -0.04418 0.00598 0.05771 0.06469 0.09060 0.09946 0.10554 0.10977 0.11188 0.11429 0.11923 0.12137 0.12682 0.13273 0.13619 0.14597 0.14690 0.15766 0.16123 0.16368 0.16802 0.18150 0.18984 0.19336 0.20251 0.20660 0.20994 0.21243 0.22547 0.23645 0.23861 0.25645 0.26210 0.26930 0.27219 0.27974 0.28257 0.28628 0.29258 0.29823 0.30360 0.31810 0.32012 0.32790 0.33289 0.34075 0.34817 0.35444 0.35958 0.36471 0.36820 0.37502 0.37822 0.38738 0.39238 0.39674 0.40582 0.41048 0.41950 0.42289 0.42544 0.43552 0.45461 0.46306 0.46801 0.47594 0.48179 0.49150 0.50466 0.52406 0.53152 0.53792 0.54681 0.55976 0.59270 0.60687 0.62253 0.63153 0.65735 0.67142 0.70420 0.71618 0.73779 0.76423 0.80563 0.82503 0.82616 0.85222 0.87240 0.88383 0.90684 0.91663 0.94685 0.95055 0.95765 0.97216 0.99047 0.99349 1.00956 1.03110 1.04411 1.05706 1.06579 1.08089 1.09951 1.10979 1.12659 1.15450 1.16369 1.18123 1.19038 1.21422 1.22175 1.25931 1.27611 1.28078 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13239 0.85926 0.94628 0.91661 0.98546 1.17749 1.25648 0.18932 0.36852 0.47779 1.13253 0.85916 0.97534 0.85829 1.29809 1.05591 1.02254 0.44109 0.23389 0.37411 1.15953 0.83060 0.84709 0.75297 1.00496 1.00843 0.96634 0.18143 0.14436 0.10892 1.17435 0.81415 0.72270 0.55892 0.86557 0.87158 0.86619 0.08379 0.07464 0.07162 1.17428 0.81418 0.72284 0.63813 0.87581 0.89188 0.89937 0.11960 0.15122 0.20905 1.17431 0.81422 0.72226 0.63192 0.89297 0.89198 0.86624 0.16548 0.18849 0.10580 1.17431 0.81422 0.72189 0.63408 0.88942 0.86149 0.89980 0.17714 0.09378 0.18526 1.17449 0.81397 0.74765 0.56178 0.70052 0.95747 0.85462 -0.01656 0.15865 0.09701 1.17434 0.81417 0.73124 0.62246 0.92471 0.81091 0.89026 0.20347 0.12883 0.16313 1.17435 0.81418 0.73179 0.62304 0.79847 0.89510 0.92779 0.11399 0.15940 0.22701 1.17462 0.81385 0.80635 0.22888 0.87818 0.83184 0.73594 0.05703 0.09444 0.16328 1.17435 0.81390 0.75427 0.47349 0.89008 0.91973 0.80025 -0.06506 -0.18735 0.21684 1.17441 0.81402 0.75600 0.55776 0.91253 0.94850 0.74165 0.03063 0.18351 0.21806 1.17441 0.81400 0.75553 0.56177 0.94383 0.91689 0.74224 0.10703 0.10511 0.21680 1.17441 0.81415 0.75566 0.52322 0.93018 0.91560 0.76056 0.08820 0.02853 0.23177 1.17441 0.81414 0.75535 0.51979 0.90982 0.93327 0.76279 -0.04271 0.15087 0.24236 1.17445 0.81415 0.75963 0.52492 0.93590 0.91031 0.74638 0.12711 -0.00130 0.23180 0.51854 0.26962 0.51066 0.26310 0.51444 0.26364 0.51502 0.27229 0.51533 0.27464 0.51478 0.27541 0.51507 0.27153 0.51423 0.20874 0.51702 0.25943 0.51597 0.23070 0.51619 0.24486 0.51725 0.24655 0.51039 0.21977 0.51251 0.22258 0.51539 0.25191 0.51558 0.25471 0.51551 0.25301 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 34 O O N C 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 H H -0.309596 -0.250935 -0.004635 -0.103517 -0.496342 -0.453672 -0.451386 -0.049599 -0.463515 -0.465122 0.215594 0.209497 -0.337057 -0.337606 -0.222280 -0.220114 -0.223360 0.211843 0.226239 0.221917 0.212686 0.210032 0.209817 0.213401 0.277031 0.223549 0.253329 0.238954 0.236206 0.269838 0.264911 0.232693 0.229712 0.231488 0.00000 3.97536557e-01 -1.06414054e+00 -4.53552112e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0104 -2.7048 -0.1153 2.8897 -78.3486 -101.1625 -102.4932 1.4699 1.8402 1.2621 15.6528 -7.1611 -8.4917 1.4699 1.8402 1.2621 -75.7164 -11.8992 -11.4589 -19.3453 7.0975 -15.3111 11.8250 1.5735 -8.3162 -3.6140 -5219.3607 -844.4711 -448.6754 53.3210 49.8188 72.3564 -61.4282 25.6499 -58.8922 -1030.4690 -1078.1882 -229.2566 5.3272 26.8398 16.2133 0 -747.9047794 7.069E-9 2.913E-5 11.6374791,-5.3240813,-6.3133978,1.0928272,1.3681345,0.9383158 C01 [X(C14H17N1O2)] 0.3975366 -1.0641405 -0.0453552 @ 0.000005171 -0.000015790 -0.000044960 0.000017408 0.000109667 0.000002362 -0.000058868 0.000003148 -0.000034338 0.000020206 -0.000022674 0.000006921 -0.000002197 0.000025554 -0.000013388 0.000005878 0.000002709 -0.000005090 -0.000006733 -0.000002007 0.000014764 0.000137753 -0.000004359 0.000057526 0.000006650 -0.000015922 0.000007076 0.000026793 0.000021448 0.000020121 -0.000128452 -0.000117564 0.000021084 0.000039578 0.000057848 0.000004729 -0.000043914 0.000006196 0.000013464 -0.000001580 -0.000022964 -0.000015933 0.000007233 0.000012033 -0.000008449 -0.000002343 -0.000014695 -0.000007020 -0.000007728 -0.000010818 -0.000000561 0.000000928 0.000003730 -0.000002356 0.000002022 -0.000011363 -0.000003963 -0.000009799 -0.000009242 -0.000000006 -0.000001233 0.000007370 0.000001185 -0.000003894 0.000003799 -0.000001452 0.000006251 -0.000004414 -0.000000441 0.000002669 -0.000000350 -0.000005217 -0.000003043 -0.000006705 0.000000271 0.000002382 0.000008210 0.000001475 0.000002207 0.000000136 -0.000009035 0.000000290 0.000002470 0.000008268 -0.000009333 0.000000792 0.000011838 0.000008176 -0.000005745 -0.000001494 -0.000001963 0.000004090 -0.000000396 -0.000005817 -0.000005867 0.000004840 -0.000003965 0.000001337 -0.000013703 -0.000000731 -0.000000060 -0.000008122 214.1552999999999 AuxInfo=1/0/N:17,15,16,13,14,6,7,9,10,5,4,12,8,11,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,14.3,16.1/rA:34OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s3s6;s3s7;s1s2;s11;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000134637 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,6,7,9,10,5,4,12,8,11,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,14.3,16.1/rA:34OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s3s6;s3s7;s1s2;s11;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26582.inp" -scrdir="/scratch/" chk=000134637-Freq.chk nprocshared=8 mem=21GB #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 000134637 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 16 16 14 12 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 1 1 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 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 1.0078250 1.0078250 0 0 2 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 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 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| 0.000554 0.000105 0.082142 0.029577 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.280330e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.8529645854 204 476 204 62 62 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 34 34 34 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 0 214.1552999999999 AuxInfo=1/0/N:17,15,16,13,14,6,7,9,10,5,4,12,8,11,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,14.3,16.1/rA:34OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s3s6;s3s7;s1s2;s11;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342663 0.000000 2.420635 3.469799 0.000000 3.647949 5.277671 2.597720 0.000000 2.459446 4.137922 2.514619 1.556932 0.000000 3.769160 5.654433 2.536526 1.553341 2.520307 0.000000 4.265813 5.283556 2.531379 1.556363 2.542966 2.526314 0.000000 1.486918 2.783193 1.482325 2.507577 1.554794 3.004491 2.834808 0.000000 2.975508 4.632491 1.498505 2.520230 2.849824 1.572123 2.990026 2.453345 0.000000 3.715032 4.347907 1.499020 2.533053 2.994036 2.887858 1.575311 2.395792 2.450899 0.000000 1.405473 1.254180 3.241212 4.901566 3.684786 5.071587 5.253174 2.463988 4.064991 4.441315 0.000000 2.399828 2.437898 4.450052 6.043638 4.802750 5.993705 6.588162 3.776896 4.950551 5.786353 1.493125 0.000000 3.704850 2.884137 5.566879 7.338703 6.080822 7.334924 7.736329 4.953142 6.202342 6.811205 2.496075 1.419256 0.000000 2.771077 3.710558 4.876872 6.132217 4.961016 5.860064 6.958199 4.253596 4.960502 6.322291 2.549322 1.419046 2.456580 0.000000 4.850470 4.293018 6.784343 8.491699 7.231876 8.363818 9.007056 6.205607 7.239258 8.100984 3.798584 2.450777 1.409693 2.832547 0.000000 4.182028 4.885485 6.232418 7.476165 6.321292 7.109001 8.350156 5.664210 6.211266 7.696062 3.833268 2.449178 2.828710 1.410976 2.451954 0.000000 5.042188 5.120578 7.069695 8.553286 7.335940 8.267443 9.279129 6.504424 7.244828 8.489964 4.321200 2.828770 2.446967 2.449694 1.415725 1.415328 0.000000 4.527669 6.210179 3.702259 1.104629 2.193031 2.197712 2.196949 3.474278 3.495630 3.505950 5.811507 6.900930 8.218250 6.890626 9.335212 8.193284 9.326026 0.000000 2.439682 4.500752 3.143155 2.197307 1.105913 2.688199 3.502456 2.194459 3.082350 3.914731 3.765981 4.586563 5.943173 4.445700 6.944272 5.717708 6.850414 2.592172 0.000000 3.083780 4.339700 3.350846 2.213454 1.105129 3.495478 2.891431 2.199252 3.910548 3.548734 4.081601 5.244457 6.416603 5.526662 7.598643 6.865006 7.793799 2.494670 1.784831 0.000000 3.955609 6.101709 3.344801 2.197467 2.820397 1.106335 3.496166 3.531869 2.220216 3.932504 5.328902 6.037080 7.433749 5.652714 8.334180 6.797089 8.059343 2.499639 2.537625 3.781565 0.000000 4.810489 6.560675 3.219248 2.191582 3.489220 1.106913 2.724349 3.946687 2.226338 3.185872 6.060159 7.003558 8.316806 6.877251 9.347587 8.096839 9.252335 2.568869 3.741774 4.361554 1.782463 0.000000 5.265585 6.317962 3.332446 2.194592 3.506716 2.811144 1.106025 3.878709 3.487744 2.224893 6.280806 7.584411 8.744627 7.890367 9.997297 9.261581 10.229519 2.504546 4.356192 3.864285 3.785874 2.553208 0.000000 4.606462 5.325634 3.224680 2.194974 2.764585 3.494292 1.107102 3.138782 3.949331 2.225832 5.463852 6.870670 7.941375 7.363465 9.259841 8.770712 9.628834 2.552754 3.816360 2.671294 4.354593 3.763999 1.782117 0.000000 2.108898 2.320969 2.092527 3.173235 2.228891 3.938576 3.067586 1.104664 3.388786 2.532982 2.514382 3.984570 4.937540 4.760892 6.288112 6.150796 6.803816 4.063376 3.027780 2.384317 4.560893 4.780675 4.149887 3.036289 0.000000 3.891047 5.270672 2.111803 3.342658 3.901356 2.228228 3.487621 3.388658 1.104151 2.733081 4.800464 5.622402 6.774461 5.652348 7.770809 6.817722 7.791474 4.264095 4.178531 4.928839 2.907488 2.384331 3.725924 4.523318 4.190456 0.000000 2.572667 4.465466 2.107750 3.201887 3.111235 2.226218 3.941304 2.650265 1.102934 3.391272 3.649191 4.247284 5.540861 4.042360 6.447361 5.219295 6.313282 4.102672 2.997508 4.196854 2.375415 3.019971 4.527422 4.810889 3.674605 1.779982 0.000000 3.964066 3.984114 2.123487 3.348415 3.491729 3.935801 2.230697 2.670425 3.399548 1.104756 4.387007 5.819598 6.676055 6.578760 8.031906 7.952137 8.595412 4.259400 4.495926 3.791065 4.941008 4.278570 2.917550 2.380393 2.325772 3.676348 4.211551 0.000000 4.515923 5.117706 2.109200 3.221124 3.946080 3.162672 2.227545 3.348461 2.631919 1.104299 5.199488 6.453056 7.440864 6.938836 8.684588 8.260377 9.049511 4.127121 4.769644 4.588897 4.247023 3.132312 2.376767 3.012853 3.560585 2.445934 3.649837 1.781864 0.000000 4.044302 2.539529 5.651425 7.546271 6.306707 7.678546 7.738341 5.061887 6.511081 6.733689 2.665932 2.167352 1.095057 3.438735 2.189902 3.923495 3.449021 8.457527 6.349428 6.542822 7.916760 8.626247 8.755769 7.845030 4.815652 7.044392 6.004963 6.425038 7.367869 0.000000 2.402332 4.016761 4.399862 5.333096 4.253998 4.978549 6.316542 3.792021 4.251194 5.846577 2.764462 2.173085 3.441898 1.093354 3.925802 2.184746 3.446430 6.027002 3.603933 4.919172 4.658556 6.000460 7.197651 6.792304 4.504423 5.016544 3.291471 6.258783 6.459801 4.330629 0.000000 5.827988 4.954445 7.677207 9.474516 8.205008 9.382615 9.904227 7.121663 8.213613 8.936514 4.669706 3.443320 2.174453 3.927888 1.095343 3.444656 2.181128 10.334454 7.971212 8.519097 9.395112 10.352998 10.901250 10.112208 7.098071 8.699760 7.458385 8.777209 9.501672 2.527184 5.021141 0.000000 4.823605 5.848419 6.798343 7.811763 6.741403 7.322312 8.825796 6.271793 6.554297 8.278965 4.720735 3.442042 3.924205 2.175066 3.444205 1.095498 2.179858 8.444926 6.000321 7.332604 6.857979 8.277019 9.681626 9.307956 6.882539 7.144796 5.498326 8.648926 8.806892 5.018983 2.519026 4.349249 0.000000 6.110758 6.195040 8.122222 9.573266 8.368196 9.230831 10.341272 7.580955 8.223373 9.556757 5.417039 3.924676 3.439441 3.441675 2.180962 2.180528 1.095906 10.320654 7.826619 8.827182 8.960536 10.201098 11.278064 10.707179 7.897838 8.733583 7.253049 9.679009 10.088909 4.357583 4.352947 2.512186 2.510145 0.000000 C14H17NO2 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 0 214.1552999999999 AuxInfo=1/0/N:17,15,16,13,14,6,7,9,10,5,4,12,8,11,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,12.3,14.3,16.1/rA:34OO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s3s5;s3s6;s3s7;s1s2;s11;s12;s12;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2645070 0.2284131 0.2113485 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= 9316 NPrTT= 47379 LenC2= 8353 LenP2D= 27551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.86D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -747.604332658073 -747.699032996468 -0.094700338395 -747.745276306104 -0.046243309636 -747.282770261491 0.462506044612 -747.865003692986 -0.582233431494 -747.902766998313 -0.037763305328 -747.905039313250 -0.002272314937 -747.905091900508 -0.000052587258 -747.905104542251 -0.000012641743 -747.904748274941 0.000356267311 -747.904748567404 -0.000000292463 -747.904748624712 -0.000000057308 -747.904749129226 -0.000000504514 -747.904749182981 -0.000000053755 -747.904749185731 -0.000000002749 -747.904749185939 -0.000000000208 -747.904749185957 -0.000000000018 -747.904749186 17 7.441437277112e+02 -4.122271566689e+03 1.440370125206e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078627. IVT= 146662 IEndB= 146662 NGot= 2818572288 MDV= 2599801122 LenX= 2599801122 LenY= 2599759065 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942017. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 3.07D+02 8.75D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 1.26D+02 2.49D+00. 102 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 4.61D-01 8.58D-02. 102 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 1.09D-04 1.07D-03. 62 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 2.69D-08 2.01D-05. 5 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 3.13D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 8.80D-15 1.00D-09 XBig12= 9.67D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 477 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.192 6.310 155.253 -6.295 2.054 102.899 331.724 14.283 324.709 -14.723 8.272 166.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1560S 2017-07-12T18:51:12.000+02:00 -18.79644 -18.75281 -13.99127 -10.02327 -9.97515 -9.92549 -9.91960 -9.91811 -9.91534 -9.91476 -9.91426 -9.91417 -9.91366 -9.90800 -9.89639 -9.89457 -9.89281 -0.99894 -0.92603 -0.85270 -0.78561 -0.72254 -0.70504 -0.68344 -0.67822 -0.67662 -0.59676 -0.56387 -0.56202 -0.55715 -0.54578 -0.50919 -0.48295 -0.46121 -0.44721 -0.43825 -0.43501 -0.40911 -0.40735 -0.39577 -0.39150 -0.38212 -0.38010 -0.36119 -0.35931 -0.35025 -0.34840 -0.34045 -0.33227 -0.32359 -0.31974 -0.31109 -0.30608 -0.30017 -0.28695 -0.27008 -0.26555 -0.25235 -0.23480 -0.23374 -0.22344 -0.17017 -0.08308 -0.04418 0.00598 0.05771 0.06469 0.09060 0.09946 0.10555 0.10976 0.11188 0.11428 0.11924 0.12137 0.12681 0.13274 0.13619 0.14597 0.14691 0.15766 0.16123 0.16369 0.16804 0.18150 0.18985 0.19336 0.20252 0.20660 0.20994 0.21244 0.22547 0.23645 0.23861 0.25646 0.26211 0.26929 0.27220 0.27974 0.28258 0.28630 0.29257 0.29823 0.30360 0.31812 0.32014 0.32789 0.33289 0.34074 0.34818 0.35444 0.35958 0.36471 0.36820 0.37503 0.37825 0.38739 0.39241 0.39674 0.40582 0.41048 0.41950 0.42291 0.42546 0.43554 0.45462 0.46307 0.46801 0.47595 0.48179 0.49151 0.50466 0.52408 0.53154 0.53793 0.54682 0.55975 0.59272 0.60688 0.62253 0.63155 0.65735 0.67146 0.70420 0.71618 0.73775 0.76425 0.80564 0.82503 0.82619 0.85223 0.87239 0.88384 0.90684 0.91666 0.94684 0.95055 0.95766 0.97214 0.99049 0.99350 1.00958 1.03112 1.04413 1.05704 1.06581 1.08091 1.09951 1.10980 1.12656 1.15450 1.16371 1.18123 1.19036 1.21421 1.22174 1.25932 1.27612 1.28078 1.31265 1.34504 1.42983 1.45103 1.48740 1.69715 1.74126 1.84323 22.27916 22.44155 22.48045 22.54803 22.57592 22.58108 22.60131 22.61043 22.65497 22.66279 22.66934 22.67524 22.68127 22.76836 31.57726 41.53419 41.57792 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 34 O O N C 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 H H -0.309687 -0.251065 -0.004709 -0.103766 -0.495996 -0.453318 -0.451294 -0.049621 -0.463333 -0.465383 0.215915 0.209518 -0.337111 -0.337727 -0.222277 -0.220146 -0.223359 0.211844 0.226172 0.221810 0.212571 0.209949 0.209818 0.213387 0.276983 0.223510 0.253289 0.239009 0.236263 0.269872 0.264994 0.232692 0.229707 0.231491 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 O O N C C C C C C C C C C C C C C -0.309687 -0.251065 -0.004709 0.108078 -0.048013 -0.030798 -0.028089 0.227362 0.013466 0.009889 0.215915 0.209518 -0.067239 -0.072733 0.010415 0.009560 0.008132 0.00000 -4.20436861e-01 1.02815284e+00 2.41915806e-01 2.15191989e+02 6.30976443e+00 1.55253053e+02 -6.29514759e+00 2.05444694e+00 1.02898732e+02 -12.8531 -7.1986 -0.0006 0.0005 0.0008 7.6628 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