Gaussian 09 GINC-KIMIK2154 CBGUSER 000158126 EM64L-G09RevD.01 1-Sep-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 282.1861999999998 0 1 AuxInfo=1/0/N:14,15,9,10,21,19,22,11,18,16,13,17,20,7,8,12,6,5,2,3,4,1/E:(1,2)(3,4)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s13;s13;s1;s16;s17;s17;s5s18;s19;s20s21;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11724.inp" -scrdir="/scratch/" chk=000158126.chk nprocshared=12 mem=21GB #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 000158126 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 16 16 16 16 14 12 12 12 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 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 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 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 0 0 0 0 1 1 1 1 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 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 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 12 16 12 5 5 20 7 8 9 10 8 11 23 12 24 25 26 27 28 29 30 13 31 14 15 32 33 34 35 36 37 17 38 39 18 19 20 40 21 41 22 22 42 43 1.361 1.4311 1.2227 1.2547 1.2548 1.4199 1.4905 1.5006 1.4919 1.4926 1.4911 1.4753 1.086 1.4743 1.0862 1.0957 1.0959 1.0953 1.0954 1.0954 1.0959 1.3469 1.0891 1.5034 1.5026 1.0949 1.0949 1.0952 1.0949 1.0949 1.0938 1.5006 1.0972 1.0973 1.3905 1.3904 1.3949 1.0874 1.3948 1.0865 1.3948 1.395 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 3 3 4 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 25 25 26 6 6 6 28 28 29 7 7 13 1 1 2 11 11 14 13 13 13 32 32 33 13 13 13 35 35 36 1 1 1 17 17 38 16 16 18 17 17 20 17 17 21 5 5 18 19 19 22 20 20 21 1 5 5 5 6 6 6 6 6 7 7 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 4 20 20 9 10 9 10 10 11 23 11 23 23 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 31 2 8 8 14 15 15 32 33 34 33 34 34 35 36 37 36 37 37 17 38 39 38 39 39 18 19 19 20 40 40 21 41 41 18 22 22 22 42 42 21 43 43 115.3982 122.0181 118.991 118.9909 116.7801 120.3667 119.0961 117.2996 113.5007 119.7431 118.1333 117.8875 117.547 113.3463 120.4165 116.7337 118.2007 118.4812 113.3301 113.2157 110.2458 110.6972 106.7908 107.9178 107.7469 110.6103 113.2158 110.3264 107.8651 107.7777 106.8224 127.7134 115.0158 117.2665 126.9635 111.4644 121.5721 121.16 123.7889 115.051 110.2367 110.2593 112.3665 108.5359 107.647 107.6668 110.167 110.1277 112.9095 108.4523 107.5316 107.5041 109.0477 109.714 109.7196 110.2157 110.2751 107.8556 119.6946 119.6549 120.6505 119.6691 118.9191 121.4115 119.6767 120.9368 119.3863 120.0121 119.9819 120.006 119.9986 119.9807 120.0207 119.9991 122.0397 117.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 12 3 3 4 4 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 23 23 6 6 8 8 23 23 6 6 7 7 24 24 7 7 31 31 11 11 11 15 15 15 11 11 11 14 14 14 1 1 38 38 39 39 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 5 5 18 18 19 19 42 42 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 16 16 16 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 2 8 17 38 39 18 22 18 22 11 23 11 23 12 24 12 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 12 24 12 24 13 31 13 31 13 31 1 2 1 2 1 2 14 15 14 15 32 33 34 32 33 34 35 36 37 35 36 37 18 19 18 19 18 19 20 40 20 40 21 41 21 41 5 22 5 22 22 42 22 42 21 43 21 43 20 43 20 43 0.0101 179.984 179.9939 59.1935 -59.1294 179.9289 0.007 -0.0905 179.9875 -143.1653 2.2296 1.2645 146.6593 1.1547 145.2411 -142.0494 2.037 -27.0371 92.5162 -148.3632 41.6225 161.1758 -79.7036 -173.8558 -54.3025 64.8181 -79.5464 41.648 161.2984 -148.8378 -27.6434 92.007 65.9625 -172.8431 -53.1927 139.1772 -4.159 -2.2408 -145.577 86.418 -94.3751 156.5061 -24.287 -60.5244 118.6825 -124.2997 55.6758 -54.653 125.3225 90.4861 -89.5383 179.9966 0.0113 0.8051 -179.1802 120.146 -120.0373 0.0747 -59.8675 59.9493 -179.9387 120.3339 -120.0805 0.0954 -59.6523 59.9334 -179.8908 89.9486 -90.0075 -149.5586 30.4854 -30.5878 149.4562 -179.9535 -0.1204 0.0021 179.8352 179.9552 0.107 -0.0004 -179.8486 -179.9294 -0.0075 0.2418 -179.8363 0.004 -179.9645 179.8546 -0.1139 179.933 -0.0741 0.0111 -179.996 -0.0093 179.9975 179.9592 -0.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12705 LenP2D= 39427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.69D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00138 0.00210 0.00251 0.00481 0.00641 0.00740 0.00953 0.01360 0.01420 0.01647 0.01825 0.01947 0.02143 0.02157 0.02164 0.02171 0.02188 0.02217 0.02314 0.02361 0.02461 0.02609 0.02952 0.03039 0.03355 0.03996 0.04624 0.05188 0.05742 0.05811 0.05993 0.06039 0.06796 0.06959 0.07044 0.07240 0.07357 0.07574 0.09381 0.09637 0.10205 0.11466 0.12296 0.14157 0.14308 0.14990 0.15624 0.15895 0.15926 0.15987 0.16008 0.16014 0.16020 0.16041 0.16050 0.16092 0.16116 0.16167 0.16175 0.16196 0.16310 0.16858 0.17531 0.18825 0.21085 0.21975 0.22926 0.23102 0.23509 0.23998 0.24830 0.25002 0.25171 0.25198 0.25273 0.26741 0.27469 0.29125 0.29812 0.31148 0.32076 0.32290 0.32982 0.33209 0.33788 0.33875 0.34081 0.34125 0.34140 0.34161 0.34215 0.34237 0.34249 0.34260 0.34272 0.34306 0.34331 0.34450 0.34598 0.34762 0.35070 0.35129 0.35177 0.35276 0.35346 0.35443 0.35561 0.38408 0.39844 0.40332 0.42587 0.42866 0.44338 0.46398 0.46720 0.47473 0.47797 0.51215 0.58270 0.67823 0.81494 0.90455 RFO step: Lambda=-2.36187500D-08. 1 2 3 0.00095646 0.00000152 0.00000000 0.00000146 0.00000008 0.00000008 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 R37 R38 R39 R40 R41 R42 R43 R44 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.66996 2.83741 2.37844 2.43990 2.44096 2.80704 2.90318 2.95828 2.88555 2.89001 2.97045 2.80760 2.06877 2.79560 2.06907 2.08181 2.09084 2.09165 2.09062 2.08476 2.08943 2.58376 2.07884 2.87190 2.86915 2.09472 2.09454 2.08603 2.09370 2.09452 2.08166 2.86315 2.08551 2.08086 2.66996 2.68627 2.66563 2.06788 2.66996 2.06961 2.66714 2.66548 2.06831 2.06566 2.02173 2.16345 2.05965 2.06008 2.06292 2.08891 2.10017 2.00700 1.97677 2.16404 1.97530 2.09284 1.95249 2.01964 2.19934 1.99423 2.12822 2.02940 1.93428 1.95504 1.91178 1.93446 1.89109 1.88887 1.88057 1.92459 1.96749 1.92335 1.88139 1.88532 1.87910 2.20972 2.02596 2.04750 2.12711 1.97884 2.17702 2.10505 2.17831 1.99982 1.93729 1.93642 1.95532 1.85879 1.88614 1.88619 1.92627 1.93097 1.98203 1.85767 1.87942 1.88237 1.94258 1.88795 1.80378 1.94308 1.94888 1.93217 2.09833 2.10346 2.08139 2.07877 2.12393 2.08049 2.10560 2.07177 2.10570 2.07247 2.07543 2.13528 2.10305 2.09175 2.08838 2.06226 2.08678 2.13414 -0.01698 -3.13724 1.56488 -0.57504 -2.62422 3.14082 0.00316 -0.00158 -3.13925 -2.46178 0.14030 0.07287 2.67495 0.02324 2.53770 -2.43830 0.07616 -0.57131 1.52752 -2.68291 0.66757 2.76640 -1.44403 3.13993 -1.04442 1.02834 -1.44459 0.65901 2.75882 -2.65557 -0.55197 1.54784 1.11805 -3.06153 -0.96172 2.26711 -0.19039 -0.18306 -2.64056 2.65366 -0.48635 -2.36120 0.78198 0.06382 -3.07619 -0.83050 2.33313 0.43030 -2.68925 2.92052 -0.19904 -3.13022 0.00901 0.00978 -3.13418 2.11918 -2.10084 0.00889 -1.02028 1.04289 -3.13057 2.17469 -2.05707 0.06245 -0.96914 1.08228 -3.08138 1.64744 -1.49801 -2.52789 0.60985 -0.35847 2.77926 -3.13947 -0.00016 0.00593 -3.13795 3.13952 0.01399 -0.00590 -3.13142 -3.14102 -0.00349 0.00280 3.14033 0.00325 -3.14089 3.12847 -0.01567 3.13833 -0.00116 0.00082 -3.13867 -0.00067 3.13876 -3.13972 -0.00029 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 -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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00021 0.00025 0.00025 0.00029 0.00048 0.00034 0.00053 0.00015 0.00033 -0.00011 0.00005 -0.00012 0.00004 -0.00006 -0.00007 -0.00007 -0.00021 -0.00021 -0.00022 -0.00141 -0.00140 -0.00141 -0.00126 -0.00125 -0.00126 0.00052 0.00049 0.00055 0.00053 0.00058 0.00055 -0.00014 0.00000 -0.00011 0.00002 0.00010 0.00000 0.00007 -0.00002 0.00006 0.00006 -0.00006 -0.00006 0.00002 -0.00005 0.00012 0.00005 0.00003 -0.00004 0.00003 -0.00004 -0.00007 0.00000 0.00000 0.00007 -0.00005 0.00011 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00010 -0.00006 0.00014 -0.00003 -0.00001 -0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00026 0.00009 -0.00016 0.00023 0.00004 -0.00012 0.00007 -0.00020 0.00011 0.00011 0.00022 -0.00008 0.00017 -0.00018 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0.00030 -0.00364 -0.00370 -0.00371 -0.00324 -0.00329 -0.00331 -0.00025 -0.00040 -0.00023 -0.00037 -0.00023 -0.00038 -0.00022 -0.00019 -0.00007 -0.00004 0.00025 0.00028 0.00010 0.00013 -0.00001 -0.00001 -0.00004 -0.00004 -0.00006 -0.00006 -0.00009 -0.00009 0.00006 0.00000 0.00005 0.00000 -0.00002 0.00003 -0.00002 0.00004 2.66991 2.83752 2.37846 2.43989 2.44094 2.80703 2.90317 2.95824 2.88565 2.88995 2.97060 2.80757 2.06876 2.79554 2.06908 2.08180 2.09084 2.09164 2.09062 2.08478 2.08942 2.58376 2.07883 2.87192 2.86913 2.09470 2.09456 2.08603 2.09374 2.09449 2.08166 2.86312 2.08550 2.08085 2.66995 2.68624 2.66562 2.06788 2.66994 2.06959 2.66715 2.66546 2.06831 2.06565 2.02173 2.16339 2.05968 2.06011 2.06265 2.08901 2.10001 2.00723 1.97681 2.16393 1.97537 2.09264 1.95260 2.01975 2.19955 1.99414 2.12839 2.02922 1.93420 1.95502 1.91176 1.93440 1.89114 1.88891 1.88058 1.92457 1.96754 1.92338 1.88137 1.88530 1.87908 2.20977 2.02592 2.04750 2.12711 1.97890 2.17696 2.10504 2.17840 1.99975 1.93732 1.93639 1.95531 1.85879 1.88620 1.88614 1.92630 1.93090 1.98208 1.85764 1.87943 1.88237 1.94259 1.88796 1.80372 1.94309 1.94895 1.93212 2.09837 2.10344 2.08137 2.07877 2.12397 2.08045 2.10563 2.07183 2.10561 2.07245 2.07544 2.13529 2.10305 2.09175 2.08838 2.06224 2.08677 2.13417 -0.01673 -3.13696 1.56472 -0.57523 -2.62432 3.14118 0.00352 -0.00126 -3.13892 -2.46208 0.14015 0.07236 2.67460 0.02359 2.53811 -2.43814 0.07638 -0.57207 1.52679 -2.68367 0.66672 2.76558 -1.44488 3.13934 -1.04498 1.02775 -1.44325 0.66035 2.76018 -2.65444 -0.55084 1.54899 1.11909 -3.06050 -0.96067 2.26700 -0.19032 -0.18323 -2.64056 2.65371 -0.48622 -2.36136 0.78189 0.06372 -3.07621 -0.83063 2.33303 0.43033 -2.68919 2.92034 -0.19918 -3.13049 0.00916 0.00942 -3.13411 2.11995 -2.10007 0.00957 -1.01989 1.04327 -3.13027 2.17106 -2.06077 0.05875 -0.97237 1.07899 -3.08468 1.64719 -1.49840 -2.52811 0.60947 -0.35870 2.77889 -3.13969 -0.00035 0.00586 -3.13799 3.13977 0.01427 -0.00579 -3.13129 -3.14103 -0.00350 0.00277 3.14029 0.00320 -3.14095 3.12838 -0.01576 3.13839 -0.00115 0.00087 -3.13867 -0.00070 3.13879 -3.13974 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.006969 0.000956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.170880e-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 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 12 16 12 5 5 20 7 8 9 10 8 11 23 12 24 25 26 27 28 29 30 13 31 14 15 32 33 34 35 36 37 17 38 39 18 19 20 40 21 41 22 22 42 43 1.4129 1.5015 1.2586 1.2911 1.2917 1.4854 1.5363 1.5655 1.527 1.5293 1.5719 1.4857 1.0947 1.4794 1.0949 1.1016 1.1064 1.1069 1.1063 1.1032 1.1057 1.3673 1.1001 1.5197 1.5183 1.1085 1.1084 1.1039 1.1079 1.1084 1.1016 1.5151 1.1036 1.1011 1.4129 1.4215 1.4106 1.0943 1.4129 1.0952 1.4114 1.4105 1.0945 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 3 3 4 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 25 25 26 6 6 6 28 28 29 7 7 13 1 1 2 11 11 14 13 13 13 32 32 33 13 13 13 35 35 36 1 1 1 17 17 38 16 16 18 17 17 20 17 17 21 5 5 18 19 19 22 20 20 21 1 5 5 5 6 6 6 6 6 7 7 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 4 20 20 9 10 9 10 10 11 23 11 23 23 12 24 12 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 31 31 2 8 8 14 15 15 32 33 34 33 34 34 35 36 37 36 37 37 17 38 39 38 39 39 18 19 19 20 40 40 21 41 41 18 22 22 22 42 42 21 43 43 115.8366 123.9567 118.0093 118.034 118.1964 119.6859 120.3308 114.9925 113.2604 123.9906 113.1764 119.9112 111.8696 115.717 126.0128 114.2609 121.9381 116.276 110.826 112.0153 109.5367 110.8365 108.3517 108.2241 107.7485 110.2708 112.7291 110.1999 107.7957 108.0206 107.6647 126.6079 116.0787 117.3133 121.8745 113.3793 124.7339 120.6106 124.8082 114.5811 110.9985 110.9486 112.0313 106.5008 108.0681 108.0705 110.367 110.6363 113.5622 106.4368 107.6828 107.8518 111.3015 108.1718 103.3491 111.3305 111.6624 110.7051 120.2256 120.5191 119.2549 119.1045 121.6923 119.2031 120.6421 118.7039 120.6474 118.7436 118.9134 122.3427 120.4959 119.8487 119.6552 118.159 119.5638 122.2771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 12 12 12 3 3 4 4 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 23 23 6 6 8 8 23 23 6 6 7 7 24 24 7 7 31 31 11 11 11 15 15 15 11 11 11 14 14 14 1 1 38 38 39 39 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 5 5 18 18 19 19 42 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 16 16 16 20 20 20 20 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 2 8 17 38 39 18 22 18 22 11 23 11 23 12 24 12 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 12 24 12 24 13 31 13 31 13 31 1 2 1 2 1 2 14 15 14 15 32 33 34 32 33 34 35 36 37 35 36 37 18 19 18 19 18 19 20 40 20 40 21 41 21 41 5 22 5 22 22 42 22 42 21 43 21 43 20 43 20 -0.9727 -179.7508 89.6611 -32.9476 -150.3566 179.9558 0.1809 -0.0906 -179.8655 -141.0497 8.0386 4.1752 153.2636 1.3313 145.3992 -139.7042 4.3637 -32.7335 87.5205 -153.7192 38.249 158.503 -82.7367 179.905 -59.841 58.9193 -82.7688 37.7585 158.0689 -152.153 -31.6256 88.6847 64.0597 -175.4129 -55.1025 129.8958 -10.9086 -10.4883 -151.2927 152.0435 -27.8659 -135.2867 44.8039 3.6565 -176.2529 -47.5841 133.6785 24.6545 -154.0829 167.3335 -11.4039 -179.3481 0.5164 0.5602 -179.5753 121.4201 -120.3694 0.5094 -58.4575 59.753 -179.3682 124.6008 -117.8616 3.5784 -55.5275 62.0101 -176.5499 94.3915 -85.8296 -144.8372 34.9417 -20.5389 159.2401 -179.8784 -0.0094 0.3399 -179.7912 179.8811 0.8016 -0.3378 -179.4173 -179.967 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:14,15,9,10,21,19,22,11,18,16,13,17,20,7,8,12,6,5,2,3,4,1/E:(1,2)(3,4)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s13;s13;s1;s16;s17;s17;s5s18;s19;s20s21;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312673 0.000000 6.622040 8.577411 0.000000 5.577194 7.245591 2.195132 0.000000 5.517163 7.393371 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5.729715 4.581742 5.886098 6.762705 5.861806 3.248690 6.982311 2.178457 1.108479 2.824425 8.457764 8.463493 8.570737 8.727389 8.921791 9.077602 9.180049 4.825619 5.952775 6.973564 6.630672 7.744362 5.625975 5.473512 6.956039 3.453623 0.000000 6.817360 7.228404 9.098838 8.951362 8.665362 5.908390 4.581527 5.586255 7.109568 6.190905 3.242159 6.499716 2.177755 1.108382 2.833411 7.987612 7.762003 7.942360 7.766094 8.109640 7.946102 8.123316 4.855526 5.491259 7.212505 7.249381 8.040331 6.268480 5.635350 7.238812 3.438334 1.776278 0.000000 6.805348 7.048726 10.351199 9.962801 9.757896 5.107334 4.119147 5.071641 6.414275 4.984662 2.634528 6.285550 2.187867 1.103881 3.515704 8.155739 8.245501 8.637489 8.307745 9.051810 8.748031 9.120016 4.723703 4.837318 6.783098 6.471651 7.249576 4.958108 4.319983 6.006748 2.316155 1.790611 1.790560 0.000000 5.344032 6.422867 6.805209 6.422769 6.277025 5.440158 3.921242 5.069927 6.230329 6.317756 3.296853 5.547988 2.168789 2.792042 1.107940 6.295499 5.914361 5.760949 6.214493 5.912071 6.359421 6.220742 3.571581 5.443435 5.948470 6.413436 7.258864 6.454303 6.157677 7.343321 4.175054 3.131621 2.615444 3.814268 0.000000 5.684590 7.105354 7.865928 7.023046 7.183631 5.166254 3.850395 5.322941 5.741748 5.928250 3.264570 6.024519 2.172527 2.845617 1.108372 6.795944 6.735653 6.535090 7.315992 6.935498 7.676495 7.506195 3.451410 5.843286 5.562750 5.619961 6.837770 5.771391 5.954423 6.991702 4.157650 2.664266 3.228872 3.848617 1.775097 0.000000 3.968540 5.490056 6.725205 5.812824 5.896148 4.133021 2.731021 4.000100 4.643667 5.241083 2.742248 4.420843 2.203590 3.525297 1.101570 5.023923 4.971131 4.877797 5.601470 5.424688 6.087230 6.017828 2.042331 4.673484 4.261465 4.810309 5.697846 5.368918 5.366633 6.203241 3.830285 3.856401 3.834580 4.373442 1.783933 1.786203 0.000000 2.122730 2.380431 6.923614 6.049080 5.849287 4.871973 4.937380 3.994835 4.645630 6.157644 6.230972 2.556800 7.000044 8.400549 6.862829 1.103603 2.174841 3.391817 2.730163 4.560217 4.112279 4.877016 4.610206 4.631933 3.938965 5.651057 4.630322 6.989915 6.566894 6.189307 6.798182 9.175069 8.645165 8.691374 7.166375 7.709141 5.944762 0.000000 2.056811 3.722835 6.261814 4.874406 5.032430 4.912766 4.837758 4.436498 4.332714 6.369579 6.186453 3.279802 6.760634 8.252110 6.308412 1.101145 2.177105 2.670140 3.446516 4.066090 4.621639 4.885994 4.162797 5.351390 3.335540 5.111336 4.552245 6.974825 6.951136 6.556584 6.962178 8.852151 8.558821 8.716758 6.688924 6.970681 5.257295 1.813770 0.000000 3.506754 5.251869 3.963674 2.417720 2.681396 6.319405 5.658937 5.736834 5.980416 7.846047 6.666428 4.756144 6.749707 8.135874 5.823658 2.776343 2.195034 1.094277 3.451106 2.166438 3.925904 3.449626 4.726895 6.619559 4.932644 6.559474 6.528725 8.331054 8.284703 8.306414 7.636815 8.627937 8.213185 8.854428 5.889879 6.386812 4.801078 3.738290 2.474184 0.000000 3.332592 2.481358 6.093280 6.083863 5.374183 5.847130 5.404095 4.456720 6.224098 7.014571 6.253230 3.160815 6.796584 7.954860 6.704904 2.738741 2.171541 3.430648 1.095193 3.888788 2.184774 3.445986 5.221020 4.684286 5.652506 7.245595 6.416984 7.945495 7.036714 7.233610 6.748985 8.877425 7.888034 8.243962 6.643783 7.724786 6.017667 2.535930 3.772327 4.351911 0.000000 5.357048 4.840756 4.847281 5.775580 4.663079 7.847782 7.031150 6.420628 8.350499 9.020869 7.533629 5.352541 7.675841 8.598820 7.340122 4.724591 3.451505 3.926631 2.175659 3.416820 1.094505 2.171446 6.736912 6.557192 7.707940 9.281025 8.716264 9.885305 8.894233 9.407881 8.094969 9.495565 8.214305 9.030722 6.896953 8.337445 6.817679 4.820642 5.577946 5.020404 2.515960 0.000000 6.167367 6.546705 2.430440 3.974141 2.691681 8.834172 7.799736 7.641237 9.142388 10.174687 8.252881 6.655421 8.048768 8.974128 7.252571 5.460952 3.945852 3.451005 3.455051 2.170089 2.197983 1.093100 7.199766 8.028932 8.317242 9.899554 9.693850 10.861530 10.167620 10.716804 9.043665 9.664607 8.518028 9.664616 6.660613 8.044146 6.695295 5.954401 5.953156 4.331511 4.368953 2.535925 0.000000 0.3656088 0.1401590 0.1190380 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= 247 247 247 247 247 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12897 LenP2D= 39919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.29D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1014.00269610592 -1014.13359765895 -0.130901553028 -1011.82592685423 2.307670804715 -1014.42577358347 -2.599846729234 -1014.44177595386 -0.016002370398 -1014.26401894790 0.177757005965 -1014.59397909790 -0.329960149997 -1014.60359839822 -0.009619300323 -1014.60600129370 -0.002402895478 -1014.60625260304 -0.000251309339 -1014.60626463255 -0.000012029514 -1014.60629641991 -0.000031787360 -1014.60628839560 0.000008024306 -1014.60629762033 -0.000009224726 -1014.60629865560 -0.000001035271 -1014.60629896827 -0.000000312672 -1014.60629901418 -0.000000045911 -1014.60629902835 -0.000000014163 -1014.60629902903 -0.000000000685 -1014.60629902909 -0.000000000059 -1014.60629902907 0.000000000016 -1014.60629903 21 1.011509267935e+03 -5.834286145972e+03 2.074638194808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602846707. IVT= 229284 IEndB= 229284 NGot= 2818572288 MDV= 2224821174 LenX= 2224821174 LenY= 2224752089 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.53686568e-01 5.70513698e-01 -1.41642574e+00 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 8 8 8 8 7 6 6 6 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 1 1 1 1 -0.002612437 -0.019022516 -0.009808346 -0.015557720 0.046896411 0.021793570 -0.039895415 -0.024514983 -0.020925975 0.026004407 -0.000256923 0.044555754 -0.001973431 -0.003066305 0.002520173 0.013285992 0.014585848 0.016767530 -0.004095909 -0.039345006 -0.013725526 -0.014258967 0.008614518 -0.012286615 0.000731176 0.005884226 0.015394592 0.012742279 0.000971823 -0.004724805 -0.004145483 -0.000722098 -0.011960998 0.035119795 -0.019646678 -0.013652689 0.002018770 -0.005008547 0.001895444 -0.001456760 0.002238798 -0.002211862 -0.002363598 0.004295525 0.002107998 -0.027364410 0.013296641 0.007566615 0.015847230 0.009118095 0.005646517 0.005552737 -0.001268804 0.012150527 -0.003221791 0.004171524 -0.013107535 0.010814966 0.018025360 -0.016941401 -0.002753711 0.000529278 -0.006552626 -0.014313408 -0.005621912 -0.013727280 -0.005185668 0.001687121 0.007431441 0.001584845 -0.000601572 -0.007088276 -0.005645700 0.000502226 0.001202008 0.004846542 -0.004173157 0.004220714 0.000256935 0.006536179 0.002505499 0.004951290 -0.004910223 0.002423668 0.000032961 -0.003029052 -0.004981408 0.002786447 0.006220082 0.002289927 -0.000310239 0.001072262 -0.008621342 0.007875859 -0.004549661 0.000206734 -0.001083948 -0.008942381 0.000138145 -0.001608234 0.002831895 -0.004913473 -0.001208267 -0.008428594 0.002206313 0.007654694 -0.003995523 0.002135227 -0.002125205 0.004771813 0.003526960 0.001413432 0.006233845 -0.001151315 0.001710334 0.002785262 0.005674092 -0.001281925 -0.003633580 0.004980649 0.003779543 0.004737800 -0.002534513 -0.003035251 -0.000059813 -0.004791770 -0.003512757 -0.005209206 0.004367657 0.046896411 0.011853282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.64476322756 -1014.64477077608 -0.000007548519 -1014.64477074049 0.000000035586 -1014.64477078808 -0.000000047585 -1014.64477079278 -0.000000004709 -1014.64477079683 -0.000000004041 -1014.64477079775 -0.000000000928 -1014.64477079779 -0.000000000034 -1014.64477079778 0.000000000005 -1014.64477080 9 1.009752228606e+03 -5.826690455067e+03 2.072057900502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602846707. IVT= 229284 IEndB= 229284 NGot= 2818572288 MDV= 2224821174 LenX= 2224821174 LenY= 2224752089 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811933 -18.803391 -18.803320 -18.762469 -14.213967 -10.033475 -9.980674 -9.972631 -9.947395 -9.943289 -9.942910 -9.938358 -9.937728 -9.935830 -9.925724 -9.921058 -9.913472 -9.898273 -9.896751 -9.891093 -9.890825 -9.890429 -1.112476 -1.008191 -0.957054 -0.931077 -0.823223 -0.810090 -0.751958 -0.733520 -0.725061 -0.679523 -0.662908 -0.646376 -0.633835 -0.627934 -0.625364 -0.588174 -0.571525 -0.540418 -0.515380 -0.503805 -0.495376 -0.477762 -0.471388 -0.462416 -0.458682 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41.563455 29.115704 29.116714 29.116946 29.116928 22.046858 15.957002 15.954405 15.957744 15.955010 15.954300 15.953449 15.959295 15.955352 15.954377 15.955113 15.956038 15.957633 15.955173 15.956437 15.956031 15.956391 15.956190 2.497788 2.469095 2.819951 2.804243 1.578804 1.444706 1.796219 1.465317 1.655616 1.536852 1.596142 1.933910 1.479617 1.395481 1.365866 1.635176 1.509203 1.851627 1.767820 1.515433 1.646449 1.242462 1.709155 1.612247 1.706195 1.603250 1.621598 1.588290 1.452702 1.225526 1.311477 1.773624 1.251218 0.952274 1.219727 1.338393 1.243173 1.232990 1.183486 1.348807 1.288358 1.132552 1.005813 1.457032 1.136283 1.279311 1.516439 1.663816 1.371866 1.290138 2.283531 2.144268 1.334408 2.311944 1.639370 1.699347 2.587898 2.209762 1.378976 2.439855 1.560329 2.121229 1.804984 1.597172 2.139063 2.608648 1.379514 1.182296 1.272634 1.477190 1.260463 1.338387 1.540777 1.224407 1.624989 1.190700 1.288370 1.261667 1.015810 1.420254 1.577660 1.340103 1.067579 1.566672 1.298189 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2.684655 2.665313 2.865469 2.608119 2.665390 2.727857 2.786686 2.765888 2.694063 2.875328 2.723690 2.879950 2.635296 3.035463 3.819956 2.997992 2.890895 3.038509 4.828843 5.094317 5.358434 5.373792 57.408915 57.419353 57.405975 57.412266 57.411816 57.409137 57.397775 57.391235 57.390827 57.397986 57.391870 57.394881 57.387778 57.382928 57.392682 57.382899 57.396329 80.066790 105.851826 105.848503 105.838642 105.839541 1.009752228606D+03 PT28644.600S Fri Sep 1 14:57:29 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 35 36 37 38 39 40 41 42 43 O O O O N C C C 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 H H H H -0.211020 -0.207863 -0.197804 -0.197342 0.024171 0.388161 -0.306044 -0.374590 -0.754398 -0.776711 -0.347495 0.150852 0.406313 -0.797055 -0.819157 -0.419401 0.543596 -0.537557 -0.405938 0.384386 -0.190073 -0.377934 0.278661 0.280939 0.210761 0.211999 0.235741 0.219976 0.227390 0.222399 0.219010 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13243 0.85924 0.95072 0.91128 1.02470 1.22736 1.15270 0.25184 0.44127 0.33177 1.13252 0.85916 0.97244 0.86437 1.23426 1.03579 1.10929 0.40182 0.32203 0.34033 1.13276 0.85882 0.99146 0.93081 0.97657 1.07621 1.23257 0.28744 0.33670 0.38228 1.13276 0.85883 0.99141 0.92961 1.18385 1.21780 0.88423 0.39948 0.41394 0.19477 1.15967 0.83046 0.89533 0.64823 0.96594 0.98113 0.95906 0.21161 0.23120 0.09768 1.17436 0.81410 0.73796 0.43163 0.84304 0.87725 0.85095 -0.04078 0.05464 -0.05680 1.17426 0.81406 0.73402 0.58597 0.91936 0.82559 0.89975 0.15115 0.03523 0.12266 1.17421 0.81413 0.72855 0.58420 0.87066 0.88320 0.91188 0.11879 0.12722 0.16347 1.17423 0.81428 0.72423 0.71699 0.94048 0.91459 0.86390 0.23245 0.21406 0.14977 1.17424 0.81429 0.72636 0.70913 0.86689 0.92547 0.92164 0.14339 0.23304 0.21865 1.17440 0.81401 0.75198 0.49555 0.86168 0.90690 0.83769 0.18830 0.01006 0.22892 1.17466 0.81385 0.80712 0.25617 0.87835 0.78333 0.76996 0.04972 0.11450 0.07498 1.17447 0.81405 0.75553 0.38705 0.82590 0.91136 0.80244 -0.03106 -0.05262 0.05027 1.17423 0.81430 0.72515 0.72863 0.90805 0.90973 0.90304 0.21217 0.21588 0.19943 1.17421 0.81430 0.72369 0.73024 0.89637 0.92114 0.90999 0.18287 0.23735 0.20272 1.17438 0.81408 0.74092 0.71589 0.70699 0.92654 0.96591 0.04114 0.16134 0.22477 1.17440 0.81399 0.75936 0.37389 0.83705 0.84281 0.90761 0.02679 -0.02295 -0.22440 1.17437 0.81396 0.75436 0.58200 0.82820 0.83462 0.95467 0.17377 0.17802 0.22900 1.17443 0.81397 0.75941 0.58459 0.83222 0.85169 0.91230 0.14426 0.20430 0.08340 1.17440 0.81397 0.76849 0.35998 0.85566 0.81384 0.90341 0.04510 0.06208 -0.17740 1.17441 0.81412 0.75617 0.53189 0.83277 0.83642 0.93916 0.08546 0.07599 0.14826 1.17439 0.81404 0.75660 0.57493 0.85511 0.85635 0.89877 0.18271 0.16442 0.08682 0.51446 0.22639 0.51078 0.22922 0.50873 0.23854 0.50889 0.27536 0.50909 0.27914 0.50814 0.26909 0.51353 0.27197 0.50940 0.26717 0.51668 0.28545 0.50728 0.27455 0.50730 0.27271 0.51179 0.26053 0.50699 0.27004 0.50676 0.27028 0.51382 0.25283 0.50717 0.24869 0.51460 0.25946 0.50653 0.20145 0.50852 0.20195 0.51364 0.24402 0.50650 0.20444 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 35 36 37 38 39 40 41 42 43 O O O O N C C C 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 H H H H -0.283316 -0.272022 -0.205622 -0.206666 0.019693 0.313649 -0.262053 -0.376304 -0.744972 -0.733105 -0.269491 0.277342 0.362617 -0.790628 -0.792877 -0.471951 0.511449 -0.522983 -0.360571 0.380484 -0.194642 -0.364138 0.259151 0.260000 0.252730 0.215756 0.211774 0.222770 0.214492 0.223425 0.197869 0.218172 0.219989 0.227678 0.222973 0.222959 0.233349 0.244138 0.225938 0.292017 0.289530 0.242340 0.289056 0.00000 1.48656429e+00 6.35757241e-01 -4.12735835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7785 1.6159 -1.0491 4.2413 -137.1520 -136.0310 -129.7217 -16.2407 11.4367 10.7885 -2.8504 -1.7294 4.5799 -16.2407 11.4367 10.7885 60.5120 12.0073 -9.2846 15.7977 87.9386 -59.9394 -28.0285 17.0798 8.0865 -13.7611 -8829.6506 -2836.4964 -1125.6119 -472.3020 334.5011 -332.9884 10.6815 250.1095 -44.9524 -2034.4080 -1568.5198 -692.0443 89.6231 107.3514 -116.0282 0 -1014.6447708 3.419E-9 1.31E-5 -2.1192316,-1.2857876,3.4050192,-12.0745566,8.5029211,8.0209751 C01 [X(C17H21N1O4)] 1.4865643 0.6357572 -0.4127358 @ 0.000003324 0.000008604 -0.000009340 0.000007668 0.000000636 0.000003326 0.000009567 0.000006785 0.000002971 -0.000009643 -0.000004145 -0.000023798 -0.000005178 -0.000004067 -0.000000766 0.000009302 0.000004231 -0.000053384 0.000005708 -0.000072683 0.000016717 -0.000008664 0.000060841 0.000052653 -0.000021166 -0.000003827 0.000017106 -0.000010810 -0.000007583 0.000015432 -0.000007412 0.000018202 -0.000018375 -0.000004183 -0.000010565 0.000008218 0.000010453 -0.000005542 0.000012975 0.000007897 -0.000000749 0.000003607 -0.000002296 -0.000001373 -0.000009956 0.000000492 -0.000007104 0.000006931 0.000000119 0.000000082 -0.000013769 -0.000001747 -0.000003830 -0.000009078 0.000012198 0.000005319 0.000026040 0.000002988 0.000005789 0.000001623 -0.000001698 0.000003154 -0.000002390 -0.000002221 0.000008816 -0.000006236 -0.000001987 0.000006191 0.000003158 0.000006142 -0.000006319 0.000000352 -0.000000341 -0.000003869 0.000001456 0.000002661 -0.000006672 0.000002319 0.000001900 -0.000007311 0.000006565 0.000000703 -0.000009554 0.000000645 0.000004487 0.000005476 -0.000000230 0.000007560 -0.000004039 0.000013767 -0.000002114 0.000000844 0.000001650 -0.000003778 0.000000937 -0.000009214 -0.000001185 0.000003409 -0.000010713 -0.000002022 0.000003206 -0.000004446 -0.000008226 0.000007610 -0.000010030 -0.000003321 -0.000005492 -0.000016519 0.000005219 -0.000000299 0.000002582 -0.000000978 0.000002800 0.000007954 0.000001742 0.000000998 0.000002694 -0.000001255 -0.000004796 -0.000002379 -0.000003481 -0.000002397 -0.000003085 0.000001406 0.000010403 -0.000000053 0.000002173 0.000007883 -0.000006977 282.1861999999998 AuxInfo=1/0/N:14,15,9,10,21,19,22,11,18,16,13,17,20,7,8,12,6,5,2,3,4,1/E:(1,2)(3,4)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s13;s13;s1;s16;s17;s17;s5s18;s19;s20s21;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000158126 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:14,15,9,10,21,19,22,11,18,16,13,17,20,7,8,12,6,5,2,3,4,1/E:(1,2)(3,4)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s13;s13;s1;s16;s17;s17;s5s18;s19;s20s21;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11690.inp" -scrdir="/scratch/" chk=000158126-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 000158126 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 16 16 16 16 14 12 12 12 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 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 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 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 0 0 0 0 1 1 1 1 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 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| 0.000263 0.000072 0.096792 0.026033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.269316e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1730.2355207544 262 612 262 81 81 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 43 43 43 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 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:14,15,9,10,21,19,22,11,18,16,13,17,20,7,8,12,6,5,2,3,4,1/E:(1,2)(3,4)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s13;s13;s1;s16;s17;s17;s5s18;s19;s20s21;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336328 0.000000 6.856674 7.942322 0.000000 5.783121 7.415662 2.280057 0.000000 5.732783 7.018179 1.291142 1.291701 0.000000 3.135967 3.767968 9.500121 8.376589 8.434549 0.000000 2.926196 3.807907 8.418951 7.463345 7.444928 1.536297 0.000000 2.417350 2.427840 8.615280 7.796273 7.632901 1.565457 1.571895 0.000000 3.094561 4.277487 9.550741 8.125392 8.377334 1.526967 2.628434 2.682639 0.000000 4.596199 4.743680 10.943306 9.880890 9.912766 1.529327 2.650699 2.610077 2.552427 0.000000 4.263224 4.827116 8.907654 8.178250 8.078193 2.668269 1.485717 2.647136 3.930031 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3.248690 6.982312 2.178458 1.108479 2.824425 8.457765 8.463494 8.570738 8.727390 8.921790 9.077603 9.180049 4.825619 5.952775 6.973564 6.630672 7.744362 5.625975 5.473512 6.956039 3.453623 0.000000 6.817360 7.228404 9.098837 8.951361 8.665362 5.908391 4.581527 5.586254 7.109568 6.190905 3.242159 6.499716 2.177755 1.108382 2.833411 7.987612 7.762003 7.942360 7.766095 8.109639 7.946102 8.123316 4.855526 5.491259 7.212506 7.249381 8.040331 6.268480 5.635350 7.238812 3.438334 1.776278 0.000000 6.805349 7.048726 10.351199 9.962801 9.757896 5.107335 4.119148 5.071641 6.414275 4.984663 2.634528 6.285551 2.187867 1.103881 3.515705 8.155740 8.245502 8.637489 8.307746 9.051810 8.748032 9.120017 4.723703 4.837318 6.783098 6.471651 7.249576 4.958108 4.319983 6.006748 2.316155 1.790611 1.790560 0.000000 5.344033 6.422868 6.805209 6.422769 6.277025 5.440158 3.921242 5.069926 6.230329 6.317756 3.296853 5.547988 2.168789 2.792042 1.107940 6.295499 5.914361 5.760950 6.214493 5.912071 6.359421 6.220742 3.571581 5.443435 5.948470 6.413436 7.258863 6.454303 6.157677 7.343321 4.175054 3.131620 2.615444 3.814267 0.000000 5.684590 7.105354 7.865928 7.023045 7.183631 5.166254 3.850395 5.322940 5.741748 5.928250 3.264570 6.024519 2.172527 2.845617 1.108372 6.795944 6.735652 6.535090 7.315992 6.935497 7.676495 7.506195 3.451409 5.843286 5.562750 5.619961 6.837769 5.771392 5.954423 6.991702 4.157650 2.664266 3.228872 3.848616 1.775097 0.000000 3.968541 5.490056 6.725204 5.812824 5.896148 4.133021 2.731021 4.000100 4.643667 5.241083 2.742248 4.420843 2.203590 3.525296 1.101569 5.023923 4.971132 4.877797 5.601471 5.424687 6.087230 6.017828 2.042332 4.673484 4.261465 4.810309 5.697846 5.368918 5.366634 6.203242 3.830285 3.856401 3.834580 4.373442 1.783933 1.786203 0.000000 2.122729 2.380431 6.923614 6.049080 5.849287 4.871973 4.937381 3.994835 4.645630 6.157644 6.230972 2.556800 7.000044 8.400549 6.862828 1.103602 2.174841 3.391817 2.730163 4.560217 4.112278 4.877016 4.610206 4.631933 3.938966 5.651056 4.630322 6.989915 6.566895 6.189307 6.798182 9.175070 8.645165 8.691375 7.166376 7.709141 5.944762 0.000000 2.056810 3.722835 6.261814 4.874406 5.032430 4.912766 4.837758 4.436498 4.332713 6.369578 6.186453 3.279802 6.760634 8.252110 6.308411 1.101145 2.177105 2.670140 3.446516 4.066090 4.621639 4.885994 4.162797 5.351390 3.335540 5.111335 4.552245 6.974825 6.951136 6.556583 6.962178 8.852151 8.558820 8.716758 6.688924 6.970681 5.257295 1.813770 0.000000 3.506753 5.251868 3.963674 2.417721 2.681397 6.319405 5.658937 5.736833 5.980415 7.846046 6.666427 4.756144 6.749707 8.135874 5.823657 2.776343 2.195033 1.094276 3.451105 2.166438 3.925903 3.449626 4.726895 6.619559 4.932644 6.559473 6.528724 8.331053 8.284703 8.306413 7.636814 8.627937 8.213185 8.854428 5.889879 6.386812 4.801077 3.738289 2.474183 0.000000 3.332592 2.481357 6.093280 6.083863 5.374183 5.847130 5.404095 4.456719 6.224097 7.014570 6.253230 3.160814 6.796584 7.954860 6.704903 2.738741 2.171541 3.430649 1.095193 3.888788 2.184774 3.445987 5.221020 4.684285 5.652506 7.245594 6.416984 7.945495 7.036714 7.233609 6.748984 8.877425 7.888033 8.243962 6.643783 7.724786 6.017666 2.535930 3.772327 4.351911 0.000000 5.357048 4.840755 4.847281 5.775581 4.663079 7.847782 7.031150 6.420628 8.350498 9.020868 7.533629 5.352541 7.675841 8.598820 7.340122 4.724591 3.451505 3.926632 2.175659 3.416821 1.094505 2.171446 6.736912 6.557191 7.707940 9.281025 8.716264 9.885305 8.894232 9.407880 8.094969 9.495565 8.214305 9.030722 6.896954 8.337444 6.817679 4.820642 5.577946 5.020404 2.515960 0.000000 6.167367 6.546704 2.430440 3.974141 2.691681 8.834173 7.799736 7.641237 9.142388 10.174687 8.252881 6.655422 8.048768 8.974128 7.252570 5.460953 3.945852 3.451005 3.455051 2.170089 2.197984 1.093100 7.199766 8.028932 8.317243 9.899554 9.693850 10.861530 10.167620 10.716804 9.043665 9.664607 8.518028 9.664616 6.660613 8.044146 6.695295 5.954401 5.953156 4.331511 4.368953 2.535926 0.000000 C17H21NO4 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 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:14,15,9,10,21,19,22,11,18,16,13,17,20,7,8,12,6,5,2,3,4,1/E:(1,2)(3,4)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s13;s13;s1;s16;s17;s17;s5s18;s19;s20s21;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3656087 0.1401590 0.1190380 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= 15225 NPrTT= 77553 LenC2= 12897 LenP2D= 39919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.29D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1014.06204505869 -1014.18224074685 -0.120195688165 -1011.89980039589 2.282440350963 -1014.44446028503 -2.544659889143 -1014.51626991457 -0.071809629538 -1014.35768548904 0.158584425527 -1014.60544284576 -0.247757356720 -1014.61611640728 -0.010673561514 -1014.64146870473 -0.025352297455 -1014.64452428291 -0.003055578178 -1014.64471840250 -0.000194119590 -1014.64473247970 -0.000014077195 -1014.64467563893 0.000056840765 -1014.64466398262 0.000011656309 -1014.64467876084 -0.000014778223 -1014.64467953428 -0.000000773432 -1014.64467950120 0.000000033075 -1014.64467962472 -0.000000123515 -1014.64467966126 -0.000000036541 -1014.64467966249 -0.000000001234 -1014.64467966256 -0.000000000069 -1014.64467966259 -0.000000000025 -1014.64467966 22 1.009752653859e+03 -5.826691289667e+03 2.072058435391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846095. IVT= 228672 IEndB= 228672 NGot= 2818572288 MDV= 2224821786 LenX= 2224821786 LenY= 2224752701 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630112. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 4.12D+02 9.84D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 2.55D+02 5.31D+00. 129 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 6.92D-01 8.20D-02. 129 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 4.50D-04 2.29D-03. 81 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 6.12D-08 3.26D-05. 7 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 4.59D-12 2.44D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.16D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 607 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.554 31.063 217.429 -3.411 5.673 188.957 368.447 96.015 401.896 -28.787 33.136 429.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3226.700S Sat Sep 2 05:16:16 2017 -18.81192 -18.80340 -18.80332 -18.76246 -14.21397 -10.03346 -9.98068 -9.97263 -9.94741 -9.94329 -9.94292 -9.93833 -9.93773 -9.93584 -9.92569 -9.92103 -9.91345 -9.89825 -9.89676 -9.89109 -9.89082 -9.89043 -1.11248 -1.00818 -0.95706 -0.93107 -0.82323 -0.81007 -0.75196 -0.73351 -0.72506 -0.67952 -0.66290 -0.64638 -0.63383 -0.62793 -0.62536 -0.58817 -0.57153 -0.54042 -0.51537 -0.50380 -0.49538 -0.47775 -0.47139 -0.46242 -0.45869 -0.44242 -0.43660 -0.42896 -0.42500 -0.41323 -0.40950 -0.40549 -0.39037 -0.38607 -0.38264 -0.37905 -0.36175 -0.36059 -0.35507 -0.35117 -0.34643 -0.34126 -0.34064 -0.33840 -0.32973 -0.32393 -0.31930 -0.30713 -0.29144 -0.28746 -0.27279 -0.26740 -0.26221 -0.25941 -0.25516 -0.25178 -0.24131 -0.23276 -0.19555 -0.14134 -0.07568 -0.05802 -0.05373 -0.01087 0.04165 0.05176 0.07510 0.07910 0.07947 0.08828 0.08990 0.10010 0.10155 0.10636 0.11141 0.11722 0.12080 0.12388 0.12460 0.13033 0.13537 0.14074 0.14308 0.14804 0.15422 0.15799 0.16686 0.16791 0.17315 0.18055 0.18404 0.18719 0.19030 0.19599 0.20200 0.20513 0.20645 0.21499 0.21831 0.22295 0.22647 0.23510 0.23712 0.24355 0.24876 0.25556 0.26321 0.26952 0.27724 0.28265 0.28921 0.29427 0.29765 0.30061 0.30905 0.31154 0.31867 0.32624 0.33516 0.33652 0.34241 0.35000 0.35658 0.36098 0.36641 0.36747 0.37050 0.37282 0.37810 0.38033 0.38552 0.40242 0.40377 0.41443 0.42286 0.42913 0.43172 0.44215 0.45408 0.45598 0.46718 0.47986 0.48971 0.49284 0.50066 0.51222 0.51803 0.52751 0.53374 0.53745 0.54228 0.55428 0.55900 0.57122 0.58786 0.61004 0.61764 0.62420 0.63421 0.64321 0.66584 0.67011 0.67792 0.68655 0.70515 0.73009 0.74706 0.75948 0.76471 0.79485 0.80274 0.81629 0.83419 0.84335 0.86566 0.86812 0.88129 0.88896 0.91272 0.91983 0.93713 0.94773 0.97058 0.97287 0.98272 0.99322 1.01877 1.02963 1.04371 1.04705 1.05612 1.07180 1.07846 1.09558 1.10931 1.11358 1.12626 1.13713 1.15075 1.17153 1.17967 1.18340 1.19714 1.22209 1.26844 1.28433 1.29934 1.30297 1.32181 1.36086 1.37307 1.41340 1.43256 1.45538 1.54083 1.70491 1.73918 1.76824 22.26710 22.34284 22.43715 22.50904 22.52412 22.52959 22.58606 22.60060 22.62344 22.63265 22.64063 22.65189 22.65669 22.67005 22.67774 22.74885 22.76721 31.33905 41.44520 41.51033 41.55028 41.56346 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 35 36 37 38 39 40 41 42 43 O O O O N C C C 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 H H H H -0.283386 -0.272063 -0.205621 -0.206664 0.019677 0.313514 -0.261636 -0.376025 -0.744978 -0.733268 -0.269467 0.277334 0.362608 -0.790681 -0.792855 -0.471840 0.511345 -0.523014 -0.360618 0.380535 -0.194652 -0.364121 0.259015 0.259896 0.252741 0.215736 0.211753 0.222801 0.214525 0.223448 0.197815 0.218177 0.219998 0.227689 0.222964 0.222942 0.233335 0.244086 0.225961 0.292014 0.289549 0.242362 0.289068 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 19 20 21 22 O O O O N C C C C C C C C C C C C C C C C C -0.283386 -0.272063 -0.205621 -0.206664 0.019677 0.313514 -0.002620 -0.116129 -0.064748 -0.072493 -0.071652 0.277334 0.362608 -0.124817 -0.113614 -0.001793 0.511345 -0.231000 -0.071069 0.380535 0.047709 -0.075053 0.00000 -1.55273437e+00 -4.78973729e-01 -3.78130953e-01 2.33553727e+02 3.10628643e+01 2.17429412e+02 -3.41057582e+00 5.67333944e+00 1.88957234e+02 -11.0688 -4.2951 -3.0626 -0.0006 0.0005 0.0007 9.2101 14.2745 25.6906 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 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|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 8.1357 13.4463 25.3655 32.5983 53.4072 71.7276 75.6886 102.8525 112.0366 119.1044 130.9174 154.2061 164.3064 176.0817 185.0067 188.2011 220.7209 232.0236 262.5669 273.9521 307.9866 315.9054 341.7196 362.8998 373.7036 389.3796 414.6565 426.6373 435.1702 460.3842 484.1298 504.7137 512.8746 523.8273 592.9752 606.1374 657.2080 676.2938 698.8376 709.7155 719.0786 756.0404 762.6907 816.5309 826.4922 840.0790 858.8195 882.6612 900.6703 927.4675 947.5903 949.0027 957.6824 966.2266 975.8798 987.9377 989.8587 994.2154 1003.0405 1009.8096 1039.4135 1047.7760 1071.8279 1081.1141 1090.2120 1091.9875 1122.1034 1153.3646 1177.2953 1179.0801 1208.1616 1221.2898 1231.9228 1235.6391 1242.0020 1284.3517 1301.1514 1322.2915 1348.5062 1359.8750 1371.2541 1387.5307 1389.7802 1399.6530 1401.9224 1402.1513 1410.1814 1437.9062 1454.4075 1458.9353 1463.2253 1465.8119 1470.1662 1471.9425 1476.1831 1479.2773 1483.1647 1488.4780 1588.7444 1612.4953 1617.5545 1684.4881 2957.5886 2965.7637 2975.2408 2979.6756 3029.0727 3033.7920 3036.7147 3058.0771 3067.7084 3077.5958 3082.3517 3090.7201 3096.5931 3101.4958 3111.7608 3130.4153 3143.4948 3148.6375 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