Gaussian 09 GINC-KIMIK2066 CBGUSER 000019099 EM64L-G09RevD.01 24-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 224.17329999999987 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,4,5,6,7,8,9,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s6;s7;s8;s9;s1s2s3;s10;s11;s12s15;s13s16;s4;s4;s5;s5;s10;s11;s12;s13;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24415.inp" -scrdir="/scratch/" chk=000019099.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 000019099 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 15 15 16 16 17 18 14 8 9 14 14 31 32 5 6 19 20 7 21 22 8 10 9 11 12 13 15 23 16 24 17 25 18 26 17 27 18 28 29 30 1.2346 1.4459 1.4293 1.4184 1.3859 1.0149 1.0129 1.5193 1.5154 1.099 1.0984 1.4985 1.0972 1.097 1.4147 1.4158 1.4006 1.4021 1.4144 1.4051 1.3911 1.0891 1.3945 1.0871 1.3957 1.0879 1.3944 1.0875 1.3837 1.0854 1.3919 1.086 1.0859 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 14 14 31 5 5 5 6 6 19 4 4 4 7 7 21 4 4 8 5 5 9 2 2 6 2 2 7 6 6 15 7 7 16 8 8 17 9 9 18 1 1 2 10 10 17 11 11 18 12 12 15 13 13 16 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 14 14 31 32 32 6 19 20 19 20 20 7 21 22 21 22 22 8 10 10 9 11 11 6 12 12 7 13 13 15 23 23 16 24 24 17 25 25 18 26 26 2 3 3 17 27 27 18 28 28 15 29 29 16 30 30 115.6956 121.2399 122.3647 120.0875 123.9851 115.7001 117.8211 109.0992 107.0414 107.6484 107.8184 106.9258 109.4503 111.4883 109.3407 110.1968 110.2974 106.02 126.956 114.1288 118.8855 119.5925 120.7552 119.6521 124.5237 117.6429 117.7988 120.8813 119.6602 119.4497 121.9945 119.7618 118.2408 120.4761 120.4174 119.1065 122.2134 120.9757 116.7366 120.4795 120.6667 118.8471 125.0994 119.1736 115.5748 119.327 120.265 120.4078 119.9771 119.9845 120.0383 119.7784 120.0052 120.2098 119.9647 119.9996 120.0356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 9 9 14 14 8 8 14 14 8 8 9 9 31 31 32 32 6 6 6 19 19 19 20 20 20 5 5 19 19 20 20 4 4 21 21 22 22 4 4 10 10 4 4 8 8 5 5 11 11 5 5 9 9 2 2 6 6 2 2 7 7 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 6 12 6 12 7 13 7 13 1 3 1 3 1 2 1 2 7 21 22 7 21 22 7 21 22 8 10 8 10 8 10 9 11 9 11 9 11 2 12 2 12 15 23 15 23 2 13 2 13 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 12 29 12 29 13 30 13 30 -46.3995 131.4104 142.9686 -39.2215 66.9271 -114.1587 -122.5568 56.3573 -4.5401 -179.9973 -174.5397 10.0032 3.4447 179.1885 -170.835 4.9088 61.9765 -60.199 -177.1035 -61.0822 176.7424 59.8379 -176.4469 61.3776 -55.5268 -6.0755 171.9025 117.7134 -64.3087 -127.2521 50.7258 -71.5724 108.2668 51.3731 -128.7877 168.0899 -12.0709 -4.6313 177.5619 177.4763 -0.3305 -177.5952 1.7707 0.5595 179.9253 -0.8951 -179.8115 179.2639 0.3476 179.9421 -0.0847 -0.2189 179.7543 -178.0638 -1.3009 -0.1035 176.6594 -179.2476 1.7139 -0.3178 -179.3563 -0.3349 179.833 -179.71 0.4579 0.0541 179.9756 -179.9194 0.0021 0.3331 179.4022 -176.5594 2.5097 0.1542 -179.7012 179.21 -0.6454 -0.112 -179.1792 179.7199 0.6526 -0.0211 179.8342 -179.9426 -0.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8663 LenP2D= 29124. 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 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00486 0.00889 0.01277 0.01342 0.01454 0.01555 0.01665 0.01749 0.01860 0.01884 0.01920 0.02026 0.02036 0.02058 0.02090 0.02104 0.02115 0.02168 0.02175 0.02183 0.02215 0.02244 0.02262 0.03004 0.03502 0.05323 0.05498 0.05555 0.06494 0.09072 0.09248 0.10196 0.12143 0.14084 0.15848 0.15971 0.15999 0.15999 0.16000 0.16000 0.16004 0.16005 0.16035 0.16228 0.21241 0.21763 0.21980 0.22010 0.22644 0.22776 0.23715 0.24070 0.24673 0.24937 0.28380 0.30053 0.30326 0.31768 0.33490 0.33877 0.34007 0.34022 0.34238 0.34965 0.35113 0.35186 0.35225 0.35281 0.35293 0.35368 0.35536 0.38530 0.39602 0.40157 0.40748 0.41513 0.41649 0.43069 0.44658 0.45071 0.45364 0.45454 0.45883 0.46030 0.46408 0.46761 0.47543 0.49117 0.50479 0.85718 RFO step: Lambda=-6.84051570D-07. 1 2 3 0.00144247 0.00000128 0.00000000 0.00000254 0.00000237 0.00000237 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.39249 2.74368 2.73803 2.68543 2.63110 1.92088 1.92285 2.92964 2.89693 2.09633 2.09373 2.86038 2.09124 2.08881 2.69298 2.68727 2.68420 2.67422 2.68262 2.67329 2.65949 2.07450 2.67211 2.07205 2.65833 2.06497 2.67059 2.06974 2.67253 2.07010 2.67342 2.07032 2.06974 2.06999 2.06842 2.09668 2.11772 2.02969 2.15378 2.09950 2.06068 1.88771 1.88740 1.89098 1.87605 1.85040 1.94236 1.90468 1.89395 1.92227 1.92358 1.87550 2.20762 2.02371 2.05179 2.06209 2.15020 2.06980 2.13204 2.05371 2.09724 2.07048 2.10248 2.11019 2.13582 2.06325 2.08398 2.10902 2.08114 2.09302 2.11246 2.06957 2.10102 2.09170 2.08068 2.11075 2.15036 2.12378 2.00894 2.08216 2.09755 2.10345 2.09499 2.09451 2.09367 2.08646 2.09238 2.10433 2.09057 2.09367 2.09887 -0.88161 2.23872 2.23116 -0.93170 1.24640 -1.88657 -1.86600 1.28421 0.04745 -3.07865 -3.12381 0.03329 0.00914 3.13549 -3.10969 0.01666 1.09125 -1.03373 -3.07247 -1.06223 3.09597 1.05723 -3.05887 1.09934 -0.93940 -0.10174 3.02741 2.05011 -1.10393 -2.24056 0.88859 -1.21883 1.87174 0.89589 -2.29672 2.96226 -0.23035 -0.06324 3.10013 3.09097 -0.02884 -3.10383 0.01979 0.02648 -3.13309 -0.04356 3.08937 -3.13654 -0.00361 -3.09825 0.04684 -0.00789 3.13721 -3.11168 0.04767 0.00909 -3.11475 -3.13780 0.01472 0.01261 -3.11806 -0.00360 3.13098 -3.12701 0.00757 0.01036 -3.13715 -3.13476 0.00091 0.01452 -3.13379 3.13804 -0.01027 -0.01011 -3.13952 3.12037 -0.00904 -0.01721 3.13114 3.13142 -0.00341 -0.00123 3.12814 -3.13691 -0.00754 0.00008 0.00009 -0.00005 0.00008 -0.00011 0.00002 0.00005 0.00003 0.00007 0.00005 0.00001 0.00005 0.00003 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 0.00005 0.00003 0.00002 -0.00001 0.00003 0.00003 0.00010 0.00002 0.00009 0.00002 0.00002 0.00002 0.00010 0.00016 -0.00026 -0.00004 0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00018 0.00015 -0.00033 -0.00005 0.00001 0.00004 -0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00005 -0.00006 -0.00023 -0.00003 -0.00003 -0.00001 -0.00005 -0.00010 -0.00006 -0.00004 -0.00005 -0.00007 -0.00008 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00008 -0.00006 -0.00002 -0.00007 -0.00004 -0.00002 -0.00002 -0.00005 -0.00006 -0.00012 -0.00006 -0.00012 -0.00004 -0.00003 -0.00004 -0.00001 0.00024 -0.00021 0.00003 -0.00015 0.00015 0.00004 0.00012 -0.00014 -0.00008 0.00002 0.00004 0.00001 -0.00008 0.00000 0.00002 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00006 0.00006 -0.00001 -0.00002 0.00000 0.00003 -0.00005 0.00008 -0.00004 -0.00003 0.00004 -0.00001 -0.00001 -0.00005 0.00006 -0.00002 -0.00003 0.00005 0.00016 0.00008 -0.00020 0.00007 0.00000 -0.00007 0.00005 0.00003 -0.00009 0.00000 0.00005 -0.00005 0.00000 0.00006 -0.00006 0.00005 -0.00067 -0.00015 -0.00087 0.00006 -0.00017 0.00025 0.00002 -0.00015 -0.00067 -0.00035 -0.00087 -0.00017 0.00034 -0.00012 0.00038 -0.00022 -0.00019 -0.00015 -0.00023 -0.00021 -0.00017 -0.00027 -0.00025 -0.00021 0.00042 0.00052 0.00054 0.00064 0.00056 0.00066 -0.00002 0.00003 -0.00009 -0.00005 -0.00005 -0.00001 -0.00034 0.00040 -0.00044 0.00030 -0.00031 -0.00017 -0.00022 -0.00008 0.00004 0.00027 0.00000 0.00023 -0.00003 -0.00012 0.00001 -0.00008 0.00055 0.00032 -0.00016 -0.00039 -0.00010 -0.00011 -0.00033 -0.00034 -0.00002 0.00026 -0.00015 0.00012 -0.00015 -0.00012 -0.00006 -0.00003 -0.00009 -0.00021 0.00015 0.00002 0.00018 0.00008 0.00019 0.00009 0.00017 0.00030 -0.00010 0.00002 0.00005 0.00016 0.00002 0.00013 -0.00002 0.00018 -0.00006 0.00032 -0.00012 0.00004 0.00008 0.00015 0.00019 0.00017 0.00006 0.00015 0.00013 0.00018 -0.00007 -0.00005 -0.00002 -0.00005 0.00004 0.00006 0.00010 0.00005 0.00019 0.00010 0.00003 0.00003 0.00013 0.00013 0.00028 0.00012 0.00023 0.00009 0.00007 0.00007 0.00051 -0.00011 -0.00044 -0.00004 0.00032 -0.00022 -0.00002 -0.00043 0.00036 0.00028 -0.00009 -0.00011 -0.00017 0.00023 -0.00005 0.00009 -0.00011 0.00001 -0.00010 0.00010 0.00001 0.00000 -0.00001 -0.00001 0.00010 -0.00011 0.00003 0.00015 -0.00019 0.00005 0.00010 -0.00018 0.00008 0.00008 -0.00007 -0.00002 0.00001 0.00006 -0.00008 0.00001 0.00003 -0.00004 0.00024 0.00038 -0.00063 -0.00015 -0.00003 0.00017 -0.00009 -0.00014 0.00023 0.00000 -0.00006 0.00006 -0.00004 -0.00013 0.00017 0.00065 0.00104 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-0.00066 -0.00002 0.00016 -0.00008 0.00001 -0.00031 0.00022 0.00019 -0.00006 -0.00006 -0.00016 0.00015 -0.00005 0.00011 -0.00005 0.00001 -0.00009 0.00009 0.00001 -0.00001 0.00003 -0.00004 0.00004 -0.00006 0.00002 0.00012 -0.00019 0.00007 0.00005 -0.00009 0.00004 0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00039 0.00045 -0.00084 -0.00008 -0.00002 0.00010 -0.00004 -0.00011 0.00014 0.00000 -0.00001 0.00001 -0.00004 -0.00007 0.00010 0.00070 0.00037 -0.00088 -0.00120 -0.00003 -0.00086 0.00155 0.00072 -0.00007 -0.00034 -0.00167 -0.00194 0.00050 0.00076 -0.00209 -0.00182 0.00148 0.00135 0.00128 0.00147 0.00134 0.00127 0.00159 0.00146 0.00139 -0.00215 -0.00136 -0.00238 -0.00160 -0.00239 -0.00161 0.00058 0.00026 0.00074 0.00042 0.00079 0.00046 0.00072 0.00105 -0.00008 0.00026 -0.00077 -0.00052 -0.00006 0.00019 -0.00091 -0.00008 -0.00060 0.00023 0.00021 0.00025 -0.00011 -0.00007 0.00007 0.00010 -0.00025 -0.00022 0.00058 0.00091 -0.00026 0.00007 -0.00016 -0.00008 -0.00040 -0.00032 0.00003 0.00027 -0.00001 0.00023 0.00003 0.00028 0.00000 0.00025 0.00018 0.00015 -0.00016 -0.00019 0.00017 -0.00008 0.00009 -0.00016 -0.00006 -0.00003 -0.00030 -0.00027 2.39249 2.74380 2.73791 2.68552 2.63094 1.92090 1.92292 2.92974 2.89701 2.09645 2.09374 2.86049 2.09130 2.08891 2.69293 2.68724 2.68419 2.67417 2.68263 2.67327 2.65954 2.07453 2.67223 2.07210 2.65833 2.06498 2.67068 2.06981 2.67269 2.07015 2.67352 2.07036 2.06978 2.07002 2.06892 2.09680 2.11706 2.02966 2.15393 2.09941 2.06069 1.88740 1.88762 1.89118 1.87598 1.85034 1.94220 1.90483 1.89391 1.92238 1.92352 1.87551 2.20753 2.02380 2.05180 2.06207 2.15024 2.06977 2.13208 2.05365 2.09725 2.07060 2.10229 2.11026 2.13587 2.06316 2.08402 2.10906 2.08112 2.09300 2.11247 2.06958 2.10099 2.09170 2.08068 2.11075 2.15076 2.12423 2.00810 2.08208 2.09753 2.10355 2.09495 2.09440 2.09382 2.08645 2.09237 2.10434 2.09054 2.09361 2.09898 -0.88091 2.23910 2.23028 -0.93290 1.24637 -1.88743 -1.86445 1.28493 0.04738 -3.07899 -3.12547 0.03135 0.00964 3.13626 -3.11178 0.01484 1.09274 -1.03238 -3.07119 -1.06076 3.09731 1.05850 -3.05728 1.10079 -0.93801 -0.10388 3.02605 2.04772 -1.10553 -2.24295 0.88698 -1.21825 1.87200 0.89663 -2.29630 2.96304 -0.22989 -0.06253 3.10118 3.09089 -0.02859 -3.10460 0.01926 0.02642 -3.13290 -0.04447 3.08929 -3.13714 -0.00338 -3.09804 0.04710 -0.00800 3.13713 -3.11161 0.04776 0.00884 -3.11497 -3.13722 0.01563 0.01235 -3.11799 -0.00376 3.13090 -3.12741 0.00725 0.01039 -3.13688 -3.13477 0.00115 0.01455 -3.13351 3.13804 -0.01001 -0.00993 -3.13937 3.12021 -0.00923 -0.01704 3.13106 3.13151 -0.00357 -0.00129 3.12811 -3.13721 -0.00781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000334 0.000047 0.008590 0.001442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.024893e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 15 15 16 16 17 18 14 8 9 14 14 31 32 5 6 19 20 7 21 22 8 10 9 11 12 13 15 23 16 24 17 25 18 26 17 27 18 28 29 30 1.2661 1.4519 1.4489 1.4211 1.3923 1.0165 1.0175 1.5503 1.533 1.1093 1.108 1.5136 1.1066 1.1054 1.4251 1.422 1.4204 1.4151 1.4196 1.4146 1.4073 1.0978 1.414 1.0965 1.4067 1.0927 1.4132 1.0953 1.4142 1.0954 1.4147 1.0956 1.0953 1.0954 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 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 8 8 9 14 14 31 5 5 5 6 6 19 4 4 4 7 7 21 4 4 8 5 5 9 2 2 6 2 2 7 6 6 15 7 7 16 8 8 17 9 9 18 1 1 2 10 10 17 11 11 18 12 12 15 13 13 16 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 14 14 31 32 32 6 19 20 19 20 20 7 21 22 21 22 22 8 10 10 9 11 11 6 12 12 7 13 13 15 23 23 16 24 24 17 25 25 18 26 26 2 3 3 17 27 27 18 28 28 15 29 29 16 30 30 118.5117 120.1307 121.3364 116.2926 123.4023 120.2922 118.0683 108.1577 108.1403 108.3452 107.4895 106.0203 111.2889 109.13 108.5156 110.1378 110.2129 107.4585 126.4874 115.9503 117.5587 118.1488 123.1975 118.591 122.157 117.669 120.1628 118.6297 120.4633 120.9051 122.3734 118.2153 119.4033 120.8378 119.2406 119.9213 121.0351 118.5776 120.3794 119.8457 119.2145 120.9368 123.2066 121.6836 115.1037 119.2988 120.181 120.519 120.0338 120.0066 119.9587 119.5451 119.8846 120.5692 119.7811 119.9586 120.2566 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 9 9 14 14 8 8 14 14 8 8 9 9 31 31 32 32 6 6 6 19 19 19 20 20 20 5 5 19 19 20 20 4 4 21 21 22 22 4 4 10 10 4 4 8 8 5 5 11 11 5 5 9 9 2 2 6 6 2 2 7 7 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 6 12 6 12 7 13 7 13 1 3 1 3 1 2 1 2 7 21 22 7 21 22 7 21 22 8 10 8 10 8 10 9 11 9 11 9 11 2 12 2 12 15 23 15 23 2 13 2 13 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 12 29 12 29 13 30 13 -50.5123 128.2694 127.836 -53.3823 71.4135 -108.0927 -106.914 73.5798 2.7184 -176.3935 -178.9808 1.9072 0.5237 179.6506 -178.1722 0.9546 62.5241 -59.2284 -176.0395 -60.8615 177.386 60.5749 -175.2603 62.9873 -53.8239 -5.8291 173.458 117.4625 -63.2504 -128.3746 50.9125 -69.8341 107.2429 51.3307 -131.5923 169.7248 -13.1982 -3.6235 177.6244 177.0995 -1.6526 -177.8365 1.1336 1.517 -179.5129 -2.496 177.0079 -179.7105 -0.2066 -177.5167 2.684 -0.4519 179.7488 -178.2862 2.7311 0.521 -178.4618 -179.7824 0.8433 0.7228 -178.6515 -0.2061 179.3919 -179.1643 0.4336 0.5934 -179.7455 -179.6086 0.0524 0.8319 -179.5528 179.7964 -0.5883 -0.5792 -179.881 178.7841 -0.5178 -0.9863 179.4011 179.4172 -0.1955 -0.0705 179.2292 -179.7317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,4,5,6,7,8,9,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s6;s7;s8;s9;s1s2s3;s10;s11;s12s15;s13s16;s4;s4;s5;s5;s10;s11;s12;s13;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355872 0.000000 2.261220 2.372725 0.000000 5.049292 3.146726 5.230299 0.000000 4.823756 2.875302 4.421438 1.519344 0.000000 4.159110 2.531892 4.852727 1.515369 2.598814 0.000000 4.688053 2.461630 3.804783 2.463757 1.498484 3.072769 0.000000 2.888448 1.445922 3.719682 2.622061 3.085112 1.414654 3.101010 0.000000 3.643856 1.429288 2.790369 3.114725 2.506018 3.028001 1.400628 2.434277 0.000000 5.064565 3.797568 6.111293 2.460667 3.843303 1.415792 4.407350 2.437358 4.366805 0.000000 5.949025 3.738333 4.729885 3.462965 2.521891 4.268436 1.402051 4.399710 2.422926 5.487640 0.000000 2.853108 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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 1.13244 0.85926 0.96898 0.83869 1.13678 1.18725 1.08755 0.28864 0.35991 0.39147 1.15906 0.83111 0.80334 0.78114 0.95439 0.97062 1.19442 0.07486 0.13356 0.43619 1.15906 0.83135 0.82035 0.72622 0.96855 0.99869 1.19383 0.17685 0.25042 0.53079 1.17421 0.81414 0.72528 0.63484 0.88573 0.89895 0.91307 0.11099 0.18246 0.17841 1.17417 0.81413 0.71845 0.69471 0.89109 0.92576 0.89515 0.14686 0.20701 0.15018 1.17435 0.81386 0.75496 0.39047 0.89457 0.89535 0.80805 -0.04063 -0.12207 0.12851 1.17435 0.81378 0.75801 0.36804 0.88701 0.87364 0.84622 -0.04156 -0.04419 -0.04709 1.17434 0.81385 0.75613 0.36961 0.82841 0.90493 0.84915 0.00124 -0.03642 0.14241 1.17430 0.81384 0.75580 0.37058 0.82438 0.88830 0.89050 0.02687 0.04541 0.02927 1.17434 0.81403 0.75129 0.53532 0.89539 0.92389 0.81453 0.02520 0.20080 0.21522 1.17435 0.81400 0.75242 0.54755 0.88510 0.88569 0.86408 0.09932 0.23030 0.19231 1.17435 0.81399 0.75603 0.52216 0.89648 0.94139 0.78958 0.02488 0.18338 0.20351 1.17434 0.81397 0.75225 0.52761 0.89256 0.89536 0.84850 0.08851 0.23564 0.15116 1.17444 0.81436 0.78975 0.13573 0.87105 0.84945 0.79349 0.04667 0.16746 0.15315 1.17436 0.81410 0.75416 0.51441 0.91490 0.91786 0.80319 0.15323 0.02790 0.18825 1.17437 0.81411 0.75566 0.51644 0.90135 0.87321 0.85353 0.16909 0.09173 0.09405 1.17436 0.81410 0.75435 0.52026 0.90929 0.91548 0.81006 0.11392 0.03237 0.21587 1.17437 0.81411 0.75422 0.52425 0.89042 0.87268 0.86793 0.09749 0.06063 0.17987 0.51541 0.24475 0.51664 0.24947 0.51360 0.24702 0.51815 0.26331 0.52081 0.24437 0.52036 0.23110 0.51509 0.22195 0.51726 0.20547 0.52139 0.24602 0.52027 0.24434 0.52048 0.24534 0.51975 0.24253 0.48978 0.17204 0.49306 0.17214 -3.7786 2.1801 0.2458 4.3693 -95.4977 -100.0970 -103.4150 9.6151 3.7143 -6.5992 4.1722 -0.4271 -3.7451 9.6151 3.7143 -6.5992 -3.2922 6.5326 -0.6716 -33.5287 13.0289 29.9585 -8.5267 -5.7149 -4.8825 -11.7809 -2922.2735 -1579.4491 -628.9133 -14.8927 13.3452 119.4891 16.5225 -25.2007 -2.8681 -731.0805 -600.0168 -371.0786 -4.6968 49.6576 3.1721 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 0 224.17329999999987 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,4,5,6,7,8,9,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s6;s7;s8;s9;s1s2s3;s10;s11;s12s15;s13s16;s4;s4;s5;s5;s10;s11;s12;s13;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364943 0.000000 2.322310 2.374203 0.000000 4.826709 3.110381 5.035765 0.000000 4.569764 2.830007 4.135371 1.550299 0.000000 4.021103 2.518184 4.768928 1.532989 2.643855 0.000000 4.601496 2.467613 3.635911 2.529532 1.513650 3.165039 0.000000 2.850545 1.451891 3.719862 2.641780 3.120379 1.425065 3.183518 0.000000 3.674271 1.448901 2.765698 3.154635 2.517404 3.089411 1.420419 2.493111 0.000000 4.948756 3.788226 6.055795 2.506021 3.911962 1.422044 4.506960 2.434784 4.423857 0.000000 5.906595 3.757171 4.603202 3.554309 2.576699 4.370604 1.415137 4.484315 2.438046 5.599316 0.000000 2.933767 2.457107 4.362424 3.917968 4.535992 2.465556 4.526195 1.419581 3.611043 2.796694 5.768867 0.000000 4.421019 2.485730 3.185492 4.431582 3.830907 4.251728 2.466359 3.500785 1.414645 5.453368 2.824374 4.287353 0.000000 1.266052 1.421068 1.392318 4.227598 3.723066 3.651475 3.483769 2.489739 2.502069 4.828689 4.719052 3.037315 3.250114 0.000000 5.010967 4.286064 6.477951 3.832670 5.115350 2.479105 5.539886 2.836073 5.143321 1.407344 6.672237 2.437412 5.993928 5.143283 0.000000 6.399791 4.268776 4.863788 4.727911 3.868395 5.263466 2.460400 5.120047 2.819935 6.452201 1.414021 6.222834 2.446352 5.155581 7.357848 0.000000 4.126314 3.761883 5.744956 4.388445 5.367155 2.861021 5.547586 2.460327 4.811904 2.434888 6.746002 1.406726 5.496342 4.392280 1.414240 7.259861 0.000000 5.769941 3.776356 4.259385 5.086867 4.359389 5.215821 2.847559 4.721806 2.447095 6.390383 2.450173 5.592479 1.413217 4.553415 7.060373 1.414712 6.712470 0.000000 5.760968 3.805111 5.805187 1.109332 2.169317 2.156657 2.762835 3.314299 3.526962 2.793529 3.405246 4.503834 4.596195 5.068032 4.138101 4.508199 4.841192 5.010807 0.000000 5.278956 3.942165 5.709219 1.107952 2.168075 2.144413 3.469084 3.360809 4.161953 2.690559 4.442937 4.507428 5.489997 4.867884 4.036738 5.708673 4.782628 6.149357 1.771039 0.000000 3.854376 2.646611 3.541818 2.180028 1.106635 2.900881 2.160823 3.091438 2.756784 4.188590 3.352798 4.426903 4.126428 3.141479 5.256065 4.543620 5.349585 4.853856 3.083446 2.509959 0.000000 5.563324 3.911818 4.963027 2.171081 1.105351 3.554624 2.160808 4.202158 3.432733 4.671029 2.686526 5.612505 4.622147 4.719757 5.971474 4.094165 6.365795 4.884936 2.484598 2.439280 1.783371 0.000000 5.914178 4.678330 6.918022 2.644132 4.183561 2.168742 4.952311 3.426064 5.139779 1.097776 5.906507 3.894459 6.204275 5.754055 2.168577 6.861146 3.428639 6.992534 2.680848 2.523504 4.582099 4.720632 0.000000 6.720665 4.637144 5.459635 3.768748 2.797199 4.877073 2.172738 5.239369 3.431755 6.020953 1.096479 6.584204 3.920842 5.579802 7.219590 2.179100 7.464832 3.443068 3.489369 4.471501 3.648383 2.456047 6.144458 0.000000 2.558826 2.637286 4.029184 4.801589 5.171471 3.445210 4.967836 2.166409 3.826556 3.889285 6.176332 1.092733 4.256372 2.802998 3.432236 6.459074 2.174331 5.630409 5.416797 5.438115 4.948466 6.274004 4.987022 7.086416 0.000000 4.215196 2.699781 3.187851 5.142932 4.687394 4.662752 3.450281 3.648855 2.171009 5.752749 3.919346 4.082792 1.095260 3.200007 6.044602 3.445795 5.316168 2.188204 5.376871 6.182774 4.842994 5.571522 6.621071 5.015770 3.801076 0.000000 6.002311 5.381413 7.560388 4.680252 6.062051 3.465431 6.547916 3.931461 6.209059 2.175022 7.626704 3.434513 7.025848 6.213761 1.095448 8.315840 2.184845 8.047216 4.869572 4.738595 6.233750 6.842449 2.497047 8.114388 4.345213 7.058855 0.000000 7.477665 5.364326 5.845275 5.607634 4.752958 6.248227 3.450176 6.186494 3.915500 7.381182 2.179264 7.279812 3.439389 6.226168 8.317411 1.095568 8.275202 2.179371 5.259430 6.541309 5.475976 4.792214 7.705596 2.508850 7.519173 4.354102 9.237254 0.000000 4.643956 4.627768 6.413735 5.483243 6.438805 3.956191 6.559513 3.449215 5.714642 3.433037 7.742100 2.171135 6.257196 5.079560 2.185226 8.161163 1.095261 7.497146 5.915830 5.848174 6.373265 7.450123 4.340404 8.501917 2.505093 5.920034 2.527563 9.170079 0.000000 6.502850 4.660547 4.938425 6.137116 5.454468 6.172782 3.942929 5.591974 3.439972 7.280074 3.444194 6.301877 2.177877 5.326767 7.840701 2.182421 7.404000 1.095391 6.009528 7.212951 5.929262 5.963866 7.907564 4.349710 6.220797 2.523324 8.798761 2.513762 8.095584 0.000000 2.513049 3.288192 1.016485 5.911901 4.995840 5.614693 4.603560 4.532775 3.782095 6.849744 5.533334 5.014658 4.116282 2.055625 7.185519 5.762975 6.369360 5.136298 6.740381 6.493828 4.274781 5.767008 7.727789 6.345740 4.551403 3.994939 8.245527 6.697038 6.942701 5.722095 0.000000 3.250037 2.592600 1.017529 4.996666 3.915321 4.949885 3.141636 4.039776 2.405801 6.312387 3.868130 4.860763 2.632635 2.129265 6.872323 4.007422 6.245070 3.471482 5.629507 5.759863 3.514322 4.635321 7.105006 4.733904 4.623559 2.854804 7.967436 4.933726 6.983350 4.152531 1.764095 0.000000 0.6430835 0.3681823 0.2954810 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= 205 205 205 205 206 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8656 LenP2D= 29060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.12D-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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.372453834787 -763.281074037156 0.091379797631 -763.607499572898 -0.326425535742 -763.615268699616 -0.007769126719 -763.683007589598 -0.067738889981 -763.732171779069 -0.049164189472 -763.732801891975 -0.000630112906 -763.733212963643 -0.000411071667 -763.733241916372 -0.000028952730 -763.733246336157 -0.000004419785 -763.733460747439 -0.000214411282 -763.733461365607 -0.000000618169 -763.733461242076 0.000000123531 -763.733461590527 -0.000000348450 -763.733461616043 -0.000000025516 -763.733461616454 -0.000000000412 -763.733461616595 -0.000000000140 -763.733461616599 -0.000000000005 -763.733461617 18 7.607262298309e+02 -4.336238421957e+03 1.532655147728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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. -1.48662634e+00 8.57707342e-01 9.67193140e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041159315 -0.017698980 -0.001731138 0.007246103 0.007377278 0.001608126 -0.019011633 0.001766610 0.000534504 0.005157786 0.002003396 -0.005023686 -0.006591432 -0.002780008 -0.000727396 -0.000640177 0.005925970 -0.007156704 -0.002306171 0.006298652 -0.014188225 0.010521643 -0.008488937 0.002798073 -0.009022613 -0.010359365 0.003937511 -0.002771464 0.000124716 -0.000260318 -0.000833370 0.003962857 -0.000058904 -0.000973285 -0.009558737 0.008745932 0.003257976 -0.006257609 0.007602678 -0.028428427 0.009049671 -0.007090790 0.010198311 0.015394613 -0.000687647 -0.011341683 0.009181569 0.001257349 0.000345599 -0.014172053 0.004408075 -0.004947187 -0.006642218 0.008276380 -0.002848527 0.005631818 0.001757463 0.005253274 0.004473899 -0.002350673 0.004982022 -0.005127772 -0.002467826 -0.002822958 0.004502033 -0.001839727 -0.002503731 0.005300643 -0.002913084 0.000243438 0.004468016 -0.004751314 -0.004037449 -0.003620505 -0.003672967 0.004042320 -0.004418055 0.000984397 0.005946642 0.003759955 0.001350389 -0.005775426 0.003034113 0.001579346 0.003610924 -0.004535794 0.003081316 -0.003174277 -0.002658560 0.004997269 0.009019102 -0.001558700 -0.000486697 -0.002954646 0.005621487 0.002488288 0.041159315 0.007995249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.744812709994 -763.744853235482 -0.000040525488 -763.744852597725 0.000000637757 -763.744853500841 -0.000000903116 -763.744853534837 -0.000000033996 -763.744853550362 -0.000000015524 -763.744853551424 -0.000000001062 -763.744853551509 -0.000000000085 -763.744853551493 0.000000000015 -763.744853551 9 7.598654930595e+02 -4.316565234831e+03 1.523377072741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13250 0.85922 0.97117 0.85285 1.10231 1.17794 1.10620 0.29344 0.38139 0.40117 1.15908 0.83110 0.80003 0.79880 0.94348 0.99169 1.17313 0.09285 0.17162 0.41467 1.15908 0.83134 0.82050 0.72919 0.96117 1.02550 1.16682 0.17442 0.28520 0.49620 1.17427 0.81416 0.72321 0.65643 0.87313 0.89170 0.90524 0.11454 0.18868 0.17175 1.17422 0.81415 0.71681 0.71293 0.87659 0.92181 0.88763 0.14581 0.19922 0.15167 1.17439 0.81388 0.75535 0.40703 0.88642 0.88938 0.80345 -0.04597 -0.12295 0.11727 1.17441 0.81381 0.75845 0.39142 0.88072 0.85296 0.84657 -0.05157 -0.02912 -0.05623 1.17438 0.81386 0.75638 0.39345 0.82064 0.89726 0.84736 -0.00592 -0.04950 0.13711 1.17436 0.81386 0.75400 0.40932 0.81097 0.87246 0.89303 0.02155 0.07501 0.01691 1.17437 0.81405 0.75084 0.54923 0.88909 0.91439 0.81491 0.02706 0.19903 0.21064 1.17439 0.81403 0.75171 0.56402 0.87910 0.86857 0.86697 0.10566 0.22776 0.17835 1.17439 0.81399 0.75738 0.53162 0.89277 0.93217 0.78790 0.03381 0.18566 0.20175 1.17439 0.81400 0.75300 0.54229 0.88440 0.87386 0.85606 0.09005 0.22389 0.14146 1.17450 0.81437 0.79100 0.15071 0.86413 0.83446 0.78737 0.04258 0.16397 0.16538 1.17440 0.81414 0.75369 0.53242 0.90601 0.90072 0.80153 0.15350 0.03861 0.18505 1.17442 0.81415 0.75566 0.53307 0.89440 0.85321 0.85466 0.16625 0.11193 0.07853 1.17440 0.81415 0.75403 0.53778 0.90095 0.90072 0.80840 0.10989 0.03253 0.21621 1.17441 0.81416 0.75422 0.54032 0.88027 0.85180 0.87387 0.09233 0.07981 0.17000 0.51107 0.25644 0.51208 0.25692 0.50937 0.25366 0.51413 0.27269 0.51700 0.25455 0.51587 0.24179 0.51308 0.22501 0.51274 0.22107 0.51639 0.25699 0.51546 0.25439 0.51587 0.25559 0.51504 0.25203 0.48868 0.17324 0.48821 0.17238 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.278176 -0.376443 -0.649427 -0.513104 -0.600840 0.321742 0.418571 0.214978 0.158520 -0.343631 -0.430567 -0.311441 -0.353399 0.211535 -0.260078 -0.236269 -0.249057 -0.231188 0.232487 0.230999 0.236973 0.213178 0.228453 0.242341 0.261909 0.266192 0.226627 0.230145 0.228541 0.232931 0.338079 0.339418 0.00000 -1.54641941e+00 9.23491822e-01 1.90122016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9306 2.3473 0.4832 4.6036 -95.1298 -100.9620 -103.1317 8.9808 4.1923 -7.4852 4.6114 -1.2208 -3.3906 8.9808 4.1923 -7.4852 -4.3451 5.4019 -0.0881 -28.7182 16.7437 31.9440 -11.7288 -7.0824 -6.1240 -14.5789 -2975.4943 -1489.6272 -729.6310 -15.9261 15.9219 106.6336 -5.1869 -28.4828 -27.9753 -730.1258 -620.8888 -363.2460 -16.0275 56.5821 11.2324 0 -763.7448536 9.137E-9 5.417E-5 3.4284563,-0.9076511,-2.5208052,6.6769933,3.1168572,-5.5650613 C01 [X(C15H14N2O1)] -1.5464194 0.9234918 0.190122 @ 0.000058288 -0.000058886 -0.000002594 -0.000107155 0.000192032 0.000098523 0.000024514 0.000225325 0.000084175 0.000001448 0.000003567 -0.000028056 0.000023425 -0.000001915 -0.000021297 0.000049413 -0.000039218 -0.000048988 -0.000032888 -0.000020549 -0.000003523 0.000105522 -0.000016852 -0.000000386 -0.000027587 -0.000072885 -0.000040697 -0.000002629 -0.000070885 0.000003753 0.000028101 -0.000021019 -0.000001557 -0.000019546 -0.000014484 0.000055805 -0.000007173 -0.000036707 -0.000031311 -0.000032871 -0.000224145 -0.000135694 0.000069468 0.000087108 0.000006040 -0.000051553 0.000063002 0.000003830 -0.000055256 -0.000046374 0.000035173 0.000009436 -0.000018481 0.000007908 -0.000045107 0.000032928 0.000017401 0.000036258 0.000026488 0.000021233 0.000015325 -0.000040078 -0.000003720 -0.000011221 0.000027690 -0.000029321 -0.000018784 0.000023762 -0.000008645 0.000009514 0.000028064 -0.000036561 0.000005171 0.000009279 0.000008221 0.000007622 -0.000013267 0.000015217 0.000013474 0.000013106 0.000004131 -0.000019130 0.000019878 -0.000033849 0.000001741 -0.000029923 0.000021660 -0.000004563 -0.000009571 0.000014005 0.000022834 -0.000021510 -0.000001332 -0.000046090 0.000004519 0.000030453 224.17329999999987 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,4,5,6,7,8,9,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s6;s7;s8;s9;s1s2s3;s10;s11;s12s15;s13s16;s4;s4;s5;s5;s10;s11;s12;s13;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000019099 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,4,5,6,7,8,9,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s6;s7;s8;s9;s1s2s3;s10;s11;s12s15;s13s16;s4;s4;s5;s5;s10;s11;s12;s13;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29314.inp" -scrdir="/scratch/" chk=000019099-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 000019099 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000240 0.000058 0.008419 0.002377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.117052e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1269.5777728275 208 488 208 63 63 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 32 32 32 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 0 224.17329999999987 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,4,5,6,7,8,9,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s6;s7;s8;s9;s1s2s3;s10;s11;s12s15;s13s16;s4;s4;s5;s5;s10;s11;s12;s13;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364943 0.000000 2.322310 2.374203 0.000000 4.826708 3.110381 5.035765 0.000000 4.569764 2.830007 4.135371 1.550299 0.000000 4.021102 2.518183 4.768928 1.532989 2.643855 0.000000 4.601496 2.467613 3.635911 2.529532 1.513650 3.165039 0.000000 2.850544 1.451890 3.719862 2.641780 3.120380 1.425065 3.183518 0.000000 3.674271 1.448901 2.765698 3.154635 2.517405 3.089411 1.420419 2.493111 0.000000 4.948756 3.788226 6.055795 2.506021 3.911963 1.422044 4.506960 2.434785 4.423857 0.000000 5.906595 3.757171 4.603202 3.554310 2.576699 4.370604 1.415136 4.484315 2.438046 5.599317 0.000000 2.933767 2.457107 4.362424 3.917968 4.535993 2.465556 4.526196 1.419582 3.611043 2.796695 5.768867 0.000000 4.421020 2.485731 3.185493 4.431582 3.830907 4.251728 2.466359 3.500785 1.414645 5.453368 2.824374 4.287354 0.000000 1.266051 1.421068 1.392319 4.227598 3.723067 3.651474 3.483770 2.489738 2.502069 4.828689 4.719052 3.037314 3.250114 0.000000 5.010966 4.286064 6.477951 3.832670 5.115351 2.479106 5.539886 2.836074 5.143321 1.407344 6.672237 2.437412 5.993929 5.143283 0.000000 6.399791 4.268777 4.863789 4.727911 3.868395 5.263467 2.460400 5.120047 2.819935 6.452201 1.414021 6.222834 2.446353 5.155582 7.357849 0.000000 4.126313 3.761883 5.744956 4.388445 5.367156 2.861021 5.547586 2.460327 4.811904 2.434888 6.746002 1.406726 5.496343 4.392279 1.414240 7.259861 0.000000 5.769941 3.776357 4.259385 5.086868 4.359390 5.215822 2.847559 4.721805 2.447095 6.390383 2.450174 5.592480 1.413216 4.553415 7.060374 1.414713 6.712471 0.000000 5.760968 3.805111 5.805187 1.109332 2.169318 2.156657 2.762835 3.314299 3.526963 2.793529 3.405246 4.503835 4.596196 5.068032 4.138102 4.508199 4.841193 5.010807 0.000000 5.278956 3.942164 5.709219 1.107952 2.168075 2.144413 3.469083 3.360809 4.161953 2.690559 4.442936 4.507429 5.489997 4.867884 4.036738 5.708673 4.782628 6.149357 1.771039 0.000000 3.854376 2.646611 3.541818 2.180029 1.106636 2.900881 2.160823 3.091439 2.756784 4.188591 3.352797 4.426904 4.126429 3.141479 5.256066 4.543620 5.349586 4.853856 3.083447 2.509959 0.000000 5.563324 3.911818 4.963028 2.171081 1.105350 3.554623 2.160808 4.202158 3.432734 4.671029 2.686526 5.612505 4.622148 4.719758 5.971474 4.094165 6.365795 4.884937 2.484598 2.439279 1.783371 0.000000 5.914178 4.678329 6.918023 2.644131 4.183561 2.168742 4.952311 3.426065 5.139779 1.097776 5.906506 3.894460 6.204274 5.754055 2.168577 6.861146 3.428640 6.992534 2.680847 2.523504 4.582100 4.720631 0.000000 6.720665 4.637144 5.459635 3.768749 2.797198 4.877073 2.172738 5.239369 3.431756 6.020953 1.096480 6.584204 3.920842 5.579802 7.219591 2.179100 7.464832 3.443069 3.489369 4.471500 3.648383 2.456047 6.144458 0.000000 2.558826 2.637287 4.029184 4.801589 5.171472 3.445210 4.967837 2.166409 3.826556 3.889286 6.176332 1.092733 4.256372 2.802998 3.432236 6.459075 2.174331 5.630409 5.416797 5.438115 4.948467 6.274005 4.987023 7.086416 0.000000 4.215195 2.699782 3.187851 5.142932 4.687394 4.662752 3.450281 3.648854 2.171009 5.752749 3.919347 4.082791 1.095260 3.200007 6.044602 3.445796 5.316168 2.188205 5.376871 6.182774 4.842994 5.571522 6.621071 5.015770 3.801076 0.000000 6.002311 5.381412 7.560388 4.680251 6.062051 3.465431 6.547916 3.931461 6.209059 2.175022 7.626704 3.434512 7.025847 6.213760 1.095448 8.315840 2.184845 8.047216 4.869572 4.738596 6.233750 6.842449 2.497048 8.114388 4.345212 7.058854 0.000000 7.477665 5.364326 5.845275 5.607634 4.752958 6.248227 3.450175 6.186494 3.915500 7.381182 2.179264 7.279813 3.439389 6.226168 8.317411 1.095568 8.275202 2.179371 5.259431 6.541309 5.475976 4.792214 7.705596 2.508851 7.519174 4.354102 9.237253 0.000000 4.643956 4.627768 6.413735 5.483243 6.438806 3.956191 6.559513 3.449215 5.714642 3.433037 7.742100 2.171134 6.257195 5.079560 2.185225 8.161164 1.095260 7.497146 5.915829 5.848174 6.373265 7.450123 4.340405 8.501917 2.505093 5.920034 2.527563 9.170079 0.000000 6.502850 4.660547 4.938425 6.137116 5.454468 6.172782 3.942929 5.591974 3.439972 7.280075 3.444195 6.301877 2.177877 5.326767 7.840702 2.182421 7.404000 1.095390 6.009529 7.212951 5.929262 5.963867 7.907564 4.349711 6.220797 2.523324 8.798761 2.513762 8.095584 0.000000 2.513049 3.288192 1.016485 5.911901 4.995840 5.614693 4.603560 4.532775 3.782096 6.849745 5.533334 5.014659 4.116283 2.055626 7.185519 5.762975 6.369361 5.136298 6.740382 6.493828 4.274781 5.767008 7.727789 6.345740 4.551403 3.994939 8.245527 6.697038 6.942701 5.722095 0.000000 3.250037 2.592601 1.017529 4.996666 3.915322 4.949885 3.141637 4.039776 2.405802 6.312387 3.868130 4.860763 2.632636 2.129265 6.872323 4.007423 6.245070 3.471483 5.629507 5.759862 3.514322 4.635322 7.105006 4.733905 4.623559 2.854804 7.967435 4.933726 6.983350 4.152531 1.764095 0.000000 C15H14N2O 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 0 224.17329999999987 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,4,5,6,7,8,9,14,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s2s7;s6;s7;s8;s9;s1s2s3;s10;s11;s12s15;s13s16;s4;s4;s5;s5;s10;s11;s12;s13;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6430835 0.3681823 0.2954810 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 8656 LenP2D= 29060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.12D-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= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.409360481543 -763.281185366493 0.128175115050 -763.619758324641 -0.338572958147 -763.630072538041 -0.010314213400 -763.675064243071 -0.044991705030 -763.743033475625 -0.067969232554 -763.743818661112 -0.000785185487 -763.744486276998 -0.000667615886 -763.744588145577 -0.000101868578 -763.744591663158 -0.000003517581 -763.744864279924 -0.000272616766 -763.744864817346 -0.000000537422 -763.744864743587 0.000000073759 -763.744865104652 -0.000000361065 -763.744865135290 -0.000000030638 -763.744865137289 -0.000000001999 -763.744865137458 -0.000000000168 -763.744865137501 -0.000000000043 -763.744865137501 0.000000000000 -763.744865138 19 7.598654521380e+02 -4.316565156494e+03 1.523377066391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811768. 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.23D-15 1.01D-09 XBig12= 3.75D+02 7.07D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 8.42D+01 2.04D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 3.27D-01 4.68D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 1.85D-04 1.01D-03. 73 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 2.56D-08 1.52D-05. 8 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 2.67D-12 2.28D-07. 3 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 1.46D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 468 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.994 -5.019 169.667 -0.635 16.596 128.320 379.844 -26.123 338.393 1.033 53.616 242.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2360.300S 2017-04-24T21:50:02.000+02:00 -18.71822 -14.03244 -14.01106 -10.02099 -9.95303 -9.94333 -9.92638 -9.91953 -9.91934 -9.91902 -9.91751 -9.91533 -9.90895 -9.90886 -9.89920 -9.89838 -9.89766 -9.89620 -0.95047 -0.86858 -0.81703 -0.78757 -0.76767 -0.73162 -0.69065 -0.68919 -0.66380 -0.64667 -0.59214 -0.58159 -0.55863 -0.54037 -0.53065 -0.51069 -0.49998 -0.47455 -0.45209 -0.44410 -0.43698 -0.41925 -0.41145 -0.40055 -0.39501 -0.38403 -0.37457 -0.36836 -0.35380 -0.35076 -0.34326 -0.34179 -0.32422 -0.32245 -0.31311 -0.30445 -0.29970 -0.29288 -0.25423 -0.23475 -0.23069 -0.21803 -0.21339 -0.19943 -0.19013 -0.05604 -0.04963 -0.03099 -0.03032 0.01601 0.06619 0.07367 0.08303 0.09248 0.09826 0.10484 0.11388 0.11834 0.12214 0.12851 0.13423 0.14187 0.14544 0.15143 0.15656 0.15925 0.16332 0.17898 0.18286 0.18992 0.19901 0.21026 0.21676 0.22259 0.23236 0.23640 0.25169 0.25865 0.26133 0.27013 0.28712 0.28775 0.29714 0.30093 0.30448 0.31737 0.32519 0.33099 0.33694 0.34498 0.35016 0.35184 0.35732 0.36136 0.36651 0.37636 0.38071 0.38931 0.39230 0.40168 0.40584 0.41257 0.41720 0.42136 0.43044 0.44162 0.44528 0.45051 0.45677 0.45872 0.46703 0.48881 0.50051 0.50884 0.51281 0.53095 0.54233 0.54846 0.55823 0.56055 0.57705 0.59611 0.60407 0.61428 0.62413 0.63333 0.64481 0.65831 0.67621 0.69377 0.71419 0.71803 0.74718 0.76002 0.78805 0.80284 0.80528 0.83380 0.85910 0.88122 0.88884 0.90698 0.91960 0.92967 0.93318 0.96900 0.97003 0.98227 0.98510 1.00443 1.01878 1.04445 1.04977 1.09355 1.11658 1.12345 1.12812 1.14576 1.17942 1.18896 1.20827 1.23169 1.25549 1.28634 1.29164 1.32010 1.37321 1.44019 1.46890 1.51091 1.57528 1.70950 22.28955 22.36525 22.41539 22.52911 22.56742 22.57495 22.59075 22.61762 22.66144 22.67922 22.68083 22.69188 22.71117 22.77772 22.79552 31.46967 31.57837 41.57303 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.278167 -0.376413 -0.649435 -0.513139 -0.600888 0.321740 0.418737 0.214989 0.158457 -0.343613 -0.430649 -0.311440 -0.353419 0.211492 -0.260084 -0.236287 -0.249052 -0.231164 0.232495 0.231012 0.236978 0.213185 0.228449 0.242348 0.261915 0.266200 0.226632 0.230157 0.228538 0.232928 0.338081 0.339418 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.278167 -0.376413 0.028064 -0.049632 -0.150725 0.321740 0.418737 0.214989 0.158457 -0.115164 -0.188300 -0.049525 -0.087219 0.211492 -0.033452 -0.006131 -0.020514 0.001764 0.00000 1.53970126e+00 -9.37268008e-01 1.76972095e-01 2.14993754e+02 -5.01908483e+00 1.69666775e+02 -6.34979466e-01 1.65963939e+01 1.28320195e+02 -11.6744 -0.0009 -0.0002 0.0004 7.8568 17.2188 51.1449 71.2729 76.6872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.0864 71.2251 76.6838 88.2482 123.5849 150.5781 190.7011 260.6785 280.5160 306.9679 335.2195 361.5485 384.8508 435.2231 443.4087 454.7217 467.2924 477.3120 514.4309 520.8373 545.1553 568.3325 590.3440 596.3850 638.6723 675.2238 707.9484 714.2835 743.5138 760.2737 768.3594 773.7367 778.7587 857.4751 877.8704 896.4137 926.0022 945.0792 951.6291 972.8542 981.8047 989.2553 994.3449 1026.9228 1035.8901 1047.8170 1055.1443 1105.3822 1112.9654 1165.3056 1173.2914 1174.3201 1187.9679 1205.0186 1223.3772 1227.8519 1262.3810 1284.7159 1300.6755 1325.6430 1353.1980 1355.9075 1380.2909 1382.2045 1433.7252 1442.4171 1449.5044 1467.4570 1484.4596 1490.3415 1571.9158 1585.5481 1592.3765 1606.7016 1612.2639 1639.9891 2965.6502 2993.2940 3018.2932 3055.3823 3111.4607 3123.6863 3135.7202 3135.8260 3148.9726 3156.6234 3165.9625 3179.6836 3540.4120 3698.7908 4.4567 5.8244 4.8582 4.1862 4.0845 3.6029 3.4892 4.1253 3.2063 4.7219 4.3664 3.8727 4.8928 2.9077 2.7672 1.3498 2.8246 3.6904 1.2265 3.7199 3.9528 4.1529 3.3636 3.3246 6.3924 5.2331 4.1265 4.4649 2.7863 1.8724 2.2906 1.8455 2.6334 1.3687 1.3670 2.4291 3.4845 1.5016 1.4737 2.2103 1.3468 1.4688 4.1175 2.6308 2.0737 2.0181 2.0543 1.8683 1.8867 1.1206 1.1085 1.1134 1.7795 2.7435 1.4514 2.2149 1.6401 1.4550 2.4243 1.4756 1.8781 4.4637 4.1977 6.7523 2.2775 2.2532 1.1480 1.1435 2.7381 2.4670 1.4857 6.7626 6.6701 6.5075 5.3709 3.9720 1.0608 1.0641 1.0955 1.1023 1.0877 1.0868 1.0889 1.0888 1.0943 1.0964 1.1007 1.0969 1.0450 1.1042 0.0069 0.0174 0.0168 0.0192 0.0368 0.0481 0.0748 0.1652 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