Gaussian 09 GINC-KIMIK2063 CBGUSER 000042005 EM64L-G09RevD.01 8-May-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 249.61159999999984 0 1 AuxInfo=1/0/N:9,10,11,13,14,18,7,12,15,16,8,17,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.2,8.3,9.3,10.3,12.3,15.1/rA:36ClONNN1CCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s2s7;s6;s6;s6;s8;s12;s12;s13;s1s14;s4s15s16;s5s15;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24931.inp" -scrdir="/scratch/" chk=000042005.chk nprocshared=4 mem=3GB #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 000042005 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 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 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 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 8 34 6 7 19 17 35 36 18 9 10 11 8 20 21 12 22 23 24 25 26 27 28 29 30 31 13 14 15 32 16 33 17 18 17 1.728 1.427 0.9726 1.4666 1.4531 1.0198 1.417 1.0117 1.0104 1.1584 1.5324 1.5324 1.5333 1.5336 1.0945 1.092 1.5131 1.0974 1.096 1.0964 1.0965 1.0951 1.0967 1.0974 1.0972 1.0949 1.0965 1.3844 1.3842 1.3947 1.0875 1.395 1.0865 1.3949 1.4326 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 17 17 35 3 3 3 9 9 10 3 3 3 8 8 20 2 2 2 7 7 12 6 6 6 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 8 8 13 12 12 15 12 12 16 13 13 17 1 1 14 4 4 15 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 34 7 19 19 35 36 36 9 10 11 10 11 11 8 20 21 20 21 21 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 18 18 14 17 17 15 16 16 107.353 110.5844 109.9694 109.6989 119.2653 121.1888 119.5458 108.5954 108.566 109.3786 110.0676 110.0944 110.1021 110.8351 112.7056 110.0708 106.9236 107.4612 108.652 110.285 108.204 107.0753 111.4814 109.6621 110.0249 111.207 111.3969 111.3183 107.4889 107.5149 107.7183 113.7125 111.8128 110.0367 108.6591 105.5731 106.6299 110.085 113.6243 111.7584 105.7397 106.7378 108.5023 119.209 119.2421 121.5489 119.2219 120.522 120.2562 119.2254 121.088 119.6763 120.0077 118.6165 121.3758 118.3585 121.6464 119.9951 119.873 120.126 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 5 5 18 18 15 15 36 36 -1 -2 180.0094 estimate D2E/DX2|estimate D2E/DX2 179.9934 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 34 34 34 7 7 7 19 19 19 6 6 6 19 19 19 35 35 36 36 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 3 3 3 20 20 20 21 21 21 2 2 7 7 22 22 8 8 14 14 8 8 13 13 12 12 32 32 12 12 33 33 13 13 18 18 1 1 14 14 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 12 22 9 10 11 9 10 11 8 20 21 8 20 21 15 16 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 12 22 2 12 22 2 12 22 13 14 13 14 13 14 15 32 15 32 16 33 16 33 17 18 17 18 1 17 1 17 4 16 4 16 4 15 4 15 55.2375 177.4143 -64.0238 -179.5687 -59.9049 60.259 59.1282 178.792 -61.0441 -179.8298 -60.0368 61.4286 -58.3667 61.4263 -177.1083 -179.9677 0.0452 -0.061 179.9519 179.3748 -60.7408 59.5103 60.6531 -179.4624 -59.2113 -60.8986 58.9858 179.2369 75.2811 -48.2357 -166.5352 -165.9793 70.504 -47.7955 -44.4321 -167.9488 73.7516 167.9797 -73.6487 49.5483 48.7296 167.1012 -69.7018 -72.8016 45.57 168.767 -59.7852 179.9912 57.892 177.0194 56.7959 -65.3033 60.5221 -59.7014 178.1994 116.3362 -63.6039 -122.223 57.8369 -0.3334 179.7265 -179.9411 0.0603 -0.0024 179.9989 179.9415 1.1116 0.0029 -178.827 0.0074 -179.9813 -179.994 0.0174 179.993 -0.0084 -1.1602 178.8384 180.0 -0.0129 -0.0117 179.9754 -0.0009 -179.9881 -179.9995 0.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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= 11026 NPrTT= 55046 LenC2= 9537 LenP2D= 30396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.71D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00270 0.00334 0.00345 0.00455 0.00824 0.00927 0.01466 0.01468 0.01621 0.01933 0.01988 0.02154 0.02154 0.02159 0.02185 0.02212 0.02234 0.02272 0.02674 0.04926 0.04983 0.05195 0.05330 0.05453 0.05498 0.05522 0.05533 0.05570 0.05626 0.05863 0.05950 0.06241 0.07017 0.07975 0.08717 0.09715 0.12483 0.12773 0.14843 0.15140 0.15447 0.15681 0.15890 0.15977 0.15986 0.16000 0.16000 0.16001 0.16003 0.16005 0.16023 0.16046 0.16070 0.17151 0.17426 0.19824 0.21987 0.23429 0.23857 0.24326 0.24983 0.25014 0.25877 0.27061 0.27167 0.29094 0.29185 0.29396 0.29703 0.31135 0.33303 0.33540 0.33911 0.33981 0.34050 0.34058 0.34080 0.34090 0.34137 0.34216 0.34262 0.34364 0.34615 0.35099 0.35195 0.36881 0.40440 0.41171 0.42456 0.42955 0.43444 0.44038 0.44443 0.45673 0.45850 0.45955 0.46414 0.47245 0.47809 0.54194 1.22158 RFO step: Lambda=-2.42366719D-07. 1 2 3 0.00220626 0.00000185 0.00000000 0.00000100 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.46488 2.75117 1.91693 2.84883 2.80473 1.94888 2.60742 1.92301 1.92348 2.26525 2.92534 2.92587 2.93909 2.96361 2.09837 2.08478 2.87155 2.10686 2.08624 2.09316 2.08707 2.08785 2.08674 2.08779 2.08906 2.08875 2.09110 2.65906 2.68402 2.68520 2.07070 2.63880 2.06611 2.72112 2.70778 2.69338 1.78223 2.07950 1.91993 1.94116 2.08933 2.10649 2.08721 1.85249 1.90884 1.95053 1.91009 1.91615 1.92422 1.87668 1.99605 1.89566 1.92420 1.88591 1.88254 1.87124 1.92453 1.92136 1.95313 1.89043 1.90275 1.92955 1.93927 1.92943 1.87918 1.89413 1.89072 1.95855 1.92845 1.91879 1.88654 1.87431 1.89527 1.93382 1.94073 1.93480 1.87958 1.88475 1.88802 2.11413 2.09577 2.07294 2.11383 2.10399 2.06532 2.09353 2.06786 2.12152 2.11005 2.11052 2.06260 2.08213 2.04954 2.15148 2.12611 2.13264 2.02441 3.10486 3.13955 0.52263 2.65293 -1.53017 3.04932 -1.17492 0.96075 0.77874 2.83769 -1.30983 2.62657 -1.51367 0.58978 -1.39562 0.74733 2.85078 -3.12682 0.00703 -0.00453 3.12932 3.12200 -1.07570 1.02420 1.06388 -3.13381 -1.03392 -1.05031 1.03518 3.13508 1.13983 -0.96700 -3.05865 -3.12080 1.05555 -1.03610 -1.01150 -3.11833 1.07320 3.13341 -1.06001 1.04105 1.08274 -3.11069 -1.00962 -1.02293 1.06683 -3.11529 -0.74811 -2.86044 1.32478 -2.93471 1.23614 -0.86183 1.29505 -0.81728 -2.91525 2.82196 -0.34799 -1.38004 1.73320 0.71071 -2.45923 3.09672 -0.05488 -0.01688 3.11470 -3.09978 0.06645 0.01413 -3.10283 0.00852 -3.13907 -3.12328 0.01232 -3.13531 -0.00301 -0.01913 3.11317 3.13694 0.00264 0.00118 -3.13312 -0.00717 3.12710 -3.13963 -0.00536 0.00005 0.00000 -0.00006 -0.00002 0.00009 0.00003 0.00002 0.00000 0.00000 -0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00020 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00016 -0.00006 -0.00004 -0.00006 -0.00003 0.00002 0.00007 -0.00005 -0.00001 -0.00005 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00002 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 0.00000 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 -0.00004 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -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 -0.00006 -0.00015 -0.00003 0.00005 -0.00001 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-0.00079 0.00118 0.00119 0.00099 0.00075 0.00076 0.00056 -0.00020 -0.00022 0.00010 0.00008 -0.00056 -0.00054 -0.00047 -0.00042 -0.00040 -0.00033 -0.00044 -0.00042 -0.00035 -0.00095 -0.00096 -0.00094 -0.00102 -0.00103 -0.00101 -0.00096 -0.00097 -0.00095 0.00006 -0.00001 0.00007 -0.00002 -0.00009 -0.00001 -0.00005 -0.00012 -0.00004 -0.00098 -0.00077 -0.00088 -0.00092 -0.00071 -0.00082 -0.00079 -0.00059 -0.00069 0.00188 0.00163 0.00198 0.00173 0.00220 0.00196 -0.00011 0.00000 0.00013 0.00024 0.00015 0.00026 -0.00009 0.00002 -0.00005 -0.00009 -0.00015 -0.00020 -0.00001 -0.00005 -0.00011 -0.00015 -0.00010 -0.00008 -0.00006 -0.00004 0.00011 0.00009 0.00015 0.00013 3.46504 2.75136 1.91693 2.84878 2.80498 1.94895 2.60747 1.92301 1.92348 2.26517 2.92530 2.92584 2.93911 2.96349 2.09838 2.08479 2.87162 2.10682 2.08625 2.09314 2.08709 2.08785 2.08676 2.08782 2.08908 2.08876 2.09109 2.65904 2.68403 2.68514 2.07071 2.63886 2.06608 2.72114 2.70783 2.69326 1.78161 2.07928 1.91990 1.94099 2.08928 2.10651 2.08724 1.85248 1.90872 1.95060 1.91010 1.91621 1.92420 1.87705 1.99584 1.89565 1.92410 1.88590 1.88249 1.87149 1.92425 1.92123 1.95308 1.89064 1.90275 1.92953 1.93933 1.92945 1.87918 1.89405 1.89073 1.95861 1.92855 1.91882 1.88647 1.87426 1.89520 1.93383 1.94073 1.93486 1.87952 1.88471 1.88806 2.11420 2.09566 2.07298 2.11383 2.10394 2.06537 2.09345 2.06786 2.12160 2.11005 2.11055 2.06257 2.08202 2.04960 2.15154 2.12611 2.13264 2.02441 3.10526 3.13940 0.52329 2.65352 -1.52983 3.04815 -1.17614 0.95948 0.77806 2.83695 -1.31062 2.62774 -1.51248 0.59077 -1.39487 0.74809 2.85134 -3.12702 0.00681 -0.00443 3.12940 3.12144 -1.07624 1.02373 1.06346 -3.13422 -1.03425 -1.05075 1.03476 3.13473 1.13888 -0.96796 -3.05960 -3.12182 1.05452 -1.03711 -1.01246 -3.11930 1.07225 3.13347 -1.06003 1.04112 1.08272 -3.11077 -1.00963 -1.02298 1.06671 -3.11533 -0.74909 -2.86121 1.32390 -2.93563 1.23543 -0.86264 1.29425 -0.81787 -2.91594 2.82384 -0.34635 -1.37807 1.73493 0.71292 -2.45727 3.09661 -0.05488 -0.01675 3.11494 -3.09962 0.06670 0.01404 -3.10281 0.00847 -3.13916 -3.12344 0.01212 -3.13532 -0.00306 -0.01924 3.11302 3.13684 0.00256 0.00112 -3.13316 -0.00706 3.12719 -3.13948 -0.00523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000027 0.008277 0.002206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.375768e-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 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 8 34 6 7 19 17 35 36 18 9 10 11 8 20 21 12 22 23 24 25 26 27 28 29 30 31 13 14 15 32 16 33 17 18 17 1.8335 1.4559 1.0144 1.5075 1.4842 1.0313 1.3798 1.0176 1.0179 1.1987 1.548 1.5483 1.5553 1.5683 1.1104 1.1032 1.5196 1.1149 1.104 1.1077 1.1044 1.1048 1.1043 1.1048 1.1055 1.1053 1.1066 1.4071 1.4203 1.4209 1.0958 1.3964 1.0933 1.44 1.4329 1.4253 -DE/DX = 0.0001|-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 = -0.0001|-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 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 8 6 6 7 17 17 35 3 3 3 9 9 10 3 3 3 8 8 20 2 2 2 7 7 12 6 6 6 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 8 8 13 12 12 15 12 12 16 13 13 17 1 1 14 4 4 15 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 34 7 19 19 35 36 36 9 10 11 10 11 11 8 20 21 20 21 21 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 18 18 14 17 17 15 16 16 102.114 119.1463 110.0041 111.2202 119.7096 120.6929 119.5884 106.1399 109.3682 111.757 109.4402 109.7873 110.2496 107.5259 114.3651 108.613 110.2483 108.0548 107.8619 107.2142 110.2673 110.0857 111.9061 108.3138 109.0196 110.5553 111.1122 110.5481 107.6691 108.5255 108.33 112.2165 110.4923 109.9384 108.0909 107.3898 108.5912 110.7997 111.1958 110.8557 107.6922 107.9885 108.1758 121.1307 120.0789 118.771 121.1136 120.55 118.334 119.9504 118.4799 121.5542 120.8972 120.924 118.178 119.2971 117.4299 123.2709 121.8169 122.1915 115.9903 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 5 18 15 36 -1 177.8956 -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 34 34 34 7 7 7 19 19 19 6 6 6 19 19 19 35 35 36 36 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 3 3 3 20 20 20 21 21 21 2 2 7 7 22 22 8 8 14 14 8 8 13 13 12 12 32 32 12 12 33 33 13 13 18 18 1 1 14 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 12 22 9 10 11 9 10 11 8 20 21 8 20 21 15 16 15 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 12 22 2 12 22 2 12 22 13 14 13 14 13 14 15 32 15 32 16 33 16 33 17 18 17 18 1 17 1 17 4 16 4 16 4 15 4 29.9443 152.0015 -87.6722 174.7132 -67.3179 55.047 44.6186 162.5876 -75.0475 150.4911 -86.7271 33.7918 -79.9629 42.8188 163.3378 -179.1535 0.4028 -0.2593 179.297 178.8772 -61.633 58.6821 60.956 -179.5542 -59.2391 -60.1783 59.3115 179.6266 65.3075 -55.4049 -175.2479 -178.8089 60.4787 -59.3643 -57.955 -178.6674 61.4896 179.5313 -60.7342 59.6479 62.0363 -178.2292 -57.847 -58.6097 61.1248 -178.493 -42.8634 -163.8911 75.9042 -168.1468 70.8255 -49.3791 74.2008 -46.8269 -167.0315 161.6863 -19.9382 -79.0707 99.3048 40.7209 -140.9036 177.4289 -3.1445 -0.9674 178.4592 -177.6041 3.8073 0.8096 -177.7791 0.4881 -179.8552 -178.9509 0.7058 -179.6402 -0.1726 -1.096 178.3716 179.7334 0.1512 0.0676 -179.5147 -0.4107 179.1699 -179.8876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.61159999999984 AuxInfo=1/0/N:9,10,11,13,14,18,7,12,15,16,8,17,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.2,8.3,9.3,10.3,12.3,15.1/rA:36ClONNN1CCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s2s7;s6;s6;s6;s8;s12;s12;s13;s1s14;s4s15s16;s5s15;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.433414 0.000000 6.822988 2.878194 0.000000 3.022654 6.291358 7.841659 0.000000 6.225232 6.776898 8.131645 3.587156 0.000000 7.445206 4.230909 1.466567 8.700979 9.189642 0.000000 5.477805 2.430142 1.453051 6.421605 6.962221 2.400132 0.000000 5.181521 1.426983 2.459360 5.698123 5.949843 3.767745 1.533594 0.000000 8.878172 5.114801 2.435604 10.143987 10.429222 1.532351 3.740636 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6.200488 5.098188 5.573980 0.000000 4.628331 3.742877 4.681777 3.756769 3.590498 5.877440 3.305193 2.549489 7.117241 6.154445 6.156045 1.407113 0.000000 2.795979 2.775622 4.596562 3.743920 5.455988 5.591629 3.484074 2.547505 6.808855 5.290814 6.289357 1.420320 2.433335 0.000000 4.117215 4.887674 5.990270 2.464185 2.631173 7.084234 4.564048 3.860129 8.401966 7.189472 7.278167 2.462808 1.420948 2.825202 0.000000 1.833536 4.163728 5.897235 2.455728 4.877606 6.824660 4.668676 3.828974 8.117367 6.443295 7.369368 2.438762 2.794876 1.396390 2.429735 0.000000 2.793019 5.097807 6.551931 1.379785 3.530226 7.539841 5.173036 4.406548 8.888058 7.350802 7.864039 2.887653 2.488755 2.482941 1.439954 1.425274 0.000000 5.256525 6.183758 7.040684 2.845460 1.198718 8.124707 5.605635 5.031660 9.440919 8.361608 8.125803 3.774090 2.482934 4.258064 1.432897 3.739905 2.464811 0.000000 7.954722 3.159080 1.031303 8.451987 8.218749 2.097606 2.091527 2.843814 2.519120 3.377717 2.870804 4.278226 4.983252 5.253118 6.365119 6.551643 7.089875 7.299517 0.000000 6.649031 3.396419 2.189902 6.539251 6.088017 3.125453 1.110408 2.213113 4.366134 3.925921 3.116520 2.907930 3.167298 4.047173 4.405867 5.051119 5.260360 5.210142 2.425432 0.000000 5.574853 2.778541 2.113095 6.171925 6.697394 2.673267 1.103219 2.179225 4.137485 2.716632 3.079242 2.683354 3.512393 3.225364 4.542717 4.300111 4.911471 5.657324 2.970783 1.789297 0.000000 6.138447 2.115985 2.826576 6.262232 6.075658 4.316402 2.191191 1.114904 5.128431 4.970367 5.021763 2.157848 2.729720 3.371217 4.118083 4.540199 4.904075 5.094232 2.797546 2.464382 3.081259 0.000000 9.871135 5.575327 3.421044 10.985535 11.256559 2.194372 4.728869 5.832527 1.103992 2.782446 2.787092 7.112462 8.030839 7.633727 9.266352 8.900660 9.697666 10.301688 3.573484 5.205262 4.846712 6.183716 0.000000 9.817623 5.028516 2.709453 10.590597 10.429140 2.204201 4.097236 5.071313 1.107654 3.504223 2.790004 6.488384 7.259793 7.283993 8.604004 8.598896 9.247792 9.535553 2.347627 4.400272 4.611143 5.120731 1.785499 0.000000 9.010720 4.264050 2.674786 10.266816 10.684496 2.194610 4.118862 4.802220 1.104432 2.768390 3.507201 6.194479 7.246256 6.688744 8.537559 8.044063 8.931054 9.664270 2.780019 4.824081 4.434550 5.077681 1.792587 1.793353 0.000000 6.433785 3.850396 2.816858 7.679957 8.670561 2.216195 2.908273 3.956673 3.509884 1.104841 2.804174 4.567851 5.564348 4.643706 6.458204 5.663575 6.533779 7.623750 3.803788 3.641497 2.133831 4.879425 3.799395 4.381931 3.798782 0.000000 6.977327 3.435037 2.711193 8.590837 9.689650 2.194018 3.446268 4.106790 2.777733 1.104258 3.511930 5.058567 6.273233 5.097459 7.314494 6.311819 7.365827 8.581994 3.575163 4.410657 3.118541 4.899088 3.144298 3.796699 2.559887 1.788228 0.000000 8.066562 4.972988 3.453415 9.455743 10.340767 2.187348 4.168505 5.285642 2.760319 1.104808 2.798082 6.162649 7.183635 6.297194 8.172917 7.385363 8.295715 9.316100 4.226905 4.841576 3.692925 6.049979 2.556190 3.784746 3.103338 1.780703 1.793847 0.000000 9.281659 5.907967 3.493647 9.905395 9.910127 2.205029 4.113301 5.620154 2.808619 2.789843 1.105486 6.553609 7.167279 7.151764 8.228682 8.194672 8.734568 9.076471 3.845849 4.189185 3.951709 6.094885 2.602822 3.166824 3.822102 3.127743 3.812849 2.586718 0.000000 7.927453 4.970223 2.816118 8.239043 8.137212 2.209930 2.792775 4.356238 3.511398 2.816111 1.105319 5.063601 5.519709 5.749266 6.518593 6.693889 7.087416 7.315635 3.304696 2.667130 2.558450 4.880076 3.812828 3.803226 4.370056 2.622513 3.822986 3.183346 1.785081 0.000000 9.261406 5.409233 2.802999 9.507324 8.998365 2.206552 3.391404 4.846620 2.775802 3.515450 1.106562 5.900853 6.325103 6.809332 7.513091 7.902582 8.271786 8.235620 2.734659 3.160691 3.689178 5.028670 3.118828 2.567810 3.795030 3.833689 4.369203 3.804820 1.789453 1.791443 0.000000 5.723681 4.139219 4.627560 4.628348 3.564617 5.869440 3.335501 2.773435 7.026005 6.410278 6.008125 2.179013 1.095765 3.435051 2.167431 3.890324 3.467666 2.690465 4.719121 2.898970 3.795397 2.579801 7.966740 7.003584 7.238857 5.926696 6.617753 7.426885 7.062627 5.425463 5.985914 0.000000 2.942524 2.372238 4.433507 4.631909 6.548941 5.315034 3.611636 2.727360 6.421319 4.815708 6.222916 2.166491 3.416514 1.093336 3.918168 2.177882 3.474561 5.350977 5.174923 4.413477 3.283154 3.652432 7.203603 7.010329 6.168949 4.263596 4.434443 5.793570 7.010490 5.813781 6.839760 4.330876 0.000000 6.109194 1.014393 1.930351 7.299563 8.035278 3.013019 2.280790 1.941225 3.638247 3.170542 4.325429 3.214163 4.449340 3.632833 5.671631 5.028028 5.951907 6.924652 2.469588 3.308494 2.685425 2.490959 4.596964 4.086300 3.249765 3.377152 2.694829 4.221810 5.167159 4.470054 4.725805 4.704631 3.170038 0.000000 2.563424 6.813515 8.419891 1.017615 4.550125 9.281316 7.079820 6.346774 10.656855 8.856849 9.606504 4.850113 4.567454 4.054595 3.380519 2.663023 2.081128 3.862999 9.045422 7.230439 6.648929 6.915466 11.393689 11.120142 10.657634 7.952738 8.818755 9.711194 10.379467 8.775184 10.120392 5.513536 4.771927 7.684802 0.000000 4.051744 7.164487 8.478942 1.017864 2.913072 9.432156 7.041230 6.371803 10.827185 9.273373 9.566396 4.869107 4.092213 4.569879 2.681216 3.376494 2.091316 2.509300 8.960641 6.928889 6.774605 6.733335 11.614324 11.135229 10.944096 8.388869 9.373153 10.167378 10.408883 8.688613 9.914113 4.789298 5.526827 8.014220 1.759109 0.000000 0.5911798 0.1656346 0.1426283 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= 214 214 214 214 214 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 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= 11026 NPrTT= 55046 LenC2= 9485 LenP2D= 30128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.41D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1204.20815149503 -1204.28061570407 -0.072464209041 -1204.53478136838 -0.254165664311 -1204.51253459825 0.022246770134 -1204.59932894059 -0.086794342343 -1204.60934782063 -0.010018880041 -1204.60987957881 -0.000531758173 -1204.60995458282 -0.000075004015 -1204.60996053425 -0.000005951425 -1204.60992209612 0.000038438131 -1204.60992222133 -0.000000125211 -1204.60992213661 0.000000084719 -1204.60992235624 -0.000000219635 -1204.60992239166 -0.000000035414 -1204.60992239201 -0.000000000351 -1204.60992239207 -0.000000000065 -1204.60992239208 -0.000000000013 -1204.60992239 17 1.200799768892e+03 -5.626340383827e+03 1.821168314886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40306490e+00 4.60967602e-01 7.80762029e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 7 7 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 -0.011816940 0.040891996 0.005509944 -0.013209609 0.014994582 -0.022940331 -0.004824605 0.005325136 -0.016299128 0.023349170 -0.003754791 -0.006852764 -0.060545767 -0.059850794 0.014988383 0.009181037 0.003533864 0.002433246 -0.020081966 -0.007679196 -0.007437704 -0.002240890 0.001385547 0.009557132 0.003436981 0.000745550 -0.001965908 0.010302855 0.009727646 0.002893050 0.011270355 0.000381926 0.016138541 0.029396036 -0.020914869 -0.009299001 0.002293192 -0.006912930 -0.000439950 -0.007885567 0.016984615 0.002433595 -0.004547672 -0.027868433 0.000251160 0.026125419 -0.023018553 -0.008885177 -0.059099717 0.023757679 0.018765070 0.055173035 0.061264738 -0.013305331 0.001793562 -0.012100940 -0.001155914 -0.004646495 -0.001046252 0.012052123 0.000926157 0.005161346 0.000104305 -0.001865712 -0.012617145 0.007299783 0.003472023 0.001553751 0.004421800 -0.000323023 -0.007455761 -0.000131694 -0.001222554 0.002156794 -0.005144299 -0.005231186 0.000711592 0.002115836 -0.001376682 -0.000456718 -0.005611276 0.005400907 0.000734560 0.003033796 0.005091034 0.000715905 0.004214517 -0.005310881 0.001959088 0.000678516 -0.001274697 -0.006782388 -0.001221951 0.000225090 -0.004134965 -0.000891227 0.003330662 0.002646300 -0.001972090 0.019754827 0.000267263 -0.004531049 -0.001528109 0.004299823 0.000514912 -0.003490270 -0.004605967 0.000679084 0.061264738 0.016439256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1204.64324361326 -1204.64327040938 -0.000026796115 -1204.64327022734 0.000000182038 -1204.64327054256 -0.000000315221 -1204.64327056233 -0.000000019771 -1204.64327057366 -0.000000011334 -1204.64327057517 -0.000000001507 -1204.64327057526 -0.000000000085 -1204.64327057527 -0.000000000012 -1204.64327058 9 1.199529856459e+03 -5.579954558560e+03 1.798850473985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.76410 0.20335 -0.27379 -0.01942 0.02325 -0.63202 0.74792 -0.30512 0.08159 -0.00729 0.32220 -0.35893 -0.10866 -0.11392 0.05270 0.14607 0.23839 -0.11306 -0.34370 0.39990 0.93620 -0.01417 -0.08406 -0.00067 0.03352 0.08261 -0.09129 -0.04918 0.00521 0.01117 0.01526 -0.00697 -0.02345 -0.00173 0.00138 0.00180 -0.00873 0.00469 0.06178 -0.02603 -0.03026 0.05144 -0.00119 0.00021 -0.01760 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97468 1.01019 1.08646 0.93405 1.80139 1.78372 1.80238 0.22743 0.22889 0.22780 0.90541 0.67995 0.91359 0.93999 0.60956 0.97456 1.13234 0.85946 0.94158 0.92970 1.05046 1.18378 1.20544 0.27331 0.44373 0.45618 1.15938 0.83100 0.82472 0.80094 0.90314 1.03082 1.10193 0.10328 0.24926 0.40169 1.15902 0.83140 0.81250 0.75397 0.98138 1.00837 1.17042 0.22712 0.23597 0.48396 1.16043 0.82964 0.95023 0.77016 0.92293 0.90244 0.87973 0.19699 0.19355 0.22819 1.17449 0.81408 0.73862 0.44949 0.80947 0.86316 0.83859 -0.00096 0.04804 0.00102 1.17434 0.81419 0.73212 0.63825 0.78482 0.95393 0.88902 0.03415 0.28067 0.12798 1.17441 0.81399 0.73547 0.62983 0.86863 0.86148 0.82582 0.06120 0.13343 0.09853 1.17426 0.81425 0.72522 0.70244 0.87830 0.91402 0.91304 0.16061 0.21565 0.21592 1.17426 0.81427 0.72607 0.68725 0.92032 0.85842 0.92757 0.21363 0.12342 0.23531 1.17427 0.81428 0.72550 0.69110 0.92200 0.90593 0.87484 0.22097 0.20663 0.15056 1.17434 0.81398 0.75258 0.39202 0.89254 0.89783 0.81438 -0.12839 -0.26017 0.14998 1.17436 0.81393 0.74774 0.60519 0.88563 0.94179 0.78971 0.17357 0.24301 0.22833 1.17437 0.81394 0.75279 0.56387 0.90184 0.92866 0.78591 0.10209 0.18769 0.19582 1.17420 0.81404 0.74484 0.38255 0.90373 0.87081 0.88204 -0.06139 -0.20752 0.18951 1.17440 0.81393 0.73333 0.71507 0.93224 0.73674 0.88868 0.10940 -0.05313 0.22819 1.17438 0.81390 0.76387 0.34165 0.84395 0.91410 0.81004 -0.01403 -0.15900 0.12272 1.17459 0.81360 0.78410 0.35368 0.86121 0.85368 0.81712 0.21641 0.21836 0.20576 0.50392 0.22954 0.51453 0.26384 0.51442 0.25031 0.51613 0.27970 0.50992 0.27357 0.51080 0.28439 0.50920 0.25889 0.51223 0.27486 0.50943 0.26317 0.50996 0.27643 0.50966 0.27335 0.51225 0.26155 0.51062 0.28200 0.51361 0.22803 0.50354 0.18580 0.45937 0.17874 0.48612 0.18818 0.48830 0.16548 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 Cl O N N 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 -0.067895 -0.475996 -0.406159 -0.664112 -0.034300 0.263986 -0.429454 -0.202784 -0.713717 -0.680519 -0.686091 0.500898 -0.603248 -0.406998 0.307182 -0.278841 0.388423 -0.298518 0.266542 0.221628 0.235270 0.204171 0.216511 0.204810 0.231908 0.212912 0.227396 0.213608 0.216991 0.226202 0.207378 0.258361 0.310655 0.361893 0.325695 0.346213 0.00000 1.72742979e+00 1.16180251e-01 6.35971875e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3907 0.2953 1.6165 4.6881 -103.3808 -119.1947 -124.8776 -18.6619 5.6522 7.4794 12.4369 -3.3770 -9.0599 -18.6619 5.6522 7.4794 58.3891 -78.6887 15.2403 41.1785 57.3473 -1.8078 11.2298 -23.3960 -11.1433 -22.1020 -7182.8994 -1799.5417 -801.6300 -170.7582 18.8459 188.3854 230.9506 -44.8711 213.5109 -1665.4788 -1445.7156 -439.7812 207.6693 13.8666 84.2645 0 -1204.6432706 5.683E-9 3.741E-5 9.2465353,-2.5107144,-6.7358209,-13.8746572,4.2022588,5.5607282 C01 [X(C13H18Cl1N3O1)] 1.7274298 0.1161803 0.6359719 @ -0.000004366 0.000049365 -0.000014523 -0.000047960 0.000102936 -0.000103053 0.000126541 0.000057012 0.000031860 -0.000031326 0.000001185 -0.000001863 0.000051897 0.000033830 -0.000011267 -0.000002869 -0.000050800 0.000027057 -0.000075787 0.000030576 -0.000042525 0.000117121 -0.000114441 0.000074842 -0.000030263 -0.000011704 0.000011296 -0.000006260 -0.000025028 -0.000012950 -0.000003260 0.000005935 -0.000015747 -0.000051307 -0.000037164 -0.000011057 -0.000004186 0.000019019 0.000004361 0.000035120 0.000067920 -0.000008377 0.000036283 0.000016652 0.000008253 -0.000038845 -0.000095626 0.000037658 0.000042247 0.000008184 -0.000016574 -0.000073031 -0.000041822 0.000006714 0.000001257 -0.000026459 -0.000018881 0.000001226 -0.000004603 0.000014005 -0.000001700 0.000005225 -0.000000016 -0.000005991 0.000035245 -0.000016567 0.000004279 0.000005138 0.000000024 0.000003450 0.000004062 0.000003819 0.000007918 0.000002416 -0.000004520 -0.000002008 0.000011983 -0.000000871 -0.000000161 0.000008168 -0.000003091 0.000003804 0.000016216 0.000004044 0.000004413 0.000005900 0.000009703 -0.000006349 0.000007898 0.000006523 0.000004610 0.000005908 0.000007614 0.000012203 -0.000005673 -0.000000638 -0.000000810 -0.000018451 -0.000020946 -0.000077404 -0.000068132 0.000064023 0.000007756 0.000000475 -0.000005471 0.000003758 -0.000001345 -0.000002860 249.61159999999984 AuxInfo=1/0/N:9,10,11,13,14,18,7,12,15,16,8,17,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.2,8.3,9.3,10.3,12.3,15.1/rA:36ClONNN1CCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s2s7;s6;s6;s6;s8;s12;s12;s13;s1s14;s4s15s16;s5s15;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000042005 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H18ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.61159999999984 0 1 AuxInfo=1/0/N:9,10,11,13,14,18,7,12,15,16,8,17,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.2,8.3,9.3,10.3,12.3,15.1/rA:36ClONNN1CCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s2s7;s6;s6;s6;s8;s12;s12;s13;s1s14;s4s15s16;s5s15;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31763.inp" -scrdir="/scratch/" chk=000042005-Freq.chk nprocshared=4 mem=3GB #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 000042005 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 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 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| 0.000193 0.000065 0.103200 0.027646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.078427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.9309845156 224 516 224 71 71 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 0 249.61159999999984 AuxInfo=1/0/N:9,10,11,13,14,18,7,12,15,16,8,17,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.2,8.3,9.3,10.3,12.3,15.1/rA:36ClONNN1CCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s2s7;s6;s6;s6;s8;s12;s12;s13;s1s14;s4s15s16;s5s15;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.286758 0.000000 7.191473 2.652356 0.000000 3.039977 6.436219 7.899478 0.000000 6.282159 7.320764 8.032702 3.567287 0.000000 7.938553 3.845651 1.507535 8.828572 9.097577 0.000000 6.119487 2.435242 1.484199 6.504753 6.610529 2.579729 0.000000 5.336237 1.455858 2.462562 5.786218 6.115702 3.825842 1.568276 0.000000 9.187574 4.620343 2.442639 10.210345 10.404845 1.548022 3.848335 4.849142 0.000000 7.243575 3.892148 2.493605 8.561244 9.411110 1.548302 3.143641 4.187127 2.527653 0.000000 8.583833 5.013946 2.535709 9.079892 8.971929 1.555300 3.082231 4.600947 2.538787 2.546197 0.000000 4.125912 2.441566 3.806871 4.267426 4.933763 5.000930 2.558663 1.519561 6.200488 5.098188 5.573980 0.000000 4.628331 3.742877 4.681777 3.756769 3.590498 5.877440 3.305193 2.549488 7.117241 6.154445 6.156044 1.407113 0.000000 2.795979 2.775622 4.596562 3.743920 5.455987 5.591629 3.484075 2.547504 6.808855 5.290814 6.289357 1.420320 2.433335 0.000000 4.117216 4.887673 5.990270 2.464186 2.631173 7.084233 4.564048 3.860129 8.401966 7.189472 7.278166 2.462808 1.420948 2.825202 0.000000 1.833535 4.163727 5.897235 2.455729 4.877606 6.824659 4.668677 3.828973 8.117367 6.443295 7.369368 2.438762 2.794877 1.396390 2.429736 0.000000 2.793019 5.097807 6.551930 1.379786 3.530226 7.539841 5.173036 4.406548 8.888058 7.350801 7.864039 2.887654 2.488755 2.482941 1.439954 1.425275 0.000000 5.256525 6.183758 7.040684 2.845460 1.198718 8.124707 5.605635 5.031659 9.440919 8.361608 8.125803 3.774090 2.482935 4.258064 1.432896 3.739905 2.464811 0.000000 7.954722 3.159080 1.031303 8.451988 8.218749 2.097606 2.091527 2.843814 2.519119 3.377716 2.870804 4.278226 4.983252 5.253118 6.365119 6.551643 7.089875 7.299517 0.000000 6.649031 3.396419 2.189902 6.539251 6.088016 3.125453 1.110408 2.213113 4.366135 3.925921 3.116520 2.907930 3.167297 4.047173 4.405866 5.051119 5.260360 5.210141 2.425433 0.000000 5.574853 2.778541 2.113095 6.171926 6.697394 2.673266 1.103219 2.179225 4.137485 2.716631 3.079242 2.683355 3.512393 3.225364 4.542717 4.300111 4.911471 5.657324 2.970783 1.789297 0.000000 6.138447 2.115985 2.826576 6.262233 6.075658 4.316402 2.191191 1.114905 5.128431 4.970367 5.021764 2.157848 2.729720 3.371217 4.118083 4.540199 4.904076 5.094232 2.797546 2.464382 3.081260 0.000000 9.871135 5.575326 3.421044 10.985535 11.256559 2.194372 4.728868 5.832527 1.103992 2.782445 2.787091 7.112461 8.030838 7.633726 9.266351 8.900659 9.697666 10.301688 3.573483 5.205262 4.846711 6.183715 0.000000 9.817623 5.028516 2.709453 10.590598 10.429140 2.204201 4.097236 5.071314 1.107654 3.504223 2.790004 6.488384 7.259793 7.283993 8.604003 8.598896 9.247792 9.535553 2.347627 4.400273 4.611143 5.120731 1.785499 0.000000 9.010720 4.264050 2.674786 10.266816 10.684496 2.194611 4.118862 4.802221 1.104432 2.768389 3.507202 6.194479 7.246256 6.688744 8.537559 8.044063 8.931054 9.664270 2.780019 4.824081 4.434550 5.077681 1.792587 1.793354 0.000000 6.433785 3.850395 2.816857 7.679957 8.670560 2.216195 2.908272 3.956673 3.509884 1.104842 2.804173 4.567850 5.564347 4.643705 6.458203 5.663574 6.533779 7.623749 3.803787 3.641496 2.133830 4.879424 3.799395 4.381931 3.798782 0.000000 6.977327 3.435037 2.711193 8.590837 9.689650 2.194018 3.446268 4.106790 2.777733 1.104258 3.511930 5.058567 6.273232 5.097459 7.314494 6.311818 7.365826 8.581993 3.575163 4.410657 3.118541 4.899088 3.144298 3.796699 2.559887 1.788228 0.000000 8.066562 4.972988 3.453415 9.455744 10.340767 2.187348 4.168505 5.285642 2.760319 1.104809 2.798081 6.162649 7.183634 6.297195 8.172917 7.385363 8.295716 9.316100 4.226904 4.841576 3.692925 6.049980 2.556189 3.784745 3.103338 1.780703 1.793848 0.000000 9.281659 5.907967 3.493647 9.905395 9.910126 2.205029 4.113300 5.620154 2.808619 2.789843 1.105485 6.553609 7.167278 7.151764 8.228682 8.194672 8.734568 9.076470 3.845849 4.189186 3.951709 6.094885 2.602822 3.166824 3.822103 3.127743 3.812850 2.586719 0.000000 7.927453 4.970222 2.816117 8.239043 8.137212 2.209930 2.792774 4.356238 3.511399 2.816111 1.105320 5.063600 5.519708 5.749266 6.518592 6.693889 7.087415 7.315634 3.304696 2.667130 2.558449 4.880076 3.812828 3.803226 4.370056 2.622512 3.822987 3.183346 1.785081 0.000000 9.261406 5.409232 2.802999 9.507325 8.998365 2.206552 3.391403 4.846620 2.775802 3.515450 1.106563 5.900853 6.325102 6.809332 7.513091 7.902583 8.271786 8.235620 2.734659 3.160692 3.689178 5.028670 3.118828 2.567809 3.795030 3.833689 4.369203 3.804821 1.789453 1.791444 0.000000 5.723680 4.139218 4.627560 4.628349 3.564617 5.869439 3.335501 2.773434 7.026004 6.410278 6.008124 2.179012 1.095765 3.435050 2.167431 3.890324 3.467666 2.690465 4.719121 2.898969 3.795397 2.579800 7.966740 7.003584 7.238856 5.926695 6.617752 7.426885 7.062627 5.425463 5.985914 0.000000 2.942524 2.372239 4.433507 4.631909 6.548941 5.315034 3.611637 2.727360 6.421319 4.815708 6.222916 2.166491 3.416514 1.093336 3.918168 2.177882 3.474561 5.350977 5.174923 4.413478 3.283155 3.652433 7.203603 7.010329 6.168949 4.263595 4.434443 5.793570 7.010491 5.813781 6.839761 4.330876 0.000000 6.109195 1.014393 1.930351 7.299563 8.035277 3.013020 2.280791 1.941226 3.638248 3.170542 4.325429 3.214162 4.449340 3.632833 5.671630 5.028028 5.951906 6.924652 2.469588 3.308493 2.685426 2.490959 4.596964 4.086301 3.249766 3.377152 2.694830 4.221811 5.167160 4.470054 4.725805 4.704631 3.170038 0.000000 2.563423 6.813515 8.419890 1.017614 4.550124 9.281315 7.079820 6.346773 10.656854 8.856848 9.606504 4.850113 4.567454 4.054595 3.380519 2.663023 2.081127 3.862999 9.045422 7.230438 6.648929 6.915466 11.393688 11.120141 10.657634 7.952737 8.818754 9.711194 10.379466 8.775183 10.120392 5.513535 4.771927 7.684801 0.000000 4.051744 7.164487 8.478942 1.017864 2.913072 9.432155 7.041230 6.371802 10.827185 9.273373 9.566396 4.869107 4.092214 4.569878 2.681216 3.376495 2.091316 2.509300 8.960641 6.928888 6.774605 6.733335 11.614323 11.135229 10.944096 8.388868 9.373152 10.167378 10.408883 8.688612 9.914114 4.789298 5.526827 8.014220 1.759109 0.000000 C13H18ClN3O 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 0 249.61159999999984 AuxInfo=1/0/N:9,10,11,13,14,18,7,12,15,16,8,17,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.2,8.3,9.3,10.3,12.3,15.1/rA:36ClONNN1CCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s2s7;s6;s6;s6;s8;s12;s12;s13;s1s14;s4s15s16;s5s15;s3;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5911798 0.1656346 0.1426283 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= 11026 NPrTT= 55046 LenC2= 9485 LenP2D= 30128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.40D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 212 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1204.28152967160 -1203.82614748471 0.455382186889 -1204.37489419560 -0.548746710890 -1204.61822684247 -0.243332646865 -1204.62520546842 -0.006978625952 -1204.64073308770 -0.015527619279 -1204.64268324088 -0.001950153179 -1204.64313014952 -0.000446908637 -1204.64319339680 -0.000063247286 -1204.64319783637 -0.000004439571 -1204.64321027177 -0.000012435396 -1204.64321018028 0.000000091493 -1204.64321059730 -0.000000417021 -1204.64321074574 -0.000000148445 -1204.64321077321 -0.000000027471 -1204.64321077614 -0.000000002924 -1204.64321077647 -0.000000000337 -1204.64321077656 -0.000000000090 -1204.64321077652 0.000000000039 -1204.64321078 19 1.199530148058e+03 -5.579955170494e+03 1.798850827144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 25200 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238474. 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= 25200 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= 1.09D-14 1.00D-09 XBig12= 4.24D+02 1.26D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.41D+02 2.72D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 7.71D-01 9.72D-02. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 7.38D-04 3.74D-03. 67 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.47D-07 3.70D-05. 6 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.18D-11 4.53D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.55D-15 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.689 -10.278 197.429 21.017 1.687 114.841 377.722 -28.966 402.075 62.710 3.003 192.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2377.100S Mon May 8 21:11:10 2017 -100.71464 -18.74244 -14.02896 -14.01938 -14.00751 -9.98566 -9.97209 -9.95807 -9.95700 -9.95294 -9.95205 -9.93587 -9.92843 -9.92320 -9.92288 -9.89709 -9.89513 -9.89264 -9.19357 -7.01911 -7.00569 -7.00542 -0.92289 -0.87528 -0.84092 -0.83902 -0.80276 -0.77684 -0.72845 -0.71241 -0.68788 -0.64760 -0.63081 -0.62957 -0.60436 -0.58210 -0.54083 -0.51509 -0.50880 -0.49761 -0.46639 -0.45326 -0.44157 -0.43211 -0.42408 -0.41232 -0.40468 -0.40011 -0.39646 -0.38779 -0.38148 -0.35848 -0.35514 -0.34476 -0.33842 -0.33613 -0.33116 -0.32863 -0.32316 -0.30692 -0.30645 -0.30192 -0.29876 -0.29474 -0.28711 -0.28363 -0.27279 -0.23258 -0.21439 -0.20457 -0.18924 -0.07883 -0.04007 -0.03540 -0.01140 0.02476 0.04137 0.05606 0.07512 0.07817 0.08629 0.09074 0.09908 0.10331 0.10423 0.10825 0.11266 0.11513 0.12225 0.14210 0.14467 0.14676 0.15149 0.15735 0.16364 0.17090 0.18090 0.18412 0.19250 0.19362 0.20039 0.20190 0.21216 0.22092 0.23066 0.24006 0.24741 0.25753 0.26080 0.26755 0.27156 0.27505 0.27975 0.28381 0.29440 0.30123 0.30856 0.31108 0.32104 0.33173 0.34488 0.35314 0.35773 0.36249 0.37192 0.37350 0.38057 0.38791 0.38965 0.39809 0.40517 0.40740 0.41375 0.41870 0.42139 0.44790 0.46503 0.47538 0.48574 0.48960 0.49081 0.49967 0.52075 0.52503 0.53616 0.54134 0.55601 0.57697 0.60911 0.61289 0.63017 0.64342 0.64823 0.65487 0.67232 0.69113 0.70207 0.72256 0.73614 0.75717 0.77188 0.80418 0.81476 0.82145 0.84456 0.86562 0.87324 0.90544 0.91553 0.93829 0.94240 0.96571 0.98002 0.98790 0.99207 1.01367 1.02839 1.03215 1.04107 1.06513 1.07003 1.07701 1.09458 1.10094 1.11857 1.12007 1.13229 1.13657 1.14512 1.17875 1.18986 1.23222 1.25046 1.27396 1.29819 1.32193 1.33341 1.36858 1.39588 1.45504 1.51891 1.75927 5.86767 5.90282 5.91729 8.82029 22.27736 22.48001 22.52840 22.55037 22.58773 22.61577 22.62523 22.63033 22.63928 22.64125 22.67474 22.71489 22.77950 31.47714 31.48828 31.50032 41.55226 217.72388 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 Cl O N N 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 -0.067896 -0.475984 -0.406293 -0.664116 -0.034334 0.264534 -0.429512 -0.202822 -0.713878 -0.680612 -0.686165 0.500669 -0.603246 -0.406777 0.307206 -0.278814 0.388426 -0.298482 0.266533 0.221659 0.235292 0.204205 0.216509 0.204794 0.231914 0.212916 0.227388 0.213603 0.216984 0.226179 0.207349 0.258350 0.310610 0.361911 0.325682 0.346216 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 Cl O N N N C C C C C C C C C C C C C -0.067896 -0.114072 -0.139761 0.007782 -0.034334 0.264534 0.027439 0.001383 -0.060660 -0.026705 -0.035653 0.500669 -0.344895 -0.096167 0.307206 -0.278814 0.388426 -0.298482 0.00000 1.71477476e+00 -1.20703896e-01 -6.68688123e-01 2.34689390e+02 -1.02784755e+01 1.97428582e+02 2.10165101e+01 1.68742127e+00 1.14841132e+02 -14.2393 -6.9046 -3.2888 -0.0007 0.0004 0.0006 9.4964 25.3284 33.3541 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 5.7088 25.1270 33.2358 56.2669 92.5964 95.8788 118.4188 140.8727 162.8917 180.8164 198.1254 218.2666 236.7147 250.3700 255.1832 265.7851 307.5582 333.5695 338.6908 360.7495 383.4246 408.5131 411.1125 425.0813 442.3890 465.8711 467.1362 489.9290 493.4530 525.8642 563.3851 580.5341 617.9270 639.3925 677.0382 742.4823 751.2962 796.9541 803.4566 813.5819 862.5358 887.8105 900.8516 906.3054 923.6395 931.7906 939.7302 958.2806 1005.1320 1018.8454 1041.7829 1048.8281 1062.0774 1084.9802 1125.2604 1170.8127 1210.9318 1226.4312 1236.6739 1239.6382 1270.5376 1273.2711 1301.5558 1314.1865 1323.4668 1374.3748 1376.2382 1387.3961 1399.6240 1404.7954 1417.1284 1438.8220 1450.4360 1458.4050 1461.5960 1467.9093 1481.3683 1485.9529 1492.4634 1504.3436 1550.0483 1613.6431 1642.3052 2156.9064 2907.0629 2956.1287 2970.9999 2974.9220 2986.0712 3065.0250 3069.6357 3072.3740 3073.4301 3081.5893 3087.8090 3095.3946 3140.7757 3169.7922 3175.5858 3414.0361 3535.1034 3678.4688 5.0171 2.9658 3.9647 4.2419 7.7872 3.3064 7.0966 4.7802 1.7594 3.4102 3.9362 2.0663 1.1653 2.5123 1.1387 4.9759 4.9205 2.9437 3.0060 3.5146 7.3358 4.7884 3.4895 3.0292 2.2443 5.3971 1.0653 2.2356 1.4432 3.3257 5.4454 4.9022 3.8509 2.7463 1.9910 3.2620 5.1840 3.7530 4.7484 1.2579 2.9200 2.3292 1.5558 1.7965 1.5993 1.3367 1.2120 3.3498 1.6640 1.4105 2.8747 1.7894 2.3235 3.5415 1.9381 1.3656 2.4677 2.6007 2.2509 1.5913 1.3203 1.9620 1.2601 2.4732 1.3757 1.2092 1.2310 3.2505 1.2088 2.3117 3.4483 1.2018 1.0657 1.0597 1.0509 1.0655 1.0604 1.0959 1.0590 4.2140 6.8778 1.9057 2.2964 12.6133 1.0831 1.0673 1.0361 1.0368 1.0361 1.0987 1.0961 1.0976 1.0989 1.0980 1.1005 1.0996 1.0923 1.0634 1.0916 1.0738 1.0449 1.1047 0.0001 0.0011 0.0026 0.0079 0.0393 0.0179 0.0586 0.0559 0.0275 0.0657 0.0910 0.0580 0.0385 0.0928 0.0437 0.2071 0.2742 0.1930 0.2032 0.2695 0.6354 0.4708 0.3475 0.3225 0.2588 0.6901 0.1370 0.3162 0.2071 0.5419 1.0183 0.9734 0.8663 0.6615 0.5377 1.0595 1.7240 1.4044 1.8060 0.4906 1.2799 1.0817 0.7439 0.8694 0.8039 0.6838 0.6306 1.8124 0.9905 0.8627 1.8382 1.1598 1.5442 2.4563 1.4459 1.1029 2.1320 2.3048 2.0282 1.4407 1.2557 1.8741 1.2578 2.5167 1.4197 1.3457 1.3737 3.6864 1.3951 2.6878 4.0802 1.4658 1.3209 1.3280 1.3227 1.3527 1.3710 1.4257 1.3899 5.6188 9.7362 2.9237 3.6493 34.5733 5.3931 5.4949 5.3881 5.4061 5.4432 6.0812 6.0851 6.1045 6.1157 6.1432 6.1825 6.2077 6.3482 6.2950 6.4858 7.3741 7.6938 8.8066 0.8806 0.3384 0.2761 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