Gaussian 09 GINC-KIMIK2065 CBGUSER 000067954 EM64L-G09RevD.01 1-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 230.19929999999988 0 1 AuxInfo=1/0/N:18,19,17,16,11,10,12,13,8,7,14,15,5,6,4,3,9,2,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s3;s4s7;s1;s2;s4;s6;s6;s9s12;s9s13;s10;s11s16;s1;s1;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11481.inp" -scrdir="/scratch/" chk=000067954.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 000067954 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R37 R38 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 18 19 19 19 9 18 19 3 4 10 5 7 8 11 6 20 12 13 8 21 22 14 15 16 23 17 24 14 25 15 26 27 28 17 29 30 31 32 33 34 35 36 1.4104 1.4493 1.4495 1.4631 1.407 1.3835 1.3364 1.4519 1.4632 1.3843 1.4735 1.0879 1.3854 1.3855 1.3432 1.0791 1.0773 1.3948 1.3948 1.3974 1.0843 1.3975 1.0847 1.395 1.0868 1.3949 1.0868 1.0864 1.0863 1.4061 1.0868 1.0868 1.0958 1.0959 1.0951 1.0959 1.095 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 3 3 4 2 2 5 2 2 8 3 3 6 5 5 12 3 3 8 4 4 7 1 1 14 2 2 16 4 4 17 6 6 14 6 6 15 9 9 12 9 9 13 10 10 17 11 11 16 1 1 1 31 31 32 1 1 1 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 19 4 10 10 5 7 7 8 11 11 6 20 20 12 13 13 8 21 21 7 22 22 14 15 15 16 23 23 17 24 24 14 25 25 15 26 26 12 27 27 13 28 28 17 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 120.4254 120.4137 119.1577 105.2077 133.4018 121.3904 126.6939 107.5149 125.7912 109.762 120.985 129.2529 125.8067 120.3156 113.8776 119.326 119.3072 121.3669 109.6661 125.5066 124.8273 107.8493 124.8554 127.2953 120.0021 120.0009 119.997 117.8491 121.8414 120.3095 118.0283 121.5055 120.4661 119.3092 121.3413 119.3493 119.3146 121.3446 119.3406 120.0103 121.8564 118.1293 120.0021 121.8779 118.1159 120.8823 119.6585 119.4592 120.8648 119.6674 119.4678 111.1623 111.4772 110.7597 106.6777 107.4575 109.1354 111.4988 110.761 111.1163 109.1565 106.6497 107.4879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 18 18 19 19 9 9 9 19 19 19 9 9 9 18 18 18 4 4 10 10 3 3 10 10 3 3 4 4 2 2 7 7 2 2 5 5 2 2 11 11 2 2 8 8 3 3 20 20 5 5 13 13 5 5 12 12 3 3 21 21 1 1 15 15 1 1 14 14 2 2 23 23 4 4 24 24 6 6 25 25 6 6 26 26 10 10 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 3 3 3 3 4 4 4 4 10 10 10 10 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 6 6 6 6 12 12 12 12 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 17 17 17 17 14 15 14 15 31 32 33 31 32 33 34 35 36 34 35 36 5 7 5 7 8 11 8 11 16 23 16 23 6 20 6 20 8 21 8 21 7 22 7 22 17 24 17 24 12 13 12 13 14 25 14 25 15 26 15 26 4 22 4 22 12 27 12 27 13 28 13 28 17 29 17 29 16 30 16 30 9 27 9 27 9 28 9 28 11 30 11 30 29.9987 -149.9675 -150.651 29.3828 161.1588 42.2762 -79.45 -18.1996 -137.0822 101.1916 42.1836 -79.5854 161.0146 -138.458 99.7731 -19.6269 -179.9839 -0.0125 -0.0515 179.92 0.0056 179.9481 -179.9369 0.0056 -179.9387 0.048 -0.0151 179.9716 179.9953 0.0774 0.0288 -179.8891 0.0155 -179.9792 179.9873 -0.0074 0.0038 179.9822 -179.9325 0.0459 0.0113 -179.9883 179.9413 -0.0583 -91.0824 88.9217 88.8401 -91.1558 179.9964 -0.1867 -0.0078 179.8091 -179.9877 -0.1491 0.0165 179.8551 -0.0118 -179.9895 179.9829 0.0052 -179.9673 0.7801 -0.0011 -179.2537 179.9761 0.7327 0.0099 -179.2335 0.008 -179.9934 -179.9789 0.0196 -0.0183 179.9946 179.9814 -0.0058 -0.0001 179.2801 -179.8206 -0.5404 -0.0174 179.2541 -179.8593 -0.5878 0.0088 179.996 -179.9898 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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= 11026 NPrTT= 56395 LenC2= 9344 LenP2D= 30263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.38D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00488 0.00976 0.01036 0.01421 0.01588 0.01667 0.01859 0.01905 0.01961 0.01991 0.02030 0.02052 0.02085 0.02087 0.02101 0.02112 0.02157 0.02169 0.02210 0.02214 0.02219 0.02221 0.02236 0.02271 0.02282 0.02415 0.02546 0.03933 0.07218 0.07285 0.07463 0.07552 0.15203 0.15768 0.15949 0.15993 0.15995 0.15999 0.16000 0.16000 0.16001 0.16008 0.16010 0.16019 0.16056 0.16115 0.16187 0.16403 0.16826 0.21128 0.21974 0.22042 0.22563 0.23016 0.23351 0.23577 0.24636 0.24860 0.24964 0.25168 0.25369 0.30172 0.33338 0.33823 0.34152 0.34157 0.34211 0.34235 0.34259 0.34291 0.35057 0.35078 0.35158 0.35181 0.35187 0.35367 0.35380 0.35425 0.35462 0.35972 0.36270 0.36599 0.37197 0.38568 0.38893 0.39327 0.40534 0.42030 0.42783 0.43037 0.44070 0.45718 0.46154 0.47327 0.47532 0.47699 0.48046 0.48794 0.50946 0.54631 0.62165 RFO step: Lambda=-1.20404939D-07. 1 2 3 0.00283128 0.00000384 0.00000000 0.00000301 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.63590 2.77670 2.77679 2.81377 2.71673 2.66120 2.62021 2.78812 2.77646 2.66592 2.75474 2.08191 2.70254 2.70238 2.61890 2.05903 2.06508 2.70888 2.71167 2.68046 2.07260 2.67791 2.07144 2.64708 2.07416 2.64674 2.06499 2.06628 2.06664 2.68006 2.07120 2.07136 2.08068 2.09505 2.09549 2.09545 2.09476 2.08075 2.09585 2.09813 2.08919 1.88361 2.30305 2.09648 2.15562 1.84222 2.28517 1.87812 2.10713 2.29792 2.29821 2.00669 1.97823 2.06537 2.18929 2.02826 1.91505 2.18722 2.17953 1.90570 2.17782 2.19953 2.11961 2.11755 2.04597 2.07743 2.11738 2.08838 2.07269 2.10928 2.10121 2.14020 2.07092 2.07200 2.12889 2.09010 2.06335 2.10585 2.10130 2.07603 2.11665 2.09695 2.06950 2.10763 2.08893 2.08662 2.10501 2.09226 2.08592 1.91011 1.94904 1.95117 1.88303 1.88369 1.88438 1.95222 1.94901 1.90984 1.88488 1.88243 1.88297 -0.00200 3.12726 -3.13775 -0.00849 3.12754 1.04373 -1.06968 -0.01987 -2.10367 2.06610 1.07163 -1.04314 -3.12668 -2.06414 2.10427 0.02074 -3.13214 -0.00861 0.02011 -3.13955 0.01200 -3.13511 -3.13875 -0.00267 3.13557 -0.00541 0.00569 -3.13528 -3.07829 0.07595 0.08634 -3.04260 0.00178 -3.08539 3.12343 0.03626 -0.01111 3.11375 3.13684 -0.02149 -0.00115 3.13957 3.13340 -0.00907 -2.92506 0.24234 0.20404 -2.91175 3.13342 0.00470 -0.03161 3.12286 3.13998 0.04337 0.02370 -3.07291 0.00563 -3.11897 3.09310 -0.03150 -3.13800 0.00730 0.01544 -3.12245 3.13032 -0.02488 -0.02310 3.10488 -0.00500 3.13801 3.13599 -0.00419 0.00188 -3.14096 -3.13884 0.00150 0.01238 -3.13286 3.14110 -0.00415 0.00323 -3.12496 3.10050 -0.02768 0.00120 -3.13915 3.14138 0.00103 0.00007 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00007 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 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 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 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 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00009 0.00014 -0.00002 -0.00001 0.00004 -0.00023 0.00013 0.00012 -0.00002 0.00002 0.00011 -0.00014 0.00001 -0.00008 0.00008 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00017 0.00002 0.00009 0.00002 0.00005 0.00006 0.00006 0.00000 0.00000 -0.00001 0.00004 -0.00007 0.00008 -0.00011 -0.00001 0.00010 0.00002 -0.00012 0.00000 0.00002 -0.00002 0.00036 0.00000 -0.00037 0.00001 0.00004 -0.00005 -0.00002 0.00019 -0.00017 0.00013 -0.00010 -0.00003 0.00001 -0.00031 0.00028 -0.00002 -0.00009 0.00010 0.00012 0.00005 -0.00017 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00007 0.00000 0.00036 -0.00035 0.00001 0.00003 -0.00004 0.00010 0.00004 -0.00014 0.00010 0.00012 -0.00022 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00002 -0.00009 -0.00006 0.00007 0.00008 0.00002 -0.00005 -0.00008 -0.00002 -0.00005 0.00022 -0.00001 -0.00143 -0.00139 0.00042 0.00045 0.00236 0.00234 0.00241 0.00052 0.00050 0.00057 0.00044 0.00059 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0.00006 0.00006 0.00012 0.00011 -0.00015 -0.00024 -0.00020 -0.00029 -0.00001 -0.00002 0.00005 0.00004 -0.00001 -0.00001 0.00004 0.00005 0.00011 0.00012 -0.00017 -0.00017 0.00005 0.00014 -0.00056 -0.00047 0.00001 0.00000 0.00002 0.00001 0.00003 0.00009 0.00012 -0.00011 -0.00002 0.00004 -0.00014 0.00015 0.00013 -0.00001 0.00003 0.00007 -0.00012 0.00004 -0.00005 0.00005 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00004 0.00000 0.00012 0.00001 0.00006 0.00003 0.00002 0.00003 0.00003 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00010 -0.00010 0.00000 0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00040 0.00005 -0.00046 0.00003 0.00002 -0.00005 -0.00015 0.00022 -0.00008 0.00010 -0.00015 0.00004 -0.00004 -0.00032 0.00031 -0.00003 -0.00012 0.00015 0.00006 0.00000 -0.00006 -0.00001 -0.00003 0.00004 -0.00001 0.00005 -0.00004 -0.00005 0.00027 -0.00023 -0.00003 0.00000 0.00001 0.00006 0.00004 -0.00009 0.00004 0.00006 -0.00010 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00006 -0.00014 0.00010 0.00002 0.00003 0.00017 -0.00027 -0.00007 0.00000 0.00028 -0.00010 -0.00298 -0.00300 0.00000 -0.00002 0.00457 0.00445 0.00447 0.00161 0.00149 0.00151 0.00234 0.00241 0.00276 0.00531 0.00538 0.00572 0.00044 0.00002 0.00062 0.00020 0.00010 0.00011 -0.00006 -0.00005 -0.00007 -0.00002 0.00013 0.00018 0.00123 0.00128 0.00175 0.00181 -0.00014 0.00073 -0.00059 0.00028 -0.00019 -0.00051 -0.00020 -0.00052 -0.00004 -0.00018 -0.00003 -0.00017 0.00158 0.00204 0.00152 0.00199 0.00028 0.00045 -0.00015 0.00002 -0.00047 0.00008 -0.00001 0.00054 0.00021 0.00053 -0.00068 -0.00036 -0.00012 -0.00064 -0.00011 -0.00062 -0.00004 -0.00047 -0.00005 -0.00048 -0.00012 -0.00013 -0.00017 -0.00019 0.00005 0.00000 0.00019 0.00014 0.00021 0.00072 0.00005 0.00055 0.00011 0.00054 -0.00043 -0.00001 0.00003 0.00008 0.00004 0.00010 2.63594 2.77679 2.77691 2.81366 2.71671 2.66124 2.62007 2.78827 2.77659 2.66591 2.75477 2.08198 2.70242 2.70242 2.61885 2.05908 2.06508 2.70887 2.71164 2.68046 2.07261 2.67795 2.07144 2.64720 2.07416 2.64680 2.06502 2.06630 2.06667 2.68009 2.07121 2.07136 2.08068 2.09509 2.09545 2.09555 2.09466 2.08074 2.09589 2.09809 2.08917 1.88360 2.30306 2.09648 2.15602 1.84227 2.28471 1.87815 2.10715 2.29787 2.29806 2.00691 1.97815 2.06548 2.18914 2.02830 1.91501 2.18690 2.17984 1.90567 2.17770 2.19968 2.11967 2.11754 2.04591 2.07742 2.11734 2.08842 2.07268 2.10934 2.10117 2.14015 2.07119 2.07177 2.12886 2.09010 2.06336 2.10591 2.10133 2.07594 2.11669 2.09701 2.06941 2.10763 2.08894 2.08661 2.10500 2.09227 2.08592 1.91006 1.94910 1.95103 1.88313 1.88371 1.88441 1.95239 1.94874 1.90977 1.88488 1.88271 1.88287 -0.00498 3.12426 -3.13775 -0.00851 3.13211 1.04818 -1.06520 -0.01825 -2.10218 2.06762 1.07398 -1.04073 -3.12392 -2.05883 2.10965 0.02646 -3.13170 -0.00859 0.02073 -3.13935 0.01211 -3.13500 -3.13880 -0.00273 3.13549 -0.00543 0.00582 -3.13510 -3.07706 0.07724 0.08809 -3.04079 0.00164 -3.08466 3.12284 0.03654 -0.01130 3.11324 3.13664 -0.02200 -0.00119 3.13939 3.13336 -0.00924 -2.92349 0.24438 0.20556 -2.90976 3.13370 0.00514 -0.03176 3.12287 3.13951 0.04345 0.02369 -3.07237 0.00584 -3.11843 3.09241 -0.03186 -3.13813 0.00666 0.01533 -3.12307 3.13029 -0.02535 -0.02315 3.10439 -0.00512 3.13788 3.13581 -0.00438 0.00193 -3.14096 -3.13866 0.00163 0.01260 -3.13215 3.14115 -0.00360 0.00334 -3.12442 3.10007 -0.02769 0.00123 -3.13907 3.14142 0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000014 0.009931 0.002831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.470242e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 18 19 19 19 9 18 19 3 4 10 5 7 8 11 6 20 12 13 8 21 22 14 15 16 23 17 24 14 25 15 26 27 28 17 29 30 31 32 33 34 35 36 1.3949 1.4694 1.4694 1.489 1.4376 1.4082 1.3866 1.4754 1.4692 1.4107 1.4577 1.1017 1.4301 1.43 1.3859 1.0896 1.0928 1.4335 1.435 1.4184 1.0968 1.4171 1.0962 1.4008 1.0976 1.4006 1.0927 1.0934 1.0936 1.4182 1.096 1.0961 1.101 1.1087 1.1089 1.1089 1.1085 1.1011 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 9 18 3 3 4 2 2 5 2 2 8 3 3 6 5 5 12 3 3 8 4 4 7 1 1 14 2 2 16 4 4 17 6 6 14 6 6 15 9 9 12 9 9 13 10 10 17 11 11 16 1 1 1 31 31 32 1 1 1 34 34 35 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 19 4 10 10 5 7 7 8 11 11 6 20 20 12 13 13 8 21 21 7 22 22 14 15 15 16 23 23 17 24 24 14 25 25 15 26 26 12 27 27 13 28 28 17 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 120.0835 120.214 119.7017 107.923 131.9551 120.1193 123.508 105.5515 130.9305 107.6083 120.7294 131.6614 131.6775 114.9748 113.3443 118.3372 125.437 116.2106 109.7242 125.3185 124.8779 109.1885 124.78 126.0239 121.4446 121.3265 117.2253 119.0277 121.3167 119.6556 118.7565 120.8531 120.3904 122.6245 118.6548 118.7166 121.9766 119.7539 118.2211 120.6565 120.3954 118.9478 121.2753 120.1464 118.5738 120.7584 119.687 119.5546 120.608 119.8776 119.5143 109.4412 111.672 111.7938 107.8898 107.9276 107.9671 111.8539 111.6702 109.426 107.9958 107.8551 107.8863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 18 18 19 19 9 9 9 19 19 19 9 9 9 18 18 18 4 4 10 10 3 3 10 10 3 3 4 4 2 2 7 7 2 2 5 5 2 2 11 11 2 2 8 8 3 3 20 20 5 5 13 13 5 5 12 12 3 3 21 21 1 1 15 15 1 1 14 14 2 2 23 23 4 4 24 24 6 6 25 25 6 6 26 26 10 10 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 3 3 3 3 4 4 4 4 10 10 10 10 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 6 6 6 6 12 12 12 12 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 17 17 17 14 15 14 15 31 32 33 31 32 33 34 35 36 34 35 36 5 7 5 7 8 11 8 11 16 23 16 23 6 20 6 20 8 21 8 21 7 22 7 22 17 24 17 24 12 13 12 13 14 25 14 25 15 26 15 26 4 22 4 22 12 27 12 27 13 28 13 28 17 29 17 29 16 30 16 30 9 27 9 27 9 28 9 28 11 30 11 -0.1148 179.1786 -179.7801 -0.4866 179.1948 59.8016 -61.2879 -1.1382 -120.5314 118.3791 61.4 -59.7677 -179.1454 -118.2666 120.5658 1.188 -179.4582 -0.4934 1.1521 -179.883 0.6878 -179.6285 -179.8369 -0.1533 179.6547 -0.3099 0.326 -179.6385 -176.3731 4.3518 4.9469 -174.3282 0.1019 -176.78 178.9595 2.0776 -0.6364 178.4049 179.7276 -1.2311 -0.066 179.884 179.5304 -0.5195 -167.5937 13.8849 11.6906 -166.8308 179.5317 0.2691 -1.8111 178.9264 179.9075 2.4848 1.358 -176.0647 0.3228 -178.7036 177.2215 -1.8049 -179.7944 0.4181 0.8844 -178.9031 179.3544 -1.4257 -1.3235 177.8964 -0.2864 179.7948 179.6788 -0.2401 0.1077 -179.9639 -179.8426 0.0858 0.7096 -179.4999 179.9717 -0.2378 0.185 -179.0469 177.6457 -1.5862 0.0688 -179.8599 179.9878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.19929999999988 AuxInfo=1/0/N:18,19,17,16,11,10,12,13,8,7,14,15,5,6,4,3,9,2,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s3;s4s7;s1;s2;s4;s6;s6;s9s12;s9s13;s10;s11s16;s1;s1;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.976476 0.000000 6.526974 1.463149 0.000000 8.609084 1.406992 2.280454 0.000000 5.654658 2.502708 1.336394 3.580847 0.000000 4.181174 3.879453 2.502244 4.757590 1.473484 0.000000 6.464735 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-698.9948 -468.4185 47.9347 25.4335 -22.7188 23.2260 -7.5924 -2.3782 -1629.6897 -1719.9925 -224.5003 -6.7203 -3.7955 -10.4473 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 0 230.19929999999988 AuxInfo=1/0/N:18,19,17,16,11,10,12,13,8,7,14,15,5,6,4,3,9,2,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s3;s4s7;s1;s2;s4;s6;s6;s9s12;s9s13;s10;s11s16;s1;s1;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.214666 0.000000 6.794421 1.488983 0.000000 9.091716 1.437634 2.366719 0.000000 5.753241 2.533594 1.386555 3.693695 0.000000 4.297715 3.940021 2.595295 4.959331 1.457745 0.000000 7.044821 2.360482 1.475408 2.327608 2.603817 3.323929 0.000000 8.427620 2.345931 2.340425 1.469241 3.696360 4.639810 1.385861 0.000000 1.394860 6.824593 5.415576 7.732094 4.358589 2.902893 5.752010 7.137504 0.000000 8.925006 1.408247 2.646493 2.466129 3.197846 4.648147 3.752428 3.682149 7.533815 0.000000 10.481444 2.475821 3.709559 1.410746 4.963065 6.299062 3.711709 2.627636 9.113365 2.865171 0.000000 3.742180 4.987072 3.815481 6.160655 2.479791 1.430122 4.707018 5.989431 2.462666 5.403601 7.433967 0.000000 3.747201 4.695139 3.222437 5.410056 2.566593 1.430038 3.337293 4.714095 2.471339 5.656909 6.810442 2.428334 0.000000 2.467119 6.318542 5.053292 7.418399 3.787347 2.483439 5.735751 7.084473 1.433479 6.797363 8.734627 1.400773 2.819088 0.000000 2.466982 6.085744 4.614319 6.800255 3.840104 2.475488 4.664845 6.033219 1.434952 6.998932 8.203981 2.805160 1.400594 2.448682 0.000000 10.338029 2.435905 3.882183 2.817937 4.598257 6.053080 4.726495 4.263926 8.945546 1.418436 2.462945 6.817422 7.005150 8.213102 8.368194 0.000000 11.037985 2.827107 4.292247 2.433494 5.318121 6.752352 4.711408 3.859402 9.646184 2.465956 1.417091 7.706374 7.496649 9.075186 8.894086 1.418227 0.000000 1.469364 9.122695 7.775711 10.124919 6.598089 5.195052 8.207392 9.591990 2.481813 9.669575 11.484673 4.280380 4.952917 2.879614 3.809906 11.086877 11.913716 0.000000 1.469413 8.957732 7.487692 9.664337 6.630598 5.192038 7.469856 8.814233 2.483481 9.818971 11.071592 4.945729 4.281134 3.810573 2.880722 11.207892 11.772052 2.541221 0.000000 6.228691 2.686050 2.103858 4.061356 1.101700 2.147448 3.521124 4.413908 4.862258 2.825215 5.147096 2.595169 3.477492 3.993190 4.615754 4.231926 5.203755 6.870928 7.265731 0.000000 6.419145 3.415755 2.285343 3.378083 3.018082 3.253771 1.089590 2.198810 5.220458 4.783018 4.728453 4.644598 2.830798 5.452965 4.004932 5.808121 5.786735 7.674604 6.683935 4.072246 0.000000 9.065091 3.395641 3.398170 2.276970 4.720180 5.535964 2.212732 1.092794 7.838867 4.674018 3.034465 6.916024 5.406941 7.927155 6.638402 5.073093 4.414533 10.300132 9.305880 5.488607 2.651783 0.000000 8.530772 2.188987 2.978649 3.470314 3.030341 4.383184 4.322655 4.534146 7.163993 1.096773 3.961794 4.873795 5.573827 6.266494 6.826043 2.180448 3.454513 9.137235 9.545855 2.309486 5.254518 5.581289 0.000000 11.217352 3.474061 4.550986 2.185836 5.874721 7.139512 4.246572 2.953713 9.874984 3.961320 1.096159 8.343775 7.501515 9.602017 8.872053 3.456659 2.186633 12.288316 11.705238 6.159265 5.151946 2.956576 5.057908 0.000000 4.619422 4.948705 4.035125 6.254325 2.667642 2.180690 5.165998 6.330238 3.448457 5.082460 7.414977 1.097597 3.426790 2.155073 3.902711 6.454494 7.489892 4.901428 5.917834 2.314784 5.301607 7.329828 4.378363 8.397065 0.000000 4.610608 4.432411 2.996244 4.884040 2.828047 2.188636 2.678267 3.989356 3.446549 5.572518 6.278867 3.428663 1.092745 3.910720 2.145512 6.824210 7.121937 5.912144 4.885681 3.877833 2.007501 4.556472 5.693562 6.856627 4.344815 0.000000 2.725592 7.132450 5.959255 8.309123 4.633913 3.459288 6.744825 8.071012 2.199216 7.459820 9.583181 2.154164 3.912196 1.093429 3.451163 8.857009 9.816812 2.534345 4.188982 4.637630 6.510082 8.944289 6.810433 10.491770 2.457387 5.003793 0.000000 2.720644 6.765411 5.289600 7.308813 4.713887 3.451266 5.065627 6.370977 2.198025 7.788833 8.710396 3.898265 2.150086 3.449337 1.093617 9.116047 9.520432 4.183789 2.530466 5.577153 4.240395 6.823856 7.713771 9.278643 4.995780 2.440539 4.373176 0.000000 10.991895 3.429519 4.807207 3.913908 5.334150 6.763877 5.766949 5.358257 9.611927 2.180178 3.450605 7.365616 7.823171 8.762435 9.150845 1.096034 2.178556 11.636934 11.944737 4.780880 6.838637 6.164988 2.503930 4.355035 6.863648 7.733535 9.307176 9.955315 0.000000 12.132259 3.923104 5.386844 3.429722 6.405763 7.844200 5.745459 4.787877 10.739953 3.452950 2.181091 8.775278 8.588652 10.151160 9.986917 2.178187 1.096114 12.997480 12.865724 6.246291 6.806952 5.196270 4.349663 2.517660 8.517814 8.193122 10.872420 10.601534 2.498841 0.000000 2.109100 10.148475 8.772501 11.104412 7.635672 6.210706 9.112853 10.497994 3.386327 10.737583 12.479049 5.363579 5.829812 3.964270 4.576012 12.155843 12.953369 1.101050 2.575039 7.950667 8.506035 11.152241 10.224887 13.252118 6.002370 6.718682 3.622373 4.733874 12.722533 14.041188 0.000000 2.142734 9.061255 7.758779 10.097000 6.557955 5.225118 8.254572 9.622700 2.813045 9.552429 11.434357 4.188111 5.172262 2.859375 4.176457 10.957624 11.816612 1.108652 3.289731 6.754704 7.769913 10.356597 8.989535 12.258595 4.669321 6.180478 2.320063 4.683066 11.475124 12.890179 1.786442 0.000000 2.144415 9.113477 7.840460 10.202424 6.587688 5.251615 8.418942 9.790767 2.824987 9.537730 11.526121 4.212848 5.183957 2.882442 4.177930 10.944026 11.853845 1.108887 3.278115 6.730700 7.991619 10.566293 8.921337 12.380644 4.696870 6.174885 2.343958 4.665640 11.421091 12.922597 1.787061 1.793652 0.000000 2.145181 8.871326 7.418108 9.523756 6.637797 5.249357 7.339874 8.648888 2.828799 9.762254 10.916552 5.178117 4.213228 4.183201 2.882134 11.126398 11.645680 3.278047 1.108865 7.318277 6.552440 9.108359 9.533119 11.520296 6.187635 4.670950 4.679507 2.328162 11.882294 12.729088 3.342635 4.166005 3.744739 0.000000 2.142637 8.812910 7.325379 9.402155 6.606039 5.220227 7.138255 8.445243 2.814891 9.775745 10.811695 5.162921 4.187231 4.174453 2.864362 11.138549 11.603312 3.289798 1.108502 7.342404 6.263756 8.848331 9.599184 11.378910 6.175336 4.661365 4.680510 2.331892 11.935262 12.691834 3.352925 3.775197 4.165777 1.793840 0.000000 2.108976 10.024363 8.559617 10.754494 7.659194 6.208516 8.563953 9.909342 3.387246 10.850693 12.161723 5.823844 5.364845 4.576020 3.965284 12.248559 12.844190 2.574793 1.101084 8.239831 7.772782 10.393034 10.533417 12.801519 6.727066 5.986755 4.738568 3.618805 12.959632 13.938960 2.131985 3.352237 3.343428 1.786248 1.786308 0.000000 1.3880546 0.1344327 0.1232194 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= 213 213 213 213 214 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 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 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 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 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 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= 11026 NPrTT= 56395 LenC2= 9227 LenP2D= 29790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.54D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -749.494540645715 -749.601764368764 -0.107223723049 -749.777964941065 -0.176200572301 -749.775138605989 0.002826335076 -749.783562081938 -0.008423475949 -749.783971771043 -0.000409689105 -749.784033019804 -0.000061248761 -749.784041416628 -0.000008396825 -749.784118094584 -0.000076677955 -749.784118423398 -0.000000328815 -749.784118391507 0.000000031891 -749.784118532085 -0.000000140578 -749.784118541064 -0.000000008979 -749.784118541325 -0.000000000261 -749.784118541367 -0.000000000043 -749.784118541378 -0.000000000010 -749.784118541 16 7.471668424499e+02 -4.235239285389e+03 1.491523965682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28105456e+00 8.15390691e-02 1.35638696e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004519750 -0.001394423 0.000010129 0.010251231 0.005411568 0.000907595 -0.002021616 -0.001120913 0.000036000 -0.008221447 0.017627699 0.002933897 0.017640204 -0.023950971 -0.004221162 -0.033157473 -0.002845114 -0.000162373 0.028082214 0.006221380 0.001041953 -0.024114788 0.006613713 0.001140945 0.037654004 0.007866122 0.001385832 0.003006175 -0.009004744 -0.001496027 -0.010848973 0.006218838 0.001069278 0.011995913 0.004950550 -0.013342256 0.012106122 -0.001273715 0.013805711 -0.008017516 0.004280318 -0.019955698 -0.006812956 -0.008055107 0.019275616 -0.012145707 -0.005710527 -0.000944233 -0.011252563 -0.005091565 -0.000865470 0.001707035 -0.001759365 -0.003593321 0.000656405 0.002377829 0.003359107 -0.006773797 -0.008504205 -0.001598279 0.009641833 -0.000042513 -0.000008333 -0.002562040 0.009869806 0.001629681 0.003732351 -0.006959235 -0.001160047 -0.003102202 0.006707862 0.001130588 -0.004609449 -0.000328854 -0.003739651 -0.004727173 -0.000874957 0.003451834 0.005640741 0.001632841 -0.002874533 0.005594786 0.000911715 0.003363425 -0.003935672 -0.004774503 -0.000795644 -0.006440364 -0.000412159 -0.000066074 0.004385365 0.000099902 0.003666190 -0.005282065 0.004371054 -0.002599737 0.003266677 -0.000020729 -0.012525321 -0.003391917 -0.005970629 0.002284168 0.002199576 0.001316693 0.012808685 0.004376836 0.001616340 -0.003352478 0.037654004 0.009104892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -749.816929027834 -749.816937168376 -0.000008140543 -749.816937104447 0.000000063930 -749.816937190906 -0.000000086459 -749.816937195492 -0.000000004586 -749.816937197798 -0.000000002306 -749.816937197943 -0.000000000144 -749.816937197919 0.000000000023 -749.816937197927 -0.000000000008 -749.816937198 9 7.458373268321e+02 -4.182582510117e+03 1.465856142473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.88922 0.93896 0.85822 0.18565 0.20431 0.14011 1.17426 0.81439 0.73362 0.70632 0.91769 0.92922 0.83964 0.20616 0.19750 0.12718 0.51739 0.26776 0.51789 0.25982 0.51477 0.24107 0.51772 0.25542 0.51657 0.24291 0.51651 0.25813 0.51875 0.25890 0.51791 0.24414 0.51794 0.24536 0.51662 0.26391 0.51661 0.26357 0.51321 0.26779 0.51055 0.25138 0.51051 0.25220 0.51058 0.25242 0.51060 0.25047 0.51321 0.26754 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.148467 0.094696 0.324673 0.330813 -0.421768 0.502907 -0.376600 -0.459267 0.400463 -0.386700 -0.431344 -0.439602 -0.357427 -0.371592 -0.373604 -0.253987 -0.242169 -0.644937 -0.645961 0.214858 0.222295 0.244168 0.226856 0.240513 0.225361 0.222351 0.237950 0.236699 0.219472 0.219814 0.218999 0.238065 0.237290 0.236999 0.238935 0.219249 0.00000 2.60045886e+00 -6.74735981e-03 -1.02834218e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6097 -0.0172 -0.2614 6.6149 -76.4499 -114.8225 -104.8356 1.4965 -0.1468 10.1710 22.2527 -16.1198 -6.1329 1.4965 -0.1468 10.1710 186.6374 -11.5772 -11.0328 -11.3056 2.8460 -0.6054 6.4973 -3.8559 -1.7919 -8.4650 -8248.6928 -476.5810 -831.4225 17.9958 98.4520 -39.8577 -210.4139 146.4313 -183.4271 -1826.5373 -1745.0877 -192.2261 82.5138 55.8624 -22.2389 0 -749.8169372 2.875E-9 2.148E-5 16.5443604,-11.9846962,-4.5596642,1.1125853,-0.1091742,7.5618907 C01 [X(C18H17N1)] 2.6004589 -0.0067474 -0.1028342 @ 0.000070556 0.000056765 -0.000021756 0.000041933 0.000014339 0.000018694 -0.000084363 -0.000017146 0.000002727 0.000001184 0.000001391 -0.000005041 0.000070195 -0.000012959 -0.000023465 -0.000040150 0.000013037 -0.000005858 0.000024395 -0.000009703 0.000029724 -0.000020261 0.000024882 0.000000323 -0.000095421 -0.000028927 -0.000017128 -0.000012073 -0.000022129 -0.000001652 -0.000004116 0.000001512 0.000004601 0.000005361 -0.000030439 -0.000012458 0.000021757 0.000027947 0.000023006 0.000022462 0.000021828 0.000010755 -0.000012415 -0.000006084 0.000010719 0.000003619 -0.000003559 0.000002210 -0.000002303 -0.000001334 0.000000528 -0.000008418 -0.000023724 -0.000004782 -0.000002627 -0.000014617 0.000024562 0.000001919 0.000020651 -0.000015554 -0.000006049 0.000017555 -0.000024406 -0.000008113 0.000006629 -0.000007562 0.000006818 -0.000002092 0.000000045 -0.000000593 -0.000000345 0.000002499 -0.000005352 0.000000717 0.000003205 0.000005695 -0.000034084 0.000009932 0.000013441 -0.000005626 0.000005323 0.000010910 0.000003482 -0.000006005 -0.000001642 -0.000002729 -0.000002185 -0.000002402 -0.000002685 -0.000002380 0.000009990 -0.000008855 0.000010509 -0.000005505 0.000001810 0.000003458 -0.000002487 -0.000008889 -0.000001583 0.000003061 -0.000000987 -0.000000505 -0.000006596 0.000007395 -0.000000277 0.000007588 0.000016974 -0.000010220 230.19929999999988 AuxInfo=1/0/N:18,19,17,16,11,10,12,13,8,7,14,15,5,6,4,3,9,2,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s3;s4s7;s1;s2;s4;s6;s6;s9s12;s9s13;s10;s11s16;s1;s1;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000067954 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 230.19929999999988 0 1 AuxInfo=1/0/N:18,19,17,16,11,10,12,13,8,7,14,15,5,6,4,3,9,2,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s3;s4s7;s1;s2;s4;s6;s6;s9s12;s9s13;s10;s11s16;s1;s1;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2334.inp" -scrdir="/scratch/" chk=000067954-Freq.chk nprocshared=8 mem=31GB #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 000067954 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000138 0.000040 0.075477 0.028817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.861065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.0721169634 224 524 224 66 66 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 0 230.19929999999988 AuxInfo=1/0/N:18,19,17,16,11,10,12,13,8,7,14,15,5,6,4,3,9,2,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s3;s4s7;s1;s2;s4;s6;s6;s9s12;s9s13;s10;s11s16;s1;s1;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.214666 0.000000 6.794421 1.488983 0.000000 9.091715 1.437633 2.366718 0.000000 5.753242 2.533594 1.386555 3.693695 0.000000 4.297715 3.940022 2.595296 4.959331 1.457746 0.000000 7.044821 2.360482 1.475408 2.327607 2.603817 3.323930 0.000000 8.427620 2.345931 2.340425 1.469240 3.696360 4.639810 1.385861 0.000000 1.394860 6.824594 5.415576 7.732093 4.358589 2.902893 5.752010 7.137504 0.000000 8.925006 1.408247 2.646493 2.466129 3.197845 4.648148 3.752428 3.682149 7.533816 0.000000 10.481444 2.475821 3.709560 1.410747 4.963066 6.299063 3.711710 2.627636 9.113365 2.865171 0.000000 3.742181 4.987072 3.815481 6.160654 2.479791 1.430121 4.707018 5.989431 2.462666 5.403601 7.433967 0.000000 3.747201 4.695139 3.222436 5.410055 2.566593 1.430038 3.337293 4.714095 2.471339 5.656909 6.810442 2.428334 0.000000 2.467118 6.318542 5.053292 7.418399 3.787347 2.483439 5.735751 7.084473 1.433479 6.797363 8.734628 1.400773 2.819088 0.000000 2.466982 6.085745 4.614319 6.800255 3.840105 2.475488 4.664846 6.033220 1.434952 6.998933 8.203982 2.805161 1.400595 2.448682 0.000000 10.338029 2.435905 3.882183 2.817937 4.598257 6.053080 4.726495 4.263925 8.945546 1.418436 2.462945 6.817422 7.005150 8.213102 8.368195 0.000000 11.037985 2.827107 4.292247 2.433494 5.318121 6.752353 4.711408 3.859401 9.646184 2.465956 1.417091 7.706374 7.496649 9.075186 8.894086 1.418228 0.000000 1.469363 9.122695 7.775711 10.124918 6.598089 5.195052 8.207392 9.591990 2.481813 9.669575 11.484673 4.280380 4.952917 2.879614 3.809905 11.086877 11.913716 0.000000 1.469413 8.957733 7.487692 9.664337 6.630599 5.192038 7.469856 8.814233 2.483481 9.818971 11.071593 4.945729 4.281134 3.810572 2.880722 11.207892 11.772052 2.541221 0.000000 6.228690 2.686051 2.103857 4.061355 1.101699 2.147448 3.521124 4.413907 4.862258 2.825215 5.147097 2.595168 3.477492 3.993190 4.615754 4.231926 5.203756 6.870928 7.265730 0.000000 6.419144 3.415754 2.285343 3.378082 3.018082 3.253771 1.089590 2.198810 5.220457 4.783018 4.728453 4.644597 2.830797 5.452965 4.004932 5.808121 5.786735 7.674603 6.683934 4.072245 0.000000 9.065091 3.395641 3.398170 2.276971 4.720181 5.535965 2.212733 1.092794 7.838867 4.674018 3.034465 6.916024 5.406942 7.927156 6.638403 5.073093 4.414533 10.300132 9.305881 5.488607 2.651784 0.000000 8.530772 2.188987 2.978649 3.470313 3.030341 4.383185 4.322655 4.534146 7.163993 1.096773 3.961794 4.873795 5.573827 6.266494 6.826044 2.180448 3.454514 9.137235 9.545855 2.309486 5.254518 5.581290 0.000000 11.217351 3.474061 4.550986 2.185837 5.874720 7.139512 4.246572 2.953713 9.874984 3.961320 1.096158 8.343775 7.501515 9.602017 8.872053 3.456659 2.186633 12.288316 11.705238 6.159265 5.151947 2.956575 5.057908 0.000000 4.619422 4.948706 4.035125 6.254325 2.667643 2.180690 5.165999 6.330239 3.448458 5.082461 7.414978 1.097597 3.426790 2.155073 3.902711 6.454494 7.489892 4.901428 5.917834 2.314784 5.301607 7.329829 4.378363 8.397065 0.000000 4.610608 4.432412 2.996244 4.884039 2.828047 2.188636 2.678268 3.989357 3.446549 5.572518 6.278867 3.428663 1.092745 3.910720 2.145512 6.824210 7.121937 5.912143 4.885681 3.877833 2.007500 4.556473 5.693562 6.856627 4.344816 0.000000 2.725591 7.132451 5.959255 8.309123 4.633913 3.459288 6.744825 8.071012 2.199216 7.459820 9.583182 2.154164 3.912196 1.093429 3.451163 8.857010 9.816812 2.534345 4.188981 4.637630 6.510082 8.944289 6.810434 10.491770 2.457387 5.003793 0.000000 2.720644 6.765410 5.289599 7.308812 4.713888 3.451265 5.065627 6.370976 2.198025 7.788833 8.710396 3.898264 2.150086 3.449336 1.093616 9.116046 9.520432 4.183789 2.530466 5.577152 4.240394 6.823856 7.713770 9.278642 4.995780 2.440539 4.373175 0.000000 10.991895 3.429518 4.807207 3.913908 5.334149 6.763877 5.766949 5.358257 9.611927 2.180177 3.450605 7.365615 7.823171 8.762435 9.150845 1.096034 2.178557 11.636933 11.944736 4.780880 6.838637 6.164988 2.503930 4.355036 6.863647 7.733535 9.307176 9.955314 0.000000 12.132259 3.923103 5.386844 3.429722 6.405763 7.844200 5.745459 4.787877 10.739953 3.452950 2.181091 8.775278 8.588652 10.151160 9.986918 2.178186 1.096114 12.997480 12.865724 6.246291 6.806952 5.196270 4.349663 2.517661 8.517814 8.193123 10.872420 10.601534 2.498841 0.000000 2.109100 10.148475 8.772501 11.104411 7.635672 6.210705 9.112853 10.497993 3.386326 10.737583 12.479050 5.363579 5.829812 3.964269 4.576011 12.155843 12.953369 1.101050 2.575039 7.950666 8.506034 11.152241 10.224887 13.252117 6.002369 6.718681 3.622372 4.733874 12.722532 14.041188 0.000000 2.142733 9.061255 7.758779 10.096999 6.557955 5.225118 8.254572 9.622700 2.813045 9.552429 11.434358 4.188112 5.172262 2.859375 4.176457 10.957624 11.816613 1.108652 3.289731 6.754704 7.769912 10.356597 8.989536 12.258595 4.669321 6.180478 2.320063 4.683066 11.475124 12.890180 1.786442 0.000000 2.144414 9.113477 7.840459 10.202424 6.587688 5.251614 8.418942 9.790767 2.824986 9.537730 11.526122 4.212848 5.183957 2.882442 4.177929 10.944026 11.853845 1.108886 3.278114 6.730699 7.991618 10.566293 8.921337 12.380643 4.696870 6.174884 2.343957 4.665639 11.421090 12.922597 1.787061 1.793652 0.000000 2.145181 8.871326 7.418107 9.523755 6.637797 5.249356 7.339874 8.648888 2.828798 9.762253 10.916552 5.178116 4.213228 4.183200 2.882133 11.126397 11.645679 3.278046 1.108864 7.318276 6.552439 9.108359 9.533119 11.520296 6.187635 4.670950 4.679506 2.328162 11.882293 12.729087 3.342634 4.166004 3.744738 0.000000 2.142637 8.812910 7.325379 9.402154 6.606039 5.220226 7.138254 8.445243 2.814890 9.775744 10.811695 5.162921 4.187231 4.174453 2.864361 11.138548 11.603312 3.289798 1.108502 7.342403 6.263756 8.848332 9.599184 11.378910 6.175335 4.661364 4.680509 2.331892 11.935261 12.691833 3.352924 3.775196 4.165776 1.793840 0.000000 2.108976 10.024363 8.559617 10.754494 7.659194 6.208516 8.563953 9.909342 3.387246 10.850693 12.161724 5.823845 5.364846 4.576020 3.965284 12.248559 12.844190 2.574792 1.101084 8.239831 7.772781 10.393034 10.533417 12.801519 6.727066 5.986755 4.738567 3.618806 12.959632 13.938960 2.131984 3.352236 3.343428 1.786249 1.786308 0.000000 C18H17N 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 0 230.19929999999988 AuxInfo=1/0/N:18,19,17,16,11,10,12,13,8,7,14,15,5,6,4,3,9,2,1/E:(1,2)(7,8)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s3;s4s7;s1;s2;s4;s6;s6;s9s12;s9s13;s10;s11s16;s1;s1;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3880548 0.1344327 0.1232194 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= 11026 NPrTT= 56395 LenC2= 9227 LenP2D= 29790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.54D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -749.541289830612 -749.630508824140 -0.089218993528 -749.742691102687 -0.112182278547 -749.267057173351 0.475633929336 -749.759759897522 -0.492702724171 -749.815274111703 -0.055514214181 -749.816618424092 -0.001344312389 -749.816653929298 -0.000035505206 -749.816725831204 -0.000071901906 -749.816733951174 -0.000008119970 -749.816949528324 -0.000215577150 -749.816949601594 -0.000000073270 -749.816949767399 -0.000000165805 -749.816949934998 -0.000000167599 -749.816949974432 -0.000000039434 -749.816949975508 -0.000000001076 -749.816949975583 -0.000000000075 -749.816949975590 -0.000000000007 -749.816949975604 -0.000000000014 -749.816949976 19 7.458372499279e+02 -4.182582327992e+03 1.465856011125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400458. IVT= 172658 IEndB= 172658 NGot= 4160749568 MDV= 3843044311 LenX= 3843044311 LenY= 3842993694 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= 25200 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= 4160748980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238523. 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= 25200 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= 1.04D-14 1.00D-09 XBig12= 3.01D+03 5.13D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 5.24D+02 3.96D+00. 108 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.20D+00 1.80D-01. 108 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.72D-03 2.94D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.62D-07 3.36D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.31D-11 3.49D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 2.83D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 522 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 533.750 -6.440 199.487 -0.615 -1.236 89.823 1160.116 -62.269 436.741 3.209 -4.364 139.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1765.500S Thu Jun 1 18:04:17 2017 -14.03668 -9.95397 -9.94073 -9.94067 -9.90869 -9.90717 -9.90686 -9.90568 -9.90436 -9.90362 -9.90170 -9.89161 -9.89118 -9.89079 -9.88990 -9.88948 -9.88924 -9.88898 -9.88715 -0.87941 -0.78702 -0.77299 -0.72925 -0.70545 -0.68706 -0.67303 -0.66533 -0.64702 -0.62884 -0.60693 -0.56161 -0.54922 -0.53244 -0.52020 -0.49696 -0.48881 -0.47146 -0.45032 -0.43891 -0.42581 -0.41309 -0.40560 -0.40161 -0.39193 -0.37971 -0.37762 -0.37578 -0.36800 -0.35888 -0.35448 -0.35040 -0.33920 -0.33621 -0.32922 -0.32700 -0.30491 -0.29525 -0.28903 -0.28300 -0.27403 -0.26184 -0.23130 -0.22793 -0.20072 -0.17876 -0.16079 -0.08660 -0.03688 -0.02701 -0.00511 0.01803 0.05953 0.07132 0.07386 0.08548 0.08772 0.10226 0.11315 0.11533 0.11792 0.12624 0.13144 0.13214 0.13835 0.14124 0.14183 0.14787 0.15283 0.16279 0.17439 0.17537 0.18007 0.19446 0.20578 0.20695 0.21058 0.21630 0.22138 0.22876 0.23310 0.23898 0.25318 0.25907 0.27613 0.27942 0.28743 0.29129 0.29930 0.31121 0.31407 0.31757 0.32092 0.32785 0.33223 0.33628 0.33984 0.34442 0.34770 0.35849 0.35958 0.36054 0.36925 0.37120 0.37509 0.37812 0.38132 0.39072 0.39332 0.39992 0.40631 0.41164 0.41826 0.42065 0.42361 0.43127 0.43662 0.43908 0.44524 0.44833 0.45726 0.46366 0.47236 0.48031 0.49475 0.50483 0.51160 0.53496 0.54874 0.55763 0.56509 0.57979 0.59493 0.59899 0.62286 0.62605 0.63539 0.65092 0.65855 0.67128 0.67865 0.71281 0.72095 0.72893 0.75732 0.76334 0.76994 0.77919 0.82328 0.83814 0.88925 0.90532 0.92308 0.93810 0.95335 0.96035 0.97772 0.98930 0.99720 1.01714 1.02185 1.02608 1.04314 1.04640 1.06186 1.08209 1.08953 1.10003 1.12107 1.12585 1.14324 1.16190 1.16910 1.19976 1.20309 1.24878 1.27492 1.29891 1.30443 1.32840 1.35084 1.40931 1.42676 1.47048 1.48194 1.55451 22.26748 22.42523 22.50624 22.51513 22.54559 22.55912 22.57439 22.58954 22.60069 22.61506 22.66793 22.70221 22.74054 22.75135 22.75888 22.79269 22.80159 22.82408 31.53961 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.148482 0.094777 0.324663 0.330831 -0.421848 0.502917 -0.376590 -0.459225 0.400373 -0.386743 -0.431365 -0.439644 -0.357417 -0.371576 -0.373439 -0.254010 -0.242190 -0.644996 -0.645830 0.214857 0.222315 0.244149 0.226856 0.240534 0.225380 0.222363 0.237907 0.236675 0.219479 0.219832 0.219001 0.238067 0.237293 0.236959 0.238909 0.219220 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C C C C C C C C C C C C C C C C -0.148482 0.094777 0.324663 0.330831 -0.206991 0.502917 -0.154275 -0.215076 0.400373 -0.159886 -0.190831 -0.214264 -0.135054 -0.133669 -0.136764 -0.034532 -0.022358 0.049365 0.049258 0.00000 2.60223371e+00 -2.92560265e-02 1.00291053e-02 5.33750281e+02 -6.43972604e+00 1.99487453e+02 -6.15488266e-01 -1.23618292e+00 8.98225829e+01 -3.8939 -0.0004 0.0002 0.0004 5.4612 9.1112 20.5573 33.4628 64.2007 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 20.5497 33.4428 64.1848 80.3124 95.0760 118.4122 151.6545 165.5090 198.8333 207.7878 213.4454 256.0711 297.3023 324.3471 386.2612 389.2523 418.5647 436.3979 440.3823 471.8195 523.2932 526.6141 554.1245 568.1540 611.1024 631.7594 654.6676 712.2895 724.2877 731.4482 750.2892 759.6793 792.0354 797.0095 804.0382 820.6256 834.4705 853.7874 874.9942 914.0630 919.9636 940.5115 941.9441 952.4721 958.3247 975.5401 993.6617 1016.9220 1030.7689 1056.2996 1075.1852 1107.0063 1111.1206 1114.4051 1138.6060 1165.9848 1167.4296 1195.5118 1204.6811 1211.1961 1258.4277 1263.7810 1284.0317 1322.0224 1327.9995 1363.2163 1371.0711 1393.5002 1416.2791 1430.6320 1444.4736 1451.0068 1458.0612 1459.7858 1464.6825 1476.6049 1493.2440 1503.7012 1508.5921 1530.9216 1545.6584 1589.6747 1611.2712 1613.0069 1639.2232 2944.9105 2952.0060 3012.5195 3015.0988 3072.5683 3099.8153 3109.5282 3113.9930 3118.9549 3123.1083 3137.5054 3154.4587 3157.4335 3163.0319 3171.8903 3181.7859 3214.5374 3.6720 4.6712 3.0794 2.8924 4.0681 1.6308 4.1723 2.7471 1.2226 2.9646 3.8466 2.8992 3.8870 3.8087 3.7010 3.2544 2.9227 3.2522 3.4508 3.6101 2.5988 3.3116 5.5297 3.1905 6.2630 6.9588 2.5230 4.9185 5.3090 2.7553 2.6389 1.3278 4.5897 1.7088 1.3857 1.8391 5.0389 4.7125 1.4829 1.4520 1.3661 1.4513 2.9951 1.4305 1.4078 1.3245 2.9738 2.4900 2.4095 1.5041 1.7101 1.2373 1.3243 1.3257 1.5356 1.3068 1.3591 2.0689 1.4631 1.4129 2.8582 1.6242 2.2912 1.6376 1.6392 2.9797 3.8159 2.9922 2.2741 1.2457 2.7560 2.7528 3.4039 1.2920 1.0418 1.0459 1.1120 1.9182 1.7144 2.7391 5.8544 6.5929 6.5131 7.3816 6.6499 1.0368 1.0393 1.0993 1.1030 1.0866 1.0963 1.0944 1.0859 1.0889 1.0883 1.0941 1.0870 1.1001 1.0934 1.0911 1.0951 1.1000 0.0009 0.0031 0.0075 0.0110 0.0217 0.0135 0.0565 0.0443 0.0285 0.0754 0.1033 0.1120 0.2024 0.2361 0.3253 0.2905 0.3017 0.3649 0.3943 0.4735 0.4193 0.5411 1.0004 0.6068 1.3780 1.6364 0.6371 1.4703 1.6409 0.8685 0.8752 0.4515 1.6964 0.6396 0.5278 0.7297 2.0673 2.0239 0.6689 0.7148 0.6812 0.7564 1.5657 0.7646 0.7618 0.7427 1.7300 1.5171 1.5083 0.9888 1.1648 0.8934 0.9633 0.9700 1.1729 1.0467 1.0914 1.7422 1.2510 1.2212 2.6668 1.5284 2.2257 1.6863 1.7032 3.2625 4.2264 3.4233 2.6875 1.5022 3.3881 3.4148 4.2637 1.6221 1.3168 1.3435 1.4609 2.5554 2.2988 3.7824 8.2406 9.8163 9.9627 11.3155 10.5279 5.2977 5.3360 5.8777 5.9078 6.0442 6.2067 6.2345 6.2041 6.2409 6.2542 6.3457 6.3728 6.4615 6.4450 6.4678 6.5322 6.6972 0.1565 1.2577 0.1727 0.3155 0.8645 3.7713 0.3112 0.2725 0.6562 3.4354 1.3833 1.4194 0.4142 0.4075 0.4265 2.6500 2.1009 8.5496 5.8813 2.6510 24.6880 18.2565 11.1611 0.3506 2.1670 0.4419 2.4671 1.0350 25.9970 11.4827 5.0756 88.7651 4.5088 20.0947 4.5460 84.0501 8.6404 15.5335 1.5184 17.4413 3.1269 5.6820 30.2815 2.5920 5.0608 0.0435 1.6276 24.8055 31.0649 24.8213 17.3740 0.0051 1.2695 13.6987 4.5877 25.0715 0.7052 2.1287 158.7864 17.0941 24.8980 20.5479 1.8944 7.8232 7.8490 74.8369 277.6621 26.6589 11.6198 4.4925 31.7951 6.0298 127.7194 79.8417 0.8844 23.1263 4.2304 31.3476 16.4152 385.4814 2.4394 7.4159 496.0187 261.4227 101.9268 95.8511 198.7555 0.5151 82.1162 14.9970 4.0172 51.3052 4.6537 10.2848 1.3155 36.5076 12.5218 64.4044 29.1596 8.9818 6.6089 13.4685 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.04 0.00 0.00 0.01 -0.01 -0.01 0.06 0.02 -0.03 0.00 0.07 0.00 0.07 -0.02 0.00 0.06 -0.02 -0.05 0.07 0.12 -0.07 0.03 0.15 0.01 -0.01 -0.01 0.03 -0.02 -0.11 -0.03 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