Gaussian 09 GINC-KIMIK2064 CBGUSER 000074652 EM64L-G09RevD.01 6-Jun-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 192.12659999999994 0 1 AuxInfo=1/0/N:6,7,8,12,10,13,9,14,5,11,15,4,2,3,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:31OOO1CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s9;s10;s11s12;s1;s2s3s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13958.inp" -scrdir="/scratch/" chk=000074652.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 000074652 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 14 11 14 15 31 15 5 6 7 8 9 10 16 17 18 19 20 21 22 23 24 11 25 12 26 13 13 27 28 15 29 30 1.3609 1.4269 1.3569 0.981 1.2218 1.5377 1.544 1.544 1.5457 1.3722 1.3722 1.0965 1.0964 1.0955 1.0954 1.0964 1.0966 1.0974 1.0965 1.0964 1.3949 1.0807 1.3948 1.0845 1.3948 1.3948 1.0862 1.0866 1.5035 1.0951 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 5 5 5 6 6 7 4 4 9 4 4 4 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 5 5 11 5 5 12 1 1 9 10 10 13 11 11 12 1 1 1 15 15 29 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 14 31 6 7 8 7 8 8 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 25 25 12 26 26 9 13 13 13 27 27 12 28 28 15 29 30 29 30 30 3 14 14 117.0762 111.9081 109.6572 109.6736 113.8541 109.2026 107.1676 107.161 118.3338 118.2996 123.3666 111.0936 111.0862 112.4401 107.656 107.4859 106.835 112.45 111.0797 111.0946 106.8353 107.4782 107.6589 110.6601 112.0616 112.0694 106.4427 106.4011 108.8956 118.3172 122.4709 119.1773 118.3115 122.9802 118.7083 120.0086 119.9918 119.9995 120.0075 120.0146 119.9778 119.9976 120.3295 119.6729 109.7847 109.0315 111.5895 108.5785 106.2901 111.4899 123.9844 110.1975 125.818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 31 31 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 25 25 5 5 26 26 1 1 9 9 10 10 27 27 1 1 29 29 30 30 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 11 11 14 14 14 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 9 13 15 29 30 3 14 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 11 25 11 25 12 26 12 26 1 13 1 13 13 27 13 27 12 28 12 28 11 28 11 28 2 3 2 3 2 3 30.0867 -150.007 150.6696 -90.4978 33.0929 -0.0344 -179.9705 -119.9971 60.0134 120.0935 -59.896 0.0466 -179.9429 57.7689 177.5807 -62.7446 177.9655 -62.2227 57.452 -66.2741 53.5376 173.2124 62.8018 -177.5209 -57.7093 -57.3848 62.2924 -177.8959 -173.1494 -53.4721 66.3396 -179.7017 -61.0666 61.7104 -58.2643 60.3708 -176.8521 58.8449 177.48 -59.7429 179.9941 -2.163 -0.0169 177.826 179.9976 -0.0163 0.0086 179.9947 179.9286 0.0222 2.0129 -177.8934 -0.0056 179.9975 -179.9924 0.0108 -179.9264 0.0786 -0.02 179.985 0.0116 -179.9934 -179.9916 0.0034 178.6025 -1.3322 59.4913 -120.4434 -60.566 119.4992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6828 LenP2D= 22779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.34D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00231 0.00244 0.00255 0.00327 0.00593 0.01681 0.01819 0.02155 0.02159 0.02185 0.02207 0.02216 0.02234 0.02312 0.02365 0.02449 0.04495 0.04946 0.05247 0.05303 0.05389 0.05408 0.05512 0.05525 0.05615 0.06381 0.06644 0.07713 0.11101 0.13480 0.14236 0.15065 0.15531 0.15700 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16015 0.16024 0.16088 0.16164 0.16419 0.16596 0.20076 0.21605 0.22243 0.22575 0.23897 0.25023 0.25378 0.26982 0.28062 0.28185 0.28838 0.30583 0.31796 0.33372 0.33994 0.34000 0.34061 0.34075 0.34085 0.34086 0.34110 0.34164 0.34244 0.34389 0.34658 0.35215 0.35296 0.35436 0.36510 0.38450 0.42434 0.43149 0.43761 0.45380 0.46933 0.50545 0.51247 0.51758 0.55216 0.92935 RFO step: Lambda=-8.19638186D-08. 1 2 0.00101270 0.00000044 0.00000027 0.00000012 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 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 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 2.67047 2.73756 2.65831 1.88036 2.34510 2.92687 2.94574 2.94576 2.92979 2.68246 2.68309 2.08895 2.09068 2.08684 2.08690 2.09079 2.08898 2.08869 2.09017 2.09017 2.67673 2.06461 2.66980 2.07002 2.66866 2.66128 2.07045 2.06680 2.87609 2.09737 2.09739 2.04663 1.91004 1.90609 1.90719 1.96751 1.90768 1.88759 1.88700 2.13011 2.08993 2.06314 1.93452 1.92274 1.94836 1.89067 1.88157 1.88408 1.94886 1.92335 1.93500 1.88322 1.88097 1.89047 1.91067 1.95201 1.95142 1.87568 1.87596 1.89503 2.10168 2.08353 2.09797 2.11031 2.09425 2.07862 2.16909 2.00128 2.11281 2.10867 2.09133 2.08318 2.06975 2.07954 2.13390 1.88656 1.95381 1.95459 1.89288 1.89262 1.88169 2.15154 1.88421 2.24744 -0.01085 3.13132 -3.13357 -1.04993 1.06584 0.00036 -3.14107 -2.09095 1.04699 2.10628 -1.03896 0.00766 -3.13759 1.06111 -3.12974 -1.03671 -3.13642 -1.04409 1.04894 -1.08588 1.00645 3.09948 1.03270 3.12539 -1.06500 -1.05227 1.04041 3.13321 -3.10318 -1.01049 1.08230 3.14065 -1.06567 1.06380 -1.03332 1.04354 -3.11018 1.03046 3.10732 -1.04639 3.13802 -0.00226 0.00003 -3.14026 -3.13724 0.00341 0.00084 3.14149 3.14102 -0.00118 -0.00190 3.13909 -0.00058 3.14083 -3.14123 0.00018 -3.14070 0.00045 0.00144 -3.14059 -0.00057 3.14148 3.14121 0.00007 -3.14043 0.00134 1.02102 -2.12040 -1.01790 2.12386 -0.00006 0.00006 0.00013 0.00001 -0.00006 0.00006 -0.00001 -0.00002 -0.00002 0.00002 -0.00007 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00020 -0.00002 -0.00008 0.00010 -0.00002 -0.00001 0.00000 0.00000 -0.00018 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00005 0.00013 -0.00003 0.00000 -0.00004 -0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00001 -0.00005 -0.00002 0.00003 0.00003 0.00004 -0.00003 -0.00005 -0.00017 -0.00003 0.00020 0.00002 0.00005 0.00004 -0.00003 -0.00003 -0.00005 0.00005 0.00004 0.00002 -0.00006 -0.00003 -0.00002 -0.00003 0.00006 0.00004 -0.00004 -0.00002 -0.00001 -0.00011 0.00002 0.00009 -0.00010 0.00016 -0.00006 0.00007 -0.00002 -0.00005 -0.00004 0.00003 0.00000 0.00009 0.00003 -0.00013 -0.00002 0.00005 -0.00011 0.00001 -0.00005 0.00011 -0.00001 -0.00005 0.00005 0.00024 0.00023 0.00027 0.00031 0.00041 -0.00018 -0.00037 0.00033 0.00026 0.00027 0.00020 0.00030 0.00023 -0.00026 -0.00025 -0.00026 -0.00022 -0.00020 -0.00021 -0.00027 -0.00026 -0.00027 0.00037 0.00035 0.00036 0.00035 0.00033 0.00034 0.00039 0.00037 0.00038 -0.00008 -0.00011 -0.00006 -0.00010 -0.00014 -0.00008 -0.00009 -0.00013 -0.00007 -0.00003 -0.00001 0.00004 0.00006 0.00006 0.00006 -0.00001 -0.00001 -0.00005 -0.00004 -0.00007 -0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00006 0.00001 0.00006 -0.00098 -0.00118 -0.00105 -0.00125 -0.00116 -0.00136 -0.00009 0.00015 0.00019 0.00003 -0.00004 0.00016 -0.00003 -0.00008 -0.00005 0.00006 -0.00005 0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00007 -0.00002 -0.00004 -0.00003 -0.00010 -0.00003 -0.00005 0.00004 0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00005 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00003 -0.00006 -0.00002 0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00011 0.00001 -0.00002 0.00005 0.00005 -0.00003 -0.00005 0.00008 0.00022 0.00023 -0.00059 -0.00066 -0.00067 0.00002 0.00029 0.00062 0.00101 0.00063 0.00101 0.00065 0.00103 0.00013 0.00015 0.00015 0.00007 0.00009 0.00009 0.00009 0.00010 0.00011 -0.00003 -0.00007 -0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00005 -0.00003 -0.00086 -0.00089 -0.00090 -0.00086 -0.00089 -0.00090 -0.00081 -0.00084 -0.00086 0.00011 0.00012 -0.00026 -0.00026 -0.00010 -0.00006 0.00027 0.00031 0.00009 0.00007 0.00008 0.00006 -0.00008 -0.00008 -0.00012 -0.00012 0.00011 0.00000 0.00012 0.00002 -0.00012 -0.00001 -0.00012 -0.00001 0.00027 0.00056 0.00040 0.00069 0.00033 0.00062 -0.00008 0.00016 0.00039 0.00002 -0.00011 0.00026 -0.00005 -0.00010 -0.00005 0.00006 -0.00023 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00016 -0.00003 0.00002 -0.00008 -0.00001 0.00002 0.00002 -0.00006 -0.00003 -0.00002 -0.00015 -0.00005 -0.00003 0.00007 0.00008 -0.00001 -0.00006 -0.00016 0.00000 0.00016 0.00002 0.00010 0.00001 -0.00004 -0.00003 -0.00006 0.00004 0.00005 0.00002 -0.00009 -0.00002 -0.00001 -0.00003 0.00008 0.00001 -0.00007 0.00003 -0.00001 -0.00008 0.00002 0.00006 -0.00007 0.00019 -0.00012 0.00004 0.00003 -0.00007 -0.00004 0.00003 0.00002 0.00011 0.00002 -0.00013 0.00000 -0.00006 -0.00010 0.00000 0.00000 0.00016 -0.00003 -0.00010 0.00013 0.00046 0.00046 -0.00031 -0.00035 -0.00026 -0.00016 -0.00008 0.00095 0.00127 0.00090 0.00122 0.00095 0.00127 -0.00013 -0.00011 -0.00011 -0.00015 -0.00012 -0.00012 -0.00018 -0.00016 -0.00016 0.00034 0.00028 0.00032 0.00036 0.00031 0.00034 0.00037 0.00032 0.00035 -0.00094 -0.00100 -0.00096 -0.00096 -0.00102 -0.00098 -0.00091 -0.00097 -0.00093 0.00008 0.00011 -0.00023 -0.00020 -0.00004 0.00000 0.00026 0.00030 0.00003 0.00003 0.00001 0.00000 -0.00010 -0.00009 -0.00014 -0.00014 0.00013 -0.00001 0.00014 -0.00001 -0.00011 0.00005 -0.00011 0.00005 -0.00071 -0.00062 -0.00064 -0.00055 -0.00083 -0.00074 2.67039 2.73773 2.65871 1.88038 2.34499 2.92712 2.94569 2.94567 2.92974 2.68251 2.68286 2.08896 2.09070 2.08684 2.08693 2.09081 2.08897 2.08870 2.09017 2.09017 2.67676 2.06458 2.66996 2.06999 2.66868 2.66120 2.07044 2.06682 2.87612 2.09731 2.09737 2.04661 1.90989 1.90605 1.90716 1.96759 1.90776 1.88757 1.88694 2.12996 2.08992 2.06330 1.93455 1.92284 1.94836 1.89062 1.88154 1.88402 1.94889 1.92340 1.93502 1.88313 1.88095 1.89046 1.91063 1.95208 1.95143 1.87560 1.87599 1.89502 2.10161 2.08355 2.09803 2.11024 2.09444 2.07851 2.16913 2.00131 2.11274 2.10862 2.09136 2.08320 2.06985 2.07956 2.13377 1.88656 1.95375 1.95449 1.89288 1.89262 1.88186 2.15151 1.88411 2.24757 -0.01039 3.13178 -3.13388 -1.05028 1.06558 0.00020 -3.14115 -2.09000 1.04826 2.10718 -1.03775 0.00861 -3.13632 1.06098 -3.12985 -1.03682 -3.13657 -1.04421 1.04882 -1.08607 1.00629 3.09932 1.03304 3.12567 -1.06469 -1.05191 1.04072 3.13355 -3.10281 -1.01018 1.08265 3.13971 -1.06667 1.06284 -1.03428 1.04252 -3.11115 1.02955 3.10635 -1.04732 3.13811 -0.00215 -0.00020 -3.14046 -3.13728 0.00341 0.00110 -3.14139 3.14105 -0.00115 -0.00189 3.13909 -0.00068 3.14073 -3.14137 0.00004 -3.14057 0.00044 0.00158 -3.14060 -0.00067 3.14153 3.14110 0.00012 -3.14114 0.00072 1.02038 -2.12095 -1.01874 2.12312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000018 0.003667 0.001013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.015734e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 14 11 14 15 31 15 5 6 7 8 9 10 16 17 18 19 20 21 22 23 24 11 25 12 26 13 13 27 28 15 29 30 1.4132 1.4487 1.4067 0.995 1.241 1.5488 1.5588 1.5588 1.5504 1.4195 1.4198 1.1054 1.1063 1.1043 1.1043 1.1064 1.1054 1.1053 1.1061 1.1061 1.4165 1.0925 1.4128 1.0954 1.4122 1.4083 1.0956 1.0937 1.522 1.1099 1.1099 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 15 5 5 5 6 6 7 4 4 9 4 4 4 16 16 17 4 4 4 19 19 20 4 4 4 22 22 23 5 5 11 5 5 12 1 1 9 10 10 13 11 11 12 1 1 1 15 15 29 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 14 31 6 7 8 7 8 8 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 25 25 12 26 26 9 13 13 13 27 27 12 28 28 15 29 30 29 30 30 3 14 14 117.2635 109.4373 109.2111 109.274 112.7303 109.3019 108.1507 108.1171 122.0464 119.744 118.2093 110.8399 110.1646 111.6326 108.3272 107.8061 107.9499 111.6612 110.1996 110.8671 107.9004 107.7715 108.3161 109.4731 111.8417 111.8081 107.4684 107.4848 108.5775 120.4176 119.3775 120.2049 120.9121 119.9914 119.0964 124.2797 114.665 121.0553 120.8178 119.8246 119.3576 118.5878 119.1486 122.2635 108.092 111.9451 111.9897 108.4543 108.4392 107.8131 123.2741 107.9573 128.7686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 11 31 31 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 25 25 5 5 26 26 1 1 9 9 10 10 27 27 1 1 29 29 30 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 11 11 14 14 14 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 9 13 15 29 30 3 14 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 11 25 11 25 12 26 12 26 1 13 1 13 13 27 13 27 12 28 12 28 11 28 11 28 2 3 2 3 2 -0.6216 179.4112 -179.5401 -60.1563 61.068 0.0206 -179.97 -119.8028 59.9881 120.6809 -59.5282 0.4386 -179.7705 60.7972 -179.321 -59.3989 -179.7038 -59.8219 60.1001 -62.2166 57.6652 177.5873 59.1696 179.0715 -61.0202 -60.2906 59.6113 179.5196 -177.7989 -57.897 62.0112 179.9459 -61.0586 60.9511 -59.2051 59.7903 -178.1999 59.041 178.0364 -59.9538 179.7955 -0.1295 0.0015 -179.9234 -179.7505 0.1951 0.0484 -180.006 179.967 -0.0678 -0.1087 179.8565 -0.0333 179.9562 -179.9794 0.01 -179.949 0.0257 0.0826 -179.9426 -0.0324 179.9937 179.9782 0.0042 -179.9332 0.0768 58.5001 -121.4899 -58.3216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:6,7,8,12,10,13,9,14,5,11,15,4,2,3,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:31OOO1CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s9;s10;s11s12;s1;s2s3s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.587481 0.000000 2.724491 2.277577 0.000000 4.886664 7.086789 7.358169 0.000000 3.623316 6.323226 6.195321 1.537656 0.000000 5.845135 7.774638 8.125908 1.544024 2.519068 0.000000 5.845710 8.325877 8.466297 1.544045 2.519339 2.517212 0.000000 4.985510 6.493631 7.201025 1.545659 2.583749 2.486348 2.486260 0.000000 2.386739 5.022558 4.929274 2.500012 1.372182 3.558639 3.559605 2.821500 0.000000 4.150668 7.200328 6.700368 2.499617 1.372240 3.024747 3.024058 3.845612 2.416022 0.000000 1.360891 4.674166 3.988735 3.781712 2.375807 4.707792 4.708714 4.213920 1.394888 2.789778 0.000000 3.658258 6.961728 6.042079 3.781346 2.375721 4.318359 4.317982 4.958203 2.789648 1.394813 2.415910 0.000000 2.386497 5.785211 4.692038 4.280854 2.743198 5.015583 5.015837 5.105756 2.415972 2.416004 1.394844 1.394842 0.000000 1.426873 2.347461 2.429722 5.087085 4.129790 5.960837 6.224249 4.787973 2.784004 4.965959 2.378177 4.750261 3.614329 0.000000 2.397699 1.356899 1.221802 6.554935 5.560852 7.327464 7.723094 6.220181 4.243176 6.278292 3.603944 5.865164 4.602931 1.503543 0.000000 5.575573 7.164692 7.608964 2.192014 2.755850 1.096497 3.484197 2.783369 3.503805 3.323105 4.551163 4.413557 4.931077 5.542494 6.797630 0.000000 6.768690 8.451194 9.003210 2.191861 3.483403 1.096419 2.786917 2.677018 4.452176 4.052095 5.690051 5.382739 6.078924 6.760006 8.127634 1.770229 0.000000 6.258071 8.487275 8.600047 2.208064 2.815475 1.095526 2.768383 3.467679 4.050514 2.792330 5.007931 4.058306 5.011142 6.573814 7.917762 1.767586 1.760131 0.000000 6.259480 9.005438 8.929529 2.208136 2.816371 2.767974 1.095434 3.467542 4.052076 2.792385 5.009688 4.058840 5.012374 6.818991 8.293179 3.778843 3.128917 2.567419 0.000000 6.768700 8.978079 9.321961 2.191755 3.483482 2.787377 1.096361 2.676260 4.452557 4.051776 5.690488 5.382559 6.079024 7.001039 8.498074 3.803644 2.608489 3.130457 1.760014 0.000000 5.576164 8.164103 8.224329 2.192142 2.755782 3.484299 1.096626 2.783901 3.505159 3.321156 4.552232 4.411941 4.930673 6.021422 7.515524 4.345100 3.803725 3.778921 1.767529 1.770319 0.000000 6.073991 7.362299 8.226761 2.188638 3.527928 2.709684 2.714393 1.097359 3.912303 4.673015 5.306497 5.889696 6.152259 5.806751 7.203284 3.128974 2.435023 3.701987 3.705105 2.439791 3.136952 0.000000 4.708432 5.731513 6.640506 2.205549 2.877602 2.747802 3.468084 1.096474 2.793766 4.173488 4.100232 5.140408 5.110949 4.263932 5.595819 2.594640 3.007800 3.793997 4.354455 3.698842 3.803212 1.757160 0.000000 4.719074 6.265613 6.945419 2.205595 2.882583 3.467904 2.742586 1.096407 2.803389 4.176704 4.109995 5.145513 5.118645 4.533116 5.970990 3.805207 3.696653 4.354033 3.789926 2.998727 2.589970 1.756630 1.784098 0.000000 2.613219 4.518307 4.866715 2.718620 2.154800 3.836094 3.814797 2.403508 1.080726 3.400236 2.140917 3.869899 3.389362 2.483302 3.975456 3.728596 4.547391 4.556411 4.538678 4.528152 3.690691 3.476185 2.212141 2.196615 0.000000 5.234986 8.233295 7.767719 2.727974 2.163219 2.901452 2.900058 4.244997 3.407336 1.084539 3.874117 2.138927 3.389886 6.025105 7.343119 3.406915 3.819958 2.317145 2.316007 3.819385 3.403982 4.879555 4.694704 4.695469 4.310401 0.000000 4.536904 7.856273 6.742892 4.652295 3.364379 5.019009 5.018279 5.938634 3.875802 2.154272 3.400056 1.086154 2.153907 5.704466 6.707518 5.147405 6.062190 4.550481 4.550586 6.061848 5.145099 6.815222 6.155006 6.159221 4.956012 2.459114 0.000000 2.634826 5.926105 4.443793 5.367389 3.829736 6.062898 6.063120 6.158637 3.402842 3.398417 2.157966 2.150984 1.086550 3.960726 4.641924 5.924236 7.136966 6.004756 6.005996 7.137046 5.923729 7.217372 6.113474 6.121504 4.287994 4.280595 2.475452 0.000000 2.062574 2.596862 3.113356 5.057325 4.312248 6.103879 6.061988 4.509887 2.959955 5.318882 2.887589 5.278830 4.229744 1.095078 2.123440 5.808619 6.793603 6.817451 6.779870 6.753858 5.732380 5.467575 4.077222 4.043421 2.339409 6.351292 6.285907 4.671547 0.000000 2.095685 2.571014 3.082290 4.641864 3.820103 5.286932 5.956254 4.327112 2.615314 4.714922 2.537796 4.672312 3.733173 1.097191 2.095219 4.725739 6.059939 5.940309 6.555232 6.671781 5.943158 5.304503 3.627974 4.309929 2.295147 5.713131 5.645854 4.228206 1.811999 0.000000 4.335907 0.980997 2.408078 8.048869 7.246304 8.699861 9.295068 7.469151 5.947934 8.063583 5.491186 7.732779 6.508712 3.227210 1.948553 8.050795 9.383644 9.390695 9.956057 9.956730 9.127042 8.327529 6.687917 7.242487 5.487155 9.101876 8.573763 6.525571 3.507210 3.476856 0.000000 1.0811974 0.2964621 0.2489288 -9.95816 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13219 0.85949 0.93676 0.88762 1.08763 1.10313 1.29039 0.25386 0.23880 0.44310 1.13227 0.85947 0.94992 0.86666 1.08120 1.14865 1.25247 0.27590 0.34978 0.48731 1.13252 0.85916 0.97992 0.83904 1.22315 1.13804 1.02716 0.34392 0.28027 0.36566 1.17435 0.81395 0.72629 0.50490 0.86270 0.85764 0.85843 0.01369 0.03829 0.00486 1.17435 0.81377 0.75773 0.37322 0.92164 0.92331 0.77171 -0.30073 -0.18259 0.16001 1.17425 0.81423 0.72686 0.69268 0.91225 0.92554 0.87574 0.23073 0.22106 0.14675 1.17425 0.81424 0.72684 0.69287 0.89125 0.92458 0.89807 0.19262 0.21202 0.19198 1.17424 0.81420 0.72501 0.71415 0.91742 0.87997 0.91819 0.23429 0.17973 0.22023 1.17421 0.81388 0.74231 0.57021 0.92962 0.93734 0.82299 0.11591 0.20676 0.28649 1.17426 0.81400 0.74758 0.52710 0.93927 0.92587 0.80308 0.23024 0.05552 0.23957 1.17437 0.81388 0.77499 0.26797 0.78403 0.97435 0.81417 0.02749 -0.11686 0.17338 1.17438 0.81407 0.75530 0.51835 0.91802 0.94333 0.76132 -0.03411 0.14149 0.23982 1.17430 0.81407 0.74809 0.54228 0.93452 0.91980 0.79839 0.08366 0.14419 0.23355 1.17426 0.81415 0.74802 0.61664 0.89488 0.78204 0.97425 0.10456 0.07094 0.17584 1.17456 0.81392 0.80987 0.18538 0.92016 0.81244 0.73979 0.14090 0.07865 0.17033 0.51445 0.26216 0.51518 0.27247 0.51685 0.26329 0.51691 0.26382 0.51520 0.27320 0.51423 0.26004 0.51477 0.25712 0.51585 0.26793 0.51575 0.26605 0.52416 0.19916 0.52169 0.23046 0.52099 0.24729 0.51509 0.22539 0.51362 0.23707 0.51007 0.24331 0.47517 0.13169 -1.0606 -2.9060 -0.7861 3.1918 -83.6915 -86.5431 -91.2136 -12.2839 -2.3778 -1.8229 3.4579 0.6063 -4.0642 -12.2839 -2.3778 -1.8229 69.5058 43.9247 3.4850 5.9960 -56.5698 -20.0489 22.8626 0.3523 -3.3958 5.3160 -3768.7981 -1127.4059 -309.7963 -400.7567 -89.0155 -24.1343 -8.4415 -7.7343 5.5599 -835.3434 -740.5921 -256.9545 19.0705 1.7231 -18.1880 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 0 192.12659999999994 AuxInfo=1/0/N:6,7,8,12,10,13,9,14,5,11,15,4,2,3,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:31OOO1CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s9;s10;s11s12;s1;s2s3s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.627542 0.000000 2.779232 2.331181 0.000000 5.098755 7.343313 7.686926 0.000000 3.783119 6.549863 6.501469 1.548831 0.000000 6.038015 8.341312 8.635295 1.558819 2.533312 0.000000 6.048266 8.343459 8.641437 1.558830 2.534309 2.542887 0.000000 5.220094 6.675624 7.479751 1.550379 2.580354 2.517800 2.517274 0.000000 2.501640 5.143472 5.133262 2.597496 1.419496 3.646778 3.654135 2.909948 0.000000 4.218245 7.457296 6.993979 2.568428 1.419828 3.085927 3.083148 3.902018 2.436442 0.000000 1.413153 4.805310 4.192288 3.895548 2.461166 4.807259 4.815462 4.325243 1.416465 2.807951 0.000000 3.676193 7.221118 6.331094 3.876758 2.464326 4.398694 4.400252 5.043109 2.816869 1.412800 2.425047 0.000000 2.378425 5.996284 4.941973 4.412241 2.863692 5.128288 5.134498 5.229655 2.462613 2.453140 1.412194 1.408289 0.000000 1.448656 2.369681 2.494337 5.302558 4.296127 6.312461 6.318331 4.988869 2.876981 5.103573 2.443595 4.867088 3.703815 0.000000 2.405069 1.406719 1.240972 6.823682 5.793415 7.809744 7.814624 6.446108 4.378881 6.502652 3.728717 6.078145 4.774771 1.521964 0.000000 5.776463 7.936219 8.250360 2.208604 2.791432 1.105424 3.515586 2.783577 3.593159 3.416413 4.666223 4.531909 5.073436 5.992696 7.430861 0.000000 7.001463 9.045015 9.533464 2.200656 3.501002 1.106338 2.781395 2.735690 4.566434 4.107506 5.813231 5.460832 6.202353 7.142520 8.636412 1.793057 0.000000 6.363289 9.017975 9.059067 2.217795 2.791550 1.104306 2.805147 3.499029 4.079577 2.796254 5.035007 4.070440 5.047293 6.859281 8.346410 1.785509 1.787880 0.000000 6.371311 9.018307 9.063010 2.218192 2.791395 2.807149 1.104341 3.498944 4.084873 2.791779 5.041174 4.070401 5.051774 6.863062 8.349206 3.827972 3.148007 2.617081 0.000000 7.011717 9.049516 9.540911 2.201160 3.502039 2.780214 1.106398 2.737507 4.573547 4.104575 5.820975 5.461452 6.207658 7.149730 8.642951 3.798185 2.559622 3.143056 1.787396 0.000000 5.796769 7.940689 8.262921 2.208971 2.794922 3.515799 1.105439 2.781610 3.607619 3.414837 4.682922 4.537517 5.087003 6.004487 7.440827 4.380107 3.798219 3.827220 1.785156 1.792993 0.000000 6.319655 7.565442 8.519017 2.183541 3.527135 2.735113 2.733067 1.105288 4.007953 4.733709 5.424337 5.977372 6.280266 6.024711 7.448103 3.117757 2.486331 3.747953 3.747457 2.486510 3.112614 0.000000 4.934702 6.138793 7.036651 2.214281 2.868916 2.776320 3.503614 1.106068 2.863163 4.218363 4.198696 5.213457 5.221850 4.573933 5.975896 2.584220 3.085431 3.811220 4.384702 3.759531 3.813015 1.782975 0.000000 4.940593 6.138595 7.039188 2.213862 2.867569 3.503802 2.776508 1.106070 2.867030 4.215067 4.202429 5.212058 5.223411 4.576896 5.977748 3.813696 3.758684 4.384191 3.810486 3.089789 2.582678 1.783164 1.796188 0.000000 2.771078 4.550187 5.022224 2.800610 2.174904 3.907520 3.917480 2.488810 1.092544 3.428307 2.181089 3.909394 3.449733 2.556155 4.061517 3.775906 4.658763 4.581536 4.589066 4.669096 3.794373 3.571726 2.265133 2.274501 0.000000 5.312707 8.523988 8.086920 2.764325 2.184197 2.935357 2.926119 4.279570 3.435026 1.095407 3.903191 2.168190 3.436109 6.180772 7.593638 3.481810 3.834855 2.309825 2.297107 3.825951 3.471036 4.915252 4.723131 4.717766 4.342226 0.000000 4.544433 8.152880 7.054648 4.744216 3.453068 5.093965 5.093921 6.024153 3.912493 2.176262 3.418829 1.095634 2.167165 5.830836 6.941738 5.268552 6.127379 4.558983 4.557253 6.126197 5.271642 6.901107 6.231202 6.228966 5.005024 2.490394 0.000000 2.555903 6.104129 4.652928 5.505768 3.957080 6.185783 6.192965 6.284121 3.444115 3.456572 2.166814 2.196335 1.093705 4.001283 4.766723 6.077258 7.270033 6.055089 6.060507 7.276303 6.092680 7.348269 6.224178 6.226382 4.339475 4.353674 2.529447 0.000000 2.128893 2.597911 3.183264 5.038345 4.205675 6.241791 5.869542 4.582892 2.854377 5.147953 2.766711 5.094227 4.076033 1.109878 2.148866 6.080983 6.982074 6.853485 6.504522 6.651367 5.405753 5.570282 4.344533 3.958410 2.342373 6.181054 6.098083 4.505392 0.000000 2.129448 2.596243 3.184033 5.042769 4.214155 5.869207 6.249900 4.583713 2.859438 5.160015 2.773866 5.107048 4.086737 1.109891 2.148680 5.400766 6.647054 6.508123 6.861669 6.989767 6.093008 5.569666 3.956510 4.346438 2.338811 6.193793 6.111955 4.515473 1.793701 0.000000 4.367423 0.995045 2.420731 8.330972 7.500385 9.318400 9.320219 7.668529 6.086279 8.353202 5.638549 8.025718 6.743731 3.250375 1.974987 8.889969 10.030666 9.979449 9.979412 10.034891 8.893880 8.548881 7.119987 7.119432 5.534106 9.431022 8.910747 6.728610 3.516885 3.515805 0.000000 1.0629224 0.2769710 0.2314870 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6777 LenP2D= 22483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.08D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.260765320009 -691.262561770561 -0.001796450552 -691.512257146339 -0.249695375778 -691.188618814240 0.323638332099 -691.597591570870 -0.408972756630 -691.632603030435 -0.035011459565 -691.635359962155 -0.002756931721 -691.635497522931 -0.000137560775 -691.635503843190 -0.000006320260 -691.635529366830 -0.000025523640 -691.635529429127 -0.000000062297 -691.635529584396 -0.000000155269 -691.635529632020 -0.000000047625 -691.635529657715 -0.000000025694 -691.635529658725 -0.000000001011 -691.635529658736 -0.000000000011 -691.635529658763 -0.000000000026 -691.635529659 17 6.892802394843e+02 -3.578442302182e+03 1.215466093656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.17291304e-01 -1.14329394e+00 -3.09275915e-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 8 8 8 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 0.034336777 0.017380500 0.004121423 -0.002534178 -0.032103227 -0.004669907 0.023235748 0.029098596 -0.001270187 -0.007711192 -0.008659776 0.000621180 -0.035607728 -0.049143234 0.001556177 -0.001216676 0.000787238 -0.003750591 -0.002387547 0.001695417 0.002772371 0.000483622 0.000446662 0.000035445 0.017608797 0.002861535 0.003706014 -0.004890264 0.029570693 -0.006279875 -0.015323788 -0.001735998 -0.003664050 -0.002001747 0.007992398 -0.000226224 0.011583990 0.016757355 0.001096377 0.000167778 -0.005984367 0.001600693 -0.014652711 0.009067148 0.008674466 0.004586706 -0.000927630 -0.004120835 -0.004015132 -0.005354861 0.001255874 -0.001957185 0.006080500 -0.000894003 -0.002019611 0.006016673 -0.001783118 -0.003625043 -0.005710596 -0.000802503 0.002850408 0.000716783 0.005306476 -0.005672559 -0.001657323 -0.000777221 0.005320290 -0.001107989 -0.003779934 0.003569701 0.000494246 0.005516588 -0.001655636 -0.006751049 0.000618048 -0.006685441 -0.002103844 -0.001056312 -0.000322334 0.006412317 -0.001291326 0.006162560 0.001903665 0.000397389 -0.001721105 -0.011233673 0.001791263 -0.006630401 -0.006195205 -0.002552036 0.010723903 0.001387047 -0.002151660 0.049143234 0.010933145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.653678919852 -691.653897757600 -0.000218837747 -691.653898546938 -0.000000789338 -691.653896837979 0.000001708959 -691.653990056137 -0.000093218158 -691.653990100905 -0.000000044768 -691.653990320983 -0.000000220077 -691.653990358082 -0.000000037099 -691.653990387975 -0.000000029893 -691.653990389067 -0.000000001092 -691.653990389215 -0.000000000148 -691.653990389269 -0.000000000055 -691.653990389234 0.000000000036 -691.653990389 13 6.882443630689e+02 -3.535773793330e+03 1.194766468512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 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 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 -18.822663 -18.799415 -18.781549 -10.052649 -9.982275 -9.965810 -9.923041 -9.915452 -9.906082 -9.905013 -9.900207 -9.896840 -9.887151 -9.884085 -9.884059 -1.030198 -0.979436 -0.951013 -0.782243 -0.741497 -0.709795 -0.672791 -0.657166 -0.618984 -0.615979 -0.579832 -0.556473 -0.529950 -0.504271 -0.469218 -0.457607 -0.455541 -0.442188 -0.419802 -0.411639 -0.404053 -0.392381 -0.383777 -0.381712 -0.376772 -0.351679 -0.349967 -0.334965 -0.333813 -0.331184 -0.321058 -0.320418 -0.307563 -0.294710 -0.289251 -0.281304 -0.276498 -0.272166 -0.245984 -0.222795 -0.194185 -0.062336 -0.034840 -0.027309 0.019617 0.055296 0.068965 0.085813 0.097334 0.097921 0.110786 0.116783 0.120401 0.123485 0.135610 0.145013 0.150586 0.152784 0.157845 0.160613 0.173823 0.177912 0.181027 0.185390 0.194247 0.209877 0.211304 0.218258 0.229537 0.235443 0.238440 0.256508 0.256951 0.276163 0.281089 0.283945 0.284647 0.289030 0.299048 0.299103 0.312719 0.327754 0.334244 0.343851 0.357170 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13233 0.85934 0.94557 0.90896 1.04087 1.07062 1.32037 0.26109 0.24699 0.46486 1.13237 0.85939 0.95339 0.89073 1.06102 1.11526 1.26775 0.27786 0.35039 0.51793 1.13257 0.85911 0.98324 0.84902 1.21573 1.14499 1.00666 0.33621 0.29834 0.36407 1.17439 0.81397 0.72524 0.52017 0.85397 0.85273 0.85477 0.02476 0.04250 0.01113 1.17445 0.81383 0.75520 0.43722 0.90358 0.91017 0.74820 -0.29766 -0.18616 0.19452 1.17428 0.81426 0.72588 0.70004 0.89768 0.92195 0.87603 0.21116 0.21757 0.15898 1.17428 0.81426 0.72583 0.70021 0.89425 0.92090 0.88053 0.20601 0.21336 0.16894 1.17426 0.81423 0.72379 0.71651 0.91254 0.87388 0.91615 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H H H H -0.250998 -0.426084 -0.189943 0.126363 0.546662 -0.697833 -0.698578 -0.749330 -0.561655 -0.436680 0.327896 -0.228495 -0.388145 -0.336306 0.159651 0.222221 0.207483 0.218115 0.217949 0.207567 0.222272 0.221253 0.214344 0.214694 0.261282 0.230096 0.225771 0.259353 0.245980 0.245647 0.389448 0.00000 -5.70496583e-01 -1.12842682e+00 9.54503353e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4501 -2.8682 0.2426 3.2230 -84.3446 -86.6885 -92.0920 -11.9548 1.3948 -0.6173 3.3638 1.0199 -4.3837 -11.9548 1.3948 -0.6173 55.6291 44.6230 13.1609 2.0851 -60.2228 9.8710 20.4012 0.2780 -0.3331 0.6980 -4078.5825 -1169.1523 -292.0563 -437.0757 0.8636 -31.9647 31.5407 -50.1426 45.7077 -892.5326 -809.3731 -265.4405 0.1175 -13.9100 -11.1101 0 -691.6539904 3.09E-9 4.13E-5 2.5008916,0.7582542,-3.2591458,-8.8880787,1.0369707,-0.4589571 C01 [X(C12H16O3)] -0.5704966 -1.1284268 0.0954503 @ -0.000082113 0.000063207 0.000001349 0.000022250 -0.000141485 0.000016837 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0.000008695 -0.000007655 0.000005675 0.000014632 -0.000002604 0.000008035 0.000004439 -0.000004544 192.12659999999994 AuxInfo=1/0/N:6,7,8,12,10,13,9,14,5,11,15,4,2,3,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:31OOO1CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s9;s10;s11s12;s1;s2s3s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000074652 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:6,7,8,12,10,13,9,14,5,11,15,4,2,3,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:31OOO1CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s9;s10;s11s12;s1;s2s3s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14735.inp" -scrdir="/scratch/" chk=000074652-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 000074652 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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| 0.000196 0.000055 0.024808 0.006555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.325916e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 961.1089316993 182 424 182 56 56 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 31 31 31 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 0 192.12659999999994 AuxInfo=1/0/N:6,7,8,12,10,13,9,14,5,11,15,4,2,3,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:31OOO1CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s9;s10;s11s12;s1;s2s3s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.627542 0.000000 2.779232 2.331182 0.000000 5.098754 7.343312 7.686925 0.000000 3.783119 6.549864 6.501470 1.548830 0.000000 6.038016 8.341312 8.635296 1.558820 2.533312 0.000000 6.048266 8.343459 8.641437 1.558831 2.534309 2.542888 0.000000 5.220094 6.675623 7.479750 1.550379 2.580354 2.517800 2.517275 0.000000 2.501641 5.143472 5.133263 2.597495 1.419496 3.646778 3.654135 2.909948 0.000000 4.218246 7.457296 6.993980 2.568428 1.419828 3.085927 3.083148 3.902018 2.436442 0.000000 1.413153 4.805310 4.192288 3.895547 2.461167 4.807260 4.815462 4.325243 1.416465 2.807951 0.000000 3.676194 7.221118 6.331095 3.876757 2.464326 4.398695 4.400252 5.043109 2.816869 1.412800 2.425048 0.000000 2.378425 5.996284 4.941973 4.412241 2.863693 5.128289 5.134499 5.229656 2.462613 2.453141 1.412195 1.408290 0.000000 1.448656 2.369681 2.494337 5.302557 4.296127 6.312462 6.318332 4.988869 2.876982 5.103573 2.443594 4.867088 3.703815 0.000000 2.405068 1.406719 1.240971 6.823682 5.793416 7.809745 7.814624 6.446108 4.378881 6.502653 3.728717 6.078146 4.774771 1.521964 0.000000 5.776463 7.936218 8.250360 2.208605 2.791432 1.105424 3.515587 2.783577 3.593159 3.416413 4.666223 4.531909 5.073437 5.992696 7.430861 0.000000 7.001463 9.045015 9.533464 2.200657 3.501002 1.106338 2.781396 2.735690 4.566434 4.107506 5.813231 5.460833 6.202354 7.142520 8.636413 1.793058 0.000000 6.363289 9.017974 9.059067 2.217796 2.791550 1.104306 2.805147 3.499029 4.079577 2.796254 5.035007 4.070440 5.047294 6.859281 8.346411 1.785510 1.787881 0.000000 6.371311 9.018307 9.063009 2.218193 2.791395 2.807150 1.104341 3.498944 4.084872 2.791778 5.041174 4.070400 5.051774 6.863062 8.349205 3.827972 3.148008 2.617081 0.000000 7.011718 9.049516 9.540911 2.201160 3.502039 2.780213 1.106398 2.737507 4.573547 4.104575 5.820976 5.461452 6.207659 7.149730 8.642951 3.798185 2.559622 3.143056 1.787397 0.000000 5.796769 7.940688 8.262921 2.208971 2.794922 3.515799 1.105439 2.781610 3.607619 3.414837 4.682922 4.537517 5.087003 6.004487 7.440827 4.380107 3.798219 3.827220 1.785156 1.792993 0.000000 6.319655 7.565442 8.519018 2.183542 3.527136 2.735113 2.733068 1.105289 4.007954 4.733709 5.424337 5.977372 6.280267 6.024711 7.448104 3.117757 2.486331 3.747954 3.747458 2.486510 3.112614 0.000000 4.934702 6.138793 7.036650 2.214281 2.868916 2.776320 3.503615 1.106068 2.863163 4.218363 4.198696 5.213458 5.221850 4.573933 5.975896 2.584220 3.085432 3.811221 4.384702 3.759531 3.813015 1.782976 0.000000 4.940594 6.138594 7.039188 2.213862 2.867569 3.503802 2.776508 1.106070 2.867031 4.215068 4.202429 5.212058 5.223412 4.576896 5.977748 3.813696 3.758685 4.384191 3.810486 3.089789 2.582678 1.783165 1.796188 0.000000 2.771078 4.550186 5.022223 2.800610 2.174905 3.907520 3.917481 2.488810 1.092544 3.428307 2.181088 3.909395 3.449733 2.556155 4.061516 3.775906 4.658763 4.581537 4.589066 4.669097 3.794373 3.571727 2.265133 2.274502 0.000000 5.312707 8.523987 8.086920 2.764325 2.184196 2.935357 2.926119 4.279570 3.435025 1.095407 3.903192 2.168189 3.436110 6.180772 7.593638 3.481810 3.834856 2.309825 2.297107 3.825952 3.471036 4.915252 4.723132 4.717767 4.342226 0.000000 4.544433 8.152880 7.054648 4.744217 3.453068 5.093966 5.093922 6.024153 3.912492 2.176262 3.418830 1.095634 2.167165 5.830836 6.941738 5.268553 6.127380 4.558983 4.557253 6.126197 5.271642 6.901108 6.231202 6.228967 5.005024 2.490394 0.000000 2.555903 6.104129 4.652928 5.505768 3.957080 6.185784 6.192965 6.284120 3.444114 3.456572 2.166814 2.196335 1.093704 4.001283 4.766723 6.077257 7.270033 6.055089 6.060506 7.276303 6.092680 7.348269 6.224178 6.226382 4.339474 4.353673 2.529447 0.000000 2.128893 2.597911 3.183265 5.038344 4.205675 6.241791 5.869542 4.582891 2.854377 5.147953 2.766711 5.094227 4.076033 1.109878 2.148867 6.080983 6.982074 6.853485 6.504522 6.651367 5.405753 5.570282 4.344533 3.958410 2.342372 6.181054 6.098083 4.505392 0.000000 2.129448 2.596243 3.184033 5.042769 4.214156 5.869207 6.249901 4.583713 2.859439 5.160016 2.773865 5.107049 4.086737 1.109892 2.148680 5.400766 6.647054 6.508124 6.861668 6.989767 6.093008 5.569666 3.956509 4.346438 2.338811 6.193793 6.111955 4.515473 1.793701 0.000000 4.367422 0.995045 2.420731 8.330971 7.500385 9.318400 9.320219 7.668528 6.086279 8.353202 5.638549 8.025718 6.743731 3.250375 1.974987 8.889969 10.030666 9.979449 9.979412 10.034891 8.893880 8.548881 7.119986 7.119431 5.534106 9.431022 8.910746 6.728609 3.516885 3.515805 0.000000 C12H16O3 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 0 192.12659999999994 AuxInfo=1/0/N:6,7,8,12,10,13,9,14,5,11,15,4,2,3,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:31OOO1CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s1s9;s10;s11s12;s1;s2s3s14;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0629223 0.2769710 0.2314870 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= 7503 NPrTT= 38038 LenC2= 6777 LenP2D= 22483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.08D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.298302798307 -691.277426758129 0.020876040179 -691.519258391092 -0.241831632964 -691.119613874258 0.399644516834 -691.619223694091 -0.499609819832 -691.650926669068 -0.031702974977 -691.653762956068 -0.002836287000 -691.653866290438 -0.000103334370 -691.653872241220 -0.000005950782 -691.654044372459 -0.000172131239 -691.654044124386 0.000000248073 -691.654044624885 -0.000000500499 -691.654044725600 -0.000000100715 -691.654044774294 -0.000000048694 -691.654044777080 -0.000000002786 -691.654044777110 -0.000000000030 -691.654044777113 -0.000000000003 -691.654044777 17 6.882440536790e+02 -3.535773108918e+03 1.194766078763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742818. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.71D+02 9.71D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 1.03D+02 3.38D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 3.99D-01 6.38D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 2.42D-04 1.67D-03. 55 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 3.76D-08 2.09D-05. 10 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 2.95D-12 2.74D-07. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 9.53D-16 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 439 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.130 -1.299 150.597 -0.144 -0.041 85.335 299.636 -9.715 290.930 -0.552 -0.075 132.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1510.900S Tue Jun 6 14:42:11 2017 -18.82266 -18.79942 -18.78155 -10.05265 -9.98228 -9.96582 -9.92305 -9.91547 -9.90609 -9.90503 -9.90022 -9.89685 -9.88715 -9.88408 -9.88407 -1.03020 -0.97944 -0.95101 -0.78225 -0.74150 -0.70980 -0.67280 -0.65717 -0.61899 -0.61598 -0.57983 -0.55648 -0.52995 -0.50428 -0.46922 -0.45761 -0.45554 -0.44219 -0.41980 -0.41165 -0.40406 -0.39238 -0.38378 -0.38171 -0.37677 -0.35168 -0.34997 -0.33497 -0.33381 -0.33119 -0.32106 -0.32042 -0.30757 -0.29471 -0.28925 -0.28131 -0.27650 -0.27217 -0.24598 -0.22280 -0.19419 -0.06234 -0.03484 -0.02732 0.01961 0.05530 0.06896 0.08581 0.09733 0.09791 0.11077 0.11678 0.12040 0.12348 0.13561 0.14501 0.15058 0.15278 0.15784 0.16061 0.17382 0.17790 0.18102 0.18539 0.19424 0.20988 0.21130 0.21826 0.22953 0.23544 0.23842 0.25649 0.25694 0.27613 0.28108 0.28393 0.28461 0.28903 0.29905 0.29909 0.31272 0.32771 0.33423 0.34385 0.35718 0.36416 0.38326 0.38543 0.38944 0.39006 0.39471 0.40494 0.40753 0.42249 0.42803 0.44352 0.45280 0.45470 0.46664 0.48572 0.50675 0.51151 0.51305 0.54356 0.57033 0.57174 0.59580 0.60301 0.62282 0.62511 0.64205 0.66118 0.67189 0.70103 0.70791 0.75410 0.75782 0.78491 0.82252 0.85752 0.86154 0.87887 0.90291 0.92559 0.94243 0.95166 0.95524 0.98802 0.99098 1.03280 1.05094 1.06003 1.06631 1.08722 1.08964 1.12954 1.13969 1.14028 1.15133 1.16106 1.17927 1.19745 1.22711 1.25855 1.26649 1.29537 1.33935 1.45026 1.51296 1.56305 1.64823 1.80071 22.31796 22.38102 22.53890 22.55762 22.57199 22.60804 22.63096 22.63628 22.66960 22.70734 22.72702 22.79657 41.43493 41.50215 41.55850 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 O O O 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 -0.251000 -0.426085 -0.189951 0.126505 0.546317 -0.697825 -0.698622 -0.749401 -0.561915 -0.436336 0.327927 -0.228526 -0.388111 -0.336305 0.159669 0.222234 0.207485 0.218120 0.217955 0.207580 0.222292 0.221266 0.214352 0.214699 0.261360 0.230088 0.225805 0.259360 0.245980 0.245637 0.389444 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 O O O C C C C C C C C C C C C -0.251000 -0.036641 -0.189951 0.126505 0.546317 -0.049985 -0.050795 -0.099083 -0.300555 -0.206248 0.327927 -0.002721 -0.128752 0.155313 0.159669 0.00000 5.78354426e-01 -1.12846104e+00 -6.19489522e-03 1.81129651e+02 -1.29855015e+00 1.50596997e+02 -1.44074069e-01 -4.07173126e-02 8.53353933e+01 0.0003 0.0007 0.0008 4.8659 9.6871 16.5494 26.6077 28.7310 57.6194 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5576 28.3094 57.4377 74.1005 112.8990 143.1271 171.4094 213.7952 227.7377 230.2731 258.0353 300.5642 312.3396 322.2515 337.5147 340.0276 383.7403 439.8885 462.9426 504.3019 511.7257 522.2808 534.9724 614.5093 621.8623 627.8640 688.1203 707.3943 801.8040 804.6624 870.7730 876.2778 899.2849 901.8685 920.0425 931.7743 944.0818 977.5972 986.1532 1007.6134 1013.3415 1021.1472 1026.7646 1058.0511 1082.2574 1125.5483 1178.3246 1203.3691 1206.2938 1212.5680 1220.3172 1255.8141 1278.4108 1311.9539 1369.8270 1374.7364 1375.1041 1391.2599 1403.1905 1423.3130 1451.2814 1460.9729 1465.4036 1467.0606 1478.3286 1490.0540 1491.5392 1497.9943 1600.5317 1604.9106 1706.0223 2956.7971 2971.3135 2973.2617 2977.9267 3010.1722 3066.8057 3068.6180 3068.9420 3076.6359 3079.5215 3083.4524 3129.2527 3149.8586 3171.4998 3174.4617 3526.7352 8.4063 3.5556 5.0500 5.3523 2.5727 2.7312 6.1808 1.0677 2.9339 4.9053 1.1240 3.6229 2.3221 1.1220 4.9723 2.7299 2.4175 3.4138 2.9906 4.1945 1.7150 3.0972 4.8685 6.2402 3.7170 1.6134 5.9925 1.9087 1.4844 3.6217 1.6045 3.9543 1.4258 3.4808 1.6889 1.6624 1.2054 1.3313 6.1925 1.8786 3.2327 1.5728 1.3825 2.8046 1.6383 1.7061 1.1300 1.1094 2.7967 3.2626 2.6755 1.6907 3.6093 1.3068 2.5333 1.2132 1.1915 2.8768 1.2190 2.8736 1.1206 1.0506 1.0485 1.1108 1.1394 1.7062 1.0578 1.0964 6.7192 5.9617 9.2795 1.0553 1.0351 1.0347 1.0358 1.1033 1.1005 1.0997 1.1000 1.0985 1.0996 1.0990 1.0861 1.0933 1.0905 1.0960 1.0643 0.0035 0.0017 0.0098 0.0173 0.0193 0.0330 0.1070 0.0288 0.0897 0.1532 0.0441 0.1928 0.1335 0.0686 0.3337 0.1860 0.2097 0.3892 0.3776 0.6285 0.2646 0.4978 0.8209 1.3884 0.8469 0.3747 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