Gaussian 09 GINC-KIMIK2123 CBGUSER 000026324 EM64L-G09RevD.01 28-Apr-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 218.1439999999999 0 1 AuxInfo=1/0/N:9,10,17,5,6,16,12,15,11,8,14,13,7,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36OO1ONCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s7;s5;s6;s8;s8;s1s11;s3s13;s12s14;s1;s16;s5;s5;s6;s6;s11;s9;s9;s9;s10;s10;s10;s12;s15;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3184.inp" -scrdir="/scratch/" chk=000026324.chk nprocshared=8 mem=31GB #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 000026324 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 16 16 16 17 17 17 13 16 7 14 36 5 6 7 9 18 19 10 20 21 8 11 12 23 24 25 26 27 28 13 22 15 29 14 15 30 17 31 32 33 34 35 1.3621 1.4263 1.2381 1.3622 0.9726 1.4561 1.4613 1.407 1.5167 1.0955 1.0949 1.5166 1.0928 1.0958 1.4542 1.3949 1.395 1.0948 1.0952 1.0944 1.0952 1.091 1.0947 1.3949 1.0874 1.3947 1.087 1.3949 1.395 1.0868 1.5138 1.0973 1.0955 1.0936 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 5 5 6 4 4 4 9 9 18 4 4 4 10 10 20 2 2 4 7 7 11 5 5 5 23 23 24 6 6 6 26 26 27 8 8 13 8 8 15 1 1 11 3 3 13 12 12 14 1 1 1 17 17 31 16 16 16 33 33 34 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 16 36 6 7 7 9 18 19 18 19 19 10 20 21 20 21 21 4 8 8 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 13 22 22 15 29 29 11 14 14 13 15 15 14 30 30 17 31 32 31 32 32 33 34 35 34 35 35 117.0281 109.0093 115.6635 122.1691 122.1674 110.1357 108.7206 109.9939 108.992 111.1934 107.7339 110.1458 110.9548 109.2194 109.6151 110.2968 106.5487 124.0741 116.9742 118.9478 120.019 119.9873 119.9936 111.3888 111.1934 110.2809 107.6704 108.0706 108.1046 111.058 112.8441 109.9967 107.2544 107.6806 107.8044 120.0038 119.8745 120.1093 120.0088 120.6027 119.3885 119.4598 120.5457 119.9945 120.5569 119.437 120.0062 119.9931 119.2407 120.7662 109.0154 111.0039 108.9511 109.2018 109.8661 108.7912 110.951 110.6324 110.5799 108.8285 108.834 106.9018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 36 36 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 4 4 7 7 12 12 7 7 11 11 8 8 22 22 8 8 29 29 1 1 11 11 3 3 13 13 1 1 1 31 31 31 32 32 32 1 1 1 1 1 3 3 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 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 16 16 16 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 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 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 11 14 17 31 32 13 15 9 18 19 9 18 19 10 20 21 10 20 21 2 8 2 8 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 12 11 12 13 22 13 22 15 29 15 29 1 14 1 14 14 30 14 30 3 15 3 15 12 30 12 30 33 34 35 33 34 35 33 34 35 -60.0121 119.9898 -150.5989 -30.2704 89.5087 -179.9506 0.0238 90.005 -150.6389 -32.8936 -90.0028 29.3533 147.0985 89.9996 -148.4405 -31.2783 -89.9925 31.5674 148.7296 0.0043 179.2628 179.9959 -0.7456 -61.1604 58.9394 178.8473 179.6488 -60.2514 59.6565 61.0319 -178.8683 -58.9604 -61.4429 59.0274 179.4504 176.2034 -63.3263 57.0967 59.1897 179.66 -59.917 -90.6948 89.3106 89.9943 -90.0003 -179.9955 1.2818 -0.0009 -178.7236 179.997 0.0241 0.0025 -179.9704 179.9998 -0.0021 -1.2805 178.7176 -0.001 -179.9757 179.9722 -0.0025 -0.0242 -179.9984 179.9777 0.0035 -179.9764 -0.0021 -0.0019 179.9724 -179.3517 -58.4589 59.7839 59.2168 -179.8905 -61.6477 -60.0265 60.8662 179.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8923 LenP2D= 28947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.54D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00420 0.00490 0.00531 0.00578 0.00621 0.00813 0.01247 0.01864 0.01938 0.02077 0.02124 0.02147 0.02158 0.02165 0.02175 0.02194 0.02231 0.02469 0.02919 0.04250 0.04482 0.04987 0.05418 0.05472 0.05556 0.05590 0.05622 0.05687 0.05733 0.05773 0.05779 0.05804 0.09531 0.09768 0.10988 0.12934 0.13184 0.14141 0.14858 0.15551 0.15798 0.15926 0.15942 0.16000 0.16006 0.16014 0.16026 0.16043 0.16089 0.16205 0.16390 0.20642 0.21708 0.22321 0.22696 0.22844 0.23087 0.23795 0.24120 0.24557 0.24736 0.25138 0.26267 0.30274 0.30806 0.31115 0.31496 0.33842 0.33871 0.33960 0.34112 0.34203 0.34208 0.34235 0.34236 0.34259 0.34278 0.34295 0.34323 0.34419 0.34551 0.34727 0.34963 0.35171 0.35233 0.35350 0.36835 0.36983 0.37863 0.41005 0.42704 0.43041 0.45950 0.46455 0.47702 0.48490 0.51529 0.52721 0.54342 0.55736 0.87481 RFO step: Lambda=-2.48741916D-07. 1 2 3 0.00190905 0.00000155 0.00000000 0.00000093 0.00000031 0.00000031 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 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 2.64316 2.78936 2.41411 2.64750 1.87103 2.80909 2.80121 2.64415 2.91918 2.08368 2.08927 2.91837 2.08169 2.09739 2.84813 2.68588 2.67014 2.08974 2.08343 2.08924 2.08741 2.08736 2.08945 2.66861 2.06525 2.66526 2.06658 2.69938 2.66720 2.07495 2.88363 2.09912 2.09761 2.08876 2.08442 2.08469 2.05066 1.92245 2.03126 2.03395 2.18010 1.97314 1.87636 1.88381 1.90554 1.93129 1.89130 1.99136 1.89522 1.88783 1.92195 1.90093 1.86193 2.10460 2.09315 2.08534 2.14540 2.05375 2.08011 1.95174 1.91589 1.92232 1.90031 1.88116 1.89109 1.94936 1.94465 1.91887 1.87920 1.87915 1.89027 2.11301 2.08042 2.08892 2.09757 2.07658 2.10888 2.18172 2.02193 2.07953 2.04320 2.15099 2.08892 2.10666 2.09288 2.08361 1.86112 1.91075 1.91060 1.94274 1.94287 1.89538 1.92198 1.92943 1.93068 1.89578 1.89601 1.88904 0.01870 -3.11802 3.13149 -1.04804 1.02777 3.11708 -0.01125 1.42937 -2.74944 -0.71266 -1.43480 0.66958 2.70636 1.31098 -2.82148 -0.80723 -2.13405 0.01668 2.03093 0.04479 -3.08167 -2.79296 0.36377 -1.02153 1.08955 -3.11282 -3.10921 -0.99814 1.08269 1.09385 -3.07826 -0.99744 -1.04467 1.05776 -3.12959 3.10235 -1.07840 1.01743 1.06627 -3.11448 -1.01865 -2.37117 0.67448 0.75539 -2.48214 3.06141 -0.03607 0.01714 -3.08034 -3.08339 0.03952 -0.03403 3.08889 -3.12495 0.01162 -0.02768 3.10890 0.02221 -3.12807 -3.10036 0.03255 -0.01546 3.11336 3.13070 -0.02367 3.13498 0.00203 0.00699 -3.12596 3.14094 -1.04728 1.04490 1.05794 -3.13028 -1.03810 -1.05935 1.03561 3.12779 0.00000 0.00004 -0.00006 0.00000 -0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00006 -0.00002 0.00008 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00009 -0.00013 0.00022 0.00010 -0.00010 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00004 0.00002 0.00002 -0.00003 -0.00002 0.00008 -0.00004 -0.00004 0.00003 -0.00005 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00006 0.00001 0.00004 -0.00005 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00006 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00037 -0.00033 0.00004 0.00003 0.00003 0.00000 -0.00001 0.00022 0.00025 0.00026 0.00005 0.00008 0.00009 -0.00027 -0.00021 -0.00024 -0.00009 -0.00003 -0.00005 -0.00040 -0.00058 -0.00058 -0.00076 0.00007 0.00006 0.00004 0.00002 0.00001 0.00000 0.00005 0.00004 0.00002 0.00002 0.00007 0.00006 -0.00001 0.00004 0.00002 -0.00001 0.00004 0.00003 0.00111 0.00114 0.00129 0.00132 0.00005 0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00004 0.00004 0.00007 0.00008 0.00008 -0.00002 0.00016 0.00002 0.00000 -0.00004 0.00024 -0.00010 -0.00016 0.00001 -0.00002 -0.00007 0.00005 -0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00002 -0.00006 -0.00005 -0.00004 -0.00003 -0.00001 -0.00003 -0.00011 0.00000 -0.00003 0.00002 -0.00002 -0.00003 -0.00004 -0.00007 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 0.00003 -0.00012 0.00002 0.00017 -0.00018 0.00007 -0.00015 0.00016 0.00003 0.00007 -0.00012 0.00011 0.00020 -0.00009 0.00004 -0.00014 -0.00022 -0.00038 0.00061 0.00043 -0.00046 0.00007 -0.00032 0.00002 0.00018 0.00002 0.00000 0.00011 0.00000 0.00018 0.00004 -0.00022 -0.00001 0.00000 -0.00006 -0.00004 0.00010 0.00000 -0.00017 0.00017 0.00011 -0.00014 0.00002 0.00006 -0.00010 0.00004 -0.00005 -0.00002 0.00007 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-0.00014 -0.00031 0.00041 0.00024 0.00020 0.00008 -0.00006 -0.00018 -0.00016 -0.00006 0.00002 0.00012 -0.00028 0.00007 -0.00018 0.00018 0.00024 0.00014 -0.00014 -0.00024 0.00165 0.00154 0.00148 0.00157 0.00146 0.00140 0.00138 0.00127 0.00121 2.64313 2.78949 2.41414 2.64749 1.87099 2.80930 2.80108 2.64396 2.91919 2.08367 2.08919 2.91840 2.08168 2.09738 2.84816 2.68583 2.67017 2.08972 2.08336 2.08920 2.08737 2.08732 2.08944 2.66861 2.06515 2.66526 2.06655 2.69936 2.66718 2.07492 2.88360 2.09905 2.09757 2.08873 2.08441 2.08466 2.05064 1.92248 2.03115 2.03398 2.18029 1.97293 1.87647 1.88368 1.90572 1.93130 1.89135 1.99132 1.89530 1.88800 1.92188 1.90091 1.86180 2.10439 2.09279 2.08591 2.14585 2.05331 2.08014 1.95143 1.91589 1.92251 1.90031 1.88117 1.89120 1.94937 1.94485 1.91888 1.87900 1.87913 1.89027 2.11296 2.08042 2.08896 2.09758 2.07645 2.10900 2.18179 2.02182 2.07956 2.04328 2.15090 2.08894 2.10662 2.09285 2.08368 1.86118 1.91078 1.91034 1.94276 1.94289 1.89551 1.92208 1.92928 1.93084 1.89573 1.89601 1.88899 0.01744 -3.11917 3.13251 -1.04696 1.02887 3.11536 -0.01334 1.43116 -2.74748 -0.71064 -1.43348 0.67107 2.70791 1.31103 -2.82148 -0.80725 -2.13352 0.01715 2.03138 0.04416 -3.08237 -2.79403 0.36262 -1.02033 1.09056 -3.11155 -3.10814 -0.99725 1.08383 1.09474 -3.07755 -0.99648 -1.04389 1.05843 -3.12880 3.10311 -1.07776 1.01820 1.06723 -3.11363 -1.01767 -2.37083 0.67537 0.75581 -2.48118 3.06157 -0.03566 0.01677 -3.08045 -3.08353 0.03922 -0.03362 3.08913 -3.12475 0.01170 -0.02774 3.10871 0.02205 -3.12813 -3.10034 0.03267 -0.01574 3.11343 3.13052 -0.02349 3.13522 0.00217 0.00685 -3.12620 -3.14059 -1.04574 1.04638 1.05951 -3.12882 -1.03670 -1.05797 1.03688 3.12900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000029 0.008914 0.001909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.645685e-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 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 16 16 16 17 17 17 13 16 7 14 36 5 6 7 9 18 19 10 20 21 8 11 12 23 24 25 26 27 28 13 22 15 29 14 15 30 17 31 32 33 34 35 1.3987 1.4761 1.2775 1.401 0.9901 1.4865 1.4823 1.3992 1.5448 1.1026 1.1056 1.5443 1.1016 1.1099 1.5072 1.4213 1.413 1.1058 1.1025 1.1056 1.1046 1.1046 1.1057 1.4122 1.0929 1.4104 1.0936 1.4284 1.4114 1.098 1.526 1.1108 1.11 1.1053 1.103 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 14 5 5 6 4 4 4 9 9 18 4 4 4 10 10 20 2 2 4 7 7 11 5 5 5 23 23 24 6 6 6 26 26 27 8 8 13 8 8 15 1 1 11 3 3 13 12 12 14 1 1 1 17 17 31 16 16 16 33 33 34 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 16 36 6 7 7 9 18 19 18 19 19 10 20 21 20 21 21 4 8 8 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 13 22 22 15 29 29 11 14 14 13 15 15 14 30 30 17 31 32 31 32 32 33 34 35 34 35 35 117.4942 110.1484 116.3825 116.5367 124.9105 113.0524 107.5077 107.9343 109.1793 110.655 108.3633 114.0964 108.5881 108.1647 110.1196 108.915 106.6809 120.5846 119.9288 119.481 122.9225 117.6713 119.1816 111.8262 109.7725 110.1407 108.8795 107.7827 108.3513 111.6899 111.4204 109.9432 107.6702 107.6676 108.3045 121.0663 119.1993 119.6864 120.1818 118.9793 120.83 125.0033 115.848 119.1482 117.0667 123.2428 119.6862 120.7029 119.9129 119.3823 106.6345 109.478 109.4693 111.3108 111.3181 108.5972 110.1213 110.5484 110.6197 108.6204 108.6336 108.2343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-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 16 16 13 13 13 36 36 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 4 4 7 7 12 12 7 7 11 11 8 8 22 22 8 8 29 29 1 1 11 11 3 3 13 13 1 1 1 31 31 31 32 32 1 1 1 1 1 3 3 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 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 13 13 16 16 16 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 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 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 11 14 17 31 32 13 15 9 18 19 9 18 19 10 20 21 10 20 21 2 8 2 8 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 12 11 12 13 22 13 22 15 29 15 29 1 14 1 14 14 30 14 30 3 15 3 15 12 30 12 30 33 34 35 33 34 35 33 34 1.0715 -178.6495 179.4212 -60.0484 58.8869 178.5954 -0.6443 81.8966 -157.5315 -40.8321 -82.208 38.3638 155.0632 75.1135 -161.6589 -46.2507 -122.2718 0.9557 116.3639 2.566 -176.5669 -160.0246 20.8425 -58.5293 62.4264 -178.3512 -178.1448 -57.1891 62.0333 62.6729 -176.3714 -57.149 -59.8551 60.6053 -179.3126 177.7518 -61.7878 58.2943 61.0929 -178.4467 -58.3646 -135.8581 38.6449 43.2806 -142.2164 175.4061 -2.0666 0.9823 -176.4904 -176.6652 2.2645 -1.9496 176.9801 -179.0464 0.666 -1.5859 178.1266 1.2723 -179.2252 -177.6373 1.8651 -0.8858 178.3823 179.3759 -1.356 179.6213 0.1163 0.4006 -179.1045 -180.0372 -60.0048 59.8683 60.6156 -179.352 -59.479 -60.6964 59.336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:9,10,17,5,6,16,12,15,11,8,14,13,7,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36OO1ONCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s7;s5;s6;s8;s8;s1s11;s3s13;s12s14;s1;s16;s5;s5;s6;s6;s11;s9;s9;s9;s10;s10;s10;s12;s15;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.463189 0.000000 2.779694 6.265775 0.000000 5.588843 2.337657 6.406449 0.000000 6.919140 2.883402 7.851355 1.456136 0.000000 5.434059 3.661414 6.119839 1.461314 2.469589 0.000000 4.848961 1.238128 5.606158 1.407004 2.506317 2.510854 0.000000 3.655343 2.298086 4.151920 2.464789 3.821695 2.889137 1.454244 0.000000 7.973794 3.520847 8.477610 2.437453 1.516681 3.252829 3.299224 4.547309 0.000000 5.030205 4.394014 6.281217 2.441766 3.253373 1.516631 3.303526 3.502702 4.399756 0.000000 2.381201 3.173740 3.663968 3.316723 4.647371 3.499762 2.467817 1.394866 5.641713 3.519574 0.000000 4.151842 3.163219 3.655078 3.316405 4.638698 3.510727 2.467500 1.394956 4.983999 4.401347 2.415979 0.000000 1.362142 4.425868 2.394444 4.566072 5.958360 4.486361 3.746845 2.416056 6.865953 4.428141 1.394901 2.789741 0.000000 2.394234 4.930664 1.362231 5.076514 6.512468 4.909645 4.243977 2.789733 7.162490 5.168237 2.415945 2.415859 1.394869 0.000000 3.663940 4.418218 2.381045 4.565747 5.951486 4.494859 3.746539 2.416054 6.336458 5.156828 2.789809 1.394739 2.416131 1.394951 0.000000 1.426287 6.024346 3.825154 5.697726 6.947711 5.314506 5.269713 4.277798 8.134082 4.542637 2.969327 4.961902 2.378119 3.460797 4.632563 0.000000 2.394326 7.509610 4.345522 7.191272 8.433192 6.715467 6.776604 5.730616 9.624163 5.857430 4.428986 6.279963 3.604212 4.426022 5.728408 1.513784 0.000000 7.037255 2.551560 8.174698 2.084325 1.095497 3.339178 2.622662 4.048135 2.140531 3.898406 4.769160 5.007244 6.147062 6.816834 6.333451 7.127764 8.617645 0.000000 7.272837 3.847883 8.383545 2.099850 1.094891 2.566290 3.345040 4.525183 2.167898 2.972547 5.155398 5.404316 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 N 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|35 H 1S|2S|36 H 1S|2S 1.13217 0.85954 0.93241 0.89370 1.19485 1.01416 1.27901 0.35718 0.15676 0.43818 1.13247 0.85922 0.97105 0.85207 1.26149 1.08441 1.05121 0.40661 0.37142 0.25130 1.13224 0.85948 0.94835 0.88021 1.11896 1.13688 1.22725 0.34725 0.31991 0.42142 1.15920 0.83109 0.82345 0.66751 0.98479 1.10129 0.99621 0.11295 0.30598 0.11937 1.17425 0.81429 0.73623 0.60647 0.77920 0.91711 0.96781 0.04134 0.12983 0.19712 1.17426 0.81425 0.73570 0.61810 0.93828 0.90310 0.81950 0.16987 0.10993 0.09714 1.17442 0.81386 0.78856 0.25697 0.90214 0.79322 0.83977 0.13034 0.15680 0.08764 1.17422 0.81383 0.75624 0.37046 0.92232 0.89794 0.84231 -0.13783 -0.13504 0.10730 1.17421 0.81435 0.72852 0.66373 0.90291 0.90817 0.91743 0.16986 0.18947 0.20031 1.17421 0.81432 0.72824 0.66851 0.91811 0.88302 0.92954 0.19873 0.13199 0.22558 1.17429 0.81393 0.74889 0.54322 0.91711 0.90168 0.83577 0.09628 0.25695 0.24464 1.17433 0.81400 0.74923 0.54367 0.93184 0.88502 0.82201 0.15340 0.14089 0.19863 1.17429 0.81394 0.76748 0.26492 0.86035 0.87409 0.86033 0.03551 -0.01593 0.10210 1.17433 0.81390 0.77377 0.29413 0.80389 0.92532 0.85444 0.02049 0.04147 0.13650 1.17428 0.81408 0.74540 0.52424 0.92140 0.88810 0.84970 0.06091 0.17629 0.24341 1.17436 0.81422 0.74990 0.57857 0.94051 0.72631 0.94561 0.09933 0.04391 0.16575 1.17420 0.81431 0.72800 0.67494 0.87294 0.92313 0.93859 0.12458 0.19420 0.23981 0.51386 0.23005 0.52050 0.26705 0.51850 0.23097 0.51983 0.25737 0.51658 0.21511 0.51567 0.27780 0.51237 0.23459 0.51391 0.26728 0.51469 0.26803 0.51728 0.23342 0.51419 0.26949 0.51891 0.23074 0.51818 0.25729 0.52022 0.28130 0.52343 0.27331 0.51250 0.28312 0.51209 0.25574 0.51157 0.25272 0.49391 0.15096 0.8738 1.9387 5.2275 5.6435 -102.4528 -89.0816 -106.4689 5.5327 2.3030 -9.2617 -3.1183 10.2528 -7.1345 5.5327 2.3030 -9.2617 41.0569 -49.6846 4.3852 -36.4124 11.1981 26.3888 -21.2067 -5.4281 17.0419 8.5741 -4678.6764 -1322.5441 -551.3918 74.3983 -52.5081 91.8502 -63.2912 5.4097 -20.8341 -904.8008 -886.1932 -304.6737 -59.2257 -42.2126 52.8881 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 0 218.1439999999999 AuxInfo=1/0/N:9,10,17,5,6,16,12,15,11,8,14,13,7,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36OO1ONCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s7;s5;s6;s8;s8;s1s11;s3s13;s12s14;s1;s16;s5;s5;s6;s6;s11;s9;s9;s9;s10;s10;s10;s12;s15;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.038178 0.000000 2.675847 6.433053 0.000000 5.478628 2.325685 6.596677 0.000000 6.890163 2.723634 8.033853 1.486509 0.000000 5.174047 3.687257 6.504259 1.482337 2.522962 0.000000 5.063949 1.277493 5.746155 1.399224 2.454804 2.555225 0.000000 3.778148 2.413459 4.241508 2.510988 3.852525 3.025536 1.507166 0.000000 7.956050 3.238338 8.765232 2.528706 1.544765 3.288574 3.237979 4.616256 0.000000 5.208510 4.788819 7.078417 2.539989 3.238505 1.544333 3.677033 4.033833 4.292716 0.000000 2.493319 3.613017 3.706464 3.098660 4.519876 3.165616 2.572971 1.421304 5.533953 3.677129 0.000000 4.234846 2.910595 3.754047 3.686802 4.903912 4.194611 2.499200 1.412975 5.363765 5.348308 2.444378 0.000000 1.398702 4.789633 2.413401 4.482254 5.922168 4.380704 3.864008 2.466941 6.870523 4.789251 1.412170 2.839142 0.000000 2.395623 5.057958 1.400997 5.228325 6.650782 5.247595 4.345847 2.841555 7.382859 5.936832 2.449437 2.452373 1.428449 0.000000 3.696800 4.277107 2.474443 4.898164 6.213160 5.161650 3.805367 2.447348 6.723104 6.159296 2.815440 1.410395 2.455516 1.411420 0.000000 1.476066 6.345523 4.151536 5.395279 6.684870 4.973790 5.297749 4.315248 7.910637 4.576245 2.894311 5.142423 2.457925 3.746776 4.912239 0.000000 2.407671 7.857241 4.795605 6.886610 8.144356 6.369891 6.823296 5.806704 9.388398 5.804851 4.390968 6.527631 3.721771 4.793255 6.101754 1.525953 0.000000 7.114871 2.409793 8.211065 2.100403 1.102634 3.403695 2.564860 4.019903 2.172847 3.999223 4.736433 5.013582 6.129784 6.824401 6.342588 6.924987 8.384513 0.000000 7.171500 3.752884 8.613219 2.108125 1.105596 2.633352 3.327789 4.581865 2.193975 2.828008 4.978681 5.763951 6.372738 7.267312 6.997817 6.746137 8.123053 1.790603 0.000000 4.406187 3.870727 5.550579 2.109937 3.423938 1.101583 2.636339 2.539296 4.069561 2.183762 2.557959 3.562426 3.575658 4.349369 4.335888 4.429293 5.818029 4.201812 3.695341 0.000000 6.133141 4.190652 7.285492 2.110682 2.671676 1.109890 3.227332 3.840237 2.929984 2.174417 4.163891 4.822670 5.314412 6.047941 5.830609 5.975684 7.324989 3.724344 2.721323 1.774045 0.000000 2.762881 3.893820 4.582756 2.880907 4.197784 2.822733 2.791293 2.174872 5.409584 2.906302 1.092882 3.430593 2.171934 3.441462 3.907713 2.563209 4.079460 4.436053 4.435445 2.492498 3.915640 0.000000 8.002823 3.953467 8.806752 2.810696 2.208942 3.059480 3.680639 4.858785 1.105841 4.107837 5.690376 5.581184 6.961260 7.468108 6.858388 7.960112 9.399545 3.106339 2.579196 3.788278 2.357732 5.575189 0.000000 7.960124 2.721235 8.445769 2.807590 2.180388 3.759312 3.023453 4.357295 1.102503 4.977004 5.489675 4.846163 6.755696 7.068731 6.231502 8.105977 9.618095 2.487628 3.100737 4.315124 3.501264 5.570183 1.796498 0.000000 8.949916 4.024411 9.827217 3.474804 2.187401 4.229792 4.199701 5.637251 1.105579 5.021165 6.530213 6.388759 7.893596 8.437429 7.767576 8.821543 10.282116 2.526186 2.518706 5.097724 3.823856 6.328115 1.786608 1.790347 0.000000 6.187022 5.060842 8.095838 2.834043 2.997188 2.205913 4.129276 4.787414 4.067089 1.104608 4.567661 6.126250 5.762618 6.914575 7.057103 5.456685 6.638585 3.724520 2.246196 3.111429 2.541862 3.742740 3.956255 4.922563 4.581221 0.000000 4.468217 4.802860 6.573388 2.835490 3.687597 2.202511 3.687853 3.822863 4.959965 1.104586 3.165191 5.194514 4.204830 5.487023 5.882800 3.680123 4.906864 4.204408 3.362557 2.556364 3.105314 2.194977 4.953657 5.540250 5.696290 1.783530 0.000000 5.380956 5.737526 7.286810 3.479676 4.198093 2.184575 4.568296 4.724851 5.054148 1.105689 4.234500 5.944521 5.133410 6.268764 6.606661 4.703707 5.759872 5.043538 3.743918 2.512366 2.498412 3.526952 4.660213 5.756047 5.778805 1.784392 1.791596 0.000000 5.327454 2.657461 4.651834 3.917932 4.900442 4.619721 2.670023 2.165576 5.094420 5.925749 3.431257 1.093586 3.932083 3.446167 2.183134 6.209511 7.612266 4.946255 5.881085 4.130526 5.075865 4.326705 5.372106 4.385433 6.064917 6.594013 5.901750 6.573067 0.000000 4.566479 4.964873 2.726642 5.824386 7.072291 6.119473 4.675363 3.441278 7.431261 7.195616 3.913447 2.177018 3.448552 2.172205 1.098015 5.878277 6.964411 7.175539 7.920076 5.282020 6.695226 5.005643 7.556396 6.823525 8.460425 8.087662 6.964511 7.615686 2.518632 0.000000 2.122759 6.193616 4.656202 4.879576 6.153596 4.209395 5.030507 4.197396 7.325045 3.694972 2.837842 5.163574 2.747660 4.086783 5.113018 1.110806 2.189627 6.547349 6.119898 3.692317 5.140781 2.325437 7.259694 7.620569 8.232620 4.623237 2.908176 3.675056 6.191833 6.122726 0.000000 2.122047 5.916247 4.641393 5.114081 6.283805 4.949683 4.983221 4.180908 7.622725 4.498551 2.835305 5.127290 2.738902 4.067520 5.080273 1.110009 2.189112 6.371714 6.336391 4.595286 6.023721 2.316151 7.815033 7.825814 8.464577 5.234507 3.476012 4.850367 6.139149 6.084149 1.803456 0.000000 3.381732 8.330169 5.876251 7.174648 8.315885 6.609376 7.284197 6.440182 9.626057 5.797787 5.024075 7.312508 4.591564 5.775001 7.027562 2.170424 1.105325 8.558383 8.151931 6.206835 7.546641 4.494295 9.636956 9.966565 10.450034 6.508411 4.870508 5.704605 8.377353 7.941862 2.535684 2.535895 0.000000 2.657399 8.189950 4.698410 7.496246 8.752483 7.146734 7.264685 6.180291 10.022870 6.672469 4.809451 6.769879 3.985661 4.880259 6.218737 2.174115 1.103026 8.879838 8.804674 6.581239 8.147676 4.621627 10.119005 10.173979 10.915626 7.484095 5.721315 6.733240 7.846421 6.999675 3.105294 2.532495 1.793596 0.000000 2.657399 8.391942 4.711478 7.341297 8.662141 6.661647 7.298167 6.192165 9.802125 6.166096 4.811729 6.797478 3.991609 4.895591 6.245002 2.175128 1.103173 9.007395 8.653612 5.992609 7.525902 4.627545 9.702055 10.019887 10.740216 7.076036 5.400212 5.952190 7.887737 7.032379 2.534860 3.105405 1.793863 1.787500 0.000000 3.660718 6.736522 0.990105 7.135035 8.540017 7.119903 6.178123 4.702211 9.149088 7.834116 4.420368 3.929278 3.250806 1.974514 2.528277 5.136497 5.768107 8.694335 9.203763 6.153226 7.831418 5.380177 9.194785 8.724145 10.212962 8.843444 7.395580 8.060756 4.658188 2.355194 5.616356 5.589465 6.854859 5.621838 5.646844 0.000000 0.6723267 0.2726744 0.2075704 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8890 LenP2D= 28604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.72D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.764567737806 -785.733923134219 0.030644603586 -785.976311897697 -0.242388763477 -785.789269317035 0.187042580662 -786.125485867732 -0.336216550697 -786.155475788250 -0.029989920518 -786.158232979962 -0.002757191713 -786.158631842583 -0.000398862620 -786.158707800014 -0.000075957431 -786.158718524762 -0.000010724748 -786.158799948759 -0.000081423997 -786.158800017361 -0.000000068602 -786.158800397048 -0.000000379687 -786.158800584813 -0.000000187764 -786.158800645998 -0.000000061185 -786.158800649742 -0.000000003744 -786.158800649762 -0.000000000020 -786.158800649788 -0.000000000026 -786.158800649791 -0.000000000003 -786.158800650 19 7.835645070039e+02 -4.326161351231e+03 1.510776706105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953602. IVT= 151326 IEndB= 151326 NGot= 4160749568 MDV= 3924360527 LenX= 3924360527 LenY= 3924316822 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.43775624e-01 7.62754101e-01 2.05665458e+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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032252121 -0.014293998 -0.009565832 0.031046744 -0.011949998 -0.044122949 -0.031936108 0.009519071 -0.000546291 -0.015970216 -0.010971656 -0.004749497 0.001110251 -0.006548171 -0.012544627 -0.006712144 -0.000815437 -0.001114728 0.017389475 0.020747290 0.025277084 -0.010630312 0.005722507 0.017124514 0.009900131 -0.004018812 0.003123902 -0.001342960 0.013255695 0.007371805 0.004181836 -0.000792462 -0.000904188 0.003561793 -0.010035334 0.005712798 0.012449072 0.004908351 -0.006435718 0.008046473 -0.009639759 0.003081918 0.011330190 -0.004471619 -0.000944381 -0.002037996 0.023180228 0.004205701 -0.006499894 -0.003224629 -0.001954764 -0.000597361 0.000582049 -0.006513401 -0.000453991 0.006483482 0.002781285 -0.003993418 -0.005938202 0.001298731 0.005784065 0.000432567 0.003742259 -0.001074395 0.004198160 -0.002985622 0.000190259 -0.000060146 0.007541612 -0.001677908 -0.003823097 -0.003545751 0.007904873 0.000795013 -0.000737801 0.004631450 0.004862940 -0.002222990 -0.005418034 -0.003777291 -0.004132460 -0.003238831 0.004713346 0.006390709 0.005172832 -0.002266403 0.000805234 -0.002894295 -0.006175053 0.004209009 0.006299388 -0.000724487 0.006132002 0.005930519 0.007523775 -0.004619015 0.000344264 0.007290686 0.001631914 -0.002498200 0.000755489 -0.005698422 -0.002015690 -0.002888668 0.004805249 -0.004029740 -0.012555425 0.008102711 0.044122949 0.010020822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.188002163946 -786.188021840619 -0.000019676673 -786.188021502755 0.000000337864 -786.188021922169 -0.000000419414 -786.188021941593 -0.000000019424 -786.188021947417 -0.000000005824 -786.188021947797 -0.000000000379 -786.188021947814 -0.000000000017 -786.188021947834 -0.000000000020 -786.188021948 9 7.823306890722e+02 -4.275607575843e+03 1.486342103443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953602. IVT= 151326 IEndB= 151326 NGot= 4160749568 MDV= 3924360527 LenX= 3924360527 LenY= 3924316822 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795985 -18.790364 -18.718718 -14.024358 -9.988480 -9.972482 -9.967642 -9.958792 -9.938866 -9.925714 -9.915038 -9.912671 -9.912047 -9.905333 -9.899690 -9.893706 -9.881969 -0.980664 -0.962489 -0.932244 -0.844057 -0.780372 -0.711328 -0.699510 -0.690613 -0.669441 -0.662429 -0.597152 -0.582903 -0.580974 -0.557955 -0.535942 -0.501433 -0.492329 -0.473355 -0.446760 -0.439656 -0.431871 -0.423856 -0.402271 -0.396002 -0.390332 -0.379960 -0.372294 -0.369836 -0.356778 -0.350423 -0.348760 -0.338863 -0.335757 -0.332882 -0.329290 -0.323126 -0.313791 -0.309495 -0.303357 -0.297627 -0.289419 -0.281184 -0.273782 -0.217348 -0.202376 -0.191654 -0.179466 -0.054003 -0.032551 0.010467 0.024567 0.051327 0.065646 0.080172 0.086451 0.095023 0.100322 0.101599 0.106710 0.113803 0.119178 0.128930 0.133620 0.147389 0.148817 0.152635 0.155677 0.162393 0.168480 0.170286 0.175063 0.175743 0.181188 0.187596 0.197853 0.205003 0.206022 0.217159 0.223142 0.226865 0.242676 0.250840 0.260784 0.264775 0.266677 0.269268 0.273798 0.281552 0.288263 0.295538 0.301420 0.305501 0.310193 0.318785 0.325969 0.341775 0.343637 0.353382 0.363873 0.367196 0.371444 0.377884 0.385214 0.394099 0.401533 0.409238 0.420294 0.421001 0.429505 0.441643 0.450189 0.455165 0.462221 0.484275 0.498790 0.511632 0.516551 0.527579 0.546297 0.568973 0.578098 0.609124 0.620997 0.647891 0.658627 0.683609 0.698349 0.700276 0.718782 0.727039 0.767746 0.794085 0.814456 0.845392 0.853188 0.862325 0.879762 0.887217 0.891083 0.901839 0.922875 0.927285 0.940686 0.965018 0.970662 0.977057 0.998823 1.029786 1.038908 1.061278 1.068959 1.073716 1.077331 1.086031 1.093138 1.111390 1.124636 1.132273 1.143572 1.166940 1.173497 1.182322 1.195745 1.226866 1.257894 1.280285 1.294709 1.376196 1.418883 1.462633 1.507512 1.713179 1.737191 1.799502 22.279438 22.500595 22.502684 22.520493 22.541005 22.572656 22.620034 22.621238 22.628647 22.647057 22.668910 22.711701 22.792555 31.516599 41.517260 41.565327 41.585240 29.116787 29.115925 29.117620 22.046781 15.956582 15.955993 15.955507 15.959489 15.958947 15.958908 15.953517 15.954504 15.953160 15.954448 15.957147 15.956301 15.957234 2.508722 2.604791 2.390996 2.066741 1.587917 1.581985 1.447512 1.654213 1.625493 1.657203 1.557413 1.489596 1.505531 1.629882 1.560484 1.390043 1.747989 1.342213 1.524224 1.266690 1.045671 1.299758 1.321575 1.208018 1.219962 1.237314 1.386450 1.299504 1.444595 1.322994 1.164109 1.446282 1.245299 1.621311 1.330227 1.471817 1.541032 1.316565 1.898284 1.254429 1.655718 2.213012 1.506802 1.522301 2.081136 2.053087 2.089606 1.819892 1.578521 2.031074 1.656287 1.609494 1.367039 1.268832 1.229705 1.228893 1.481872 1.201104 1.627071 1.394930 1.669104 1.270400 1.199283 1.287336 1.235606 1.090902 1.388758 1.409586 1.211315 1.114371 1.320703 1.560417 1.146443 1.251980 1.490888 1.247674 1.558398 1.753353 1.376204 1.394152 1.462929 1.266959 1.422909 1.140202 1.453877 1.869017 1.452087 1.492608 1.571941 1.378705 1.335173 1.872064 1.765463 1.541385 1.434765 1.793543 1.559482 1.816645 1.584203 1.888800 2.154629 1.803351 2.101241 2.380043 1.918642 2.280197 1.842417 2.481055 2.416011 1.876601 2.298056 2.076212 2.540311 2.015097 2.096191 2.329047 1.891609 1.785413 2.252451 2.244984 2.364563 3.334485 2.139084 2.022930 2.438388 2.305652 2.503888 2.414188 2.562965 2.433229 2.315828 2.534045 2.389450 2.790283 2.666167 2.782008 2.840536 2.965777 2.812319 2.889872 3.001771 2.676203 3.030718 2.849218 2.852947 2.941195 2.884424 2.798166 2.783777 2.563042 2.699722 2.650666 2.685378 2.619494 2.608435 2.752273 2.647528 2.733254 2.712081 2.684994 2.664414 3.025210 2.696261 2.824198 2.997505 2.642377 3.075096 2.907518 2.795984 3.083298 3.673665 5.151517 5.131504 5.399407 57.408492 57.403974 57.408068 57.410948 57.408871 57.406505 57.386618 57.391857 57.383820 57.383867 57.391676 57.399041 57.385110 80.072817 105.845494 105.841832 105.843699 7.823306890722D+02 PT6236S 2017-04-28T22:37:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.257957 -0.241221 -0.391947 -0.101844 -0.363654 -0.380124 0.056274 0.388260 -0.668966 -0.672243 -0.532755 -0.413013 0.262908 0.161768 -0.397803 -0.238467 -0.684692 0.256087 0.212448 0.250527 0.222804 0.268308 0.206527 0.253034 0.218812 0.217277 0.249295 0.216327 0.250354 0.224529 0.198481 0.203267 0.204380 0.232175 0.235712 0.355130 0.00000 -9.97248 -9.96764 -9.95879 -9.93887 -9.92571 -9.91504 -9.91267 -9.91205 -9.90533 -9.89969 -9.89371 -9.88197 -0.98066 -0.96249 -0.93224 -0.84406 -0.78037 -0.71133 -0.69951 -0.69061 -0.66944 -0.66243 -0.59715 -0.58290 -0.58097 -0.55795 -0.53594 -0.50143 -0.49233 -0.47335 -0.44676 -0.43966 -0.43187 -0.42386 -0.40227 -0.39600 -0.39033 -0.37996 -0.37229 -0.36984 -0.35678 -0.35042 -0.34876 -0.33886 -0.33576 -0.33288 -0.32929 -0.32313 -0.31379 -0.30949 -0.30336 -0.29763 -0.28942 -0.28118 -0.27378 -0.21735 -0.20238 -0.19165 -0.17947 -0.05400 -0.03255 0.01047 0.02457 0.05133 0.06565 0.08017 0.08645 0.09502 0.10032 0.10160 0.10671 0.11380 0.11918 0.12893 0.13362 0.14739 0.14882 0.15264 0.15568 0.16239 0.16848 0.17029 0.17506 0.17574 0.18119 0.18760 0.19785 0.20500 0.20602 0.21716 0.22314 0.22686 0.24268 0.25084 0.26078 0.26478 0.26668 0.26927 0.27380 0.28155 0.28826 0.29554 0.30142 0.30550 0.31019 0.31878 0.32597 0.34177 0.34364 0.35338 0.36387 0.36720 0.37144 0.37788 0.38521 0.39410 0.40153 0.40924 0.42029 0.42100 0.42950 0.44164 0.45019 0.45517 0.46222 0.48427 0.49879 0.51163 0.51655 0.52758 0.54630 0.56897 0.57810 0.60912 0.62100 0.64789 0.65863 0.68361 0.69835 0.70028 0.71878 0.72704 0.76775 0.79408 0.81446 0.84539 0.85319 0.86232 0.87976 0.88722 0.89108 0.90184 0.92287 0.92728 0.94069 0.96502 0.97066 0.97706 0.99882 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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 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 N 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|35 H 1S|2S|36 H 1S|2S 1.13235 0.85931 0.94753 0.90861 1.13911 0.98824 1.29759 0.34441 0.16440 0.45600 1.13252 0.85920 0.96936 0.87417 1.21629 1.11750 1.04190 0.37652 0.36189 0.33555 1.13232 0.85941 0.95197 0.89783 1.07507 1.07467 1.29971 0.33624 0.26301 0.51216 1.15924 0.83105 0.82183 0.70760 0.99178 1.03700 1.03325 0.16555 0.19155 0.20448 1.17432 0.81427 0.73537 0.61953 0.76695 0.92563 0.93832 0.04209 0.14406 0.17092 1.17431 0.81428 0.73247 0.64323 0.94541 0.87109 0.81768 0.18354 0.08135 0.10726 1.17452 0.81394 0.78544 0.28490 0.89137 0.81052 0.78879 0.08924 0.09937 0.13913 1.17432 0.81389 0.74864 0.46137 0.88887 0.91737 0.80751 -0.11602 -0.20803 0.21316 1.17425 0.81439 0.72582 0.67930 0.88561 0.92298 0.89937 0.16444 0.22400 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.237552 -0.284899 -0.402393 -0.143334 -0.331458 -0.370630 0.122776 0.298932 -0.676260 -0.659062 -0.449482 -0.397923 0.228921 0.137571 -0.356037 -0.245665 -0.683535 0.253388 0.195119 0.254631 0.222323 0.259271 0.201731 0.263226 0.215702 0.219263 0.213727 0.219982 0.265935 0.221410 0.203615 0.209868 0.204344 0.236155 0.234000 0.356344 0.00000 -1.58208656e-01 1.05476875e+00 9.87721829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4021 2.6810 2.5105 3.6949 -104.6222 -85.3382 -106.0475 10.0179 6.3624 -5.7069 -5.9529 13.3311 -7.3782 10.0179 6.3624 -5.7069 23.9572 -44.2350 -39.2017 -60.0843 17.9437 -5.9859 -8.5972 10.6465 4.4257 2.0221 -4690.2720 -1687.8716 -358.9529 38.8816 40.0588 83.9010 -99.7110 34.1937 -43.4056 -931.2053 -853.0278 -390.1419 -71.0914 -11.7093 -1.5861 0 -786.1880219 7.183E-9 2.695E-5 -4.4258147,9.911322,-5.4855073,7.4480376,4.7302838,-4.2429221 C01 [X(C13H19N1O3)] -0.1582087 1.0547688 0.9877218 @ 0.000003480 -0.000055876 -0.000034325 -0.000047184 0.000033264 0.000021294 0.000015508 -0.000036291 0.000032549 -0.000052098 -0.000042679 -0.000028803 0.000078277 0.000048592 -0.000015943 0.000055535 -0.000023289 0.000019674 0.000030186 0.000017006 0.000091634 -0.000050820 -0.000022818 -0.000090568 0.000017917 -0.000029998 -0.000014276 -0.000007794 -0.000010069 0.000001816 -0.000034074 0.000037037 0.000006205 0.000033145 -0.000013149 0.000018389 0.000031539 -0.000008154 0.000000872 -0.000000035 0.000036165 -0.000025682 -0.000040397 -0.000014521 0.000010328 0.000014405 0.000055003 0.000014572 0.000023032 0.000026309 0.000019790 -0.000006016 0.000009625 0.000001460 -0.000006901 -0.000026345 0.000006472 0.000022850 0.000017012 0.000000390 -0.000024969 -0.000000213 0.000010621 -0.000007689 -0.000058053 -0.000002023 -0.000010767 0.000004315 -0.000011776 0.000003055 0.000019777 0.000003148 -0.000011106 -0.000002336 0.000016314 -0.000025018 -0.000008434 -0.000010573 0.000023036 0.000027552 0.000003646 0.000004160 0.000004896 -0.000008549 0.000008124 0.000023026 -0.000000389 0.000009371 0.000010280 -0.000003980 -0.000021586 -0.000001085 -0.000009319 -0.000012683 -0.000024718 0.000010063 -0.000013808 -0.000010796 -0.000003156 0.000004407 -0.000003728 0.000006278 -0.000000131 0.000005157 -0.000013566 -0.000004952 0.000017538 -0.000022590 218.1439999999999 AuxInfo=1/0/N:9,10,17,5,6,16,12,15,11,8,14,13,7,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36OO1ONCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s7;s5;s6;s8;s8;s1s11;s3s13;s12s14;s1;s16;s5;s5;s6;s6;s11;s9;s9;s9;s10;s10;s10;s12;s15;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000026324 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:9,10,17,5,6,16,12,15,11,8,14,13,7,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36OO1ONCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s7;s5;s6;s8;s8;s1s11;s3s13;s12s14;s1;s16;s5;s5;s6;s6;s11;s9;s9;s9;s10;s10;s10;s12;s15;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5729.inp" -scrdir="/scratch/" chk=000026324-Freq.chk nprocshared=8 mem=31GB #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 000026324 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000045 0.027183 0.009330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.107669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.7467341166 208 484 208 64 64 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 36 36 36 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 0 218.1439999999999 AuxInfo=1/0/N:9,10,17,5,6,16,12,15,11,8,14,13,7,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36OO1ONCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s7;s5;s6;s8;s8;s1s11;s3s13;s12s14;s1;s16;s5;s5;s6;s6;s11;s9;s9;s9;s10;s10;s10;s12;s15;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.038178 0.000000 2.675847 6.433053 0.000000 5.478628 2.325685 6.596677 0.000000 6.890164 2.723634 8.033854 1.486509 0.000000 5.174047 3.687258 6.504260 1.482338 2.522963 0.000000 5.063949 1.277493 5.746155 1.399224 2.454804 2.555226 0.000000 3.778149 2.413459 4.241509 2.510988 3.852525 3.025536 1.507166 0.000000 7.956050 3.238338 8.765232 2.528707 1.544765 3.288575 3.237979 4.616256 0.000000 5.208510 4.788819 7.078417 2.539989 3.238506 1.544333 3.677033 4.033833 4.292717 0.000000 2.493319 3.613017 3.706464 3.098660 4.519876 3.165616 2.572971 1.421304 5.533953 3.677129 0.000000 4.234847 2.910595 3.754048 3.686801 4.903911 4.194611 2.499200 1.412975 5.363765 5.348308 2.444378 0.000000 1.398702 4.789633 2.413402 4.482254 5.922169 4.380704 3.864008 2.466941 6.870524 4.789251 1.412170 2.839143 0.000000 2.395623 5.057958 1.400997 5.228324 6.650782 5.247595 4.345847 2.841555 7.382859 5.936832 2.449436 2.452373 1.428449 0.000000 3.696800 4.277107 2.474444 4.898163 6.213160 5.161650 3.805368 2.447348 6.723104 6.159295 2.815439 1.410396 2.455517 1.411420 0.000000 1.476066 6.345523 4.151536 5.395278 6.684870 4.973789 5.297748 4.315248 7.910637 4.576244 2.894311 5.142423 2.457925 3.746776 4.912239 0.000000 2.407671 7.857241 4.795605 6.886610 8.144357 6.369891 6.823297 5.806704 9.388398 5.804851 4.390969 6.527631 3.721771 4.793255 6.101754 1.525954 0.000000 7.114872 2.409793 8.211065 2.100404 1.102634 3.403695 2.564860 4.019903 2.172846 3.999223 4.736434 5.013581 6.129784 6.824401 6.342589 6.924987 8.384514 0.000000 7.171501 3.752883 8.613220 2.108125 1.105596 2.633352 3.327789 4.581864 2.193975 2.828009 4.978681 5.763950 6.372738 7.267312 6.997817 6.746137 8.123053 1.790603 0.000000 4.406187 3.870727 5.550579 2.109937 3.423938 1.101583 2.636339 2.539295 4.069562 2.183762 2.557959 3.562425 3.575658 4.349368 4.335888 4.429292 5.818028 4.201813 3.695341 0.000000 6.133142 4.190652 7.285492 2.110682 2.671676 1.109890 3.227333 3.840237 2.929984 2.174417 4.163891 4.822670 5.314413 6.047941 5.830609 5.975683 7.324989 3.724344 2.721323 1.774046 0.000000 2.762882 3.893820 4.582757 2.880907 4.197784 2.822733 2.791293 2.174872 5.409585 2.906302 1.092883 3.430593 2.171935 3.441463 3.907714 2.563209 4.079460 4.436053 4.435445 2.492498 3.915641 0.000000 8.002824 3.953467 8.806753 2.810696 2.208941 3.059481 3.680640 4.858785 1.105841 4.107837 5.690377 5.581184 6.961260 7.468108 6.858388 7.960112 9.399546 3.106338 2.579196 3.788279 2.357732 5.575189 0.000000 7.960124 2.721235 8.445769 2.807590 2.180387 3.759312 3.023453 4.357294 1.102502 4.977003 5.489675 4.846163 6.755696 7.068731 6.231502 8.105976 9.618095 2.487627 3.100737 4.315124 3.501264 5.570183 1.796498 0.000000 8.949916 4.024411 9.827218 3.474805 2.187401 4.229792 4.199701 5.637251 1.105578 5.021165 6.530213 6.388758 7.893597 8.437429 7.767576 8.821542 10.282117 2.526186 2.518705 5.097724 3.823856 6.328115 1.786607 1.790347 0.000000 6.187022 5.060841 8.095838 2.834042 2.997188 2.205913 4.129276 4.787413 4.067090 1.104608 4.567661 6.126249 5.762618 6.914575 7.057103 5.456684 6.638585 3.724520 2.246196 3.111429 2.541862 3.742740 3.956255 4.922562 4.581221 0.000000 4.468218 4.802860 6.573389 2.835489 3.687597 2.202510 3.687853 3.822862 4.959965 1.104585 3.165191 5.194514 4.204830 5.487023 5.882800 3.680123 4.906865 4.204408 3.362556 2.556363 3.105314 2.194977 4.953657 5.540249 5.696289 1.783530 0.000000 5.380956 5.737526 7.286811 3.479676 4.198093 2.184575 4.568297 4.724851 5.054149 1.105689 4.234500 5.944521 5.133410 6.268764 6.606661 4.703707 5.759872 5.043538 3.743918 2.512367 2.498413 3.526952 4.660214 5.756047 5.778805 1.784392 1.791596 0.000000 5.327454 2.657462 4.651834 3.917932 4.900443 4.619721 2.670024 2.165577 5.094420 5.925749 3.431257 1.093586 3.932083 3.446167 2.183134 6.209511 7.612266 4.946255 5.881085 4.130526 5.075866 4.326705 5.372107 4.385434 6.064917 6.594013 5.901750 6.573068 0.000000 4.566479 4.964873 2.726642 5.824385 7.072291 6.119473 4.675362 3.441278 7.431261 7.195615 3.913446 2.177018 3.448552 2.172205 1.098014 5.878277 6.964410 7.175539 7.920076 5.282020 6.695226 5.005644 7.556396 6.823525 8.460425 8.087661 6.964511 7.615686 2.518632 0.000000 2.122759 6.193616 4.656202 4.879576 6.153597 4.209395 5.030507 4.197395 7.325045 3.694972 2.837842 5.163574 2.747660 4.086783 5.113018 1.110806 2.189627 6.547349 6.119898 3.692316 5.140781 2.325437 7.259694 7.620568 8.232620 4.623236 2.908176 3.675056 6.191833 6.122726 0.000000 2.122047 5.916247 4.641394 5.114081 6.283805 4.949683 4.983221 4.180908 7.622725 4.498551 2.835306 5.127290 2.738902 4.067520 5.080273 1.110010 2.189113 6.371715 6.336390 4.595286 6.023722 2.316150 7.815033 7.825813 8.464577 5.234506 3.476012 4.850367 6.139149 6.084149 1.803456 0.000000 3.381732 8.330169 5.876252 7.174648 8.315886 6.609375 7.284197 6.440182 9.626057 5.797786 5.024075 7.312508 4.591563 5.775001 7.027562 2.170424 1.105325 8.558383 8.151930 6.206834 7.546641 4.494295 9.636956 9.966565 10.450034 6.508411 4.870508 5.704605 8.377353 7.941861 2.535684 2.535895 0.000000 2.657398 8.189951 4.698410 7.496246 8.752483 7.146734 7.264685 6.180291 10.022870 6.672469 4.809451 6.769879 3.985660 4.880259 6.218737 2.174115 1.103026 8.879838 8.804674 6.581238 8.147676 4.621627 10.119006 10.173979 10.915626 7.484095 5.721315 6.733240 7.846421 6.999674 3.105294 2.532496 1.793596 0.000000 2.657400 8.391943 4.711478 7.341297 8.662142 6.661647 7.298167 6.192165 9.802126 6.166096 4.811729 6.797479 3.991610 4.895591 6.245002 2.175128 1.103172 9.007395 8.653612 5.992608 7.525902 4.627545 9.702055 10.019887 10.740216 7.076035 5.400212 5.952190 7.887737 7.032379 2.534860 3.105405 1.793863 1.787499 0.000000 3.660718 6.736523 0.990105 7.135035 8.540018 7.119903 6.178123 4.702211 9.149089 7.834116 4.420368 3.929279 3.250807 1.974514 2.528277 5.136497 5.768107 8.694336 9.203763 6.153226 7.831418 5.380178 9.194785 8.724145 10.212962 8.843444 7.395581 8.060756 4.658188 2.355194 5.616356 5.589466 6.854860 5.621839 5.646845 0.000000 C13H19NO3 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 0 218.1439999999999 AuxInfo=1/0/N:9,10,17,5,6,16,12,15,11,8,14,13,7,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:36OO1ONCCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s7;s5;s6;s8;s8;s1s11;s3s13;s12s14;s1;s16;s5;s5;s6;s6;s11;s9;s9;s9;s10;s10;s10;s12;s15;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6723267 0.2726744 0.2075704 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= 9870 NPrTT= 49869 LenC2= 8890 LenP2D= 28604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.72D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.812058759760 -785.702110976172 0.109947783588 -785.980407059879 -0.278296083707 -786.105565472050 -0.125158412171 -786.177690499114 -0.072125027064 -786.187094000657 -0.009403501543 -786.187895195035 -0.000801194378 -786.188041062821 -0.000145867785 -786.188072779854 -0.000031717033 -786.188002283041 0.000070496813 -786.188001973897 0.000000309144 -786.188002636017 -0.000000662120 -786.188002672819 -0.000000036802 -786.188002696980 -0.000000024161 -786.188002698825 -0.000000001845 -786.188002698877 -0.000000000052 -786.188002698887 -0.000000000010 -786.188002698924 -0.000000000037 -786.188002699 18 7.823308269501e+02 -4.275607841931e+03 1.486342278166e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953950. IVT= 151674 IEndB= 151674 NGot= 4160749568 MDV= 3924360179 LenX= 3924360179 LenY= 3924316474 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812841. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 4.02D+02 1.11D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 1.75D+02 2.11D+00. 108 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 6.21D-01 5.90D-02. 108 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 2.21D-04 1.65D-03. 63 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 1.58D-08 9.27D-06. 4 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 1.30D-12 8.09D-08. 2 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 7.67D-16 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 501 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.624 2.950 181.026 -7.568 -1.855 103.011 371.134 -1.806 329.896 -32.019 3.704 178.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1714.200S 2017-04-28T22:41:07.000+02:00 -18.79598 -18.79036 -18.71872 -14.02435 -9.98848 -9.97248 -9.96764 -9.95879 -9.93885 -9.92571 -9.91503 -9.91267 -9.91205 -9.90533 -9.89969 -9.89371 -9.88197 -0.98066 -0.96248 -0.93225 -0.84405 -0.78037 -0.71133 -0.69951 -0.69061 -0.66944 -0.66243 -0.59715 -0.58290 -0.58097 -0.55795 -0.53594 -0.50143 -0.49233 -0.47335 -0.44676 -0.43965 -0.43187 -0.42385 -0.40227 -0.39600 -0.39033 -0.37996 -0.37229 -0.36983 -0.35678 -0.35042 -0.34876 -0.33886 -0.33576 -0.33288 -0.32929 -0.32313 -0.31379 -0.30949 -0.30335 -0.29763 -0.28942 -0.28118 -0.27378 -0.21734 -0.20237 -0.19165 -0.17947 -0.05400 -0.03255 0.01047 0.02457 0.05133 0.06566 0.08018 0.08646 0.09503 0.10032 0.10160 0.10671 0.11381 0.11920 0.12894 0.13363 0.14739 0.14882 0.15267 0.15568 0.16239 0.16848 0.17029 0.17507 0.17575 0.18119 0.18760 0.19786 0.20501 0.20602 0.21718 0.22314 0.22688 0.24269 0.25087 0.26077 0.26478 0.26668 0.26926 0.27381 0.28157 0.28826 0.29553 0.30140 0.30550 0.31019 0.31879 0.32597 0.34178 0.34366 0.35339 0.36385 0.36720 0.37144 0.37790 0.38522 0.39408 0.40152 0.40923 0.42029 0.42100 0.42953 0.44163 0.45019 0.45516 0.46222 0.48429 0.49879 0.51164 0.51657 0.52760 0.54630 0.56897 0.57810 0.60913 0.62099 0.64791 0.65863 0.68363 0.69836 0.70029 0.71879 0.72707 0.76775 0.79410 0.81447 0.84538 0.85319 0.86233 0.87976 0.88722 0.89109 0.90184 0.92289 0.92729 0.94069 0.96501 0.97066 0.97706 0.99882 1.02979 1.03892 1.06128 1.06895 1.07372 1.07733 1.08603 1.09314 1.11138 1.12463 1.13228 1.14356 1.16692 1.17349 1.18232 1.19575 1.22686 1.25790 1.28029 1.29472 1.37617 1.41889 1.46264 1.50752 1.71317 1.73719 1.79952 22.27944 22.50060 22.50269 22.52049 22.54100 22.57266 22.62004 22.62124 22.62865 22.64706 22.66891 22.71170 22.79256 31.51661 41.51726 41.56533 41.58523 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.237573 -0.284895 -0.402402 -0.143327 -0.331581 -0.370320 0.122646 0.299037 -0.676169 -0.659092 -0.449558 -0.397874 0.228955 0.137631 -0.356063 -0.245645 -0.683538 0.253415 0.195128 0.254568 0.222239 0.259291 0.201692 0.263208 0.215685 0.219260 0.213718 0.219977 0.265890 0.221398 0.203615 0.209857 0.204339 0.236151 0.233994 0.356340 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 O N C C C C C C C C C C C C C -0.237573 -0.284895 -0.046061 -0.143327 0.116962 0.106487 0.122646 0.299037 0.004416 -0.006136 -0.190267 -0.131983 0.228955 0.137631 -0.134665 0.167828 -0.009053 0.00000 -1.24029612e-01 1.11534888e+00 9.23999432e-01 2.15623873e+02 2.94990450e+00 1.81025739e+02 -7.56766681e+00 -1.85509762e+00 1.03010562e+02 -7.1208 -6.7881 0.0002 0.0006 0.0006 1.9649 27.8654 45.5112 61.5602 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6449 45.5076 61.5559 77.9922 86.1294 109.2186 115.8433 120.3044 149.8977 160.0081 191.9850 200.4635 216.1497 240.8116 271.9290 295.4457 306.7875 317.8918 334.6530 340.8059 371.6706 390.7002 454.9191 460.9342 487.9785 521.4251 553.8910 599.6781 610.9023 662.1172 711.2330 745.3580 765.5668 772.8083 780.1302 808.3783 821.9811 830.2339 866.9324 881.4946 930.0854 933.5660 952.8583 1011.0807 1033.2491 1067.9082 1075.7263 1084.8388 1086.9451 1099.7329 1116.7534 1134.7803 1161.1622 1175.6675 1204.8953 1223.7805 1262.8438 1263.7154 1275.1169 1297.7043 1301.3029 1347.2364 1359.4883 1366.7161 1380.2557 1387.5069 1393.0405 1399.2386 1407.2580 1411.7354 1451.1731 1459.6648 1464.5073 1469.3726 1473.8228 1477.3442 1483.3522 1487.9704 1488.3331 1510.9183 1545.7865 1597.4249 1610.4709 2945.5614 2965.0667 2983.9120 2984.6887 2998.0279 3003.6091 3012.2775 3067.6396 3068.2724 3081.9006 3085.3333 3091.3540 3095.0674 3106.6401 3108.4615 3116.0110 3168.8426 3172.0354 3571.8528 3.6882 3.8930 4.0281 3.6684 2.7147 3.3189 2.1041 2.8822 2.3519 2.1262 1.4961 1.8069 2.0750 1.2174 4.1398 3.6602 4.7188 3.2924 3.5346 2.9306 1.1866 3.0038 3.3472 4.9688 3.3052 4.0393 5.7494 3.9880 5.4460 4.9300 4.9511 3.4092 1.4001 3.3501 1.3113 1.5533 2.4825 1.1827 2.5714 1.5302 1.4076 2.2436 2.8661 2.7824 2.6585 2.2368 1.9032 2.1357 2.0008 1.7754 2.1987 1.4355 1.2180 2.0118 2.9551 2.4823 1.7642 1.2039 2.0278 1.3939 1.3852 1.2371 1.3144 1.3866 1.2202 1.2393 2.9056 1.3676 2.8671 4.1744 1.1362 1.0396 1.0563 1.0555 1.0808 1.0675 1.0664 1.0673 1.0846 3.0513 6.0676 6.3850 6.9053 1.0554 1.0701 1.0357 1.0363 1.0363 1.1070 1.0623 1.0989 1.0945 1.0989 1.0988 1.0981 1.0988 1.1015 1.1013 1.0899 1.0928 1.0913 1.0660 0.0017 0.0048 0.0090 0.0131 0.0119 0.0233 0.0166 0.0246 0.0311 0.0321 0.0325 0.0428 0.0571 0.0416 0.1804 0.1882 0.2617 0.1960 0.2332 0.2005 0.0966 0.2702 0.4081 0.6220 0.4637 0.6471 1.0392 0.8450 1.1975 1.2734 1.4756 1.1159 0.4835 1.1788 0.4702 0.5980 0.9882 0.4803 1.1387 0.7005 0.7174 1.1521 1.5332 1.6758 1.6722 1.5029 1.2976 1.4809 1.3927 1.2651 1.6156 1.0891 0.9676 1.6383 2.5277 2.1903 1.6577 1.1327 1.9425 1.3830 1.3820 1.3229 1.4313 1.5260 1.3696 1.4058 3.3221 1.5776 3.3454 4.9018 1.4097 1.3050 1.3348 1.3427 1.3832 1.3727 1.3825 1.3923 1.4155 4.1041 8.5421 9.5996 10.5522 5.3950 5.5428 5.4333 5.4391 5.4881 5.8842 5.6794 6.0927 6.0708 6.1498 6.1627 6.1831 6.2018 6.2638 6.2695 6.2347 6.4653 6.4694 8.0127 0.7602 0.4801 1.1329 3.8467 0.7877 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