Gaussian 09 GINC-KIMIK2066 CBGUSER 000025211 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.14979999999997 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.3,12.3,13.3,14.3/rA:36C3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1s6;s2s5;s3;s3;s4;s4;s5;s6;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24034.inp" -scrdir="/scratch/" chk=000025211.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000025211 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 5 7 4 6 8 9 10 15 11 12 16 8 13 7 14 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4933 1.3949 1.3947 1.4936 1.395 1.3949 1.5398 1.5397 1.0939 1.5396 1.5396 1.0939 1.3949 1.4932 1.3947 1.4932 1.0871 1.087 1.0952 1.0955 1.0958 1.0958 1.0955 1.0952 1.0958 1.0955 1.0953 1.0952 1.0956 1.0957 1.0961 1.095 1.0951 1.095 1.0949 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 1 9 9 10 2 2 2 11 11 12 1 1 8 2 2 7 1 1 6 2 2 5 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 7 7 6 8 8 9 10 15 10 15 15 11 12 16 12 16 16 8 13 13 7 14 14 6 17 17 5 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 120.9463 119.044 120.0098 120.9554 119.0473 119.9973 112.4098 112.42 111.3068 109.887 105.1672 105.1678 112.3998 112.4108 111.2987 109.9062 105.1694 105.1759 119.9953 120.9657 119.039 120.0034 120.9445 119.0521 119.9995 120.4142 119.5863 119.9948 120.4115 119.5936 112.0922 110.5265 110.7782 107.583 107.8628 107.8307 110.7767 110.5297 112.0875 107.8271 107.8638 107.5888 110.7778 110.5302 112.0907 107.8332 107.8595 107.5821 112.085 110.521 110.7781 107.5775 107.8773 107.8353 111.4822 110.881 110.8734 106.6519 106.6514 110.136 110.8781 110.8818 111.481 110.1444 106.6446 106.6455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 3 3 7 7 3 3 5 5 6 6 6 8 8 8 4 4 8 8 4 4 6 6 1 1 1 10 10 10 15 15 15 1 1 1 9 9 9 15 15 15 2 2 2 12 12 12 16 16 16 2 2 2 11 11 11 16 16 16 1 1 13 13 1 1 1 8 8 8 2 2 14 14 2 2 2 7 7 7 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 7 7 7 7 14 14 14 14 14 14 9 10 15 9 10 15 8 13 8 13 6 17 6 17 11 12 16 11 12 16 7 14 7 14 5 18 5 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 18 2 18 31 32 33 31 32 33 1 17 1 17 34 35 36 34 35 36 -117.6866 117.6904 -0.0018 62.3043 -62.3188 179.989 179.9908 -0.0045 0.0 -179.9953 -179.9862 0.0152 0.0047 -179.9938 -117.6999 117.6665 -0.0245 62.3184 -62.3152 179.9938 -179.9816 0.0 0.0 179.9816 179.9867 -0.012 0.0047 -179.994 -65.0545 174.9389 55.4817 60.9522 -59.0544 -178.5115 173.6792 53.6726 -65.7845 -55.489 -174.9427 65.0442 178.51 59.0563 -60.9568 65.7833 -53.6704 -173.6834 55.4791 174.9414 -65.0515 -178.5189 -59.0566 60.9505 -65.7728 53.6895 173.6965 65.0546 -174.9544 -55.4951 -60.9411 59.0499 178.5092 -173.6829 -53.6919 65.7674 -0.0047 179.994 179.9906 -0.0107 -179.9944 -61.3266 61.3435 0.0103 118.6781 -118.6518 -0.0047 179.9939 -179.9867 0.0119 -61.3426 61.3421 -179.9984 118.6392 -118.6762 -0.0167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7775 LenP2D= 25767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.26D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00241 0.00242 0.00257 0.00851 0.00855 0.00856 0.00856 0.01580 0.01584 0.01628 0.01705 0.02155 0.02156 0.02156 0.02158 0.02158 0.03775 0.03784 0.04324 0.04877 0.05423 0.05423 0.05424 0.05454 0.05474 0.05475 0.05475 0.05493 0.05716 0.05717 0.06981 0.07106 0.07252 0.07252 0.15746 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16029 0.16190 0.16461 0.16837 0.16838 0.18163 0.18401 0.22406 0.23940 0.24481 0.25000 0.25000 0.25094 0.25978 0.28368 0.28543 0.28549 0.28554 0.31706 0.33079 0.33099 0.34014 0.34102 0.34112 0.34152 0.34155 0.34158 0.34161 0.34178 0.34184 0.34185 0.34192 0.34207 0.34214 0.34216 0.34231 0.34238 0.34244 0.34249 0.34362 0.34398 0.34985 0.35153 0.35428 0.42251 0.42952 0.46251 0.46479 0.47279 0.49137 RFO step: Lambda=-9.56429588D-07. 1 2 0.00097526 0.00000075 0.00000087 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.89931 2.69592 2.67664 2.89932 2.69593 2.67663 2.93562 2.93561 2.09021 2.93560 2.93561 2.09021 2.67538 2.87773 2.67538 2.87773 2.07487 2.07487 2.08962 2.09095 2.08847 2.08847 2.09095 2.08962 2.08847 2.09095 2.08962 2.08962 2.09095 2.08847 2.08593 2.09143 2.09143 2.09143 2.09143 2.08593 2.13389 2.08732 2.06197 2.13390 2.08731 2.06198 1.94903 1.94903 1.89097 1.93127 1.86977 1.86977 1.94903 1.94900 1.89097 1.93128 1.86977 1.86977 2.06803 2.13293 2.08223 2.06803 2.13293 2.08223 2.15318 2.07098 2.05903 2.15318 2.07098 2.05902 1.93814 1.93065 1.94040 1.88178 1.87954 1.89123 1.94040 1.93065 1.93814 1.89123 1.87953 1.88177 1.94040 1.93065 1.93815 1.89123 1.87954 1.88177 1.93814 1.93066 1.94040 1.88177 1.87953 1.89122 1.93068 1.95507 1.95507 1.87578 1.87578 1.86736 1.95506 1.95507 1.93068 1.86737 1.87578 1.87578 -2.05517 2.05520 0.00001 1.08641 -1.08640 -3.14159 3.14158 -0.00001 -0.00001 3.14159 -3.14158 0.00001 0.00000 -3.14159 -2.05533 2.05504 -0.00014 1.08630 -1.08651 3.14149 -3.14156 0.00003 -0.00001 3.14158 3.14156 -0.00003 0.00000 -3.14158 -1.10192 3.09254 0.99044 1.08080 -1.00793 -3.11003 3.11339 1.02467 -1.07743 -0.99042 -3.09252 1.10194 3.11005 1.00795 -1.08077 1.07746 -1.02464 -3.11337 0.99041 3.09250 -1.10196 -3.11009 -1.00799 1.08073 -1.07748 1.02462 3.11334 1.10193 -3.09253 -0.99042 -1.08078 1.00795 3.11005 -3.11339 -1.02466 1.07745 0.00000 3.14159 3.14159 -0.00001 -3.14147 -1.04912 1.04937 0.00013 2.09247 -2.09222 0.00000 -3.14159 -3.14158 0.00001 -1.04933 1.04916 3.14151 2.09225 -2.09244 -0.00009 0.00015 -0.00009 -0.00009 0.00015 -0.00009 -0.00009 -0.00005 -0.00005 -0.00002 -0.00005 -0.00005 -0.00002 0.00014 -0.00003 0.00014 -0.00003 -0.00004 -0.00004 -0.00001 -0.00007 -0.00005 -0.00005 -0.00007 -0.00001 -0.00005 -0.00007 -0.00001 -0.00001 -0.00007 -0.00005 -0.00008 -0.00002 -0.00002 -0.00002 -0.00002 -0.00008 -0.00014 0.00006 0.00008 -0.00014 0.00006 0.00008 -0.00007 -0.00007 0.00002 0.00013 -0.00001 -0.00001 -0.00007 -0.00007 0.00002 0.00013 -0.00001 -0.00001 -0.00007 0.00005 0.00003 -0.00007 0.00005 0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00010 0.00004 0.00001 -0.00006 -0.00005 -0.00004 0.00001 0.00004 0.00009 -0.00004 -0.00005 -0.00006 0.00001 0.00004 0.00009 -0.00004 -0.00005 -0.00006 0.00009 0.00004 0.00001 -0.00006 -0.00005 -0.00004 0.00005 0.00002 0.00002 -0.00005 -0.00005 -0.00002 0.00002 0.00002 0.00005 -0.00002 -0.00005 -0.00005 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00003 0.00005 0.00004 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00004 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00005 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00004 0.00000 -0.00002 -0.00003 -0.00003 0.00004 -0.00003 -0.00003 0.00004 -0.00003 -0.00004 -0.00003 -0.00004 0.00004 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00004 0.00007 -0.00002 -0.00004 0.00007 -0.00002 -0.00005 -0.00005 -0.00020 0.00004 0.00014 0.00014 -0.00005 -0.00005 -0.00020 0.00004 0.00014 0.00014 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00006 -0.00001 0.00000 0.00002 0.00001 0.00005 0.00000 -0.00001 -0.00006 0.00005 0.00001 0.00002 0.00000 -0.00001 -0.00006 0.00005 0.00001 0.00002 -0.00006 -0.00001 0.00000 0.00002 0.00001 0.00005 -0.00003 -0.00002 -0.00002 0.00009 0.00009 -0.00010 -0.00002 -0.00002 -0.00003 -0.00010 0.00009 0.00009 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00026 -0.00019 -0.00022 -0.00022 0.00009 -0.00009 0.00000 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00008 0.00001 0.00010 -0.00010 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00138 -0.00151 -0.00130 -0.00200 -0.00213 -0.00192 -0.00072 -0.00085 -0.00064 0.00127 0.00149 0.00136 0.00190 0.00211 0.00198 0.00061 0.00083 0.00070 -0.00127 -0.00148 -0.00135 -0.00187 -0.00208 -0.00195 -0.00060 -0.00081 -0.00068 0.00133 0.00147 0.00125 0.00194 0.00207 0.00185 0.00067 0.00080 0.00059 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 2.89996 2.69578 2.67637 2.89997 2.69579 2.67637 2.93533 2.93533 2.09011 2.93532 2.93533 2.09011 2.67561 2.87760 2.67561 2.87760 2.07479 2.07479 2.08957 2.09073 2.08830 2.08830 2.09073 2.08957 2.08830 2.09073 2.08957 2.08957 2.09073 2.08830 2.08565 2.09138 2.09138 2.09138 2.09138 2.08565 2.13332 2.08763 2.06224 2.13331 2.08763 2.06224 1.94841 1.94842 1.89047 1.93211 1.87024 1.87024 1.94843 1.94840 1.89047 1.93212 1.87024 1.87024 2.06772 2.13319 2.08227 2.06772 2.13319 2.08227 2.15322 2.07119 2.05877 2.15322 2.07119 2.05877 1.93866 1.93091 1.94045 1.88147 1.87930 1.89089 1.94045 1.93091 1.93867 1.89089 1.87929 1.88147 1.94045 1.93091 1.93867 1.89089 1.87930 1.88147 1.93866 1.93091 1.94045 1.88147 1.87929 1.89089 1.93094 1.95524 1.95523 1.87555 1.87555 1.86717 1.95523 1.95524 1.93094 1.86717 1.87555 1.87555 -2.05508 2.05511 0.00001 1.08650 -1.08649 -3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 -2.05522 2.05496 -0.00013 1.08639 -1.08661 3.14149 -3.14157 0.00002 0.00000 3.14159 3.14157 -0.00002 0.00000 -3.14159 -1.10330 3.09103 0.98914 1.07880 -1.01006 -3.11195 3.11267 1.02381 -1.07807 -0.98914 -3.09103 1.10330 3.11195 1.01006 -1.07880 1.07808 -1.02381 -3.11267 0.98914 3.09102 -1.10331 -3.11196 -1.01007 1.07878 -1.07808 1.02381 3.11266 1.10326 -3.09106 -0.98917 -1.07884 1.01002 3.11191 -3.11272 -1.02386 1.07803 0.00000 -3.14159 3.14159 0.00000 -3.14150 -1.04915 1.04934 0.00010 2.09245 -2.09225 0.00000 -3.14159 -3.14159 0.00001 -1.04931 1.04918 3.14153 2.09228 -2.09242 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000048 0.003842 0.000975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.253982e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 5 7 4 6 8 9 10 15 11 12 16 8 13 7 14 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.5342 1.4266 1.4164 1.5343 1.4266 1.4164 1.5535 1.5535 1.1061 1.5535 1.5535 1.1061 1.4158 1.5228 1.4158 1.5228 1.098 1.098 1.1058 1.1065 1.1052 1.1052 1.1065 1.1058 1.1052 1.1065 1.1058 1.1058 1.1065 1.1052 1.1038 1.1067 1.1067 1.1067 1.1067 1.1038 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 3 3 5 4 4 6 1 1 1 9 9 10 2 2 2 11 11 12 1 1 8 2 2 7 1 1 6 2 2 5 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 7 7 6 8 8 9 10 15 10 15 15 11 12 16 12 16 16 8 13 13 7 14 14 6 17 17 5 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 122.2631 119.5945 118.1424 122.2633 119.5941 118.1426 111.6709 111.6712 108.3445 110.6537 107.1297 107.1301 111.6713 111.6697 108.3448 110.6541 107.1301 107.1302 118.4896 122.2076 119.3028 118.4894 122.2076 119.3029 123.3681 118.6585 117.9734 123.368 118.6586 117.9734 111.0472 110.618 111.1766 107.8179 107.6894 108.3594 111.1768 110.6181 111.0473 108.3594 107.6893 107.8178 111.1766 110.6181 111.0479 108.3593 107.6895 107.8173 111.0472 110.6186 111.1767 107.8178 107.6891 108.3591 110.6199 112.0175 112.0171 107.4743 107.4742 106.992 112.017 112.0173 110.62 106.9923 107.4742 107.4741 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 5 7 7 7 3 3 7 7 3 3 5 5 6 6 6 8 8 8 4 4 8 8 4 4 6 6 1 1 1 10 10 10 15 15 15 1 1 1 9 9 9 15 15 15 2 2 2 12 12 12 16 16 16 2 2 2 11 11 11 16 16 16 1 1 13 13 1 1 1 8 8 8 2 2 14 14 2 2 2 7 7 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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 7 7 7 7 14 14 14 14 14 9 10 15 9 10 15 8 13 8 13 6 17 6 17 11 12 16 11 12 16 7 14 7 14 5 18 5 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 18 2 18 31 32 33 31 32 33 1 17 1 17 34 35 36 34 35 -117.7526 117.7541 0.0005 62.247 -62.2463 -180.0 179.9992 -0.0006 -0.0004 -180.0002 -179.9994 0.0004 0.0002 180.0 -117.7619 117.7451 -0.008 62.2404 -62.2526 179.9943 -179.998 0.0015 -0.0003 179.9992 179.9979 -0.0015 0.0002 -179.9993 -63.1354 177.1893 56.7478 61.9251 -57.7501 -178.1917 178.3843 58.7091 -61.7325 -56.7466 -177.1883 63.1366 178.193 57.7513 -61.9238 61.734 -58.7076 -178.3828 56.7461 177.1875 -63.1377 -178.1948 -57.7534 61.9214 -61.735 58.7064 178.3812 63.1359 -177.1887 -56.7471 -61.9242 57.7513 178.1929 -178.3839 -58.7085 61.7332 0.0002 -180.0003 180.0 -0.0006 -179.993 -60.1102 60.1246 0.0072 119.89 -119.8752 0.0001 -179.9997 -179.9994 0.0008 -60.1224 60.1126 179.9951 119.8771 -119.8879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.3,12.3,13.3,14.3/rA:36C3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1s6;s2s5;s3;s3;s4;s4;s5;s6;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.789678 0.000000 1.493259 4.282803 0.000000 4.283107 1.493562 5.776301 0.000000 1.394945 2.416052 2.513564 3.775907 0.000000 2.415745 1.395023 3.775275 2.514011 2.789764 0.000000 1.394726 2.416050 2.489436 3.791723 2.416044 1.394744 0.000000 2.416053 1.394950 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H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.17431 0.81379 0.75346 0.39348 0.91454 0.93134 0.77898 -0.16621 -0.27864 0.19641 1.17431 0.81379 0.75343 0.39384 0.91442 0.93125 0.77890 -0.16607 -0.27867 0.19646 1.17424 0.81404 0.72050 0.61092 0.87902 0.92104 0.85518 0.08624 0.17140 0.03870 1.17424 0.81404 0.72050 0.61085 0.87891 0.92105 0.85523 0.08630 0.17138 0.03862 1.17432 0.81379 0.75158 0.40214 0.93168 0.90876 0.77722 -0.09096 -0.13355 0.21544 1.17431 0.81379 0.75158 0.40206 0.93175 0.90875 0.77722 -0.09103 -0.13347 0.21543 1.17430 0.81384 0.74888 0.54250 0.93192 0.93876 0.77901 0.22270 0.25095 0.26077 1.17430 0.81384 0.74889 0.54263 0.93185 0.93871 0.77894 0.22275 0.25099 0.26084 1.17425 0.81428 0.72801 0.68120 0.91338 0.91280 0.88765 0.21239 0.21949 0.16725 1.17425 0.81428 0.72801 0.68121 0.91337 0.91280 0.88767 0.21237 0.21949 0.16725 1.17425 0.81428 0.72800 0.68122 0.91339 0.91276 0.88767 0.21239 0.21948 0.16724 1.17425 0.81428 0.72801 0.68119 0.91335 0.91283 0.88768 0.21236 0.21950 0.16717 1.17415 0.81423 0.72437 0.71494 0.93331 0.89572 0.92565 0.26719 0.19811 0.22386 1.17415 0.81423 0.72437 0.71490 0.93332 0.89573 0.92567 0.26717 0.19813 0.22386 0.52627 0.23573 0.52626 0.23575 0.52304 0.23003 0.52308 0.22997 0.51616 0.26874 0.51589 0.27106 0.51501 0.25912 0.51500 0.25913 0.51589 0.27106 0.51616 0.26876 0.51499 0.25914 0.51590 0.27105 0.51612 0.26882 0.51616 0.26875 0.51586 0.27113 0.51502 0.25910 0.51684 0.24927 0.51408 0.25446 0.51403 0.25457 0.51405 0.25451 0.51410 0.25444 0.51684 0.24929 0.0000 0.0001 0.0002 0.0002 -83.0259 -83.4814 -90.6745 1.3885 -0.0002 -0.0003 2.7014 2.2458 -4.9472 1.3885 -0.0002 -0.0003 -0.0011 -0.0055 -0.0008 0.0013 -0.0021 -0.0007 -0.0003 0.0013 0.0019 0.0003 -3223.7987 -1022.6470 -452.6695 35.9017 -0.0213 -10.2620 -0.0113 -0.0150 0.0024 -723.3935 -642.7297 -253.6337 -0.0081 -0.0038 18.6164 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 0 168.14979999999997 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.3,12.3,13.3,14.3/rA:36C3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1s6;s2s5;s3;s3;s4;s4;s5;s6;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876172 0.000000 1.534247 4.409570 0.000000 4.409577 1.534253 5.943413 0.000000 1.426621 2.493283 2.593444 3.879644 0.000000 2.493287 1.426624 3.879645 2.593454 2.868986 0.000000 1.416419 2.442627 2.550804 3.871950 2.438785 1.415751 0.000000 2.442628 1.416414 3.871943 2.550800 1.415752 2.438784 2.770011 0.000000 2.554880 5.172576 1.553461 6.663013 3.659934 4.457266 3.134757 4.812128 0.000000 2.554881 5.172594 1.553458 6.663017 3.659947 4.457273 3.134755 4.812148 2.555163 0.000000 5.172607 2.554885 6.663032 1.553454 4.457239 3.660011 4.812199 3.134698 7.194836 7.635056 0.000000 5.172539 2.554863 6.662958 1.553457 4.457261 3.659867 4.812062 3.134774 7.634990 7.194704 2.555163 0.000000 2.582654 3.866379 3.057279 5.079162 1.522830 4.390827 3.858186 2.536478 4.136510 4.136523 5.433069 5.433150 0.000000 3.866385 2.582656 5.079169 3.057291 4.390827 1.522831 2.536478 3.858185 5.433138 5.433134 4.136634 4.136412 5.913178 0.000000 2.155353 4.897495 1.106089 6.397928 2.648534 4.647112 3.445490 4.057084 2.156120 2.156123 6.999487 6.999457 2.508669 5.973632 0.000000 4.897510 2.155363 6.397940 1.106089 4.647117 2.648553 4.057101 3.445489 6.999484 6.999527 2.156119 2.156123 5.973632 2.508690 6.999274 0.000000 2.168754 3.429710 2.726008 4.749867 3.431847 2.160595 1.097974 3.867964 2.972045 2.972030 5.713584 5.713408 4.745868 2.699961 3.788696 4.740361 0.000000 3.429710 2.168750 4.749858 2.725999 2.160596 3.431848 3.867964 1.097974 5.713490 5.713510 2.971917 2.972109 2.699959 4.745867 4.740341 3.788690 4.965926 0.000000 2.846779 5.141163 2.206768 6.572057 4.136296 4.172067 2.893881 5.085418 1.105777 2.829953 7.179066 7.636940 4.912506 4.873371 3.089503 6.734194 2.391679 6.083555 0.000000 3.514739 6.240682 2.201842 7.744510 4.557803 5.523163 4.163207 5.802374 1.106484 2.790005 8.278103 8.665172 4.784310 6.461938 2.490078 8.090595 3.893959 6.658127 1.787688 0.000000 2.798254 5.099430 2.207948 6.518086 3.596363 4.569463 3.437270 4.660464 1.105170 3.524584 6.813468 7.591016 3.973794 5.602693 2.517739 6.917652 3.489658 5.463588 1.785165 1.793335 0.000000 2.798250 5.099448 2.207948 6.518079 3.596382 4.569458 3.437251 4.660492 3.524586 1.105170 7.591028 6.813317 3.973824 5.602667 2.517755 6.917709 3.489621 5.463618 3.850851 3.804013 4.383789 0.000000 3.514740 6.240697 2.201840 7.744513 4.557808 5.523173 4.163210 5.802387 2.790015 1.106484 8.665239 8.277975 4.784311 6.461942 2.490073 8.090635 3.893958 6.658138 3.164490 2.567292 3.804013 1.793334 0.000000 2.846792 5.141199 2.206767 6.572079 4.136321 4.172091 2.893892 5.085454 2.829943 1.105777 7.637058 7.178915 4.912527 4.873381 3.089505 6.734258 2.391670 6.083591 2.655745 3.164459 3.850847 1.785164 1.787687 0.000000 5.099463 2.798246 6.518104 2.207942 4.569397 3.596484 4.660573 3.437158 6.813465 7.591080 1.105170 3.524583 5.602559 3.974011 6.917648 2.517756 5.463742 3.489454 6.728319 7.898867 6.338744 7.706939 8.581751 7.544047 0.000000 6.240709 3.514744 7.744526 2.201837 5.523147 4.557859 5.802428 4.163169 8.278099 8.665235 1.106485 2.790033 6.461890 4.784404 8.090599 2.490061 6.658201 3.893876 8.218892 9.366788 7.898868 8.581700 9.712219 8.623694 1.793333 0.000000 5.141231 2.846811 6.572112 2.206770 4.172072 4.136397 5.085522 2.893848 7.179104 7.637035 1.105777 2.829933 4.873323 4.912637 6.734232 3.089507 6.083680 2.391542 7.331320 8.218938 6.728357 7.543939 8.623680 7.797460 1.785166 1.787682 0.000000 5.141117 2.846760 6.571990 2.206766 4.172056 4.136231 5.085347 2.893897 7.636961 7.178880 2.829947 1.105779 4.873380 4.912418 6.734155 3.089507 6.083468 2.391763 7.797337 8.623602 7.543949 6.728083 8.218720 7.331079 3.850838 3.164508 2.655728 0.000000 6.240655 3.514733 7.744465 2.201846 5.523160 4.557757 5.802326 4.163220 8.665190 8.277981 2.790025 1.106484 6.461946 4.784236 8.090571 2.490087 6.658064 3.894006 8.623605 9.712171 8.581708 7.898725 9.366672 8.218765 3.804037 2.567334 3.164459 1.787688 0.000000 5.099368 2.798226 6.517999 2.207947 4.569461 3.596242 4.660347 3.437302 7.590943 6.813298 3.524583 1.105170 5.602725 3.973613 6.917624 2.517750 5.463438 3.489761 7.543828 8.581616 7.706858 6.338590 7.898707 6.728096 4.383785 3.804032 3.850838 1.785164 1.793332 0.000000 3.486798 4.028645 4.145012 4.973172 2.172875 4.862689 4.611315 2.612249 5.185828 5.185783 5.148317 5.148404 1.103825 6.365217 3.603965 5.979785 5.592133 2.304310 5.930819 5.854542 4.920492 4.920416 5.854491 5.930790 5.453229 6.094181 4.413201 4.413274 6.094236 5.453400 0.000000 2.924928 4.533208 3.044283 5.776100 2.192609 4.927172 4.248032 3.280203 4.333244 3.772428 6.315363 5.944643 1.106736 6.420822 2.333443 6.634689 5.023086 3.473878 5.155993 4.809887 4.406333 3.408345 4.309007 4.675426 6.561187 7.318747 5.788640 5.365073 6.999800 5.937325 1.782402 0.000000 2.925015 4.533136 3.044461 5.776003 2.192605 4.927162 4.248086 3.280113 3.772557 4.333452 5.944452 6.315369 1.106738 6.420818 2.333665 6.634578 5.023171 3.473739 4.675524 4.309180 3.408403 4.406557 4.810107 5.156181 5.937030 6.999628 5.364931 5.788645 7.318720 6.561284 1.782403 1.779224 0.000000 4.533146 2.925001 5.776014 3.044435 4.927154 2.192603 3.280123 4.248069 6.315356 5.944512 4.333503 3.772398 6.420806 1.106738 6.634593 2.333687 3.473760 5.023148 5.788624 7.318708 6.561260 5.937142 6.999679 5.364967 4.406689 4.810142 5.156212 4.675368 4.309036 3.408165 6.785523 6.839019 7.066662 0.000000 4.533204 2.924943 5.776095 3.044329 4.927174 2.192607 3.280189 4.248041 5.944630 6.315422 3.772604 4.333209 6.420827 1.106736 6.634665 2.333460 3.473858 5.023102 5.365080 6.999794 5.937286 6.561281 7.318793 5.788707 3.408600 4.309166 4.675609 5.155981 4.809883 4.406215 6.785554 7.066685 6.839027 1.779227 0.000000 4.028654 3.486802 4.973185 4.145025 4.862692 2.172877 2.612253 4.611317 5.148377 5.148408 5.185911 5.185713 6.365221 1.103825 5.979793 3.603987 2.304316 5.592135 4.413245 6.094219 5.453343 5.453372 6.094255 4.413294 4.920637 5.854601 5.930920 5.930712 5.854450 4.920276 6.964425 6.785543 6.785550 1.782403 1.782401 0.000000 1.1220504 0.4015236 0.3415302 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 8256 NPrTT= 40830 LenC2= 7750 LenP2D= 25577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.72D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -545.527307562694 -545.665643201703 -0.138335639008 -545.917057292699 -0.251414090996 -545.916913522594 0.000143770105 -545.918855290045 -0.001941767451 -545.918891056340 -0.000035766295 -545.918894956102 -0.000003899762 -545.918942446042 -0.000047489940 -545.918942657155 -0.000000211113 -545.918942653374 0.000000003780 -545.918942816212 -0.000000162838 -545.918942816725 -0.000000000513 -545.918942816908 -0.000000000182 -545.918942816919 -0.000000000012 -545.918942816917 0.000000000002 -545.918942817 15 5.438191349264e+02 -3.096137955713e+03 1.091331959117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22769247e-05 2.45442497e-05 6.11013288e-05 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 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 1 1 1 -0.011501623 0.005715025 -0.000000907 0.011475353 -0.005857340 0.000026905 -0.022319964 0.003579412 -0.000023121 0.022059157 -0.003513502 -0.000045975 0.005188051 -0.015200470 -0.000000840 -0.004912953 0.015165476 0.000018643 0.001364193 -0.000998664 -0.000003405 -0.001415405 0.001221471 -0.000004238 0.000204734 -0.000287600 -0.003048042 0.000225486 -0.000270854 0.003072160 -0.000209656 0.000193355 -0.003094630 -0.000111933 0.000246283 0.003039768 0.000938860 -0.010361531 -0.000065842 -0.001019216 0.010393739 0.000046708 0.002388738 -0.008238027 -0.000000963 -0.002392502 0.008218749 0.000002906 -0.003308704 0.004729823 -0.000001918 0.003331930 -0.004784048 -0.000001302 0.002129822 0.006573107 -0.000067292 -0.007126997 -0.000476742 0.000143516 0.002421672 -0.001934890 -0.005785196 0.002419302 -0.001927861 0.005780815 -0.007127383 -0.000469615 -0.000151627 0.002117790 0.006559022 0.000075421 -0.002406866 0.001923548 -0.005762575 0.007136568 0.000476800 0.000140345 -0.002112620 -0.006504814 -0.000066279 -0.002134173 -0.006564433 0.000092574 0.007075160 0.000472685 -0.000131351 -0.002423774 0.001929063 0.005803551 0.004492345 -0.003162598 -0.000001288 -0.007640910 -0.003068638 0.002897158 -0.007592020 -0.003065269 -0.002829641 0.007622513 0.003058025 0.002859535 0.007663545 0.003066834 -0.002913971 -0.004498523 0.003164480 0.000000395 0.022319964 0.005492404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -545.930513638092 -545.930591652702 -0.000078014610 -545.930589703589 0.000001949113 -545.930593028282 -0.000003324692 -545.930593071124 -0.000000042843 -545.930593071926 -0.000000000802 -545.930593072060 -0.000000000134 -545.930593072085 -0.000000000025 -545.930593072088 -0.000000000004 -545.930593072 9 5.428371521165e+02 -3.063013575570e+03 1.075359021754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 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 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.17440 0.81385 0.75081 0.44751 0.89768 0.91460 0.76790 -0.15834 -0.25708 0.20205 1.17440 0.81385 0.75081 0.44751 0.89768 0.91460 0.76790 -0.15834 -0.25708 0.20205 1.17431 0.81407 0.71917 0.62820 0.85897 0.91281 0.84944 0.08609 0.16787 0.03892 1.17431 0.81407 0.71917 0.62820 0.85897 0.91281 0.84945 0.08610 0.16786 0.03892 1.17439 0.81386 0.74968 0.44713 0.91629 0.89317 0.76916 -0.10126 -0.13649 0.21935 1.17439 0.81386 0.74968 0.44713 0.91629 0.89317 0.76916 -0.10126 -0.13649 0.21935 1.17435 0.81388 0.74791 0.56160 0.91930 0.92894 0.77486 0.20132 0.23794 0.27203 1.17435 0.81388 0.74791 0.56160 0.91930 0.92894 0.77486 0.20131 0.23794 0.27203 1.17428 0.81431 0.72679 0.69008 0.90832 0.90632 0.88097 0.21199 0.21698 0.16794 1.17428 0.81431 0.72679 0.69008 0.90832 0.90632 0.88097 0.21199 0.21697 0.16795 1.17428 0.81431 0.72679 0.69008 0.90832 0.90631 0.88098 0.21199 0.21696 0.16796 1.17428 0.81431 0.72679 0.69008 0.90832 0.90632 0.88096 0.21199 0.21699 0.16793 1.17420 0.81427 0.72247 0.73105 0.92731 0.88176 0.91935 0.26917 0.19369 0.22690 1.17420 0.81427 0.72247 0.73105 0.92731 0.88176 0.91935 0.26917 0.19369 0.22690 0.52082 0.25382 0.52082 0.25383 0.51867 0.25342 0.51867 0.25342 0.51177 0.27563 0.51125 0.27926 0.51101 0.26448 0.51101 0.26448 0.51125 0.27926 0.51177 0.27564 0.51101 0.26448 0.51125 0.27926 0.51177 0.27564 0.51177 0.27563 0.51125 0.27926 0.51101 0.26448 0.51294 0.25623 0.50921 0.26105 0.50921 0.26105 0.50921 0.26105 0.50921 0.26105 0.51294 0.25623 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 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 H H H 0.446616 0.446614 -0.249855 -0.249849 0.254725 0.254727 -0.632137 -0.632132 -0.697975 -0.697976 -0.697979 -0.697975 -0.860157 -0.860155 0.225358 0.225358 0.227916 0.227915 0.212592 0.209482 0.224515 0.224516 0.209483 0.212591 0.224517 0.209483 0.212588 0.212594 0.209483 0.224515 0.230832 0.229733 0.229737 0.229736 0.229733 0.230832 0.00000 2.65116052e-06 -2.76371179e-06 1.34640622e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -82.5845 -83.2378 -91.1829 1.5452 0.0002 -0.0001 3.0840 2.4306 -5.5145 1.5452 0.0002 -0.0001 0.0018 -0.0079 0.0004 0.0008 -0.0028 0.0002 0.0008 -0.0030 0.0005 -0.0004 -3333.8727 -1071.7269 -461.3684 36.9784 -0.0365 1.0751 -0.0045 -0.0400 0.0012 -749.6801 -662.8964 -265.5538 -0.0027 -0.0097 20.0479 0 -545.9305931 3.185E-9 1.083E-4 2.2928501,1.8070727,-4.0999228,1.1488306,0.0001222,-0.0000756 C01 [X(C14H22)] 0.0000027 -0.0000028 0.0000135 @ 0.000367916 0.000150790 -0.000000354 -0.000363739 -0.000146696 0.000000834 -0.000427072 -0.000096171 -0.000000765 0.000422295 0.000096351 0.000000127 -0.000311373 -0.000069756 -0.000000069 0.000312033 0.000068691 -0.000000071 -0.000257016 -0.000104848 -0.000000515 0.000254224 0.000101958 0.000000673 0.000128847 -0.000058709 0.000085576 0.000128327 -0.000058363 -0.000084565 -0.000126270 0.000058109 0.000083402 -0.000126954 0.000057174 -0.000083060 0.000067816 0.000052910 -0.000000334 -0.000068330 -0.000053230 0.000000140 0.000048220 0.000008126 0.000000193 -0.000048776 -0.000008225 0.000000129 0.000049775 -0.000019867 0.000000085 -0.000050050 0.000020171 -0.000000250 -0.000050302 -0.000002578 -0.000057423 0.000071696 0.000012619 -0.000044865 -0.000035177 0.000035383 0.000022350 -0.000035188 0.000035189 -0.000022540 0.000071734 0.000012619 0.000044808 -0.000050152 -0.000002513 0.000057291 0.000035130 -0.000035449 0.000022359 -0.000071750 -0.000012445 -0.000044712 0.000049691 0.000002925 -0.000057153 0.000050158 0.000003563 0.000057043 -0.000071677 -0.000012432 0.000044232 0.000035120 -0.000035205 -0.000022564 -0.000086567 0.000021337 -0.000000217 0.000025048 -0.000029938 -0.000018011 0.000024695 -0.000029697 0.000018445 -0.000024443 0.000029894 -0.000018588 -0.000024526 0.000030017 0.000018084 0.000086640 -0.000021702 0.000000282 168.14979999999997 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.3,12.3,13.3,14.3/rA:36C3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1s6;s2s5;s3;s3;s4;s4;s5;s6;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000025211 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.3,12.3,13.3,14.3/rA:36C3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1s6;s2s5;s3;s3;s4;s4;s5;s6;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29301.inp" -scrdir="/scratch/" chk=000025211-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000025211 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000384 0.000106 0.004814 0.001472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.521617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.8868291463 184 424 184 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.3,12.3,13.3,14.3/rA:36C3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1s6;s2s5;s3;s3;s4;s4;s5;s6;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876173 0.000000 1.534246 4.409570 0.000000 4.409577 1.534253 5.943412 0.000000 1.426622 2.493284 2.593443 3.879644 0.000000 2.493287 1.426623 3.879644 2.593454 2.868986 0.000000 1.416419 2.442627 2.550804 3.871950 2.438784 1.415751 0.000000 2.442629 1.416414 3.871943 2.550799 1.415753 2.438784 2.770012 0.000000 2.554880 5.172576 1.553461 6.663012 3.659934 4.457266 3.134757 4.812129 0.000000 2.554881 5.172593 1.553458 6.663016 3.659946 4.457273 3.134754 4.812148 2.555163 0.000000 5.172607 2.554885 6.663031 1.553453 4.457239 3.660011 4.812199 3.134697 7.194836 7.635055 0.000000 5.172539 2.554863 6.662958 1.553457 4.457262 3.659867 4.812062 3.134774 7.634990 7.194704 2.555162 0.000000 2.582654 3.866379 3.057279 5.079162 1.522830 4.390826 3.858185 2.536478 4.136511 4.136523 5.433068 5.433150 0.000000 3.866385 2.582656 5.079168 3.057290 4.390827 1.522831 2.536479 3.858185 5.433137 5.433133 4.136634 4.136412 5.913177 0.000000 2.155352 4.897494 1.106088 6.397927 2.648533 4.647111 3.445489 4.057084 2.156120 2.156122 6.999486 6.999457 2.508669 5.973631 0.000000 4.897511 2.155363 6.397940 1.106090 4.647118 2.648553 4.057101 3.445490 6.999484 6.999527 2.156120 2.156123 5.973632 2.508691 6.999273 0.000000 2.168753 3.429710 2.726008 4.749867 3.431847 2.160595 1.097974 3.867965 2.972044 2.972031 5.713585 5.713408 4.745868 2.699961 3.788696 4.740362 0.000000 3.429711 2.168750 4.749857 2.725999 2.160596 3.431848 3.867964 1.097974 5.713491 5.713510 2.971917 2.972110 2.699958 4.745867 4.740341 3.788691 4.965926 0.000000 2.846778 5.141163 2.206768 6.572056 4.136295 4.172067 2.893881 5.085418 1.105777 2.829952 7.179066 7.636940 4.912506 4.873370 3.089502 6.734194 2.391679 6.083555 0.000000 3.514739 6.240682 2.201843 7.744510 4.557803 5.523163 4.163207 5.802375 1.106484 2.790005 8.278103 8.665172 4.784311 6.461938 2.490078 8.090596 3.893959 6.658128 1.787689 0.000000 2.798254 5.099430 2.207948 6.518086 3.596363 4.569462 3.437270 4.660464 1.105169 3.524583 6.813468 7.591016 3.973795 5.602693 2.517739 6.917652 3.489658 5.463588 1.785165 1.793335 0.000000 2.798250 5.099448 2.207948 6.518078 3.596383 4.569458 3.437250 4.660492 3.524586 1.105170 7.591027 6.813317 3.973824 5.602666 2.517755 6.917710 3.489621 5.463618 3.850850 3.804013 4.383789 0.000000 3.514740 6.240697 2.201841 7.744513 4.557808 5.523173 4.163210 5.802387 2.790016 1.106485 8.665239 8.277976 4.784311 6.461942 2.490073 8.090635 3.893959 6.658138 3.164490 2.567292 3.804013 1.793335 0.000000 2.846791 5.141199 2.206767 6.572079 4.136321 4.172090 2.893891 5.085454 2.829943 1.105778 7.637058 7.178915 4.912527 4.873380 3.089505 6.734259 2.391670 6.083591 2.655744 3.164459 3.850847 1.785164 1.787688 0.000000 5.099464 2.798246 6.518104 2.207942 4.569397 3.596484 4.660574 3.437157 6.813465 7.591079 1.105170 3.524582 5.602559 3.974012 6.917648 2.517756 5.463742 3.489454 6.728319 7.898868 6.338744 7.706939 8.581752 7.544047 0.000000 6.240709 3.514745 7.744526 2.201837 5.523148 4.557859 5.802429 4.163169 8.278099 8.665235 1.106485 2.790033 6.461890 4.784404 8.090599 2.490061 6.658201 3.893876 8.218892 9.366788 7.898868 8.581700 9.712219 8.623694 1.793333 0.000000 5.141232 2.846811 6.572112 2.206770 4.172073 4.136397 5.085522 2.893848 7.179104 7.637035 1.105777 2.829933 4.873323 4.912637 6.734231 3.089507 6.083680 2.391542 7.331320 8.218938 6.728357 7.543940 8.623680 7.797460 1.785166 1.787681 0.000000 5.141117 2.846760 6.571989 2.206766 4.172057 4.136231 5.085348 2.893897 7.636962 7.178880 2.829947 1.105779 4.873380 4.912418 6.734155 3.089507 6.083469 2.391763 7.797337 8.623602 7.543949 6.728083 8.218720 7.331079 3.850838 3.164509 2.655728 0.000000 6.240655 3.514733 7.744465 2.201846 5.523160 4.557757 5.802325 4.163219 8.665189 8.277981 2.790025 1.106484 6.461945 4.784236 8.090570 2.490087 6.658064 3.894006 8.623604 9.712171 8.581707 7.898725 9.366673 8.218764 3.804037 2.567334 3.164459 1.787688 0.000000 5.099368 2.798226 6.517998 2.207947 4.569461 3.596242 4.660347 3.437302 7.590943 6.813298 3.524583 1.105171 5.602724 3.973612 6.917623 2.517750 5.463438 3.489761 7.543827 8.581616 7.706858 6.338590 7.898707 6.728096 4.383785 3.804033 3.850838 1.785163 1.793332 0.000000 3.486798 4.028645 4.145012 4.973172 2.172875 4.862688 4.611315 2.612249 5.185828 5.185782 5.148317 5.148404 1.103825 6.365216 3.603965 5.979785 5.592133 2.304310 5.930819 5.854543 4.920492 4.920416 5.854491 5.930790 5.453229 6.094181 4.413201 4.413275 6.094236 5.453400 0.000000 2.924929 4.533209 3.044283 5.776100 2.192609 4.927172 4.248032 3.280203 4.333244 3.772427 6.315363 5.944643 1.106737 6.420822 2.333443 6.634690 5.023086 3.473878 5.155993 4.809887 4.406333 3.408345 4.309006 4.675426 6.561188 7.318747 5.788641 5.365074 6.999800 5.937326 1.782403 0.000000 2.925016 4.533137 3.044461 5.776003 2.192605 4.927161 4.248086 3.280114 3.772557 4.333452 5.944452 6.315370 1.106739 6.420818 2.333665 6.634579 5.023172 3.473739 4.675524 4.309180 3.408403 4.406557 4.810107 5.156181 5.937030 6.999629 5.364931 5.788646 7.318720 6.561285 1.782403 1.779225 0.000000 4.533146 2.925001 5.776013 3.044435 4.927154 2.192604 3.280123 4.248069 6.315355 5.944512 4.333503 3.772398 6.420805 1.106737 6.634593 2.333687 3.473760 5.023148 5.788623 7.318708 6.561259 5.937142 6.999680 5.364967 4.406689 4.810142 5.156212 4.675368 4.309036 3.408165 6.785522 6.839019 7.066662 0.000000 4.533204 2.924943 5.776094 3.044329 4.927174 2.192607 3.280190 4.248041 5.944629 6.315422 3.772604 4.333209 6.420827 1.106737 6.634665 2.333460 3.473858 5.023102 5.365080 6.999794 5.937286 6.561281 7.318794 5.788707 3.408600 4.309166 4.675609 5.155982 4.809883 4.406215 6.785554 7.066686 6.839027 1.779227 0.000000 4.028654 3.486802 4.973185 4.145025 4.862693 2.172877 2.612254 4.611317 5.148377 5.148408 5.185911 5.185713 6.365221 1.103825 5.979793 3.603987 2.304317 5.592135 4.413245 6.094219 5.453342 5.453372 6.094256 4.413294 4.920637 5.854601 5.930921 5.930712 5.854450 4.920276 6.964425 6.785543 6.785551 1.782403 1.782401 0.000000 C14H22 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 0 168.14979999999997 AuxInfo=1/0/N:9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.3,12.3,13.3,14.3/rA:36C3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s1s6;s2s5;s3;s3;s4;s4;s5;s6;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1220505 0.4015236 0.3415302 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= 8256 NPrTT= 40830 LenC2= 7750 LenP2D= 25577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.72D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -545.568829069776 -545.695968629135 -0.127139559359 -545.929011507459 -0.233042878324 -545.928772599685 0.000238907774 -545.930529171621 -0.001756571937 -545.930567597617 -0.000038425996 -545.930572228864 -0.000004631247 -545.930596386799 -0.000024157935 -545.930596686488 -0.000000299689 -545.930596685704 0.000000000784 -545.930596699439 -0.000000013736 -545.930596699820 -0.000000000380 -545.930596699852 -0.000000000033 -545.930596699859 -0.000000000007 -545.930596700 14 5.428371406666e+02 -3.063013602962e+03 1.075359036450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024828. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.94D-15 1.00D-09 XBig12= 2.70D+02 9.84D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.94D-15 1.00D-09 XBig12= 6.80D+01 1.89D+00. 108 vectors produced by pass 2 Test12= 6.94D-15 1.00D-09 XBig12= 1.08D-01 5.51D-02. 108 vectors produced by pass 3 Test12= 6.94D-15 1.00D-09 XBig12= 2.36D-05 8.32D-04. 48 vectors produced by pass 4 Test12= 6.94D-15 1.00D-09 XBig12= 3.38D-09 8.20D-06. 4 vectors produced by pass 5 Test12= 6.94D-15 1.00D-09 XBig12= 1.48D-13 4.36D-08. 2 vectors produced by pass 6 Test12= 6.94D-15 1.00D-09 XBig12= 3.37D-16 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 486 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.437 2.172 154.492 0.002 0.000 109.377 309.796 5.750 288.588 0.002 -0.001 169.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1972.300S 2017-04-29T12:55:58.000+02:00 -9.89994 -9.89993 -9.89973 -9.89973 -9.89466 -9.89464 -9.88504 -9.88502 -9.88478 -9.88478 -9.87756 -9.87755 -9.87754 -9.87754 -0.77402 -0.73043 -0.70039 -0.69635 -0.64041 -0.63895 -0.60686 -0.60683 -0.58179 -0.55861 -0.51415 -0.51042 -0.47309 -0.42958 -0.42014 -0.38878 -0.38258 -0.38192 -0.37404 -0.36423 -0.36277 -0.35730 -0.35054 -0.34872 -0.34078 -0.33608 -0.33172 -0.33104 -0.31870 -0.30102 -0.29772 -0.29277 -0.29195 -0.27864 -0.27421 -0.26453 -0.26149 -0.20198 -0.19035 -0.02406 -0.01604 0.08327 0.09047 0.09306 0.09880 0.09898 0.11846 0.11884 0.11925 0.12204 0.13429 0.13758 0.14724 0.14830 0.14906 0.16606 0.16631 0.16894 0.17188 0.17563 0.17755 0.18139 0.19377 0.19566 0.19824 0.20393 0.20404 0.20629 0.21900 0.22477 0.22706 0.22781 0.24427 0.25709 0.26148 0.26626 0.27141 0.28610 0.29120 0.29410 0.30621 0.30688 0.32121 0.32864 0.33127 0.33765 0.35548 0.35669 0.35934 0.36395 0.38293 0.38815 0.40205 0.40400 0.41285 0.42276 0.43215 0.43730 0.44775 0.44817 0.45708 0.48373 0.48461 0.48649 0.50121 0.50811 0.51514 0.53536 0.55737 0.58949 0.58949 0.60190 0.61528 0.64411 0.66321 0.68408 0.74272 0.76499 0.79987 0.83670 0.87794 0.88270 0.90152 0.92381 0.95048 0.95512 0.95837 0.98217 1.01462 1.04081 1.06853 1.07465 1.07952 1.09414 1.10566 1.10789 1.11231 1.12424 1.12868 1.13165 1.13695 1.13788 1.14152 1.15826 1.19570 1.22710 1.22757 1.24577 1.25107 1.25441 1.27221 1.33376 1.39241 1.40638 1.42405 1.48847 22.34951 22.55744 22.58149 22.59343 22.63127 22.63494 22.63966 22.65663 22.67301 22.68754 22.70420 22.72981 22.77248 22.84770 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 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 H H H 0.446634 0.446632 -0.249861 -0.249856 0.254746 0.254747 -0.632160 -0.632156 -0.697989 -0.697990 -0.697993 -0.697989 -0.860165 -0.860163 0.225366 0.225365 0.227917 0.227918 0.212595 0.209485 0.224518 0.224518 0.209485 0.212594 0.224519 0.209486 0.212592 0.212597 0.209486 0.224517 0.230829 0.229734 0.229738 0.229738 0.229735 0.230829 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 C C C C C C C C C C C C C C 0.446634 0.446632 -0.024496 -0.024491 0.254746 0.254747 -0.404242 -0.404238 -0.051391 -0.051392 -0.051396 -0.051389 -0.169863 -0.169862 0.00000 2.77957720e-06 -2.41709274e-06 1.30995203e-05 1.94436748e+02 2.17232725e+00 1.54491739e+02 1.86445855e-03 2.38171648e-04 1.09376570e+02 -10.2927 -0.0004 0.0003 0.0005 11.3819 12.5118 19.6848 22.8966 66.6788 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6848 21.8867 66.6788 127.7574 141.2911 159.7460 174.1880 175.1273 197.0404 211.4714 213.1820 238.4405 239.3788 244.2504 271.1933 289.6915 299.7579 350.8411 400.2701 458.1103 466.2109 466.6836 472.3360 493.9267 582.0817 622.3147 662.6394 720.6924 762.2548 781.3781 869.9658 889.6746 893.7217 894.3607 913.8468 913.8510 953.4061 953.5877 986.2531 994.8035 1027.5624 1039.5532 1043.2549 1080.1756 1103.4175 1113.5268 1114.2224 1121.3380 1167.3797 1188.0812 1217.9340 1276.9249 1284.9318 1315.5703 1315.9111 1319.4396 1344.7914 1373.8390 1373.8823 1376.7607 1391.8719 1392.8143 1397.0487 1398.5768 1405.8182 1465.1481 1465.3185 1467.7400 1468.0695 1473.4929 1474.8814 1475.3860 1478.0779 1478.3838 1481.3575 1484.6478 1486.1136 1505.8162 1572.5907 1624.8661 2969.0554 2969.5582 2971.5016 2971.5543 2974.5130 2974.9130 3011.5825 3011.7121 3044.9392 3044.9731 3064.2977 3064.3434 3071.2273 3071.6110 3073.6811 3073.7698 3074.4237 3074.5726 3080.4310 3080.4686 3104.5410 3108.3367 2.6622 2.7015 2.8878 2.7470 2.7427 2.9076 1.0356 1.0305 2.5876 1.0627 1.0849 1.1217 1.0807 2.6301 2.5286 2.9910 3.3105 2.3813 2.4179 4.1313 4.1362 2.6009 2.6790 3.2234 2.7722 3.1669 4.1052 4.8613 2.7865 2.9858 2.7543 2.4261 1.4367 1.4456 1.1868 1.1868 1.4396 1.4413 1.4838 1.9571 1.5450 1.5608 1.5315 1.5099 1.9475 2.6568 2.6488 2.5305 2.0973 2.5049 1.5625 1.2579 5.5142 1.2929 1.2933 2.4607 1.4046 1.1954 1.1953 3.1112 1.4248 1.2033 1.4216 1.2082 1.8521 1.0450 1.0450 1.0516 1.0515 1.0817 1.0467 1.0463 1.0919 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