Gaussian 09 GINC-KIMIK2156 CBGUSER 000005205 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.20999999999987 0 1 AuxInfo=1/0/N:12,19,20,17,18,15,16,13,14,4,6,11,5,9,10,7,8,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39NC3C3CCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s3;s7;s8;s9s10;s1;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s4;s4;s5;s5;s6;s6;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25885.inp" -scrdir="/scratch/" chk=000005205.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005205 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 5 6 12 3 4 7 5 8 6 21 22 23 24 25 26 9 13 10 14 11 15 11 16 27 28 29 30 31 17 32 18 33 19 34 20 35 19 36 20 37 38 39 1.4716 1.4617 1.4623 1.3571 1.5216 1.4931 1.5232 1.4908 1.5323 1.0986 1.0944 1.0986 1.098 1.0971 1.0986 1.4131 1.4064 1.4116 1.4062 1.5097 1.4056 1.5096 1.4048 1.0974 1.0977 1.0956 1.096 1.0957 1.3969 1.087 1.3961 1.0876 1.3918 1.0873 1.3927 1.0873 1.3891 1.0863 1.39 1.0862 1.0858 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 6 3 3 4 2 2 5 2 2 2 6 6 21 1 1 1 3 3 23 1 1 1 4 4 25 2 2 9 3 3 10 7 7 11 8 8 11 9 9 9 10 10 27 1 1 1 29 29 30 7 7 17 8 8 18 9 9 19 10 10 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 6 12 12 4 7 7 5 8 8 6 21 22 21 22 22 3 23 24 23 24 24 4 25 26 25 26 26 9 13 13 10 14 14 11 15 15 11 16 16 10 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 33 33 19 34 34 20 35 35 19 36 36 20 37 37 17 38 38 18 39 39 109.5875 110.6455 110.9167 120.0232 124.3776 115.5861 120.58 124.6855 114.7134 114.6502 107.7596 111.7116 108.8689 106.6727 106.8928 113.9792 110.1619 107.3972 108.6897 108.7771 107.6405 109.8696 110.6009 111.0764 108.1844 109.9838 107.0465 121.4879 120.4191 118.0764 121.5472 119.9685 118.4447 120.8353 120.0926 119.0202 120.6567 119.9287 119.3816 110.1649 110.3594 110.4095 110.2859 110.4411 105.0774 110.5421 112.3023 110.4837 108.3673 106.6411 108.3044 121.2969 121.2137 117.4818 121.0879 120.9385 117.9719 120.6905 120.41 118.8966 120.6399 120.4188 118.9401 120.1265 119.8747 119.9985 120.0822 119.9095 120.0083 119.7101 120.1252 120.1616 119.8162 120.0658 120.1174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 7 7 3 3 3 7 7 7 3 3 4 4 2 2 2 8 8 8 2 2 5 5 2 2 2 21 21 21 22 22 22 2 2 13 13 2 2 9 9 3 3 14 14 3 3 10 10 7 7 7 15 15 15 7 7 11 11 8 8 8 16 16 16 8 8 11 11 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 13 13 36 36 14 14 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 3 23 24 3 23 24 4 25 26 4 25 26 29 30 31 29 30 31 5 8 5 8 6 21 22 6 21 22 9 13 9 13 1 23 24 1 23 24 10 14 10 14 1 25 26 1 25 26 1 25 26 11 15 11 15 17 32 17 32 11 16 11 16 18 33 18 33 10 27 28 10 27 28 19 34 19 34 9 27 28 9 27 28 20 35 20 35 19 36 19 36 20 37 20 37 17 38 17 38 18 39 18 39 15 38 15 38 16 39 16 39 52.7096 -69.7647 173.2767 175.3263 52.852 -64.1066 -63.9161 176.7206 58.0029 173.6285 54.2652 -64.4525 59.4693 -61.6896 177.2731 -178.6919 60.1491 -60.8882 -0.8129 -179.0539 177.8107 -0.4303 -10.931 110.4425 -132.431 170.3285 -68.298 48.8285 -44.5646 136.946 134.1141 -44.3753 -20.0062 103.2714 -139.7982 158.4016 -78.3208 38.6096 44.851 -137.4724 -133.482 44.1946 43.1986 164.0295 -79.3691 -77.5655 43.2655 159.8668 167.4154 -71.7536 44.8478 4.9474 -177.6989 -176.5289 0.8248 177.7594 -3.2663 -0.7807 178.1936 -4.2999 177.8049 177.9892 0.094 -177.8388 2.6384 -0.0906 -179.6134 63.6911 -174.2878 -58.5587 -113.6906 8.3305 124.0596 -0.2145 -179.5856 177.1871 -2.1841 -64.108 173.8274 58.1231 113.7986 -8.266 -123.9702 -0.1638 179.4366 -178.0859 1.5145 0.1132 179.9269 -178.8981 0.9157 0.1551 -179.8494 179.6917 -0.3128 -0.4702 -179.8341 178.9103 -0.4536 0.2267 179.9243 -179.3795 0.3181 0.5217 179.8854 -179.2918 0.0719 -0.221 -179.9184 179.7835 0.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11482 LenP2D= 37527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.72D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00854 0.00900 0.01054 0.01257 0.01273 0.01414 0.01422 0.01512 0.01625 0.01727 0.01782 0.02058 0.02074 0.02079 0.02082 0.02103 0.02107 0.02121 0.02177 0.02183 0.02184 0.02203 0.02211 0.02265 0.02702 0.03242 0.04454 0.04607 0.05501 0.06037 0.06072 0.06596 0.07097 0.07490 0.07561 0.08471 0.08943 0.09438 0.09504 0.10107 0.10227 0.10316 0.12203 0.15552 0.15692 0.15937 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16010 0.16079 0.16204 0.17645 0.18382 0.19772 0.20548 0.21959 0.21997 0.22335 0.22607 0.24109 0.24377 0.24629 0.24958 0.25300 0.28185 0.29339 0.29968 0.30166 0.31027 0.31506 0.32721 0.33661 0.33673 0.33850 0.33883 0.33972 0.33987 0.34033 0.34100 0.34153 0.34174 0.34497 0.34981 0.35075 0.35116 0.35128 0.35229 0.35251 0.35271 0.35294 0.35392 0.36524 0.36957 0.38585 0.40935 0.41323 0.41454 0.43916 0.44429 0.45497 0.45649 0.45987 0.46762 0.47011 0.48131 0.50193 RFO step: Lambda=-6.67557670D-07. 1 2 3 0.00188011 0.00000214 0.00000000 0.00000262 0.00000232 0.00000232 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.78349 2.78842 2.78408 2.61103 2.89104 2.82326 2.89460 2.81719 2.90093 2.09445 2.08917 2.12850 2.09218 2.08922 2.12109 2.70542 2.69349 2.70237 2.69352 2.87219 2.67418 2.87364 2.67373 2.08584 2.09506 2.08805 2.11762 2.08699 2.66268 2.06955 2.66326 2.07025 2.66622 2.07259 2.66721 2.07269 2.67155 2.07057 2.67211 2.07071 2.07038 2.07045 1.93068 1.95266 1.98060 2.09169 2.16877 2.02267 2.10957 2.18137 1.99152 1.98056 1.89241 1.92811 1.90575 1.90051 1.85200 1.99119 1.93046 1.89310 1.89528 1.89731 1.85109 1.90818 1.90000 1.94646 1.91908 1.91610 1.87371 2.12679 2.10045 2.05574 2.12320 2.09812 2.06090 2.08224 2.09487 2.10585 2.07500 2.09384 2.11426 1.90740 1.92770 1.90974 1.92784 1.90662 1.88426 1.91476 1.97831 1.91376 1.88213 1.88550 1.88689 2.12553 2.08841 2.06871 2.12091 2.08661 2.07531 2.11708 2.07436 2.09173 2.11497 2.07549 2.09268 2.09276 2.09165 2.09877 2.09326 2.09189 2.09802 2.08031 2.10047 2.10240 2.08222 2.09949 2.10147 0.85576 -1.28690 2.97305 3.08242 0.93976 -1.08348 -1.13608 3.05036 0.98619 2.93586 0.83911 -1.22505 1.00381 -1.10106 3.07188 -3.07975 1.09857 -1.01168 0.00292 3.10092 -3.12697 -0.02897 -0.28428 1.83627 -2.42427 2.84656 -1.31607 0.70657 -0.73981 2.42391 2.41307 -0.70640 -0.28410 1.87762 -2.39905 2.89662 -1.22484 0.78167 0.77677 -2.41272 -2.40581 0.68788 0.83883 2.92384 -1.30167 -1.27424 0.81077 2.86844 2.99400 -1.20417 0.85349 0.03606 -3.12825 -3.12712 -0.00824 3.13168 -0.04545 0.01133 3.11739 -0.03438 3.12044 -3.12905 0.02577 -3.11867 0.05192 -0.02330 -3.13589 1.18916 -2.96974 -0.89783 -1.92958 0.19471 2.26662 0.00597 -3.14158 3.12453 -0.02301 -1.19210 2.96688 0.89681 1.93610 -0.18810 -2.25818 -0.01567 3.13621 3.13946 0.00815 -0.01190 3.12541 -3.11834 0.01897 0.01013 -3.12576 3.12290 -0.01299 -0.00625 3.13522 3.14136 -0.00036 0.00199 -3.13505 3.13320 -0.00384 0.00905 -3.13241 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-0.00018 0.00008 0.00002 -0.00003 0.00005 0.00015 0.00013 0.00018 0.00006 0.00009 0.00017 0.00010 0.00017 0.00001 0.00018 -0.00001 0.00011 0.00001 0.00001 0.00002 -0.00005 0.00002 0.00005 0.00004 0.00092 -0.00012 0.00036 0.00020 0.00014 -0.00035 0.00039 -0.00025 -0.00014 -0.00047 0.00020 -0.00004 -0.00040 0.00047 0.00027 0.00021 -0.00008 0.00001 -0.00015 0.00003 -0.00003 0.00019 -0.00013 0.00044 -0.00039 -0.00019 0.00006 -0.00004 -0.00056 0.00059 -0.00022 0.00005 0.00018 0.00021 -0.00025 0.00004 0.00068 -0.00013 -0.00056 0.00036 -0.00024 0.00032 -0.00036 0.00032 -0.00041 0.00038 0.00011 0.00007 -0.00011 -0.00038 -0.00012 -0.00028 -0.00014 0.00043 0.00000 0.00006 -0.00006 -0.00013 0.00019 -0.00007 0.00002 0.00010 -0.00012 -0.00013 0.00008 0.00005 -0.00011 0.00001 0.00009 0.00020 -0.00009 -0.00011 0.00005 -0.00005 0.00000 -0.00317 -0.00306 -0.00299 -0.00206 -0.00195 -0.00187 0.00112 0.00155 0.00129 0.00023 0.00067 0.00041 0.00005 -0.00017 -0.00014 0.00149 0.00128 0.00131 -0.00052 -0.00042 0.00077 0.00087 -0.00137 -0.00204 -0.00162 -0.00254 -0.00321 -0.00279 -0.00130 -0.00039 -0.00007 0.00084 0.00296 0.00288 0.00279 0.00287 0.00279 0.00270 -0.00001 0.00041 0.00009 0.00051 0.00093 0.00066 0.00038 0.00127 0.00100 0.00073 0.00091 0.00064 0.00036 0.00114 0.00097 0.00023 0.00007 -0.00095 -0.00062 -0.00006 0.00026 -0.00093 -0.00063 -0.00134 -0.00104 0.00045 0.00049 0.00084 0.00089 -0.00137 -0.00173 -0.00218 -0.00120 -0.00157 -0.00201 -0.00009 -0.00027 -0.00025 -0.00043 0.00127 0.00156 0.00207 0.00097 0.00126 0.00177 0.00056 0.00045 0.00086 0.00075 0.00007 -0.00010 -0.00024 -0.00041 -0.00015 0.00014 -0.00019 0.00010 0.00009 -0.00022 0.00027 -0.00004 0.00016 -0.00005 0.00027 0.00007 -0.00008 0.00023 0.00009 0.00040 -0.00036 -0.00016 -0.00065 -0.00045 2.78351 2.78832 2.78383 2.61073 2.89074 2.82329 2.89453 2.81767 2.90120 2.09449 2.08922 2.12831 2.09232 2.08934 2.12110 2.70510 2.69317 2.70228 2.69334 2.87227 2.67420 2.87361 2.67378 2.08600 2.09518 2.08822 2.11768 2.08707 2.66285 2.06965 2.66343 2.07026 2.66640 2.07258 2.66732 2.07270 2.67155 2.07059 2.67205 2.07073 2.07044 2.07049 1.93160 1.95254 1.98095 2.09189 2.16891 2.02232 2.10996 2.18112 1.99137 1.98009 1.89261 1.92808 1.90535 1.90098 1.85227 1.99140 1.93038 1.89310 1.89513 1.89734 1.85106 1.90838 1.89987 1.94690 1.91868 1.91590 1.87377 2.12674 2.09989 2.05633 2.12298 2.09818 2.06109 2.08245 2.09461 2.10589 2.07569 2.09371 2.11371 1.90776 1.92746 1.91006 1.92748 1.90695 1.88386 1.91515 1.97843 1.91384 1.88202 1.88512 1.88676 2.12526 2.08827 2.06914 2.12091 2.08667 2.07524 2.11695 2.07455 2.09167 2.11499 2.07559 2.09256 2.09263 2.09173 2.09881 2.09315 2.09190 2.09811 2.08052 2.10038 2.10229 2.08227 2.09944 2.10147 0.85259 -1.28996 2.97006 3.08036 0.93781 -1.08535 -1.13496 3.05191 0.98748 2.93610 0.83979 -1.22464 1.00386 -1.10123 3.07174 -3.07825 1.09985 -1.01037 0.00240 3.10050 -3.12620 -0.02810 -0.28565 1.83424 -2.42589 2.84402 -1.31929 0.70377 -0.74111 2.42352 2.41300 -0.70555 -0.28114 1.88050 -2.39627 2.89949 -1.22205 0.78437 0.77676 -2.41232 -2.40572 0.68839 0.83976 2.92450 -1.30129 -1.27297 0.81177 2.86916 2.99491 -1.20354 0.85385 0.03720 -3.12727 -3.12689 -0.00817 3.13074 -0.04607 0.01127 3.11765 -0.03531 3.11981 -3.13039 0.02473 -3.11823 0.05241 -0.02246 -3.13500 1.18779 -2.97147 -0.90001 -1.93078 0.19315 2.26461 0.00588 3.14134 3.12428 -0.02344 -1.19082 2.96845 0.89888 1.93708 -0.18684 -2.25640 -0.01511 3.13665 3.14032 0.00890 -0.01183 3.12531 -3.11858 0.01856 0.00998 -3.12562 3.12271 -0.01289 -0.00616 3.13500 -3.14156 -0.00040 0.00215 -3.13510 3.13347 -0.00377 0.00897 -3.13219 -3.12814 0.01388 0.00052 3.13777 3.13611 -0.00984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000037 0.009812 0.001880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.202494e-06 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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 5 6 12 3 4 7 5 8 6 21 22 23 24 25 26 9 13 10 14 11 15 11 16 27 28 29 30 31 17 32 18 33 19 34 20 35 19 36 20 37 38 39 1.473 1.4756 1.4733 1.3817 1.5299 1.494 1.5318 1.4908 1.5351 1.1083 1.1055 1.1264 1.1071 1.1056 1.1224 1.4316 1.4253 1.43 1.4254 1.5199 1.4151 1.5207 1.4149 1.1038 1.1087 1.1049 1.1206 1.1044 1.409 1.0952 1.4093 1.0955 1.4109 1.0968 1.4114 1.0968 1.4137 1.0957 1.414 1.0958 1.0956 1.0956 -DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 6 3 3 4 2 2 5 2 2 2 6 6 21 1 1 1 3 3 23 1 1 1 4 4 25 2 2 9 3 3 10 7 7 11 8 8 11 9 9 9 10 10 27 1 1 1 29 29 30 7 7 17 8 8 18 9 9 19 10 10 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 6 12 12 4 7 7 5 8 8 6 21 22 21 22 22 3 23 24 23 24 24 4 25 26 25 26 26 9 13 13 10 14 14 11 15 15 11 16 16 10 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 33 33 19 34 34 20 35 35 19 36 36 20 37 37 17 38 38 18 39 39 110.6196 111.8793 113.48 119.845 124.2616 115.8902 120.8693 124.9834 114.1054 113.4776 108.427 110.4728 109.1915 108.8912 106.112 114.087 110.6072 108.4664 108.5915 108.7077 106.0597 109.3307 108.8618 111.5242 109.9549 109.7842 107.3554 121.856 120.347 117.7854 121.6505 120.2137 118.081 119.3035 120.0271 120.6565 118.8889 119.9682 121.1385 109.2858 110.449 109.4199 110.4572 109.2415 107.9603 109.7078 113.3491 109.6506 107.838 108.031 108.1107 121.7841 119.6571 118.5283 121.5192 119.5541 118.9063 121.2995 118.8521 119.8475 121.1787 118.9169 119.9018 119.9065 119.8427 120.2504 119.935 119.8565 120.2077 119.1932 120.3479 120.4589 119.3024 120.292 120.4051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 7 7 3 3 3 7 7 7 3 3 4 4 2 2 2 8 8 8 2 2 5 5 2 2 2 21 21 21 22 22 22 2 2 13 13 2 2 9 9 3 3 14 14 3 3 10 10 7 7 7 15 15 15 7 7 11 11 8 8 8 16 16 16 8 8 11 11 7 7 32 32 8 8 33 33 9 9 34 34 10 10 35 35 13 13 36 36 14 14 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 3 3 3 3 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 3 23 24 3 23 24 4 25 26 4 25 26 29 30 31 29 30 31 5 8 5 8 6 21 22 6 21 22 9 13 9 13 1 23 24 1 23 24 10 14 10 14 1 25 26 1 25 26 1 25 26 11 15 11 15 17 32 17 32 11 16 11 16 18 33 18 33 10 27 28 10 27 28 19 34 19 34 9 27 28 9 27 28 20 35 20 35 19 36 19 36 20 37 20 37 17 38 17 38 18 39 18 39 15 38 15 38 16 39 16 49.0315 -73.7338 170.3432 176.6096 53.8443 -62.0787 -65.0926 174.7725 56.5045 168.2126 48.0777 -70.1902 57.5141 -63.086 176.0058 -176.4565 62.9434 -57.9648 0.1672 177.6694 -179.162 -1.6598 -16.2881 105.2107 -138.9005 163.0957 -75.4055 40.4833 -42.3879 138.8797 138.2588 -40.4735 -16.2778 107.5798 -137.4557 165.9641 -70.1783 44.7862 44.5059 -138.2389 -137.8428 39.4124 48.0616 167.5239 -74.5804 -73.0087 46.4536 164.3493 171.5436 -68.994 48.9016 2.066 -179.2353 -179.1706 -0.4719 179.4321 -2.6039 0.6492 178.6132 -1.9699 178.7882 -179.2815 1.4766 -178.6868 2.9748 -1.3351 -179.6734 68.1337 -170.1534 -51.4417 -110.5566 11.1563 129.868 0.3418 180.0008 179.0227 -1.3183 -68.302 169.9899 51.3833 110.9306 -10.7774 -129.384 -0.8978 179.6913 179.8777 0.4668 -0.6816 179.0728 -178.6678 1.0866 0.5803 -179.0931 178.9291 -0.7442 -0.358 179.6349 -180.0136 -0.0208 0.1142 -179.6251 179.5193 -0.22 0.5188 -179.4741 -179.2347 0.7725 0.0509 179.7899 179.7231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.20999999999987 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4.726411 7.075790 4.138272 7.348639 4.899482 4.207911 4.846469 1.784480 0.000000 2.110536 3.500928 3.916703 2.176520 3.376115 1.105567 4.726536 5.395206 5.923836 6.371545 6.206801 2.624447 5.070289 6.116179 7.111176 7.728659 6.423035 7.520669 7.336990 8.238505 2.420821 2.559148 3.759006 4.197570 0.000000 2.156959 2.944416 3.124656 2.186968 2.681662 1.122432 4.191246 4.453633 5.462819 5.630120 5.815973 2.842960 4.509074 4.919822 6.651963 6.877456 5.899253 6.313576 6.849629 7.179561 3.088007 2.433835 2.607971 3.731280 1.795122 0.000000 6.072492 4.044888 4.028361 5.325391 5.296799 6.394447 3.459046 3.454496 2.168103 2.168879 1.103781 7.391406 4.610679 4.612095 2.642476 2.652352 4.853137 4.858120 4.049677 4.058744 5.252913 5.907324 6.056591 5.249764 7.233949 6.913649 0.000000 4.402271 2.778316 2.756379 3.868584 3.838073 4.810731 2.780037 2.769083 2.158640 2.157015 1.108656 5.716300 4.137974 4.122428 3.319550 3.320093 4.847556 4.833387 4.524051 4.517076 3.707793 4.646021 4.765791 3.829564 5.589973 5.472159 1.789450 0.000000 2.118810 4.854939 4.131154 4.561696 2.675456 3.412822 6.325397 5.049085 7.019536 6.135430 6.492472 1.104946 7.299240 5.244088 8.429209 7.172963 8.662541 6.430840 9.169929 7.312175 4.748348 5.490402 2.972012 2.453164 3.638985 3.838416 7.398411 5.756189 0.000000 2.175985 4.749115 4.192564 4.260860 2.781428 2.810693 6.225472 5.245391 7.195267 6.539304 6.994681 1.120598 6.931040 5.296579 8.556169 7.615589 8.335774 6.584794 9.069829 7.647711 4.770237 4.926093 2.530914 3.158344 3.020523 2.733879 8.022116 6.436511 1.798676 0.000000 2.117665 4.880733 4.634468 4.040574 3.393454 2.708777 6.323935 5.890301 7.264335 6.969447 7.061869 1.104386 7.027454 6.307566 8.609644 8.184507 8.412003 7.630678 9.127034 8.484688 4.134726 4.769619 3.706116 3.673431 2.394365 3.221881 8.029668 6.287161 1.787739 1.801338 0.000000 5.031669 2.743367 3.963791 2.758797 4.998031 3.963659 2.185337 4.788149 3.444002 5.146863 4.728051 6.336969 1.095156 5.758319 3.899222 6.304578 2.158399 6.814567 3.426163 7.058046 3.341724 2.004194 5.277315 5.956060 4.529684 3.924448 5.586855 4.894667 7.137641 6.537210 6.659200 0.000000 4.116100 3.953520 2.737142 4.952628 2.700989 4.709879 4.794249 2.184541 5.151377 3.445050 4.722343 4.730846 5.761951 1.095528 6.314549 3.903440 6.820481 2.163112 7.070284 3.429970 5.746079 5.582745 2.151861 2.804046 5.758440 4.424315 5.584169 4.871297 4.758294 4.561374 5.803751 5.907693 0.000000 7.373016 4.723154 5.219802 5.882547 6.709376 7.236614 3.452571 4.811536 2.168717 3.709435 2.741494 8.814893 3.901202 5.926851 1.096769 4.058253 3.432068 6.150571 2.175741 5.336521 5.885979 6.043713 7.329128 6.983418 8.030780 7.604212 2.374214 3.584732 9.064045 9.339570 9.378879 4.995985 6.834278 0.000000 7.032150 5.238649 4.716915 6.729901 5.850130 7.524229 4.821886 3.450863 3.719726 2.169255 2.752861 8.186915 5.919456 3.904876 4.057882 1.096818 6.135710 3.434123 5.325206 2.176836 6.963262 7.314789 6.278084 5.645111 8.523199 7.781452 2.391081 3.593259 8.061857 8.596628 9.043455 6.824926 5.000253 3.667150 0.000000 7.344541 4.705468 5.858896 5.035678 7.152389 6.386372 3.462812 6.253455 3.931377 6.106615 5.451059 8.720380 2.173119 7.249238 3.433286 6.961475 1.095701 7.983006 2.181718 7.856796 5.333127 4.358519 7.474445 7.986045 6.917436 6.395592 5.930316 5.923353 9.443394 8.971097 9.049925 2.477405 7.642738 4.343494 7.151463 0.000000 6.447174 5.860836 4.701307 7.126783 4.979853 7.113193 6.268242 3.461017 6.121714 3.931805 5.452421 7.044554 7.254290 2.173606 6.981018 3.434792 7.989317 1.095774 7.873650 2.181589 7.830072 7.727342 4.602359 4.753131 8.181153 6.871825 5.935434 5.906990 6.857762 6.913961 8.134447 7.640145 2.484447 7.172642 4.344769 8.842175 0.000000 8.297411 5.453995 6.352452 6.254040 7.844089 7.711941 3.960299 6.280342 3.454036 5.573415 4.729965 9.761887 3.439211 7.335940 2.180138 6.077025 2.183862 7.724854 1.095599 7.157020 6.357073 5.957579 8.318685 8.413508 8.380029 7.905931 4.732691 5.444813 10.260225 10.161188 10.208037 4.331651 8.041251 2.510316 5.883664 2.521127 8.661094 0.000000 7.624246 6.360608 5.446090 7.839363 6.204686 8.255039 6.290813 3.955777 5.586540 3.452845 4.736144 8.503488 7.328891 3.439665 6.088442 2.180041 7.714583 2.183585 7.157865 1.095635 8.327134 8.436659 6.229802 5.899957 9.330801 8.248718 4.744792 5.440003 8.279289 8.644110 9.520202 8.026762 4.335796 5.899542 2.510859 8.642126 2.519870 7.746772 0.000000 0.4121911 0.3301421 0.2021883 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= 232 232 232 233 233 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11470 LenP2D= 37404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.94D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -788.768532378109 -788.885846031459 -0.117313653351 -789.061049116865 -0.175203085406 -789.060085921792 0.000963195073 -789.067013342286 -0.006927420493 -789.067454752835 -0.000441410549 -789.067475971084 -0.000021218249 -789.067477803573 -0.000001832490 -789.067655667738 -0.000177864164 -789.067656031122 -0.000000363384 -789.067655974549 0.000000056573 -789.067656307489 -0.000000332941 -789.067656317868 -0.000000010379 -789.067656318260 -0.000000000392 -789.067656318401 -0.000000000141 -789.067656318440 -0.000000000039 -789.067656318 16 7.858210575815e+02 -4.801246097276e+03 1.741933745661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411478145. IVT= 192844 IEndB= 192844 NGot= 2818572288 MDV= 2413919984 LenX= 2413919984 LenY= 2413862899 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98383731e-01 -9.92263149e-02 -2.37053251e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000445069 -0.000665902 0.003488129 -0.007221978 -0.014066370 -0.000647372 0.004065736 0.013925868 0.004988161 0.003475888 0.001478278 -0.000622933 -0.004795792 -0.001505384 0.010526264 -0.010419584 -0.003705091 0.007626368 0.013152831 0.002550707 -0.000747024 0.006392819 -0.013326982 -0.001615838 -0.005384920 0.008386330 0.007167286 -0.009521611 -0.000550789 0.007069348 0.002417372 -0.001461588 0.004780100 0.001769153 0.000812905 0.010742906 0.001048150 -0.007862744 -0.004116726 0.007257693 0.003035727 -0.004210557 0.000381023 0.004808296 0.002861669 -0.003760871 -0.001979255 0.002661589 0.002029624 -0.009672348 -0.009509069 0.008772477 0.004450273 -0.008947578 -0.014989356 -0.000451658 0.002045207 -0.008118287 0.012269661 0.001472205 -0.001608652 -0.003407515 0.004855506 -0.006569479 -0.004998893 -0.004286051 0.006414509 0.005150537 -0.014134928 0.001108958 0.005312954 0.001293147 0.004852486 -0.002818745 0.002984924 0.002403338 0.001431866 -0.014872778 -0.004576694 0.002324575 0.000439631 0.008121328 -0.003951230 0.001984037 0.000993806 0.005976770 0.002361390 0.006697135 0.001654149 -0.013586756 0.001137651 -0.005812463 0.001730496 0.005963414 -0.001814539 -0.002152220 0.004562032 -0.003748213 -0.002438567 -0.001440406 0.004599264 0.004503458 -0.004672304 -0.001215026 0.004626379 -0.002155081 -0.004475811 -0.004319923 0.002454134 0.004320176 -0.004408254 -0.006882209 -0.001306877 0.000343597 -0.002909263 0.006309085 0.000064778 0.014989356 0.005974036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -789.076157344211 -789.076223337234 -0.000065993023 -789.076220938305 0.000002398929 -789.076224183258 -0.000003244952 -789.076345268645 -0.000121085387 -789.076345737019 -0.000000468374 -789.076345536809 0.000000200210 -789.076345905730 -0.000000368921 -789.076345913651 -0.000000007921 -789.076345913880 -0.000000000229 -789.076345914005 -0.000000000125 -789.076345913983 0.000000000022 -789.076345914 12 7.848819998510e+02 -4.776276902187e+03 1.729994341769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411478145. IVT= 192844 IEndB= 192844 NGot= 2818572288 MDV= 2413919984 LenX= 2413919984 LenY= 2413862899 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -13.987982 -9.921323 -9.917300 -9.911056 -9.910918 -9.910564 -9.910490 -9.910331 -9.910275 -9.909220 -9.901485 -9.901274 -9.900581 -9.900482 -9.900257 -9.899920 -9.899445 -9.899220 -9.897867 -9.894985 -0.845447 -0.790949 -0.770647 -0.734487 -0.712516 -0.698825 -0.672223 -0.667355 -0.655368 -0.625645 -0.604896 -0.579782 -0.564900 -0.535045 -0.533636 -0.518647 -0.512377 -0.468291 -0.455701 -0.434843 -0.430192 -0.424151 -0.416727 -0.404042 -0.399917 -0.394080 -0.382195 -0.378204 -0.370702 -0.367426 -0.363820 -0.356019 -0.350977 -0.338162 -0.332260 -0.326285 -0.322316 -0.315097 -0.309005 -0.303022 -0.294139 -0.291469 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-0.02559 -0.00110 1.17442 0.81375 0.75570 0.43546 0.91974 0.83029 0.82225 -0.10594 0.03009 -0.00227 1.17442 0.81377 0.75638 0.42436 0.85267 0.89392 0.82560 -0.02026 -0.04120 -0.01911 1.17419 0.81410 0.71559 0.78250 0.93097 0.88340 0.89072 0.28961 0.19486 0.15633 1.17429 0.81430 0.73489 0.68443 0.79364 0.94864 0.93444 0.09083 0.23213 0.21868 1.17438 0.81399 0.75103 0.55670 0.92810 0.85528 0.83043 0.10689 0.18791 0.21126 1.17437 0.81399 0.75064 0.56156 0.88292 0.89971 0.83295 0.19996 0.06785 0.20687 1.17438 0.81400 0.75223 0.54675 0.91951 0.86221 0.83438 0.10496 0.17696 0.23659 1.17438 0.81401 0.75191 0.54851 0.87933 0.89946 0.83670 0.21522 0.07469 0.23191 1.17440 0.81413 0.75237 0.53624 0.91597 0.86123 0.83243 0.00866 0.17925 0.18795 1.17440 0.81413 0.75219 0.53808 0.86709 0.90868 0.83334 0.07730 0.10737 0.18962 1.17441 0.81414 0.75479 0.53053 0.93617 0.84948 0.81925 0.14132 0.09349 0.13043 1.17441 0.81414 0.75461 0.52995 0.86731 0.91642 0.82139 0.09251 0.14529 0.12605 0.50994 0.24579 0.51481 0.27580 0.50829 0.31406 0.51361 0.23758 0.51670 0.26480 0.51058 0.30293 0.51542 0.26237 0.50717 0.24990 0.51313 0.26093 0.50865 0.30625 0.51342 0.25710 0.51879 0.25441 0.51799 0.25326 0.51672 0.25135 0.51662 0.25184 0.51647 0.25847 0.51645 0.25877 0.51623 0.25777 0.51625 0.25797 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.066984 0.107794 0.082814 -0.524584 -0.487274 -0.401191 0.287753 0.248704 0.326492 0.339445 -0.832278 -0.626268 -0.415976 -0.390812 -0.421983 -0.426124 -0.262626 -0.262194 -0.244016 -0.242095 0.244265 0.209389 0.177650 0.248809 0.218503 0.186485 0.222215 0.242934 0.225943 0.185098 0.229477 0.226796 0.228750 0.231930 0.231536 0.225055 0.224789 0.226001 0.225778 0.00000 3.09492748e-01 -9.89680460e-02 -2.11413792e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7867 -0.2516 -0.5374 0.9853 -105.4018 -110.2007 -119.4189 -2.3964 -5.5831 3.3039 6.2720 1.4731 -7.7451 -2.3964 -5.5831 3.3039 -27.5979 20.3954 -0.6369 -12.2302 -3.7533 1.1725 -10.0759 4.5886 -25.7344 -16.5660 -3664.7829 -2963.1190 -517.9928 45.4004 14.8791 -39.1304 -37.4338 1.8531 -4.0202 -1123.1286 -759.0834 -596.1805 41.9680 16.1952 26.6564 0 -789.0763459 5.491E-9 7.361E-5 4.6630786,1.0951859,-5.7582645,-1.7816315,-4.1508828,2.4563513 C01 [X(C19H19N1)] 0.3094927 -0.098968 -0.2114138 @ 0.000027823 -0.000129592 -0.000056859 0.000192705 0.000108133 0.000066243 0.000053256 -0.000303181 0.000030070 -0.000140363 -0.000023437 -0.000008056 -0.000057722 0.000141523 0.000004418 0.000037699 0.000106970 0.000069909 -0.000318009 -0.000027522 -0.000061096 -0.000060082 0.000288355 -0.000084914 0.000115300 -0.000026261 0.000024919 0.000085338 -0.000154048 0.000026943 -0.000005472 0.000033765 -0.000157134 -0.000095806 0.000034752 0.000011602 0.000147632 0.000030329 0.000015761 0.000001909 -0.000097967 0.000032078 0.000032904 0.000047956 0.000044133 -0.000020531 -0.000039355 0.000041147 -0.000075566 -0.000042771 0.000030565 -0.000005982 0.000088930 0.000009817 0.000019957 -0.000018852 -0.000063965 0.000019418 0.000007552 -0.000050618 0.000016796 -0.000012680 0.000021527 -0.000063251 -0.000025855 -0.000036413 0.000016265 0.000001858 0.000004918 0.000016230 0.000022141 0.000038003 0.000015274 -0.000044535 0.000058604 -0.000023718 -0.000011724 -0.000059505 -0.000065016 0.000042022 0.000011048 0.000023711 -0.000006358 0.000063269 0.000047458 0.000040746 0.000042285 0.000032391 0.000008010 -0.000051245 0.000019797 -0.000028292 0.000020635 0.000081299 0.000000117 0.000003068 0.000006943 -0.000028534 -0.000019164 -0.000016115 0.000000083 0.000007254 -0.000018354 0.000011581 0.000009425 -0.000006015 -0.000002214 -0.000024784 0.000001630 -0.000000633 -0.000033428 -0.000028698 -0.000015261 0.000012283 -0.000011033 0.000024250 0.000007257 242.20999999999987 AuxInfo=1/0/N:12,19,20,17,18,15,16,13,14,4,6,11,5,9,10,7,8,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39NC3C3CCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s3;s7;s8;s9s10;s1;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s4;s4;s5;s5;s6;s6;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000005205 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:12,19,20,17,18,15,16,13,14,4,6,11,5,9,10,7,8,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39NC3C3CCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s3;s7;s8;s9s10;s1;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s4;s4;s5;s5;s6;s6;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29048.inp" -scrdir="/scratch/" chk=000005205-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 000005205 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000446 0.000110 0.045856 0.011167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.565556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.3242021419 238 556 238 70 70 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 39 39 39 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 0 242.20999999999987 AuxInfo=1/0/N:12,19,20,17,18,15,16,13,14,4,6,11,5,9,10,7,8,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39NC3C3CCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s3;s7;s8;s9s10;s1;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s4;s4;s5;s5;s6;s6;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.868629 0.000000 2.521409 1.381699 0.000000 2.456312 1.529873 2.520618 0.000000 1.472958 2.535184 1.531754 2.928991 0.000000 1.475568 2.562872 2.860582 1.535105 2.424400 0.000000 4.351094 1.494004 2.542713 2.562928 3.943600 3.900730 0.000000 3.837670 2.548237 1.490792 3.934256 2.536532 4.326817 3.077746 0.000000 5.240309 2.557226 3.145950 3.792497 4.635553 5.085182 1.431645 3.108189 0.000000 4.911602 3.162137 2.550454 4.647398 3.765464 5.359581 3.114143 1.430035 2.479766 0.000000 5.052986 2.964959 2.947960 4.298515 4.273073 5.329643 2.547485 2.541374 1.519900 1.520665 0.000000 1.473270 4.321773 3.827365 3.790136 2.440798 2.465791 5.810948 4.971427 6.693018 6.128819 6.404871 0.000000 5.219016 2.532858 3.726302 3.022979 4.997506 4.396943 1.425333 4.319483 2.446150 4.402905 3.841170 6.626062 0.000000 4.435599 3.725637 2.528378 4.970980 2.973313 5.034868 4.327329 1.425350 4.409056 2.448583 3.839714 5.268164 5.413216 0.000000 6.612410 3.846490 4.522677 4.940249 6.030093 6.328856 2.465715 4.341382 1.415114 3.506709 2.550689 8.074840 2.804463 5.518188 0.000000 6.169600 4.537262 3.839809 6.039740 4.904366 6.693580 4.350106 2.463382 3.514561 1.414878 2.557239 7.278695 5.510493 2.808095 4.162644 0.000000 6.597343 3.837330 4.946213 4.385739 6.313093 5.795440 2.476408 5.276893 2.835744 5.052945 4.355491 8.019974 1.409028 6.347786 2.436195 5.942983 0.000000 5.800862 4.949242 3.831373 6.293171 4.332582 6.438956 5.288526 2.473497 5.064700 2.836061 4.356699 6.573956 6.348106 1.409337 5.956508 2.438262 7.077241 0.000000 7.204285 4.358425 5.276640 5.193023 6.758257 6.639613 2.864713 5.293317 2.463271 4.693409 3.854777 8.668071 2.443423 6.400907 1.410905 5.369124 1.413722 6.911488 0.000000 6.554820 5.284294 4.350478 6.752284 5.145289 7.163650 5.302807 2.860150 4.704208 2.462058 3.859006 7.481651 6.394520 2.444296 5.377698 1.411427 6.902068 1.414017 6.457996 0.000000 2.807949 2.154269 3.130007 1.108335 3.498906 2.168767 2.934932 4.487349 3.928549 4.976661 4.336496 4.079673 3.446624 5.657662 5.021244 6.390732 4.661920 6.933303 5.336724 7.251893 0.000000 3.403745 2.178500 3.340863 1.105540 3.858442 2.162804 2.713092 4.644931 4.087013 5.308900 4.914315 4.612465 2.604749 5.631092 5.011394 6.659236 3.910705 6.919810 4.955849 7.369767 1.769381 0.000000 2.146190 3.173313 2.171419 3.542972 1.126353 2.812576 4.504007 2.873124 5.281207 4.268881 5.025667 2.669935 5.399832 2.814560 6.617246 5.245451 6.712619 4.158832 7.247380 5.215132 4.314736 4.276833 0.000000 2.104383 3.328178 2.158674 3.841018 1.107133 3.370525 4.628500 2.674779 5.047320 3.744829 4.348735 2.693852 5.827825 2.958797 6.449606 4.726411 7.075789 4.138272 7.348640 4.899482 4.207910 4.846469 1.784479 0.000000 2.110536 3.500928 3.916703 2.176520 3.376115 1.105567 4.726536 5.395206 5.923836 6.371545 6.206801 2.624448 5.070289 6.116179 7.111176 7.728659 6.423034 7.520670 7.336990 8.238505 2.420821 2.559147 3.759006 4.197570 0.000000 2.156959 2.944416 3.124656 2.186968 2.681661 1.122432 4.191247 4.453633 5.462818 5.630120 5.815973 2.842959 4.509074 4.919821 6.651963 6.877456 5.899252 6.313576 6.849630 7.179560 3.088007 2.433835 2.607971 3.731280 1.795122 0.000000 6.072493 4.044888 4.028360 5.325391 5.296799 6.394448 3.459045 3.454496 2.168103 2.168879 1.103781 7.391406 4.610679 4.612095 2.642476 2.652352 4.853137 4.858121 4.049677 4.058745 5.252913 5.907324 6.056591 5.249765 7.233949 6.913649 0.000000 4.402272 2.778317 2.756379 3.868583 3.838073 4.810731 2.780036 2.769083 2.158640 2.157016 1.108656 5.716300 4.137974 4.122428 3.319550 3.320093 4.847556 4.833387 4.524051 4.517076 3.707793 4.646021 4.765790 3.829565 5.589974 5.472160 1.789450 0.000000 2.118811 4.854940 4.131155 4.561697 2.675456 3.412823 6.325398 5.049085 7.019536 6.135430 6.492473 1.104947 7.299240 5.244087 8.429210 7.172963 8.662541 6.430840 9.169930 7.312175 4.748349 5.490402 2.972012 2.453164 3.638986 3.838417 7.398411 5.756189 0.000000 2.175985 4.749116 4.192565 4.260860 2.781428 2.810693 6.225473 5.245391 7.195267 6.539304 6.994681 1.120598 6.931040 5.296579 8.556170 7.615590 8.335774 6.584794 9.069830 7.647710 4.770237 4.926093 2.530914 3.158344 3.020523 2.733879 8.022117 6.436511 1.798676 0.000000 2.117664 4.880733 4.634468 4.040574 3.393454 2.708776 6.323935 5.890301 7.264334 6.969447 7.061869 1.104386 7.027454 6.307566 8.609644 8.184507 8.412002 7.630678 9.127034 8.484687 4.134726 4.769618 3.706116 3.673431 2.394364 3.221880 8.029668 6.287161 1.787739 1.801338 0.000000 5.031670 2.743367 3.963791 2.758798 4.998031 3.963660 2.185337 4.788149 3.444001 5.146862 4.728051 6.336969 1.095156 5.758319 3.899222 6.304578 2.158398 6.814567 3.426163 7.058045 3.341724 2.004195 5.277314 5.956060 4.529684 3.924448 5.586855 4.894667 7.137642 6.537210 6.659200 0.000000 4.116100 3.953519 2.737142 4.952628 2.700989 4.709879 4.794249 2.184541 5.151376 3.445049 4.722343 4.730846 5.761951 1.095528 6.314549 3.903440 6.820480 2.163112 7.070284 3.429969 5.746079 5.582745 2.151861 2.804046 5.758440 4.424315 5.584169 4.871297 4.758294 4.561374 5.803751 5.907693 0.000000 7.373016 4.723153 5.219801 5.882547 6.709376 7.236614 3.452570 4.811535 2.168717 3.709434 2.741494 8.814892 3.901202 5.926851 1.096768 4.058253 3.432068 6.150571 2.175741 5.336521 5.885979 6.043713 7.329127 6.983418 8.030780 7.604212 2.374214 3.584731 9.064045 9.339570 9.378879 4.995984 6.834277 0.000000 7.032150 5.238648 4.716915 6.729901 5.850131 7.524229 4.821885 3.450863 3.719726 2.169255 2.752860 8.186915 5.919456 3.904876 4.057882 1.096819 6.135710 3.434123 5.325206 2.176837 6.963261 7.314789 6.278084 5.645111 8.523199 7.781452 2.391080 3.593259 8.061858 8.596629 9.043455 6.824925 5.000253 3.667149 0.000000 7.344541 4.705468 5.858896 5.035677 7.152388 6.386372 3.462811 6.253455 3.931377 6.106614 5.451059 8.720379 2.173118 7.249238 3.433286 6.961474 1.095701 7.983006 2.181718 7.856795 5.333126 4.358519 7.474444 7.986045 6.917436 6.395591 5.930316 5.923352 9.443394 8.971097 9.049925 2.477404 7.642737 4.343493 7.151462 0.000000 6.447175 5.860836 4.701307 7.126783 4.979853 7.113193 6.268242 3.461017 6.121713 3.931805 5.452421 7.044554 7.254290 2.173606 6.981018 3.434792 7.989317 1.095773 7.873650 2.181588 7.830072 7.727342 4.602359 4.753131 8.181154 6.871825 5.935435 5.906990 6.857762 6.913961 8.134447 7.640145 2.484447 7.172642 4.344769 8.842175 0.000000 8.297411 5.453995 6.352452 6.254040 7.844089 7.711941 3.960299 6.280342 3.454036 5.573415 4.729965 9.761887 3.439211 7.335940 2.180137 6.077024 2.183862 7.724854 1.095598 7.157020 6.357072 5.957579 8.318684 8.413508 8.380028 7.905931 4.732691 5.444812 10.260226 10.161188 10.208037 4.331650 8.041251 2.510316 5.883663 2.521127 8.661094 0.000000 7.624247 6.360608 5.446090 7.839363 6.204686 8.255040 6.290813 3.955777 5.586541 3.452846 4.736144 8.503488 7.328892 3.439665 6.088443 2.180041 7.714584 2.183585 7.157866 1.095635 8.327134 8.436660 6.229802 5.899957 9.330801 8.248718 4.744793 5.440004 8.279289 8.644110 9.520202 8.026762 4.335796 5.899542 2.510860 8.642126 2.519869 7.746772 0.000000 C19H19N 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 0 242.20999999999987 AuxInfo=1/0/N:12,19,20,17,18,15,16,13,14,4,6,11,5,9,10,7,8,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39NC3C3CCCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s1s4;s2;s3;s7;s8;s9s10;s1;s7;s8;s9;s10;s13;s14;s15s17;s16s18;s4;s4;s5;s5;s6;s6;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4121911 0.3301421 0.2021883 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= 12561 NPrTT= 64023 LenC2= 11470 LenP2D= 37404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.94D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -788.801071365934 -788.907729856317 -0.106658490382 -789.069443193385 -0.161713337068 -789.068214650659 0.001228542726 -789.075260057515 -0.007045406855 -789.076259887129 -0.000999829615 -789.076280156759 -0.000020269630 -789.076282697855 -0.000002541096 -789.076293426020 -0.000010728164 -789.076293722012 -0.000000295992 -789.076293733549 -0.000000011537 -789.076294037275 -0.000000303726 -789.076294052040 -0.000000014765 -789.076294052522 -0.000000000482 -789.076294052628 -0.000000000106 -789.076294052686 -0.000000000058 -789.076294052665 0.000000000021 -789.076294053 17 7.848822686438e+02 -4.776277412117e+03 1.729994647279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296757. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.36D+02 1.49D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.22D+02 2.91D+00. 117 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 4.25D-01 5.43D-02. 117 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.44D-04 7.32D-04. 67 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.47D-08 1.29D-05. 6 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.64D-12 9.62D-08. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.35D-15 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 544 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.444 7.700 250.060 -13.211 4.408 136.782 439.919 15.816 472.008 -47.056 14.921 267.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3883.400S 2017-04-14T06:24:51.000+02:00 -13.98799 -9.92132 -9.91730 -9.91106 -9.91090 -9.91057 -9.91050 -9.91033 -9.91026 -9.90920 -9.90149 -9.90126 -9.90058 -9.90047 -9.90026 -9.89990 -9.89943 -9.89922 -9.89786 -9.89498 -0.84545 -0.79094 -0.77064 -0.73448 -0.71251 -0.69882 -0.67222 -0.66735 -0.65536 -0.62565 -0.60489 -0.57978 -0.56490 -0.53504 -0.53363 -0.51865 -0.51237 -0.46829 -0.45569 -0.43484 -0.43019 -0.42415 -0.41673 -0.40404 -0.39992 -0.39408 -0.38219 -0.37820 -0.37070 -0.36743 -0.36382 -0.35602 -0.35098 -0.33816 -0.33226 -0.32629 -0.32232 -0.31509 -0.30901 -0.30302 -0.29414 -0.29146 -0.28865 -0.27429 -0.24260 -0.22304 -0.21900 -0.20937 -0.18556 -0.16172 -0.05788 -0.03697 -0.03055 -0.02244 0.01769 0.07432 0.08720 0.09144 0.09884 0.10515 0.10684 0.11352 0.11404 0.11984 0.12689 0.13471 0.13723 0.13976 0.14367 0.14792 0.15059 0.15846 0.16358 0.16662 0.17094 0.17382 0.18382 0.19032 0.19573 0.20258 0.20925 0.21555 0.22188 0.22772 0.22846 0.23087 0.23633 0.24096 0.25293 0.26384 0.26709 0.27086 0.27897 0.28672 0.29119 0.29552 0.29888 0.31756 0.32448 0.32659 0.32925 0.33362 0.33747 0.34206 0.34746 0.35265 0.35692 0.36715 0.36852 0.37297 0.37758 0.38312 0.38460 0.38715 0.39153 0.39757 0.39946 0.40577 0.41502 0.41782 0.42340 0.43261 0.44089 0.44621 0.45378 0.45581 0.47048 0.47278 0.49818 0.50205 0.50606 0.51672 0.52789 0.53316 0.53618 0.54833 0.56346 0.57233 0.57578 0.60367 0.60980 0.61700 0.62283 0.62946 0.63249 0.65333 0.66500 0.66690 0.68759 0.68942 0.74119 0.74454 0.75737 0.76388 0.77544 0.82906 0.84860 0.85494 0.86615 0.88315 0.89812 0.91038 0.92722 0.93167 0.94614 0.95983 0.97131 0.98338 1.00143 1.01452 1.02490 1.03038 1.03957 1.05006 1.07748 1.10378 1.11486 1.13328 1.13875 1.14621 1.15941 1.16996 1.18159 1.20231 1.21365 1.23635 1.24597 1.25195 1.27440 1.28644 1.31930 1.34120 1.37880 1.39394 1.46961 1.48811 1.49278 1.58055 22.29370 22.43667 22.51244 22.55352 22.58071 22.58761 22.59187 22.59422 22.63686 22.65026 22.67026 22.68123 22.69392 22.69839 22.71705 22.73271 22.79084 22.80696 22.81518 31.55124 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.066956 0.107959 0.082852 -0.524477 -0.487269 -0.401385 0.287394 0.248743 0.326549 0.339437 -0.832005 -0.626286 -0.415805 -0.390699 -0.422094 -0.426244 -0.262729 -0.262196 -0.243998 -0.242086 0.244224 0.209390 0.177606 0.248806 0.218529 0.186509 0.222183 0.242839 0.225959 0.185114 0.229485 0.226762 0.228739 0.231934 0.231565 0.225108 0.224784 0.225996 0.225763 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 N C C C C C C C C C C C C C C C C C C C -0.066956 0.107959 0.082852 -0.070863 -0.060857 0.003653 0.287394 0.248743 0.326549 0.339437 -0.366983 0.014273 -0.189043 -0.161960 -0.190160 -0.194678 -0.037622 -0.037412 -0.018002 -0.016323 0.00000 3.21115007e-01 -6.70120146e-02 -2.07126590e-01 2.46443671e+02 7.70038235e+00 2.50060142e+02 -1.32111521e+01 4.40751605e+00 1.36782168e+02 -12.2308 -4.0054 -1.1834 -0.0004 -0.0002 0.0005 51.7715 64.2293 77.0671 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.7199 64.2220 77.0459 105.4249 127.5079 162.3164 178.7332 194.2592 234.1098 250.4031 279.9826 301.4607 322.2001 339.7754 350.7342 387.4541 406.7688 428.4146 462.1247 466.5442 500.9313 536.9479 540.9798 545.3040 581.1871 613.0733 625.3517 653.4982 678.8977 740.8484 743.0381 762.3283 764.5877 790.1532 797.3426 822.6116 851.8259 869.5645 881.8568 922.8880 943.8407 948.5026 955.0457 965.4770 981.0751 984.6499 985.2924 990.4700 1044.3099 1046.6673 1051.6821 1063.9405 1080.2880 1114.0647 1120.7391 1130.0666 1157.4009 1168.2876 1174.5192 1177.2704 1193.7516 1197.5238 1207.0326 1217.3260 1241.2681 1263.3457 1276.7593 1279.2095 1283.5594 1300.5897 1316.3033 1342.9378 1362.0612 1370.0184 1376.5107 1379.1932 1429.3696 1430.3556 1439.2472 1442.3442 1454.6721 1456.5185 1464.0323 1477.0360 1477.7264 1480.8765 1484.5813 1568.2742 1576.8817 1607.6073 1608.9350 1620.0278 2776.6993 2829.9963 2853.4283 2975.5347 2980.1118 3002.4412 3019.6325 3031.4631 3039.6713 3058.5606 3078.6280 3117.0937 3118.2292 3126.7502 3127.9182 3141.6181 3142.9807 3160.3309 3161.3160 3.3406 4.6955 3.2064 3.1397 3.1815 3.5177 3.1316 2.4242 1.3762 2.5295 4.0542 3.0329 4.3087 2.9376 2.7604 2.6385 2.9743 3.3843 3.3495 3.3620 3.3353 3.5516 3.9998 3.8070 5.1820 4.0411 4.1364 4.8546 4.9526 2.4871 3.5225 1.4478 1.6041 2.8690 3.2970 2.7602 2.9932 1.3953 1.8251 1.8564 1.4550 2.6130 1.7572 2.3164 1.8835 1.3365 1.5443 2.4504 2.2701 2.1765 1.9564 2.6561 1.8014 1.3966 1.8104 2.1370 1.6247 1.2822 1.0806 1.1344 1.5214 1.9308 2.1668 1.7163 3.0146 1.7242 1.5131 1.3587 2.1449 1.5702 1.6595 1.5510 1.6820 7.1709 1.5564 5.0275 1.9481 1.2581 2.2900 1.1460 1.0964 1.1063 1.0576 1.4752 1.6220 1.1053 2.3802 6.5239 6.4418 6.2269 6.3446 7.7359 1.0707 1.0696 1.0583 1.0639 1.0636 1.0844 1.0720 1.0877 1.0956 1.0971 1.1010 1.0863 1.0857 1.0880 1.0876 1.0937 1.0933 1.1007 1.1006 0.0053 0.0114 0.0112 0.0206 0.0305 0.0546 0.0589 0.0539 0.0444 0.0934 0.1872 0.1624 0.2635 0.1998 0.2001 0.2334 0.2900 0.3660 0.4214 0.4312 0.4931 0.6033 0.6897 0.6670 1.0313 0.8949 0.9531 1.2215 1.3449 0.8043 1.1458 0.4957 0.5525 1.0554 1.2350 1.1005 1.2796 0.6216 0.8362 0.9316 0.7637 1.3851 0.9443 1.2722 1.0681 0.7634 0.8833 1.4164 1.4586 1.4049 1.2749 1.7715 1.2387 1.0213 1.3398 1.6079 1.2823 1.0311 0.8783 0.9264 1.2773 1.6314 1.8599 1.4985 2.7366 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