Gaussian 09 GINC-KIMIK2021 CBGUSER 000241318 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.2068999999998 0 1 AuxInfo=1/0/N:22,23,16,17,18,19,12,13,14,15,20,21,8,9,10,11,24,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:42OOO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s1s8;s2s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s4s8;s5s9;s1;s2;s3s6s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5186.inp" -scrdir="/scratch/" chk=000241318.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000241318 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 23 23 23 10 22 11 23 24 6 20 7 21 24 41 24 42 10 12 20 11 13 21 14 15 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 37 38 39 40 1.3802 1.4481 1.3803 1.4481 1.1996 1.3741 1.3064 1.3741 1.3064 1.4436 1.0264 1.4437 1.0264 1.422 1.401 1.4697 1.4219 1.401 1.4697 1.3979 1.3979 1.3999 1.0957 1.3999 1.0958 1.3998 1.0843 1.3997 1.0843 1.3953 1.088 1.3953 1.088 1.0902 1.0902 1.1034 1.1034 1.0939 1.0939 1.0976 1.0976 1.0939 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 11 6 7 4 4 24 5 5 24 10 10 12 11 11 13 1 1 8 2 2 9 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 4 4 8 5 5 9 1 1 1 35 35 36 2 2 2 38 38 39 3 3 6 1 2 4 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 22 23 20 21 24 41 41 24 42 42 12 20 20 13 21 21 8 14 14 9 15 15 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 16 31 31 17 32 32 8 33 33 9 34 34 35 36 37 36 37 37 38 39 40 39 40 40 6 7 7 117.9546 117.9533 118.7889 118.7901 115.5858 121.3585 120.2605 115.5849 121.3577 120.2582 117.8327 119.3527 122.8143 117.8321 119.3538 122.8137 113.3838 124.8349 121.7812 113.3854 124.8325 121.782 120.8312 119.2078 119.961 120.8314 119.2072 119.9614 118.7175 121.493 119.7895 118.7174 121.4928 119.7898 120.1828 119.5928 120.2244 120.183 119.593 120.224 120.6547 119.344 120.0013 120.654 119.3449 120.0011 118.9591 126.3181 114.7219 118.9605 126.3178 114.7209 110.3205 110.2854 101.7608 111.9821 111.0252 111.0216 101.761 110.3206 110.2852 111.0248 111.0194 111.9845 125.6718 125.6704 108.6578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 10 10 10 23 23 11 11 11 20 20 6 6 21 21 7 7 4 4 41 41 5 5 42 42 12 12 20 20 10 10 20 20 10 10 12 12 13 13 21 21 11 11 21 21 11 11 13 13 1 1 8 8 2 2 9 9 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 22 22 22 11 11 23 23 23 6 6 20 20 7 7 21 21 24 24 24 24 24 24 24 24 10 10 10 10 12 12 12 12 20 20 20 20 11 11 11 11 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 8 14 35 36 37 9 15 38 39 40 24 41 8 33 24 42 9 34 3 7 3 7 3 6 3 6 1 14 1 14 16 25 16 25 4 33 4 33 2 15 2 15 17 26 17 26 5 34 5 34 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 16 31 16 31 17 32 17 32 14 31 14 31 15 32 15 32 179.3271 -0.7285 -61.7923 62.4318 -179.6899 179.2476 -0.819 -179.6576 -61.7604 62.4666 -168.5992 -7.4986 -177.3016 2.3334 -168.5884 -7.5014 -177.2967 2.3365 9.6646 -170.3347 -151.6588 28.3419 9.6862 -170.3145 -151.624 28.3753 179.9705 0.0243 -0.236 179.8177 -0.0371 179.9177 -179.8229 0.1319 175.3358 -4.3405 -4.8816 175.4422 179.9637 0.0281 -0.2389 179.8255 -0.0398 179.9126 -179.8297 0.1227 175.3481 -4.3265 -4.865 175.4603 -179.936 0.0436 0.0038 179.9835 -179.9262 0.0511 0.0018 179.9791 0.0221 179.9845 -179.9323 0.03 0.022 179.9845 -179.93 0.0325 -0.0199 179.9978 -179.9999 0.0178 -0.0208 179.997 -179.9985 0.0193 0.0073 179.9894 -179.9548 0.0273 0.0093 179.9913 -179.953 0.0291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 11151 LenP2D= 34624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.55D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00654 0.01056 0.01077 0.01127 0.01163 0.01249 0.01302 0.01600 0.01642 0.01678 0.01706 0.01723 0.01806 0.01922 0.01938 0.01963 0.01983 0.02007 0.02082 0.02084 0.02093 0.02100 0.02104 0.02110 0.02116 0.02118 0.02118 0.02121 0.02131 0.02137 0.02769 0.02920 0.04242 0.05368 0.09922 0.10056 0.10581 0.10602 0.14877 0.15714 0.15984 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16013 0.16038 0.16073 0.16233 0.16666 0.21497 0.21993 0.22001 0.22012 0.22084 0.22158 0.22504 0.22599 0.23863 0.24479 0.24915 0.24949 0.24981 0.25002 0.25006 0.25028 0.25192 0.25320 0.27975 0.31886 0.33312 0.33388 0.33948 0.33966 0.34157 0.34179 0.34356 0.34363 0.34369 0.34703 0.34794 0.34853 0.34938 0.35050 0.35128 0.35482 0.35755 0.36081 0.36996 0.38476 0.38986 0.39231 0.40271 0.41680 0.41704 0.42401 0.43304 0.43346 0.44179 0.44400 0.45560 0.45794 0.46014 0.46127 0.46356 0.47616 0.48972 0.49229 0.50217 0.51989 0.65368 0.65766 0.93489 RFO step: Lambda=-5.69215317D-09. 1 2 3 0.00188215 0.00000118 0.00000000 0.00000058 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.65997 2.76673 2.66012 2.76682 2.35500 2.60575 2.49334 2.60540 2.49334 2.68342 1.95143 2.68365 1.95143 2.70408 2.68577 2.76933 2.70396 2.68581 2.76941 2.67328 2.67334 2.66095 2.06868 2.66087 2.06868 2.67006 2.06695 2.67018 2.06681 2.67386 2.06875 2.67373 2.06874 2.07051 2.07050 2.08894 2.08903 2.09220 2.09232 2.07874 2.07876 2.09231 2.09227 2.05664 2.05703 2.04347 2.04422 2.08686 2.09950 2.09527 2.08664 2.09972 2.09557 2.06580 2.09090 2.12648 2.06580 2.09175 2.12563 2.01769 2.15846 2.10704 2.01765 2.15880 2.10673 2.11388 2.05255 2.11675 2.11416 2.05240 2.11663 2.08794 2.10918 2.08607 2.08826 2.10915 2.08578 2.08966 2.09556 2.09796 2.08947 2.09561 2.09811 2.10205 2.08319 2.09794 2.10195 2.08312 2.09812 2.10104 2.14593 2.03621 2.10031 2.14627 2.03661 1.94237 1.94280 1.83537 1.91356 1.91425 1.91401 1.83529 1.94305 1.94227 1.91391 1.91430 1.91355 2.18517 2.18508 1.91294 3.13213 -0.00927 -1.06457 1.07576 -3.13603 -3.13887 0.00171 3.13722 -1.07461 1.06581 -3.09658 -0.01487 -3.13994 0.00230 -3.10289 -0.01529 -3.13827 0.00255 0.13096 -3.01106 -2.95089 0.19027 0.13683 -3.00432 -2.95089 0.19114 -3.14120 0.00021 -0.00231 3.13909 -0.00025 3.13897 -3.13907 0.00015 3.13041 -0.01180 -0.01399 3.12699 3.14007 -0.00054 -0.00326 3.13932 0.00006 3.14023 -3.13976 0.00041 3.12094 -0.01992 -0.02245 3.11988 3.14151 -0.00067 0.00012 3.14113 -3.13999 0.00168 0.00053 -3.14098 -0.00005 3.14042 -3.13918 0.00129 0.00042 3.14094 -3.13970 0.00083 -0.00042 -3.14142 -3.14144 0.00075 -0.00004 -3.14127 3.14147 0.00025 0.00039 3.14138 -3.14008 0.00091 -0.00043 3.14079 -3.14096 0.00027 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 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0.00001 0.00003 0.00002 0.00000 0.00001 0.00002 0.00004 2.65997 2.76674 2.66012 2.76684 2.35500 2.60573 2.49333 2.60539 2.49334 2.68344 1.95142 2.68366 1.95143 2.70407 2.68578 2.76935 2.70397 2.68582 2.76941 2.67327 2.67334 2.66095 2.06868 2.66087 2.06868 2.67006 2.06695 2.67018 2.06681 2.67387 2.06875 2.67373 2.06874 2.07051 2.07050 2.08894 2.08903 2.09219 2.09232 2.07874 2.07876 2.09230 2.09226 2.05662 2.05701 2.04348 2.04423 2.08687 2.09953 2.09519 2.08666 2.09975 2.09549 2.06580 2.09089 2.12650 2.06579 2.09176 2.12564 2.01769 2.15844 2.10706 2.01766 2.15878 2.10674 2.11387 2.05255 2.11676 2.11416 2.05240 2.11663 2.08793 2.10918 2.08607 2.08825 2.10915 2.08578 2.08967 2.09557 2.09795 2.08948 2.09562 2.09809 2.10205 2.08319 2.09794 2.10195 2.08313 2.09811 2.10107 2.14593 2.03619 2.10031 2.14627 2.03660 1.94237 1.94280 1.83536 1.91358 1.91425 1.91401 1.83527 1.94305 1.94226 1.91389 1.91432 1.91357 2.18519 2.18512 1.91288 3.13228 -0.00909 -1.06472 1.07563 -3.13616 -3.13814 0.00248 3.13649 -1.07537 1.06506 -3.09614 -0.01507 -3.13999 0.00238 -3.10271 -0.01562 -3.13817 0.00266 0.13215 -3.00992 -2.94908 0.19204 0.13815 -3.00297 -2.94908 0.19299 -3.14115 0.00023 -0.00237 3.13901 -0.00026 3.13891 -3.13898 0.00019 3.13024 -0.01209 -0.01428 3.12658 3.14011 -0.00055 -0.00323 3.13929 0.00006 3.14022 -3.13975 0.00041 3.12087 -0.02001 -0.02254 3.11977 3.14147 -0.00069 0.00011 3.14113 -3.14003 0.00165 0.00055 -3.14096 -0.00005 3.14040 -3.13913 0.00132 0.00043 3.14093 -3.13968 0.00082 -0.00043 -3.14142 -3.14146 0.00074 -0.00005 -3.14129 3.14146 0.00022 0.00040 3.14138 -3.14005 0.00093 -0.00043 3.14080 -3.14093 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.008420 0.001882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.454945e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 22 23 23 23 10 22 11 23 24 6 20 7 21 24 41 24 42 10 12 20 11 13 21 14 15 16 25 17 26 18 27 19 28 18 29 19 30 31 32 33 34 35 36 37 38 39 40 1.4076 1.4641 1.4077 1.4641 1.2462 1.3789 1.3194 1.3787 1.3194 1.42 1.0327 1.4201 1.0327 1.4309 1.4212 1.4655 1.4309 1.4213 1.4655 1.4146 1.4147 1.4081 1.0947 1.4081 1.0947 1.4129 1.0938 1.413 1.0937 1.4149 1.0947 1.4149 1.0947 1.0957 1.0957 1.1054 1.1055 1.1071 1.1072 1.1 1.1 1.1072 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 11 6 7 4 4 24 5 5 24 10 10 12 11 11 13 1 1 8 2 2 9 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 4 4 8 5 5 9 1 1 1 35 35 36 2 2 2 38 38 39 3 3 6 1 2 4 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 22 23 20 21 24 41 41 24 42 42 12 20 20 13 21 21 8 14 14 9 15 15 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 16 31 31 17 32 32 8 33 33 9 34 34 35 36 37 36 37 37 38 39 40 39 40 40 6 7 7 117.8366 117.8591 117.0823 117.1253 119.5682 120.2924 120.0503 119.5554 120.3049 120.0672 118.3618 119.7997 121.8383 118.3619 119.8485 121.7895 115.6053 123.6704 120.7243 115.6031 123.6903 120.7066 121.1163 117.6025 121.281 121.1322 117.5939 121.2739 119.6303 120.8469 119.5228 119.6484 120.8454 119.5062 119.7286 120.0669 120.2044 119.7179 120.0695 120.2126 120.4387 119.3581 120.2032 120.4331 119.3537 120.2132 120.3806 122.9529 116.6665 120.3387 122.9722 116.6891 111.2897 111.3142 105.1591 109.6392 109.6787 109.6646 105.1542 111.3287 111.284 109.6587 109.6811 109.6385 125.2008 125.1961 109.6031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 10 10 10 23 23 11 11 11 20 20 6 6 21 21 7 7 4 4 41 41 5 5 42 42 12 12 20 20 10 10 20 20 10 10 12 12 13 13 21 21 11 11 21 21 11 11 13 13 1 1 8 8 2 2 9 9 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 22 22 22 11 11 23 23 23 6 6 20 20 7 7 21 21 24 24 24 24 24 24 24 24 10 10 10 10 12 12 12 12 20 20 20 20 11 11 11 11 13 13 13 13 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 8 14 35 36 37 9 15 38 39 40 24 41 8 33 24 42 9 34 3 7 3 7 3 6 3 6 1 14 1 14 16 25 16 25 4 33 4 33 2 15 2 15 17 26 17 26 5 34 5 34 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 16 31 16 31 17 32 17 32 14 31 14 31 15 32 15 179.4578 -0.5311 -60.9954 61.6363 -179.6816 -179.8438 0.0981 179.7497 -61.5705 61.0666 -177.4211 -0.8522 -179.9053 0.1321 -177.7824 -0.8762 -179.8095 0.146 7.5037 -172.5212 -169.0736 10.9015 7.8401 -172.135 -169.0736 10.9513 -179.9774 0.0118 -0.1324 179.8568 -0.0141 179.85 -179.8557 0.0084 179.3592 -0.6759 -0.8014 179.1635 179.9127 -0.031 -0.1867 179.8696 0.0037 179.9221 -179.8949 0.0235 178.8168 -1.1414 -1.2861 178.7557 179.9954 -0.0382 0.0071 179.9735 -179.9084 0.0961 0.0306 -179.9649 -0.0027 179.9327 -179.8617 0.0737 0.0238 179.9629 -179.8915 0.0475 -0.0243 -179.99 -179.9912 0.0431 -0.0025 -179.9814 179.993 0.0142 0.0222 179.9876 -179.9132 0.0522 -0.0245 179.9542 -179.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2068999999998 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H 1S|2S 1.13226 0.85942 0.93974 0.89347 1.14866 1.22878 1.07911 0.34585 0.40027 0.26290 1.13226 0.85942 0.93974 0.89349 1.14613 1.31082 0.99960 0.34249 0.47888 0.18768 1.13247 0.85919 0.98120 0.81597 1.29390 1.04783 1.06587 0.40872 0.34624 0.20128 1.15986 0.83013 0.90046 0.76106 0.85744 0.96021 1.06184 -0.07241 0.25425 0.22932 1.15986 0.83013 0.90046 0.76104 0.86023 0.86806 1.15123 -0.07131 0.26069 0.22176 1.15921 0.83109 0.83147 0.73647 0.91647 1.14012 1.02739 0.12878 0.40098 0.26091 1.15921 0.83109 0.83147 0.73648 0.91770 1.20376 0.96251 0.12971 0.48877 0.17227 1.17429 0.81390 0.75423 0.42692 0.89474 0.83940 0.89929 -0.12475 0.12552 -0.06793 1.17429 0.81390 0.75424 0.42684 0.89464 0.81051 0.92828 -0.12620 0.22351 -0.16452 1.17441 0.81384 0.77529 0.31309 0.97119 0.80548 0.77571 -0.03347 0.14357 0.02699 1.17441 0.81384 0.77527 0.31315 0.97187 0.81744 0.76305 -0.03523 0.20478 -0.03248 1.17437 0.81400 0.75454 0.55581 0.95404 0.78755 0.87902 0.12828 0.18819 0.11307 1.17437 0.81400 0.75453 0.55585 0.95465 0.74220 0.92376 0.13117 0.21693 0.08151 1.17427 0.81414 0.74690 0.50177 0.91891 0.84265 0.90116 0.12366 0.23379 0.10971 1.17427 0.81414 0.74689 0.50181 0.91951 0.81253 0.93068 0.12619 0.28660 0.05435 1.17435 0.81414 0.75182 0.51530 0.91467 0.81629 0.90243 -0.04285 0.22496 0.17899 1.17435 0.81414 0.75183 0.51524 0.91442 0.77552 0.94342 -0.04351 0.24890 0.15582 1.17439 0.81411 0.75579 0.51984 0.94408 0.79483 0.87843 0.10496 0.17675 0.06620 1.17439 0.81411 0.75579 0.51984 0.94371 0.75497 0.91865 0.10232 0.23803 0.00756 1.17431 0.81412 0.76201 0.51217 0.88536 0.83502 0.89883 0.03771 0.22870 0.24436 1.17431 0.81412 0.76202 0.51219 0.88423 0.79304 0.94195 0.03684 0.22892 0.24489 1.17433 0.81427 0.75145 0.68038 0.82424 0.93421 0.89186 0.12217 0.17253 0.17102 1.17433 0.81427 0.75147 0.68032 0.81909 0.97308 0.85815 0.11915 0.18360 0.16285 1.17445 0.81447 0.79755 0.09236 0.84481 0.79748 0.86457 0.10440 0.13765 0.05626 0.51079 0.20575 0.51079 0.20574 0.51981 0.23602 0.51981 0.23603 0.51889 0.24830 0.51889 0.24828 0.51874 0.25346 0.51874 0.25347 0.50919 0.23654 0.50918 0.23661 0.51649 0.25686 0.51661 0.25731 0.51468 0.24485 0.51468 0.24488 0.51649 0.25688 0.51662 0.25736 0.49444 0.23132 0.49444 0.23133 -0.0691 -1.7516 7.1262 7.3386 -75.8879 -141.1267 -127.0349 -13.0778 -2.7715 -4.2229 38.7953 -26.4435 -12.3517 -13.0778 -2.7715 -4.2229 -2.7648 -2.3816 69.4114 27.9672 -30.4190 144.4778 -23.1140 4.0645 31.4534 -50.0109 -17795.1737 -558.1120 -1625.6923 235.1713 -17.6337 990.1609 158.9048 127.0739 131.4717 -4000.2806 -3476.6921 -376.6385 -147.8066 73.6285 291.4925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2068999999998 AuxInfo=1/0/N:22,23,16,17,18,19,12,13,14,15,20,21,8,9,10,11,24,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:42OOO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s1s8;s2s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s4s8;s5s9;s1;s2;s3s6s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.262919 0.000000 6.898496 6.900897 0.000000 4.086880 8.417305 2.828311 0.000000 8.412987 4.087802 2.828330 4.813477 0.000000 4.865379 7.059753 2.368467 1.378901 3.611819 0.000000 7.057354 4.867851 2.368528 3.612500 1.378720 2.320843 0.000000 2.402048 10.678007 5.117002 2.417485 7.221044 3.665646 5.977642 0.000000 10.673156 2.402034 5.116211 7.220981 2.417016 5.976774 3.665558 9.619374 0.000000 1.407596 11.645044 6.488642 3.708332 8.416614 4.806797 7.115532 1.430935 10.778163 0.000000 11.641840 1.407675 6.488860 8.418194 3.708345 7.115872 4.807787 10.779967 1.430875 11.867617 0.000000 3.703837 11.282620 5.072499 2.883372 7.550439 4.261737 6.446038 1.421247 9.964716 2.449428 11.221795 0.000000 11.274482 3.703870 5.068742 7.547211 2.881643 6.442831 4.259862 9.961325 1.421271 11.216552 2.449398 10.115914 0.000000 2.488065 13.017545 7.558910 4.889451 9.681056 6.095162 8.413158 2.473295 12.068938 1.414638 13.197232 2.829041 12.433163 0.000000 13.012772 2.488397 7.557647 9.681282 4.888779 8.412447 6.095422 12.069288 2.473055 13.195699 1.414672 12.437034 2.828633 14.506955 0.000000 4.234666 12.687561 6.376732 4.290847 8.930806 5.668657 7.847982 2.463972 11.340904 2.829185 12.612359 1.408115 11.442212 2.454412 13.812978 0.000000 12.678350 4.235051 6.372158 8.926885 4.289090 7.844333 5.666804 11.336602 2.464150 12.606089 2.829498 11.441320 1.408073 13.808026 2.454338 12.745547 0.000000 3.759129 13.490411 7.505511 5.116015 9.903090 6.448920 8.727037 2.844270 12.318545 2.444174 13.532671 2.441497 12.530119 1.412933 14.786002 1.414948 13.866534 0.000000 13.482955 3.759589 7.502339 9.900983 5.114768 8.724684 6.448097 12.316224 2.844313 13.528356 2.444484 12.531315 2.441267 14.783108 1.412997 13.868722 1.414878 14.934572 0.000000 2.767552 9.241503 4.138863 1.319418 5.910735 2.301916 4.616446 1.465469 8.277189 2.505885 9.391283 2.522893 8.718520 3.807196 10.704814 3.813524 10.112556 4.309600 11.022955 0.000000 9.238363 2.768581 4.139211 5.911778 1.319417 4.616456 2.302287 8.278400 1.465511 9.390906 2.506487 8.722762 2.522353 10.705777 3.807498 10.117559 3.813280 11.026239 4.309702 6.902323 0.000000 1.464088 12.416374 8.356721 5.549961 9.775753 6.279396 8.411500 3.744959 11.981776 2.459574 12.885911 4.908288 12.643872 2.877965 14.272510 5.133346 14.047715 4.290470 14.805110 4.230839 10.534672 0.000000 12.416605 1.464138 8.359885 9.780912 5.550934 8.414113 6.282119 11.987626 3.745189 12.889909 2.459976 12.653537 4.908665 14.278373 2.878982 14.058740 5.134238 14.814158 4.291557 10.538352 4.231953 13.498449 0.000000 6.261555 6.264092 1.246213 2.418720 2.418514 1.420004 1.420127 4.835818 4.835262 6.091770 6.092329 5.136873 5.133849 7.306815 7.306233 6.524635 6.521184 7.485539 7.483364 3.603936 3.604276 7.687855 7.690840 0.000000 4.559172 10.712439 4.208475 2.536562 6.840305 3.860044 5.852129 2.158718 9.232996 3.431097 10.539480 1.094701 9.276572 3.923483 11.700064 2.186761 10.568711 3.443369 11.707963 2.715477 8.068245 5.861728 12.119143 4.474345 0.000000 10.702634 4.559088 4.202883 6.835070 2.534031 5.847413 3.856776 9.227593 2.158640 10.532331 3.430996 9.274435 1.094697 11.694221 3.923072 10.567433 2.186646 11.704653 3.443126 8.062204 2.714384 12.107671 5.861973 4.469680 8.389329 0.000000 2.765643 13.796499 8.582610 5.857075 10.601036 6.992949 9.302475 3.468510 12.965442 2.187308 14.049130 3.922743 13.389375 1.093784 15.381471 3.440712 14.773940 2.171599 15.711990 4.691189 11.576409 2.557544 15.014064 8.260796 5.017245 12.681846 0.000000 13.792996 2.766053 8.581973 10.602317 5.856685 9.302562 6.993797 12.967025 3.468247 14.048897 2.187262 13.394456 3.922261 15.382819 1.093711 14.780183 3.440464 15.716250 2.171417 11.576544 4.691695 15.009662 2.558827 8.260894 12.688789 5.016760 16.228420 0.000000 5.329195 13.232650 6.664060 4.951291 9.355127 6.318992 8.374835 3.453328 11.736422 3.923917 13.055232 2.173904 11.713819 3.445965 14.197326 1.094733 12.966474 2.181529 14.151468 4.694644 10.590549 6.204902 14.633912 6.999162 2.525025 10.782698 4.342878 15.196302 0.000000 13.221281 5.329575 6.657786 9.349221 4.949052 8.369806 6.316249 11.729839 3.453470 13.046640 3.924229 11.710519 2.173892 14.189909 3.445975 12.963973 1.094731 14.146737 2.181552 10.583605 4.694144 14.620364 6.205857 6.994363 10.781603 2.524906 15.187603 4.342711 13.097510 0.000000 4.652664 14.577617 8.502532 6.191242 10.959250 7.533841 9.801448 3.939929 13.375509 3.433998 14.603352 3.436095 13.550623 2.171366 15.845588 2.182288 14.873147 1.095665 15.965316 5.405223 12.097560 4.937668 15.905022 8.540851 4.354898 12.701748 2.489088 16.784722 2.516887 15.119477 0.000000 14.569475 4.653024 8.498943 10.956703 6.189932 9.798805 7.532916 13.372624 3.939969 14.598393 3.434206 13.551293 3.435972 15.842025 2.171374 14.874815 2.182330 15.964720 1.095663 12.093796 5.405324 15.895088 4.938687 8.538402 12.704568 4.354793 16.779738 2.488766 15.123760 2.517115 16.986357 0.000000 2.346465 9.019494 4.766564 2.132964 6.069016 2.566096 4.712699 2.196274 8.330830 2.684773 9.327007 3.488569 8.934322 4.096530 10.686941 4.659400 10.339247 4.896511 11.137401 1.105421 6.902142 3.722175 10.235751 3.982908 3.806427 8.389796 4.791937 11.490775 5.623212 10.904506 5.971703 12.223765 0.000000 9.018967 2.348643 4.767803 6.071747 2.133194 4.714031 2.567207 8.333973 2.196608 9.328879 2.686256 8.939968 3.488404 10.689999 4.097956 10.345595 4.659826 11.142395 4.897580 6.904056 1.105467 10.235352 3.724427 3.984267 8.396824 3.805456 11.492859 4.793759 10.912439 5.623324 12.229199 5.972810 6.735067 0.000000 2.132230 13.102645 8.826392 6.051202 10.359406 6.851076 9.021626 4.110230 12.588880 2.781293 13.526558 5.129926 13.194386 2.863943 14.895792 5.178689 14.587986 4.210149 15.383137 4.752698 11.163388 1.107142 14.203957 8.232735 6.123653 12.620863 2.356831 15.652586 6.204338 15.121731 4.725261 16.464667 4.347205 10.913640 0.000000 2.132582 13.025396 8.880176 6.058872 10.374118 6.859193 9.002783 4.118960 12.593793 2.786222 13.501783 5.139812 13.251152 2.866145 14.892541 5.187059 14.659026 4.215066 15.424543 4.762996 11.141012 1.107207 14.102810 8.251421 6.135447 12.703460 2.351973 15.630109 6.213531 15.225154 4.728476 16.516610 4.361421 10.837750 1.809880 0.000000 2.048391 12.072899 8.631684 5.901856 9.748454 6.412281 8.383746 4.450000 11.842929 3.335130 12.648053 5.734376 12.609859 3.950720 14.048059 6.114907 14.007417 5.358239 14.673408 4.616201 10.388426 1.100021 13.073428 7.830922 6.607510 12.158929 3.651478 14.724886 7.200770 14.647066 6.034848 15.765162 3.871386 9.984599 1.804450 1.804347 0.000000 12.074682 2.048378 8.635858 9.754918 5.902891 8.387093 6.415353 11.850346 4.449988 12.653702 3.335380 12.621096 5.734509 14.055662 3.951648 14.020106 6.115607 14.684219 5.359221 10.393380 4.617107 13.075364 1.100034 7.834658 12.171845 6.607452 14.731029 3.652831 14.662239 7.201519 15.776927 6.035837 9.985898 3.873387 13.806767 13.667006 12.578281 0.000000 13.115167 2.132800 8.841341 10.376039 6.060655 9.033608 6.861329 12.607853 4.117339 13.544078 2.786445 13.218338 5.138745 14.916538 2.869392 14.614644 5.187938 15.408045 4.217771 11.178374 4.759845 14.217340 1.107201 8.245680 12.646267 6.133033 15.671968 2.358292 15.151590 6.214262 16.491248 4.731973 10.923732 4.351761 14.963621 14.765963 13.817482 1.804287 0.000000 13.012013 2.132233 8.871122 10.367099 6.051353 8.995437 6.854152 12.585695 4.112747 13.491224 2.782198 13.246062 5.132285 14.882610 2.863214 14.654079 5.180198 15.417155 4.210203 11.132517 4.758293 14.087738 1.107183 8.244003 12.700735 6.127149 15.618490 2.353504 15.222351 6.206208 16.509409 4.724394 10.827495 4.361447 14.736150 14.751160 13.650465 1.804520 1.809901 0.000000 4.645546 6.771520 3.267263 2.098625 3.825905 1.032650 2.462842 3.980546 6.028940 4.888284 7.021292 4.847082 6.696990 6.262979 8.377301 6.225164 8.100972 6.824530 8.845542 2.516495 4.596083 5.965481 8.044796 2.133395 4.630775 6.246087 7.052851 9.189720 6.985985 8.731925 7.920172 9.935192 2.309961 4.460182 6.588802 6.602161 5.928135 7.898897 8.726574 8.627096 0.000000 6.770975 4.649610 3.267457 3.827417 2.098590 2.463265 1.032652 6.030782 3.981377 7.022291 4.890711 6.700480 4.846203 8.379096 6.264971 8.104819 6.224669 8.848501 6.825353 4.597134 2.517348 8.044822 5.970046 2.133684 6.250584 4.628255 9.190850 7.055650 8.736761 6.984570 9.938377 7.920989 4.459946 2.311739 8.719063 8.635251 7.898722 5.933101 6.598594 6.601266 2.180983 0.000000 0.6653622 0.0567145 0.0524267 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= 249 249 249 249 249 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 11114 LenP2D= 34367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.94D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1101.35937016874 -1101.16106549944 0.198304669293 -1101.66839387380 -0.507328374355 -1101.74267027525 -0.074276401455 -1101.77033595785 -0.027665682594 -1101.77717297003 -0.006837012183 -1101.77759683501 -0.000423864976 -1101.77762211670 -0.000025281696 -1101.77763608498 -0.000013968275 -1101.77766133475 -0.000025249769 -1101.77766034734 0.000000987405 -1101.77766189771 -0.000001550364 -1101.77766189289 0.000000004818 -1101.77766193948 -0.000000046593 -1101.77766194144 -0.000000001953 -1101.77766194162 -0.000000000187 -1101.77766194164 -0.000000000019 -1101.77766194163 0.000000000007 -1101.77766194 18 1.097520829040e+03 -6.095644203775e+03 2.134285191371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71734714e-02 -6.89144315e-01 2.80365753e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004320675 -0.004435927 0.008335690 0.004138872 0.000031888 0.009638496 0.000616094 0.015480540 -0.062897912 -0.003046819 0.004180567 -0.000675856 0.003068250 -0.003396880 -0.002499230 -0.010168767 0.002308144 -0.013160590 0.010409082 0.004030737 -0.012506275 -0.005091267 -0.002511457 0.003235049 0.005036847 0.000720359 0.004047729 -0.009680392 0.001637024 -0.002472840 0.009794995 -0.000372409 -0.002797183 -0.007617281 0.007009704 -0.010584080 0.007866808 -0.001324929 -0.012445073 0.003948955 -0.001699462 0.002391054 -0.004002750 0.000432489 0.002823688 -0.004001817 0.005392567 -0.008631308 0.004176542 -0.000793397 -0.010062723 0.012293147 0.001027340 -0.003312418 -0.012250464 0.000666668 -0.003580168 0.013673256 -0.001638079 0.000231641 -0.013679001 0.001429713 0.000703066 -0.011602971 -0.002357299 0.005891153 0.011487112 -0.000711213 0.006478013 -0.000749229 -0.019085945 0.077525896 -0.000724756 -0.001231742 0.002134766 0.000674710 0.000081037 0.002456016 0.005014187 -0.002274686 0.003305859 -0.005130926 0.000474811 0.003915278 0.000720972 0.002230392 -0.004131512 -0.000633500 -0.000051170 -0.004707644 0.003589359 0.000540482 -0.001457184 -0.003549772 0.000218173 -0.001606463 -0.005398522 0.001012155 0.001270631 0.005359397 -0.001538265 0.000753094 0.006837549 -0.005389526 -0.001703198 0.007588590 0.003192218 0.003404064 0.006526690 -0.003104839 0.004456460 -0.006615417 0.000728131 0.005262275 -0.006831876 0.005591909 0.000851356 -0.007639402 -0.004356241 0.001356823 -0.001746101 -0.001331939 0.004309788 0.001660293 -0.000811645 0.004453770 0.077525896 0.010623418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1101.79102371373 -1101.79103806714 -0.000014353414 -1101.79103811231 -0.000000045172 -1101.79103813808 -0.000000025771 -1101.79103817170 -0.000000033613 -1101.79103817292 -0.000000001221 -1101.79103817304 -0.000000000122 -1101.79103817303 0.000000000006 -1101.79103817308 -0.000000000045 -1101.79103817 9 1.096592130049e+03 -6.061300441928e+03 2.117537540989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800595 -18.800530 -18.731439 -14.063749 -14.063739 -14.039752 -14.039699 -10.029436 -9.969872 -9.969824 -9.958964 -9.958932 -9.936300 -9.936278 -9.917907 -9.917833 -9.910248 -9.910179 -9.909307 -9.909244 -9.901550 -9.901439 -9.900361 -9.900280 -0.979083 -0.975352 -0.975211 -0.932563 -0.915054 -0.804650 -0.783305 -0.773417 -0.747893 -0.699698 -0.691812 -0.681222 -0.676265 -0.640936 -0.637111 -0.607530 -0.583822 -0.560855 -0.549945 -0.545349 -0.538931 -0.530481 -0.507731 -0.485576 -0.475902 -0.472507 -0.464725 -0.437723 -0.431917 -0.420388 -0.420274 -0.416144 -0.415476 -0.407212 -0.395599 -0.395191 -0.385626 -0.380768 -0.371156 -0.370457 -0.365953 -0.352514 -0.348235 -0.336780 -0.329590 -0.329329 -0.312169 -0.312053 -0.307640 -0.286972 -0.286584 -0.280655 -0.280513 -0.250904 -0.245200 -0.233638 -0.229694 -0.211027 -0.208744 -0.207546 -0.188909 -0.178617 -0.083549 -0.070074 -0.027233 -0.026649 -0.003395 0.005725 0.019590 0.020982 0.033971 0.033996 0.070319 0.081003 0.084669 0.084837 0.100391 0.101552 0.115891 0.116038 0.130127 0.136695 0.142186 0.144084 0.145824 0.146299 0.152674 0.160709 0.161205 0.161248 0.164231 0.165243 0.171974 0.182925 0.186066 0.189591 0.206890 0.209888 0.222669 0.222753 0.238238 0.241020 0.245732 0.250231 0.258306 0.258928 0.267963 0.268902 0.274563 0.281426 0.286809 0.288661 0.292136 0.292931 0.297826 0.300878 0.307340 0.313794 0.316708 0.325721 0.330020 0.347470 0.347914 0.349151 0.355795 0.364775 0.366500 0.371560 0.374302 0.374795 0.379055 0.385707 0.391288 0.398697 0.401768 0.406758 0.410332 0.411469 0.420698 0.425194 0.426468 0.427976 0.429922 0.438364 0.438700 0.451426 0.455501 0.472843 0.485340 0.498216 0.507531 0.514698 0.521369 0.531257 0.533236 0.536795 0.562676 0.563293 0.588118 0.596326 0.612655 0.614047 0.615993 0.618813 0.630891 0.631544 0.645572 0.646798 0.652218 0.680131 0.682366 0.685366 0.698131 0.728619 0.731453 0.758931 0.771187 0.776721 0.781410 0.793148 0.798355 0.808580 0.824587 0.844169 0.844502 0.867589 0.903125 0.905548 0.918138 0.919034 0.943497 0.950095 0.988791 0.993012 0.996900 1.005986 1.020656 1.023710 1.028839 1.038099 1.038121 1.056247 1.057444 1.066792 1.092314 1.095418 1.113996 1.121340 1.147934 1.173115 1.186895 1.189295 1.193962 1.261987 1.268216 1.286074 1.302149 1.311319 1.330299 1.350465 1.360833 1.472229 1.474741 1.526237 1.561879 1.663727 1.778486 1.779865 22.276403 22.279197 22.362190 22.503181 22.503336 22.529799 22.529891 22.580183 22.580300 22.608011 22.610320 22.670220 22.670695 22.697386 22.699124 22.780250 22.780646 31.418353 31.426391 31.523413 31.549688 41.544685 41.550969 41.551237 29.116595 29.116598 29.117375 22.045529 22.045546 22.046787 22.046793 15.959949 15.956064 15.956070 15.958375 15.958380 15.953705 15.953719 15.953804 15.953805 15.956040 15.956040 15.954679 15.954682 15.954500 15.954494 15.955756 15.955751 2.192845 2.533975 2.532767 2.060159 2.471320 1.928051 1.621270 1.621047 1.903624 1.631702 1.707426 1.682117 1.717486 1.672529 1.683870 1.727577 1.635427 1.663942 1.525699 1.512238 1.553410 1.684517 1.527495 1.346292 1.544101 1.510783 1.490826 1.486909 1.540787 1.164330 1.163218 1.299633 1.306169 1.366092 1.311706 1.298845 1.393945 1.469381 1.398085 1.367323 1.316492 2.393508 1.083513 1.254318 1.527310 1.528731 1.481581 1.482843 1.558854 1.996188 1.998237 1.514091 1.497255 1.311055 1.556466 1.863291 1.892348 2.158240 1.813201 1.514479 1.790326 1.733783 1.643161 1.697381 1.583285 1.594080 1.771693 1.614541 2.140055 1.462670 1.918362 1.919295 1.401064 2.256647 1.171642 1.201573 1.431263 1.406252 1.815873 1.818437 1.689385 1.315107 1.461789 1.625326 1.277520 1.810052 1.476443 1.397274 1.176741 1.173470 1.806534 1.752180 1.328849 1.826868 1.856594 1.463106 1.727477 1.453388 1.137237 1.136630 1.357393 1.303639 1.383792 1.569198 1.273560 1.331549 1.300575 1.736336 1.321363 1.989008 1.532577 1.393470 2.151083 2.123910 2.258749 1.388386 1.110816 1.327825 1.418146 1.476724 1.310728 1.396753 1.393122 2.233449 1.876101 1.739938 1.884060 2.119431 1.481270 1.447084 2.017066 2.281760 2.334817 1.528573 1.501324 1.858961 2.000781 2.058431 2.083476 1.620815 2.010845 1.602642 2.209919 1.879611 2.108031 2.593761 2.531560 2.355305 2.127317 1.679522 1.553884 1.926650 2.888114 2.546058 1.799566 1.972361 2.435712 2.418807 2.264589 2.337769 2.634989 2.248658 2.410659 2.221014 2.120820 2.557353 2.165903 2.095834 2.119061 2.773379 2.289438 2.521615 2.514076 2.641611 2.480226 2.617858 2.668866 2.679867 2.893342 2.764276 2.746938 2.730403 2.762553 2.951673 2.866191 2.793659 2.654190 2.764198 2.898577 2.878595 2.858637 2.873696 2.949953 2.900926 2.840090 2.972048 2.883411 2.840179 2.824603 2.497361 2.497891 2.641042 2.625748 2.709470 2.693419 2.551284 2.595192 2.660600 2.744286 2.794031 2.816853 2.730479 2.762440 2.776422 2.765699 3.121864 2.845403 3.270179 3.327598 3.266284 3.529249 2.916344 2.927677 3.817255 3.963525 5.076805 5.406624 5.407441 57.411459 57.411656 57.397085 57.391748 57.391766 57.408461 57.408458 57.404469 57.404491 57.403315 57.403433 57.395357 57.395339 57.396160 57.395983 57.381501 57.381503 80.092239 80.094389 80.045827 80.048811 105.847130 105.841705 105.841680 1.096592130049D+03 PT4415.600S 2018-01-16T10:12:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.290466 -0.290501 -0.152663 0.057834 0.057860 -0.432896 -0.432970 0.264384 0.264509 0.233913 0.233888 -0.348883 -0.348974 -0.366944 -0.366962 -0.250099 -0.250133 -0.229367 -0.229370 -0.392603 -0.392522 -0.536450 -0.536303 0.316006 0.283457 0.283469 0.244170 0.244158 0.232810 0.232833 0.227794 0.227791 0.254270 0.254207 0.226653 0.226086 0.240471 0.240439 0.226624 0.226021 0.274231 0.274228 0.00000 -14.03975 -14.03970 -10.02944 -9.96987 -9.96982 -9.95896 -9.95893 -9.93630 -9.93628 -9.91791 -9.91783 -9.91025 -9.91018 -9.90931 -9.90924 -9.90155 -9.90144 -9.90036 -9.90028 -0.97908 -0.97535 -0.97521 -0.93256 -0.91505 -0.80465 -0.78330 -0.77342 -0.74789 -0.69970 -0.69181 -0.68122 -0.67626 -0.64094 -0.63711 -0.60753 -0.58382 -0.56085 -0.54995 -0.54535 -0.53893 -0.53048 -0.50773 -0.48558 -0.47590 -0.47251 -0.46473 -0.43772 -0.43192 -0.42039 -0.42027 -0.41614 -0.41548 -0.40721 -0.39560 -0.39519 -0.38563 -0.38077 -0.37116 -0.37046 -0.36595 -0.35251 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13231 0.85940 0.94163 0.90322 1.14808 1.26254 1.02365 0.35655 0.43725 0.22816 1.13231 0.85940 0.94164 0.90320 1.14482 1.30923 0.98017 0.35270 0.48046 0.18880 1.13255 0.85915 0.98188 0.83769 1.29858 1.05161 1.02536 0.43310 0.36571 0.21911 1.15990 0.83011 0.90159 0.77806 0.83893 0.90887 1.11460 -0.06671 0.25660 0.22678 1.15990 0.83011 0.90153 0.77787 0.84117 0.86579 1.15569 -0.06685 0.26127 0.22234 1.15918 0.83113 0.83091 0.72302 0.92133 1.17567 0.99553 0.13101 0.44238 0.20987 1.15918 0.83113 0.83087 0.72306 0.92236 1.20523 0.96502 0.13126 0.48172 0.17039 1.17431 0.81393 0.75335 0.43783 0.89177 0.82430 0.90563 -0.12253 0.16894 -0.13529 1.17431 0.81393 0.75334 0.43790 0.89168 0.81105 0.91898 -0.12467 0.22285 -0.18690 1.17446 0.81387 0.77271 0.34971 0.95654 0.80806 0.76241 -0.02124 0.17232 -0.00578 1.17446 0.81387 0.77271 0.34965 0.95825 0.81210 0.75663 -0.02365 0.20662 -0.03741 1.17439 0.81401 0.75484 0.56617 0.94880 0.76471 0.89337 0.11234 0.20814 0.11140 1.17439 0.81401 0.75485 0.56617 0.95017 0.74126 0.91547 0.11510 0.21735 0.09913 1.17431 0.81415 0.74708 0.51709 0.90876 0.82147 0.91053 0.10639 0.26122 0.08940 1.17431 0.81415 0.74708 0.51706 0.90968 0.80505 0.92599 0.10905 0.28406 0.06397 1.17438 0.81416 0.75175 0.52880 0.90851 0.79130 0.91560 -0.03188 0.23407 0.15960 1.17438 0.81416 0.75174 0.52881 0.90837 0.77142 0.93568 -0.03370 0.24992 0.14565 1.17442 0.81413 0.75573 0.53435 0.93871 0.77089 0.88861 0.11598 0.20606 0.03244 1.17442 0.81413 0.75573 0.53430 0.93871 0.75168 0.90784 0.11319 0.24015 0.00110 1.17433 0.81412 0.76280 0.51335 0.89118 0.80908 0.91066 0.03816 0.23351 0.23028 1.17433 0.81412 0.76276 0.51343 0.88973 0.79389 0.92727 0.03629 0.23774 0.22784 1.17435 0.81431 0.74824 0.68662 0.83109 0.93985 0.86267 0.13528 0.17868 0.16389 1.17435 0.81431 0.74823 0.68663 0.82470 0.96691 0.84196 0.13152 0.18958 0.15679 1.17446 0.81454 0.79763 0.07320 0.84001 0.79845 0.86123 0.11395 0.14005 0.04252 0.51052 0.20396 0.51052 0.20388 0.51598 0.24550 0.51601 0.24550 0.51536 0.25376 0.51536 0.25373 0.51586 0.25811 0.51586 0.25813 0.51046 0.24595 0.51043 0.24603 0.51142 0.26386 0.51148 0.26442 0.51318 0.24465 0.51318 0.24466 0.51142 0.26399 0.51146 0.26431 0.49502 0.24450 0.49500 0.24448 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.292774 -0.292728 -0.204739 0.051291 0.051178 -0.420019 -0.420216 0.287758 0.287530 0.216960 0.216776 -0.348181 -0.347919 -0.350385 -0.350406 -0.246295 -0.246446 -0.231326 -0.231248 -0.377463 -0.377413 -0.534986 -0.534970 0.343967 0.285511 0.285603 0.238525 0.238491 0.230882 0.230908 0.226031 0.226013 0.243591 0.243542 0.224719 0.224101 0.242161 0.242161 0.224589 0.224229 0.260479 0.260518 0.00000 -2.82499138e-02 -7.79764264e-01 3.14725445e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0718 -1.9820 7.9995 8.2417 -72.9144 -144.5594 -128.8046 -9.2822 -1.8357 -4.6298 42.5117 -29.1333 -13.3784 -9.2822 -1.8357 -4.6298 -3.9713 -5.7256 103.3296 18.7715 -37.5903 158.9870 -13.9862 -2.7806 36.2987 -32.2842 -17867.3730 -494.9499 -1810.1126 370.7887 9.5642 1056.1767 203.7386 117.8395 149.1376 -4130.9781 -3393.0219 -407.7902 -203.5467 99.3008 276.0798 0 -1101.7910382 4.115E-9 4.37E-6 31.6064314,-21.6598845,-9.9465469,-6.9011122,-1.3647869,-3.4421402 C01 [X(C17H18N4O3)] -0.0282499 -0.7797643 3.1472545 @ -0.000001202 -0.000004066 -0.000006544 0.000000214 0.000020349 -0.000003856 0.000001420 -0.000003009 0.000008280 -0.000004593 -0.000003778 0.000012421 0.000003557 0.000001307 0.000007963 0.000002308 -0.000001894 -0.000003959 0.000005701 0.000000090 -0.000006627 0.000000812 0.000003216 0.000005718 0.000006686 -0.000003257 0.000000568 0.000001267 0.000003841 -0.000001715 -0.000005087 -0.000010927 -0.000002724 0.000000184 0.000003572 -0.000003335 0.000001304 -0.000000299 0.000000443 0.000001564 -0.000005297 0.000007073 -0.000001167 0.000002815 0.000006044 -0.000001509 -0.000000469 0.000001509 0.000000323 0.000000274 -0.000001449 0.000001598 -0.000001394 0.000002268 -0.000000449 0.000002297 -0.000002250 -0.000011597 0.000003697 -0.000001016 0.000006505 -0.000005393 -0.000003376 0.000005423 0.000000978 0.000000945 -0.000007877 -0.000012859 -0.000002657 -0.000006722 0.000008099 -0.000009366 0.000001262 -0.000000255 0.000000384 -0.000000620 0.000000915 -0.000001091 -0.000001151 0.000000855 0.000001806 0.000002101 0.000000772 -0.000002346 0.000002205 0.000000748 0.000000856 -0.000001110 0.000001465 -0.000001119 0.000000221 0.000001807 -0.000000087 0.000000878 0.000000010 -0.000004102 0.000003514 -0.000001645 -0.000001226 -0.000003343 0.000000671 -0.000000013 -0.000003230 -0.000000374 0.000003281 -0.000000824 -0.000001304 0.000002002 -0.000000850 -0.000001919 0.000000281 -0.000000314 -0.000002608 -0.000000824 0.000002547 0.000000089 0.000003244 0.000000827 0.000001621 -0.000003716 0.000007224 -0.000004125 -0.000002197 -0.000007999 0.000005385 0.000000510 308.2068999999998 AuxInfo=1/0/N:22,23,16,17,18,19,12,13,14,15,20,21,8,9,10,11,24,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:42OOO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s1s8;s2s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s4s8;s5s9;s1;s2;s3s6s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000241318 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H18N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2068999999998 0 1 AuxInfo=1/0/N:22,23,16,17,18,19,12,13,14,15,20,21,8,9,10,11,24,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:42OOO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s1s8;s2s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s4s8;s5s9;s1;s2;s3s6s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23802.inp" -scrdir="/scratch/" chk=000241318-Freq.chk nprocshared=4 mem=7GB #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 000241318 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000026 0.097465 0.026654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.134883e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1745.3797560145 276 648 276 86 86 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2068999999998 AuxInfo=1/0/N:22,23,16,17,18,19,12,13,14,15,20,21,8,9,10,11,24,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:42OOO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s1s8;s2s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s4s8;s5s9;s1;s2;s3s6s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.262918 0.000000 6.898495 6.900896 0.000000 4.086879 8.417304 2.828311 0.000000 8.412987 4.087801 2.828330 4.813477 0.000000 4.865378 7.059753 2.368467 1.378901 3.611819 0.000000 7.057354 4.867850 2.368529 3.612500 1.378719 2.320844 0.000000 2.402047 10.678007 5.117003 2.417486 7.221044 3.665647 5.977643 0.000000 10.673156 2.402034 5.116211 7.220981 2.417016 5.976774 3.665558 9.619374 0.000000 1.407595 11.645044 6.488643 3.708332 8.416615 4.806797 7.115533 1.430935 10.778163 0.000000 11.641840 1.407675 6.488859 8.418194 3.708345 7.115872 4.807787 10.779967 1.430875 11.867617 0.000000 3.703836 11.282619 5.072499 2.883372 7.550438 4.261736 6.446038 1.421247 9.964716 2.449428 11.221795 0.000000 11.274482 3.703869 5.068742 7.547211 2.881643 6.442831 4.259862 9.961325 1.421271 11.216552 2.449398 10.115914 0.000000 2.488065 13.017544 7.558910 4.889451 9.681055 6.095161 8.413159 2.473294 12.068938 1.414637 13.197232 2.829040 12.433162 0.000000 13.012772 2.488397 7.557647 9.681281 4.888779 8.412447 6.095422 12.069288 2.473055 13.195699 1.414672 12.437034 2.828633 14.506954 0.000000 4.234666 12.687560 6.376732 4.290847 8.930806 5.668657 7.847983 2.463973 11.340904 2.829186 12.612359 1.408115 11.442212 2.454413 13.812977 0.000000 12.678349 4.235051 6.372158 8.926885 4.289091 7.844333 5.666803 11.336603 2.464150 12.606089 2.829498 11.441320 1.408074 13.808026 2.454338 12.745547 0.000000 3.759129 13.490411 7.505511 5.116015 9.903090 6.448920 8.727037 2.844270 12.318545 2.444175 13.532671 2.441497 12.530119 1.412934 14.786002 1.414948 13.866534 0.000000 13.482955 3.759588 7.502339 9.900983 5.114768 8.724684 6.448097 12.316224 2.844313 13.528356 2.444483 12.531315 2.441267 14.783107 1.412996 13.868722 1.414878 14.934572 0.000000 2.767551 9.241503 4.138864 1.319418 5.910735 2.301917 4.616446 1.465469 8.277189 2.505885 9.391283 2.522892 8.718520 3.807195 10.704814 3.813524 10.112556 4.309600 11.022955 0.000000 9.238363 2.768580 4.139211 5.911779 1.319417 4.616456 2.302287 8.278400 1.465510 9.390906 2.506487 8.722762 2.522353 10.705777 3.807497 10.117559 3.813280 11.026240 4.309702 6.902324 0.000000 1.464089 12.416373 8.356721 5.549961 9.775753 6.279396 8.411501 3.744959 11.981775 2.459574 12.885911 4.908288 12.643871 2.877965 14.272510 5.133347 14.047715 4.290471 14.805109 4.230839 10.534672 0.000000 12.416605 1.464138 8.359884 9.780912 5.550934 8.414113 6.282119 11.987626 3.745189 12.889909 2.459976 12.653537 4.908665 14.278372 2.878982 14.058740 5.134237 14.814158 4.291557 10.538352 4.231953 13.498449 0.000000 6.261555 6.264091 1.246213 2.418720 2.418514 1.420004 1.420127 4.835819 4.835262 6.091771 6.092329 5.136873 5.133849 7.306814 7.306233 6.524635 6.521184 7.485540 7.483364 3.603936 3.604276 7.687855 7.690839 0.000000 4.559171 10.712439 4.208476 2.536562 6.840305 3.860044 5.852130 2.158718 9.232997 3.431097 10.539481 1.094700 9.276573 3.923482 11.700064 2.186761 10.568712 3.443369 11.707964 2.715477 8.068245 5.861728 12.119143 4.474345 0.000000 10.702634 4.559088 4.202883 6.835070 2.534031 5.847413 3.856775 9.227594 2.158640 10.532332 3.430996 9.274435 1.094697 11.694221 3.923072 10.567433 2.186646 11.704653 3.443126 8.062204 2.714384 12.107671 5.861973 4.469680 8.389330 0.000000 2.765644 13.796499 8.582610 5.857075 10.601036 6.992949 9.302475 3.468510 12.965442 2.187307 14.049131 3.922743 13.389375 1.093784 15.381471 3.440713 14.773940 2.171599 15.711990 4.691189 11.576410 2.557545 15.014065 8.260796 5.017244 12.681846 0.000000 13.792995 2.766053 8.581972 10.602317 5.856685 9.302562 6.993796 12.967025 3.468247 14.048896 2.187262 13.394455 3.922261 15.382818 1.093711 14.780182 3.440464 15.716250 2.171416 11.576544 4.691694 15.009662 2.558826 8.260893 12.688789 5.016759 16.228419 0.000000 5.329195 13.232650 6.664061 4.951291 9.355127 6.318992 8.374836 3.453329 11.736422 3.923917 13.055233 2.173904 11.713819 3.445964 14.197326 1.094732 12.966475 2.181529 14.151468 4.694644 10.590549 6.204902 14.633912 6.999163 2.525025 10.782699 4.342878 15.196302 0.000000 13.221280 5.329575 6.657785 9.349221 4.949052 8.369806 6.316249 11.729839 3.453470 13.046640 3.924229 11.710518 2.173892 14.189909 3.445975 12.963972 1.094731 14.146736 2.181552 10.583605 4.694143 14.620364 6.205857 6.994363 10.781603 2.524906 15.187603 4.342711 13.097510 0.000000 4.652664 14.577617 8.502532 6.191242 10.959250 7.533841 9.801448 3.939929 13.375509 3.433998 14.603352 3.436095 13.550623 2.171366 15.845587 2.182288 14.873147 1.095665 15.965315 5.405223 12.097560 4.937668 15.905022 8.540852 4.354898 12.701748 2.489088 16.784722 2.516887 15.119477 0.000000 14.569475 4.653025 8.498944 10.956704 6.189933 9.798806 7.532916 13.372625 3.939969 14.598394 3.434207 13.551293 3.435973 15.842025 2.171374 14.874815 2.182331 15.964721 1.095664 12.093797 5.405324 15.895088 4.938687 8.538403 12.704569 4.354793 16.779739 2.488766 15.123761 2.517116 16.986358 0.000000 2.346464 9.019494 4.766564 2.132964 6.069016 2.566096 4.712699 2.196274 8.330830 2.684773 9.327007 3.488569 8.934322 4.096530 10.686941 4.659400 10.339247 4.896511 11.137401 1.105421 6.902142 3.722175 10.235751 3.982908 3.806427 8.389796 4.791937 11.490774 5.623212 10.904506 5.971703 12.223765 0.000000 9.018967 2.348642 4.767803 6.071747 2.133194 4.714031 2.567206 8.333974 2.196608 9.328880 2.686256 8.939968 3.488404 10.689999 4.097956 10.345595 4.659827 11.142396 4.897579 6.904056 1.105467 10.235352 3.724427 3.984267 8.396824 3.805456 11.492859 4.793758 10.912440 5.623324 12.229199 5.972811 6.735067 0.000000 2.132230 13.102645 8.826392 6.051202 10.359406 6.851076 9.021626 4.110230 12.588880 2.781293 13.526558 5.129926 13.194386 2.863944 14.895792 5.178690 14.587986 4.210150 15.383137 4.752697 11.163389 1.107142 14.203957 8.232735 6.123653 12.620863 2.356832 15.652585 6.204338 15.121731 4.725261 16.464667 4.347205 10.913640 0.000000 2.132582 13.025396 8.880176 6.058872 10.374118 6.859193 9.002784 4.118959 12.593793 2.786221 13.501783 5.139812 13.251152 2.866145 14.892541 5.187060 14.659026 4.215066 15.424543 4.762995 11.141012 1.107207 14.102810 8.251421 6.135447 12.703460 2.351973 15.630108 6.213531 15.225153 4.728476 16.516611 4.361421 10.837750 1.809880 0.000000 2.048391 12.072899 8.631683 5.901855 9.748453 6.412281 8.383746 4.449999 11.842929 3.335129 12.648053 5.734375 12.609858 3.950720 14.048059 6.114907 14.007417 5.358239 14.673407 4.616201 10.388426 1.100021 13.073428 7.830921 6.607509 12.158929 3.651477 14.724886 7.200769 14.647065 6.034847 15.765162 3.871386 9.984599 1.804449 1.804347 0.000000 12.074682 2.048378 8.635857 9.754917 5.902890 8.387092 6.415352 11.850346 4.449987 12.653702 3.335380 12.621096 5.734508 14.055661 3.951648 14.020105 6.115607 14.684219 5.359220 10.393379 4.617107 13.075363 1.100033 7.834658 12.171845 6.607451 14.731029 3.652830 14.662239 7.201519 15.776927 6.035838 9.985898 3.873387 13.806767 13.667006 12.578280 0.000000 13.115167 2.132801 8.841341 10.376040 6.060655 9.033608 6.861329 12.607854 4.117340 13.544078 2.786446 13.218338 5.138746 14.916538 2.869393 14.614644 5.187938 15.408045 4.217771 11.178375 4.759845 14.217339 1.107201 8.245680 12.646267 6.133034 15.671969 2.358293 15.151591 6.214263 16.491249 4.731974 10.923732 4.351761 14.963621 14.765963 13.817482 1.804286 0.000000 13.012013 2.132234 8.871122 10.367099 6.051354 8.995437 6.854152 12.585695 4.112747 13.491224 2.782198 13.246062 5.132285 14.882610 2.863214 14.654079 5.180198 15.417155 4.210202 11.132517 4.758293 14.087738 1.107183 8.244003 12.700735 6.127149 15.618490 2.353504 15.222352 6.206208 16.509409 4.724395 10.827495 4.361447 14.736150 14.751160 13.650465 1.804520 1.809901 0.000000 4.645547 6.771519 3.267263 2.098625 3.825904 1.032651 2.462842 3.980546 6.028939 4.888284 7.021292 4.847082 6.696989 6.262979 8.377300 6.225165 8.100972 6.824530 8.845541 2.516496 4.596083 5.965481 8.044796 2.133394 4.630775 6.246087 7.052852 9.189720 6.985985 8.731924 7.920172 9.935192 2.309962 4.460182 6.588802 6.602161 5.928135 7.898896 8.726573 8.627096 0.000000 6.770974 4.649610 3.267457 3.827416 2.098590 2.463265 1.032652 6.030782 3.981377 7.022291 4.890711 6.700479 4.846203 8.379096 6.264971 8.104819 6.224670 8.848501 6.825353 4.597134 2.517349 8.044821 5.970047 2.133683 6.250584 4.628255 9.190850 7.055649 8.736762 6.984570 9.938376 7.920990 4.459946 2.311740 8.719063 8.635251 7.898721 5.933100 6.598595 6.601267 2.180982 0.000000 C17H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2068999999998 AuxInfo=1/0/N:22,23,16,17,18,19,12,13,14,15,20,21,8,9,10,11,24,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1/rA:42OOO1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;;;s1s8;s2s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s4s8;s5s9;s1;s2;s3s6s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6653622 0.0567145 0.0524267 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= 16290 NPrTT= 83994 LenC2= 11114 LenP2D= 34367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.94D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1101.37831439755 -1101.05229014422 0.326024253327 -1101.67130117764 -0.619011033417 -1101.76033119581 -0.089030018168 -1101.77893200371 -0.018600807901 -1101.78998706123 -0.011055057517 -1101.79092892281 -0.000941861585 -1101.79105110975 -0.000122186938 -1101.79107112238 -0.000020012625 -1101.79105494871 0.000016173666 -1101.79105290737 0.000002041337 -1101.79105551761 -0.000002610238 -1101.79105547777 0.000000039840 -1101.79105554707 -0.000000069298 -1101.79105555052 -0.000000003450 -1101.79105555086 -0.000000000345 -1101.79105555088 -0.000000000015 -1101.79105555090 -0.000000000022 -1101.79105555 18 1.096592054104e+03 -6.061300255845e+03 2.117537390175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272115. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 1.70D+03 3.49D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 5.15D+02 7.91D+00. 126 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.96D+00 1.77D-01. 126 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 7.76D-04 2.84D-03. 96 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.94D-07 6.59D-05. 14 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.39D-11 5.28D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.79D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 616 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 556.514 -0.085 252.292 -4.697 -0.347 99.543 910.482 -0.167 516.486 -7.705 -1.073 150.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3207.700S 2018-01-16T10:26:44.000+01:00 -18.80060 -18.80054 -18.73145 -14.06375 -14.06374 -14.03975 -14.03970 -10.02944 -9.96988 -9.96983 -9.95896 -9.95893 -9.93630 -9.93628 -9.91790 -9.91783 -9.91024 -9.91018 -9.90931 -9.90925 -9.90155 -9.90144 -9.90036 -9.90028 -0.97909 -0.97535 -0.97521 -0.93256 -0.91506 -0.80465 -0.78330 -0.77342 -0.74789 -0.69970 -0.69181 -0.68122 -0.67627 -0.64094 -0.63711 -0.60753 -0.58382 -0.56086 -0.54995 -0.54535 -0.53893 -0.53048 -0.50773 -0.48558 -0.47590 -0.47251 -0.46473 -0.43772 -0.43192 -0.42039 -0.42028 -0.41615 -0.41548 -0.40721 -0.39560 -0.39519 -0.38563 -0.38077 -0.37116 -0.37046 -0.36595 -0.35252 -0.34824 -0.33678 -0.32959 -0.32933 -0.31217 -0.31205 -0.30764 -0.28697 -0.28659 -0.28066 -0.28052 -0.25090 -0.24520 -0.23364 -0.22969 -0.21103 -0.20875 -0.20755 -0.18891 -0.17862 -0.08355 -0.07007 -0.02723 -0.02665 -0.00340 0.00572 0.01959 0.02098 0.03397 0.03399 0.07031 0.08100 0.08467 0.08483 0.10039 0.10155 0.11589 0.11604 0.13013 0.13670 0.14219 0.14408 0.14582 0.14630 0.15267 0.16071 0.16121 0.16125 0.16423 0.16524 0.17198 0.18292 0.18606 0.18960 0.20689 0.20989 0.22266 0.22275 0.23824 0.24102 0.24574 0.25023 0.25831 0.25893 0.26798 0.26889 0.27457 0.28142 0.28680 0.28867 0.29213 0.29293 0.29781 0.30089 0.30732 0.31381 0.31669 0.32569 0.32999 0.34744 0.34789 0.34915 0.35579 0.36475 0.36649 0.37154 0.37431 0.37481 0.37904 0.38570 0.39129 0.39869 0.40176 0.40675 0.41032 0.41145 0.42070 0.42519 0.42647 0.42797 0.42992 0.43833 0.43868 0.45142 0.45549 0.47284 0.48534 0.49819 0.50748 0.51470 0.52137 0.53126 0.53321 0.53681 0.56268 0.56328 0.58811 0.59632 0.61266 0.61404 0.61598 0.61882 0.63090 0.63154 0.64553 0.64678 0.65222 0.68014 0.68234 0.68534 0.69814 0.72861 0.73145 0.75891 0.77117 0.77672 0.78141 0.79316 0.79836 0.80858 0.82458 0.84416 0.84449 0.86758 0.90313 0.90555 0.91813 0.91903 0.94350 0.95008 0.98880 0.99301 0.99691 1.00600 1.02066 1.02373 1.02882 1.03810 1.03812 1.05623 1.05743 1.06679 1.09231 1.09539 1.11399 1.12135 1.14794 1.17310 1.18689 1.18930 1.19396 1.26197 1.26820 1.28605 1.30213 1.31132 1.33029 1.35045 1.36083 1.47222 1.47473 1.52623 1.56188 1.66374 1.77848 1.77986 22.27640 22.27920 22.36218 22.50317 22.50333 22.52980 22.52989 22.58019 22.58030 22.60801 22.61032 22.67022 22.67070 22.69739 22.69912 22.78025 22.78065 31.41835 31.42639 31.52341 31.54969 41.54468 41.55096 41.55123 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.292713 -0.292710 -0.204713 0.051305 0.051191 -0.420048 -0.420208 0.287675 0.287545 0.216837 0.216687 -0.348078 -0.347952 -0.350301 -0.350348 -0.246319 -0.246437 -0.231313 -0.231254 -0.377455 -0.377409 -0.535050 -0.534947 0.343920 0.285476 0.285610 0.238534 0.238485 0.230890 0.230904 0.226036 0.226025 0.243577 0.243542 0.224734 0.224124 0.242180 0.242161 0.224567 0.224240 0.260484 0.260526 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N N N C C C C C C C C C C C C C C C C C -0.292713 -0.292710 -0.204713 0.051305 0.051191 -0.159564 -0.159682 0.287675 0.287545 0.216837 0.216687 -0.062602 -0.062343 -0.111768 -0.111864 -0.015429 -0.015533 -0.005277 -0.005229 -0.133878 -0.133867 0.155988 0.156021 0.343920 0.00000 2.16778090e-03 3.24248044e+00 4.31657015e-03 5.56513503e+02 -8.47062277e-02 2.52292336e+02 -4.69718612e+00 -3.46580229e-01 9.95429552e+01 -4.1784 -0.0013 -0.0010 0.0011 1.9474 6.1499 10.9567 19.7262 22.7324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9542 19.7056 22.7257 53.4414 57.6031 62.6357 99.8787 100.8566 115.7896 130.3845 132.0698 150.7991 163.4789 186.3370 197.4395 212.9528 227.7420 262.5158 263.3616 267.1422 271.0660 321.4175 329.1525 330.0752 378.5879 386.8958 474.0766 479.4650 481.0518 488.8564 510.9931 515.2632 544.6161 548.5660 565.5834 576.3892 598.8975 618.3920 652.6638 686.0689 740.2560 742.0945 742.4942 759.9296 760.1604 762.7832 769.9430 845.6334 859.7562 860.0715 884.0217 943.5149 944.6256 953.6996 954.2766 989.2751 989.5220 993.1322 993.2450 1007.9135 1024.0058 1043.0422 1043.3700 1095.1265 1104.2794 1113.9197 1114.5248 1139.6653 1149.4363 1153.0298 1158.1660 1174.3041 1174.5845 1206.2450 1206.9597 1233.4095 1236.1977 1296.1797 1296.3589 1325.7357 1326.4440 1389.7671 1390.3252 1431.0736 1431.5088 1448.3932 1448.7158 1468.7632 1468.8254 1469.2026 1469.7274 1483.1997 1483.7740 1502.1950 1511.2220 1564.9259 1568.4112 1592.5590 1594.5203 1607.1979 1607.4276 1690.7666 2963.0778 2963.4360 3019.1991 3019.8676 3052.2636 3052.6300 3124.1451 3124.2893 3133.4389 3133.5048 3150.0301 3150.1323 3163.7851 3164.0442 3173.3974 3173.5882 3345.2870 3355.1767 4.4784 6.2743 5.4996 5.8460 4.4152 5.4644 3.3757 3.3311 4.1783 4.4098 5.4765 3.4629 4.4206 5.9524 2.7343 2.2693 2.5954 1.5865 1.5489 3.6933 3.3664 6.0856 3.3557 3.8988 6.3272 6.5388 3.4473 3.1747 3.7978 6.5782 6.8234 1.5464 3.3834 3.4082 5.1058 5.7802 1.3840 4.8151 5.8226 7.7474 6.3679 3.4888 3.5210 1.3090 1.3030 5.6944 6.1053 4.9438 1.4091 1.4085 4.3570 1.4272 1.4144 1.4213 1.4313 8.7271 8.6890 1.3433 1.3435 5.8597 7.6434 2.1080 2.0662 2.6493 2.2867 1.2589 1.2589 2.4813 1.6984 1.4027 2.2803 1.0968 1.0973 1.9518 2.0732 2.3903 2.2787 1.5418 1.5429 1.6911 1.7302 5.9321 6.0184 1.5119 1.5190 1.6661 1.6564 1.0679 1.1693 1.2494 1.3482 1.4362 1.5380 1.9197 1.7143 6.9033 6.6918 6.3615 6.2093 6.4672 6.4578 8.7168 1.0327 1.0327 1.0877 1.0877 1.1041 1.1041 1.0997 1.0997 1.0858 1.0858 1.0900 1.0900 1.0940 1.0940 1.0997 1.0996 1.0750 1.0742 0.0003 0.0014 0.0017 0.0098 0.0086 0.0126 0.0198 0.0200 0.0330 0.0442 0.0563 0.0464 0.0696 0.1218 0.0628 0.0606 0.0793 0.0644 0.0633 0.1553 0.1457 0.3704 0.2142 0.2503 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