Gaussian 09 GINC-KIMIK2123 CBGUSER 000094692 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:11,12,15,16,7,8,14,9,10,13,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:8.3,9.3,10.3,13.2,14.1,15.1/rA:34OO1O1NN2CCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s4s6;s3s5s6;s7;s8;s1s4s5;s1;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s4;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25556.inp" -scrdir="/scratch/" chk=000094692.chk nprocshared=8 mem=31GB #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 000094692 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 13 14 9 10 9 13 27 10 13 7 8 9 10 11 17 18 12 19 20 21 22 23 24 25 26 15 16 28 29 30 31 32 33 34 1.3531 1.4239 1.2296 1.2303 1.3797 1.3718 1.0154 1.3781 1.2897 1.5364 1.5364 1.5267 1.5359 1.513 1.0971 1.0972 1.5131 1.0976 1.0977 1.0925 1.0927 1.097 1.0932 1.0939 1.0961 1.5211 1.5212 1.0982 1.0942 1.0954 1.0956 1.0957 1.0927 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 13 10 7 7 7 8 8 9 6 6 6 11 11 17 6 6 6 12 12 19 2 2 4 3 3 5 7 7 7 21 21 22 8 8 8 24 24 25 1 1 4 1 1 1 15 15 16 14 14 14 29 29 30 14 14 14 32 32 33 1 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 13 27 27 13 8 9 10 9 10 10 11 17 18 17 18 18 12 19 20 19 20 20 4 6 6 5 6 6 21 22 23 22 23 23 24 25 26 25 26 26 4 5 5 15 16 28 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 111.7931 122.809 118.5693 118.5889 119.0151 109.5128 108.7816 109.706 107.8113 107.3724 113.5806 111.0571 110.5512 110.3635 109.0511 108.649 107.0605 111.0681 111.0335 110.6728 109.049 108.8089 106.0547 122.937 123.2598 113.7091 121.7061 120.8643 117.318 113.2966 113.2055 108.4637 109.9527 105.7421 105.6004 113.3305 112.7515 109.1651 108.0613 106.5736 106.5654 113.3122 120.7475 125.937 109.2182 109.2281 110.0495 111.8751 106.2677 110.1619 111.4851 110.3829 110.8575 108.6228 108.6946 106.6451 110.4487 114.2788 110.7661 106.3307 107.9543 106.7581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 13 13 27 27 9 9 27 27 13 13 10 10 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 16 16 16 28 28 28 1 1 1 15 15 15 28 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 13 13 14 14 14 9 9 9 9 13 13 13 13 10 10 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 5 15 16 28 2 6 2 6 1 5 1 5 3 6 1 4 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 2 4 2 4 2 4 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 149.3672 -30.0021 178.6752 -58.6773 62.3788 174.2568 -9.1684 -3.6309 172.9439 176.2499 -4.4195 -5.8627 173.4678 -163.0727 20.7378 177.5432 -1.7415 -176.2679 62.5419 -55.7108 66.133 -55.0572 -173.31 -58.6608 -179.851 61.8962 -179.6002 58.8756 -58.6265 -61.3952 177.0807 59.5785 61.3412 -60.1829 -177.6851 79.9641 -96.5981 -38.7097 144.7281 -157.5534 25.8844 -86.8427 89.3807 32.0917 -151.6849 151.1867 -32.5899 -61.5821 64.4928 -178.6595 60.4851 -173.44 -56.5923 176.8524 -57.0727 59.775 -61.5939 61.5677 179.8007 61.0843 -175.7541 -57.5211 176.3417 -60.4967 57.7363 -178.7785 -57.9577 59.9841 60.1716 -179.0075 -61.0658 -60.0978 60.7231 178.6648 -170.061 70.1111 -50.5077 -49.0169 -168.8448 70.5364 68.9513 -50.8765 -171.4954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8182 LenP2D= 27258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.09D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00285 0.00288 0.00383 0.00481 0.00551 0.00593 0.01007 0.01359 0.01995 0.02134 0.02306 0.03305 0.03486 0.03657 0.03827 0.04011 0.04128 0.04877 0.04918 0.04974 0.05226 0.05519 0.05549 0.05600 0.05626 0.05707 0.05753 0.05764 0.05786 0.05813 0.07621 0.08152 0.08545 0.08639 0.12353 0.12457 0.14062 0.15521 0.15904 0.15939 0.15976 0.16000 0.16000 0.16001 0.16003 0.16006 0.16019 0.16053 0.16221 0.16443 0.17003 0.17624 0.19186 0.22054 0.22368 0.23409 0.24748 0.24839 0.24998 0.25283 0.26472 0.28232 0.28743 0.29488 0.30109 0.30391 0.30937 0.31377 0.33304 0.33887 0.33932 0.33956 0.33983 0.34013 0.34059 0.34100 0.34143 0.34178 0.34198 0.34278 0.34350 0.34432 0.34492 0.34526 0.34528 0.35537 0.42816 0.45081 0.45724 0.47690 0.49237 0.56959 0.67528 0.89021 0.91043 RFO step: Lambda=-4.70620493D-08. 1 2 3 0.00176996 0.00000121 0.00000000 0.00000091 0.00000035 0.00000035 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 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 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 2.58474 2.87908 2.37765 2.37895 2.66379 2.63903 1.93721 2.67559 2.48580 2.97170 2.96064 2.90263 2.94615 2.91467 2.08990 2.08904 2.91477 2.08799 2.08937 2.09000 2.08895 2.08724 2.08937 2.09006 2.08744 2.88783 2.89537 2.08691 2.08775 2.08474 2.08639 2.08869 2.08302 2.08677 2.05254 2.14004 2.06608 2.07706 2.07883 1.89808 1.87921 1.88362 1.89114 1.89814 2.01116 2.00096 1.87135 1.85848 1.92124 1.91890 1.88878 1.99661 1.86044 1.87548 1.91785 1.91923 1.89063 2.09404 2.15832 2.03077 2.10225 2.07973 2.10114 1.95084 1.94741 1.92152 1.89245 1.87299 1.87552 1.94706 1.94985 1.92243 1.89410 1.87464 1.87265 1.93337 2.14715 2.20265 1.82594 1.89363 1.85140 2.00050 1.95849 1.92407 1.90960 1.93914 1.93671 1.89079 1.89041 1.89597 1.90933 1.93192 1.93492 1.88494 1.88952 1.91203 3.13083 -0.01529 2.69361 -1.44685 0.62013 3.12947 -0.02312 -0.00875 3.12184 3.12462 -0.01227 -0.02036 3.12593 -3.12076 0.03315 -3.12939 0.00696 -3.13991 1.00482 -1.01387 1.09767 -1.04079 -3.05948 -1.08358 3.06115 1.04246 -3.12829 1.03153 -0.99224 -1.09030 3.06952 1.04575 1.10780 -1.01557 -3.03933 1.08439 -2.04575 -0.96572 2.18733 -3.09610 0.05695 -1.09326 2.03617 0.96302 -2.19073 3.08964 -0.06412 -1.07610 1.04632 3.12718 1.03514 -3.12563 -1.04476 3.11433 -1.04644 1.03442 -1.05192 1.07167 -3.13206 1.03964 -3.11995 -1.04050 3.11921 -1.04038 1.03907 -3.11560 -1.02868 1.08265 1.09592 -3.10035 -0.98901 -1.11614 0.97078 3.08211 -3.10150 1.10663 -1.01895 -1.06835 3.13978 1.01420 1.16129 -0.91376 -3.03934 0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00006 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00002 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00010 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00014 0.00001 -0.00011 0.00014 -0.00008 -0.00013 -0.00006 0.00001 0.00000 0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00004 0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00006 0.00006 -0.00004 -0.00002 0.00010 0.00010 -0.00010 -0.00011 0.00003 -0.00002 -0.00001 0.00001 0.00006 -0.00001 -0.00003 -0.00005 0.00007 -0.00008 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00003 -0.00004 0.00003 0.00002 0.00002 0.00002 -0.00005 -0.00002 0.00000 0.00002 -0.00011 0.00001 0.00001 0.00003 0.00005 0.00002 -0.00001 0.00001 -0.00001 -0.00006 0.00013 0.00002 -0.00010 0.00001 0.00002 0.00003 -0.00001 -0.00007 0.00000 0.00000 0.00005 -0.00006 0.00002 -0.00009 0.00016 -0.00005 0.00003 0.00004 0.00023 0.00033 0.00025 0.00034 0.00071 0.00050 0.00054 0.00033 -0.00014 -0.00033 0.00004 -0.00016 -0.00043 -0.00061 0.00015 0.00037 -0.00007 -0.00012 -0.00009 0.00000 -0.00005 -0.00002 -0.00016 -0.00021 -0.00018 -0.00004 -0.00007 -0.00007 0.00002 -0.00001 -0.00001 -0.00009 -0.00012 -0.00012 -0.00114 -0.00092 -0.00112 -0.00090 -0.00091 -0.00069 0.00083 0.00100 0.00080 0.00097 0.00060 0.00077 0.00061 0.00061 0.00062 0.00062 0.00062 0.00063 0.00061 0.00062 0.00063 0.00011 0.00007 0.00011 0.00017 0.00013 0.00017 0.00021 0.00017 0.00021 0.00039 0.00041 0.00042 0.00033 0.00035 0.00036 0.00038 0.00040 0.00041 0.00059 0.00042 0.00044 0.00054 0.00037 0.00038 0.00049 0.00032 0.00033 0.00005 -0.00006 0.00001 -0.00004 -0.00005 0.00002 0.00002 0.00010 0.00000 0.00007 0.00012 0.00000 -0.00010 0.00000 -0.00004 0.00000 0.00005 -0.00002 0.00004 0.00002 0.00000 0.00004 0.00006 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00002 0.00006 0.00001 -0.00006 0.00006 -0.00008 -0.00002 0.00016 0.00001 -0.00020 -0.00002 0.00007 -0.00006 0.00013 -0.00003 -0.00005 -0.00004 0.00005 0.00006 -0.00016 0.00003 -0.00007 0.00009 0.00005 0.00005 -0.00002 -0.00003 -0.00007 0.00006 0.00000 0.00003 -0.00006 0.00013 0.00002 -0.00011 -0.00002 0.00010 -0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00005 0.00005 0.00013 -0.00005 0.00002 -0.00002 -0.00002 -0.00005 0.00001 -0.00004 0.00008 -0.00001 0.00002 -0.00006 0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00028 0.00075 0.00077 0.00070 0.00040 0.00087 -0.00028 0.00019 -0.00064 -0.00038 0.00005 0.00030 0.00003 0.00031 0.00003 -0.00026 0.00065 0.00065 0.00054 0.00080 0.00081 0.00070 0.00061 0.00062 0.00051 -0.00071 -0.00055 -0.00054 -0.00064 -0.00048 -0.00047 -0.00070 -0.00054 -0.00053 -0.00043 -0.00092 -0.00039 -0.00088 -0.00026 -0.00075 0.00072 0.00045 0.00069 0.00042 0.00047 0.00019 0.00066 0.00067 0.00069 0.00076 0.00077 0.00079 0.00077 0.00078 0.00080 0.00034 0.00035 0.00031 0.00013 0.00014 0.00010 0.00019 0.00021 0.00017 0.00094 0.00091 0.00086 0.00093 0.00090 0.00085 0.00103 0.00100 0.00095 0.00034 0.00032 0.00033 0.00046 0.00044 0.00044 0.00037 0.00035 0.00036 0.00007 -0.00016 0.00001 -0.00006 -0.00004 -0.00002 0.00001 0.00024 0.00000 -0.00005 0.00026 -0.00008 -0.00022 -0.00006 -0.00003 0.00000 0.00010 -0.00003 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00001 0.00008 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00005 0.00001 -0.00012 0.00011 -0.00011 -0.00004 0.00026 0.00011 -0.00030 -0.00014 0.00010 -0.00008 0.00012 -0.00001 0.00001 -0.00005 0.00003 0.00000 -0.00009 -0.00005 -0.00005 0.00013 0.00005 0.00002 -0.00002 0.00000 -0.00011 0.00009 0.00002 0.00006 -0.00004 0.00008 0.00000 -0.00011 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00007 0.00007 0.00004 -0.00012 -0.00001 -0.00003 0.00004 -0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00005 -0.00012 0.00014 -0.00006 0.00003 0.00001 -0.00005 0.00108 0.00102 0.00104 0.00112 0.00137 0.00026 0.00052 -0.00077 -0.00071 0.00008 0.00014 -0.00040 -0.00029 0.00018 0.00011 0.00058 0.00053 0.00045 0.00081 0.00076 0.00068 0.00046 0.00041 0.00033 -0.00075 -0.00062 -0.00061 -0.00062 -0.00049 -0.00048 -0.00078 -0.00066 -0.00065 -0.00157 -0.00184 -0.00151 -0.00178 -0.00117 -0.00144 0.00155 0.00144 0.00149 0.00138 0.00107 0.00096 0.00127 0.00128 0.00131 0.00137 0.00139 0.00142 0.00139 0.00140 0.00143 0.00045 0.00042 0.00042 0.00030 0.00027 0.00027 0.00041 0.00038 0.00038 0.00133 0.00132 0.00128 0.00126 0.00125 0.00121 0.00141 0.00140 0.00136 0.00093 0.00075 0.00076 0.00100 0.00081 0.00083 0.00086 0.00067 0.00069 2.58481 2.87891 2.37766 2.37889 2.66375 2.63901 1.93722 2.67583 2.48580 2.97165 2.96089 2.90255 2.94593 2.91462 2.08988 2.08903 2.91487 2.08796 2.08938 2.09001 2.08896 2.08727 2.08938 2.09005 2.08743 2.88791 2.89542 2.08690 2.08775 2.08474 2.08640 2.08867 2.08301 2.08680 2.05259 2.14005 2.06596 2.07717 2.07872 1.89804 1.87947 1.88373 1.89085 1.89801 2.01126 2.00087 1.87147 1.85846 1.92125 1.91885 1.88881 1.99661 1.86035 1.87543 1.91780 1.91936 1.89068 2.09406 2.15830 2.03077 2.10214 2.07982 2.10116 1.95090 1.94737 1.92160 1.89245 1.87288 1.87552 1.94705 1.94983 1.92244 1.89410 1.87466 1.87266 1.93336 2.14712 2.20270 1.82601 1.89371 1.85144 2.00038 1.95848 1.92404 1.90964 1.93909 1.93671 1.89079 1.89043 1.89595 1.90930 1.93197 1.93480 1.88508 1.88946 1.91205 3.13083 -0.01534 2.69469 -1.44584 0.62117 3.13059 -0.02175 -0.00848 3.12236 3.12385 -0.01299 -0.02028 3.12607 -3.12116 0.03286 -3.12921 0.00708 -3.13933 1.00535 -1.01342 1.09847 -1.04003 -3.05880 -1.08313 3.06156 1.04279 -3.12903 1.03091 -0.99285 -1.09092 3.06903 1.04527 1.10702 -1.01623 -3.03998 1.08282 -2.04759 -0.96723 2.18555 -3.09727 0.05551 -1.09171 2.03761 0.96451 -2.18935 3.09071 -0.06315 -1.07483 1.04760 3.12850 1.03652 -3.12424 -1.04334 3.11571 -1.04505 1.03585 -1.05147 1.07210 -3.13164 1.03994 -3.11968 -1.04023 3.11962 -1.04000 1.03944 -3.11427 -1.02736 1.08393 1.09718 -3.09910 -0.98780 -1.11473 0.97218 3.08347 -3.10057 1.10738 -1.01819 -1.06735 3.14059 1.01503 1.16215 -0.91309 -3.03865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.007903 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.597069e-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 1 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 13 14 9 10 9 13 27 10 13 7 8 9 10 11 17 18 12 19 20 21 22 23 24 25 26 15 16 28 29 30 31 32 33 34 1.3678 1.5235 1.2582 1.2589 1.4096 1.3965 1.0251 1.4159 1.3154 1.5726 1.5667 1.536 1.559 1.5424 1.1059 1.1055 1.5424 1.1049 1.1056 1.106 1.1054 1.1045 1.1056 1.106 1.1046 1.5282 1.5322 1.1043 1.1048 1.1032 1.1041 1.1053 1.1023 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 13 10 7 7 7 8 8 9 6 6 6 11 11 17 6 6 6 12 12 19 2 2 4 3 3 5 7 7 7 21 21 22 8 8 8 24 24 25 1 1 4 1 1 1 15 15 16 14 14 14 29 29 30 14 14 14 32 32 33 1 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 13 27 27 13 8 9 10 9 10 10 11 17 18 17 18 18 12 19 20 19 20 20 4 6 6 5 6 6 21 22 23 22 23 23 24 25 26 25 26 26 4 5 5 15 16 28 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.6021 122.6152 118.3778 119.0067 119.1083 108.7518 107.6709 107.9232 108.3545 108.7557 115.231 114.6464 107.2207 106.483 110.0789 109.9449 108.2192 114.3971 106.5952 107.4568 109.8846 109.9636 108.3253 119.9795 123.6625 116.3548 120.4502 119.16 120.3862 111.7747 111.5783 110.0949 108.4295 107.3144 107.4591 111.5584 111.7183 110.147 108.5237 107.4089 107.2951 110.7739 123.0228 126.2027 104.6187 108.4972 106.0774 114.6203 112.213 110.2408 109.4121 111.1043 110.965 108.3345 108.3126 108.6309 109.3968 110.6907 110.8629 107.9989 108.2614 109.5511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 13 13 27 27 9 9 27 27 13 13 10 10 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 16 16 16 28 28 28 1 1 1 15 15 15 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 13 13 14 14 14 9 9 9 9 13 13 13 13 10 10 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 5 15 16 28 2 6 2 6 1 5 1 5 3 6 1 4 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 2 4 2 4 2 4 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 179.3831 -0.8759 154.3325 -82.8986 35.531 179.3056 -1.3249 -0.5011 178.8684 179.0277 -0.7031 -1.1668 179.1024 -178.8064 1.8995 -179.3008 0.399 -179.9036 57.5718 -58.0905 62.8917 -59.6329 -175.2951 -62.0847 175.3908 59.7285 -179.2376 59.1023 -56.8509 -62.4695 175.8704 59.9172 63.4723 -58.1878 -174.141 62.1311 -117.2127 -55.3315 125.3247 -177.3935 3.2627 -62.6394 116.6639 55.1771 -125.5197 177.0232 -3.6736 -61.656 59.9495 179.1744 59.3092 -179.0853 -59.8604 178.4377 -59.9568 59.2681 -60.2704 61.4023 -179.454 59.5672 -178.7601 -59.6164 178.7177 -59.6095 59.5341 -178.5108 -58.9392 62.0315 62.7914 -177.637 -56.6662 -63.9502 55.6214 176.5921 -177.7029 63.4053 -58.3816 -61.2121 179.8961 58.1093 66.5372 -52.3546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:11,12,15,16,7,8,14,9,10,13,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:8.3,9.3,10.3,13.2,14.1,15.1/rA:34OO1O1NN2CCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s4s6;s3s5s6;s7;s8;s1s4s5;s1;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s4;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.568743 0.000000 4.559678 4.683399 0.000000 2.276347 2.293499 3.970792 0.000000 2.297504 4.103409 2.279233 2.370985 0.000000 4.096262 2.429377 2.410670 2.434776 2.490108 0.000000 4.749767 3.149420 3.201416 3.281815 3.281718 1.536435 0.000000 5.423568 2.825611 2.745225 3.641747 3.702936 1.536425 2.509623 0.000000 3.579446 1.229611 3.657682 1.379652 2.879780 1.526703 2.490360 2.475161 0.000000 3.553416 3.693339 1.230319 2.765009 1.378069 1.535867 2.512153 2.475609 2.562370 0.000000 4.076293 3.825225 3.802880 3.188917 3.090803 2.514041 1.513032 3.859655 3.007411 2.951277 0.000000 5.507570 3.205539 3.082132 3.862988 3.961071 2.514231 3.860911 1.513072 2.937698 2.933107 5.026668 0.000000 1.353113 3.543207 3.413191 1.371763 1.289673 2.755224 3.550982 4.078612 2.415802 2.299220 3.181903 4.265733 0.000000 1.423917 5.724149 4.682150 3.475661 2.625950 4.915335 5.670615 6.116312 4.665781 3.965474 5.046820 6.017338 2.299797 0.000000 2.401481 6.905561 6.180626 4.634143 4.104134 6.340636 6.990601 7.587712 5.938300 5.464301 6.181932 7.472225 3.624901 1.521082 0.000000 2.401706 5.717942 4.516384 3.732473 2.920478 4.986797 6.074981 5.880020 4.739831 3.976956 5.810654 5.416154 2.767088 1.521176 2.520291 0.000000 5.439995 2.914764 4.170679 3.691745 4.231696 2.178956 1.097140 2.776461 2.695694 3.473884 2.139315 4.174366 4.281104 6.500577 7.767040 6.891593 0.000000 5.505032 4.103690 3.038518 4.242102 3.732895 2.176593 1.097158 2.718200 3.450704 2.771655 2.134168 4.137759 4.301207 6.249958 7.608928 6.615184 1.764590 0.000000 6.076045 3.879550 2.532170 4.520867 4.086496 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AuxInfo=1/0/N:11,12,15,16,7,8,14,9,10,13,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:8.3,9.3,10.3,13.2,14.1,15.1/rA:34OO1O1NN2CCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s4s6;s3s5s6;s7;s8;s1s4s5;s1;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s4;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.582218 0.000000 4.678597 4.869549 0.000000 2.275098 2.311397 4.089787 0.000000 2.358444 4.190592 2.322944 2.418812 0.000000 4.210221 2.466751 2.434745 2.503735 2.582313 0.000000 5.217648 3.036951 2.998605 3.540676 3.603273 1.572555 0.000000 5.340229 2.995255 2.951041 3.609470 3.677028 1.566702 2.551765 0.000000 3.613690 1.258199 3.766027 1.409614 2.935969 1.536006 2.509713 2.515837 0.000000 3.639080 3.799302 1.258888 2.831190 1.415860 1.559034 2.532287 2.540837 2.613706 0.000000 4.949221 3.646765 3.624468 3.644088 3.692251 2.621983 1.542379 3.964934 3.070915 3.079681 0.000000 5.207467 3.559795 3.556787 3.771107 3.842986 2.613421 3.964105 1.542429 3.070513 3.101238 5.227173 0.000000 1.367786 3.595157 3.499854 1.396514 1.315431 2.851381 3.927245 4.021377 2.461571 2.355219 3.880525 4.071251 0.000000 1.523542 5.998675 4.962785 3.695024 2.801553 5.197695 6.158364 6.283954 4.925970 4.217219 5.809742 6.080750 2.474482 0.000000 2.414893 6.918887 6.378125 4.639894 4.197047 6.451474 7.276152 7.636053 5.975842 5.596604 6.695679 7.471576 3.654232 1.528172 0.000000 2.479894 6.564444 5.194324 4.362295 3.296615 5.656915 6.855912 6.422724 5.492770 4.596658 6.805021 5.879323 3.183144 1.532165 2.575600 0.000000 5.904774 2.737758 3.985218 3.951484 4.519434 2.173882 1.105929 2.722756 2.700681 3.478977 2.184774 4.173225 4.642101 6.995284 8.059697 7.681588 0.000000 5.911762 4.026625 2.674895 4.436085 3.977900 2.163672 1.105470 2.715417 3.448483 2.708630 2.182714 4.171630 4.597596 6.667714 7.870460 7.263025 1.791543 0.000000 6.006031 4.001343 2.614973 4.484465 4.031703 2.159677 2.724123 1.104915 3.453083 2.708111 4.173945 2.181570 4.666362 6.767059 8.176944 6.865438 3.022538 2.420224 0.000000 6.016085 2.704240 3.947815 4.019473 4.579235 2.171701 2.718629 1.105644 2.714874 3.485385 4.176043 2.183128 4.725086 7.107180 8.377418 7.323912 2.421660 3.001125 1.792062 0.000000 4.546646 3.185049 4.340449 3.163317 3.831098 2.916809 2.206289 4.335188 2.772359 3.525005 1.105978 5.450032 3.637226 5.580549 6.301582 6.679549 2.546474 3.113876 4.786245 4.442304 0.000000 4.544997 4.338003 3.169630 3.741656 3.161228 2.900445 2.203406 4.322827 3.497040 2.755356 1.105426 5.439105 3.568558 5.153084 6.048545 6.181602 3.113396 2.545056 4.423555 4.777339 1.793923 0.000000 5.991110 4.441665 4.400258 4.706350 4.740374 3.567626 2.183924 4.735275 4.057845 4.059127 1.104520 6.113831 4.970392 6.799145 7.606872 7.843600 2.523888 2.517809 4.806631 4.807527 1.780526 1.781733 0.000000 4.830639 4.260312 3.093890 3.866267 3.341490 2.894194 4.327249 2.203366 3.494822 2.782481 5.441299 1.105644 3.779303 5.464057 6.923467 5.096673 4.779548 4.431787 2.541250 3.112105 5.726057 5.428100 6.383186 0.000000 4.842456 3.073842 4.283301 3.315005 3.986366 2.905519 4.327058 2.205653 2.767975 3.545977 5.446091 1.106013 3.851649 5.879829 7.158718 5.698236 4.426987 4.777734 3.112461 2.545682 5.444281 5.723386 6.387383 1.795191 0.000000 6.273735 4.349633 4.325568 4.837717 4.895620 3.560257 4.736030 2.184712 4.058935 4.080358 6.115004 1.104624 5.168172 7.104797 8.508669 6.779454 4.808426 4.803528 2.519743 2.520782 6.393562 6.380854 6.918850 1.781420 1.780417 0.000000 2.409367 2.532548 5.111379 1.025129 3.311411 3.440922 4.368958 4.440250 2.100359 3.853452 4.345598 4.479588 2.095124 3.932017 4.597730 4.634348 4.626140 5.338027 5.390338 4.700966 3.653894 4.513349 5.343257 4.642466 3.818788 5.488716 0.000000 2.114864 6.113760 4.331059 3.905248 2.428829 4.937202 5.723235 6.099189 4.950772 3.766568 5.289400 6.094066 2.562945 1.104344 2.197932 2.176668 6.662068 6.105544 6.430214 6.976452 5.226953 4.485448 6.215530 5.440727 6.077373 7.123131 4.355116 0.000000 3.395305 7.937021 6.880813 5.641234 4.860232 7.269726 8.069168 8.427678 6.937633 6.255319 7.462584 8.236367 4.540732 2.162897 1.104791 2.849224 8.920147 8.567468 8.877325 9.236346 7.161632 6.708284 8.334366 7.586164 8.003135 9.247514 5.670364 2.558252 0.000000 2.646247 6.780991 6.518195 4.608223 4.377644 6.431260 7.047566 7.757465 5.901524 5.695306 6.263145 7.793571 3.769225 2.183209 1.103194 3.526551 7.798898 7.693731 8.306764 8.421847 5.786671 5.636696 7.087274 7.351605 7.481445 8.870772 4.518704 2.530883 1.790078 0.000000 2.671371 7.025602 7.060658 4.806743 4.790884 6.879461 7.814204 7.975189 6.204486 6.178977 7.321235 7.666191 4.031041 2.182119 1.104071 2.825972 8.504142 8.490765 8.621605 8.653724 6.819339 6.793398 8.268460 7.172093 7.209425 8.671608 4.559287 3.113114 1.790541 1.792831 0.000000 3.444045 7.624640 5.776217 5.411559 4.091471 6.560840 7.693117 7.316100 6.518475 5.360240 7.579131 6.776991 4.164008 2.166572 2.837717 1.105288 8.580795 8.009286 7.654282 8.267409 7.520077 6.849056 8.574401 5.908339 6.682915 7.632265 5.701847 2.550427 2.665223 3.848168 3.181857 0.000000 2.756967 6.175539 4.382949 4.141488 2.778960 5.015154 6.295112 5.607672 5.060930 3.894525 6.455203 4.996532 2.968557 2.180829 3.521825 1.102289 7.129254 6.602220 5.973780 6.567166 6.464473 5.865483 7.504811 4.126724 4.945993 5.847552 4.603572 2.477657 3.843259 4.350198 3.834952 1.785956 0.000000 2.718703 6.646570 5.972673 4.513043 3.991880 6.102841 7.396591 6.773119 5.708453 5.251831 7.407158 6.064272 3.582233 2.184501 2.836250 1.104271 8.118159 7.900011 7.339661 7.591859 7.160983 6.900765 8.475633 5.364478 5.702583 6.919177 4.577443 3.096785 3.217416 3.835571 2.638727 1.790529 1.802536 0.000000 0.8254791 0.3274644 0.3184915 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8092 LenP2D= 26672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.57D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -763.667318234200 -763.727320173861 -0.060001939661 -763.650999702507 0.076320471354 -763.104354110552 0.546645591955 -763.104424598848 -0.000070488295 -763.345211835801 -0.240787236953 -763.544033315593 -0.198821479792 -761.410422723656 2.133610591937 -764.046605633168 -2.636182909513 -764.040476427453 0.006129205716 -764.130367389388 -0.089890961935 -764.165023822088 -0.034656432700 -764.166715075004 -0.001691252916 -764.167010845332 -0.000295770328 -764.167078477113 -0.000067631781 -764.167080489616 -0.000002012503 -764.167080840671 -0.000000351055 -764.167081021199 -0.000000180527 -764.167081025177 -0.000000003978 -764.167081025938 -0.000000000761 -764.167081025973 -0.000000000035 -764.167081025987 -0.000000000014 -764.167081026 22 7.618300421043e+02 -4.237005813527e+03 1.484319277938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14899397e+00 -7.36808490e-01 -3.41018198e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010839768 -0.029438372 -0.018488908 -0.017714681 -0.017289704 -0.030554953 -0.008556905 0.033836749 0.022782634 0.013127755 -0.012736436 -0.014727822 0.013184437 0.010836941 0.012476611 -0.019551811 0.017036596 -0.008525035 0.005256211 -0.006337009 0.004750880 -0.007368806 0.000975348 -0.002137709 -0.002361100 0.010579525 0.032242137 -0.007994666 -0.023910962 -0.006282078 -0.002135737 -0.018342927 0.018376253 -0.005895155 0.013478995 -0.010798166 -0.004240445 -0.009012177 0.003964577 0.041823230 0.032701561 0.019499044 -0.001481285 -0.012415836 -0.006439023 0.002909926 0.011848695 -0.006485727 -0.004573289 -0.000087499 -0.006141483 -0.002610784 0.007131925 0.001312160 0.002868415 0.000017893 0.006471969 -0.001061073 -0.006705327 -0.001863283 0.004627534 -0.002399771 -0.005179873 0.005185831 0.003788561 0.000906879 -0.000982409 -0.005902833 0.004385519 0.004077765 0.003619992 0.004491376 0.001711257 -0.004412682 -0.005950061 -0.003865302 0.004921946 -0.003431449 0.003885348 -0.004244193 -0.007082329 -0.007174969 0.001896197 0.003394490 0.001280565 0.004736774 0.002227029 0.001492721 -0.004395595 0.004921464 0.002588490 0.000048400 -0.006933573 0.005024939 0.002300060 0.000601655 -0.004354691 0.000754280 0.005125236 0.003718452 -0.002879118 -0.006908442 0.041823230 0.011716882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.200172346004 -764.200206069664 -0.000033723660 -764.200205512875 0.000000556789 -764.200206331847 -0.000000818972 -764.200206380073 -0.000000048227 -764.200206387684 -0.000000007611 -764.200206389519 -0.000000001835 -764.200206389605 -0.000000000086 -764.200206389577 0.000000000028 -764.200206389598 -0.000000000022 -764.200206390 10 7.605692098460e+02 -4.153721577114e+03 1.443643124764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329669. IVT= 136610 IEndB= 136610 NGot= 4160749568 MDV= 3974242488 LenX= 3974242488 LenY= 3974203631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.51109 0.25988 0.51012 0.25286 0.51000 0.25444 0.51105 0.26315 0.51181 0.26481 0.51076 0.25204 0.50990 0.26447 0.51068 0.25567 0.51159 0.26431 0.51004 0.26564 0.48003 0.16958 0.51125 0.23558 0.50691 0.27706 0.50890 0.25723 0.50826 0.26738 0.50704 0.27349 0.50743 0.23106 0.50793 0.27356 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.267500 -0.212045 -0.198156 -0.376408 -0.022867 0.053213 -0.392186 -0.388468 0.120075 -0.018777 -0.717778 -0.717074 0.186655 0.046103 -0.684649 -0.683124 0.229031 0.237017 0.235556 0.225795 0.223380 0.237207 0.225627 0.233646 0.224104 0.224324 0.350391 0.253161 0.216034 0.233873 0.224356 0.219467 0.261513 0.218502 0.00000 1.37836465e+00 -3.74924718e-01 -5.97499856e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5035 -0.9530 -1.5187 3.9356 -84.1535 -101.0182 -102.8554 -1.1258 -3.3668 -9.9751 11.8556 -5.0092 -6.8464 -1.1258 -3.3668 -9.9751 44.9246 -2.7759 -12.2448 12.0381 21.8053 13.9405 10.4728 -12.1224 -4.7019 18.7796 -3180.9535 -1026.0441 -868.9559 -114.9665 113.9987 -148.5436 29.0222 95.3382 24.6637 -740.7254 -727.6306 -334.5705 -19.0099 23.5713 -51.2014 0 -764.2002064 4.384E-9 2.173E-5 8.814331,-3.724198,-5.090133,-0.8369989,-2.5031602,-7.4162429 C01 [X(C11H18N2O3)] 1.3783646 -0.3749247 -0.5974999 @ 0.000022371 0.000003657 0.000008646 -0.000012976 -0.000003181 0.000000742 0.000023751 -0.000031644 -0.000009433 -0.000022897 0.000049273 -0.000013465 0.000074089 -0.000003336 0.000007446 0.000092576 -0.000013228 0.000044639 -0.000035099 -0.000004645 0.000007908 -0.000031747 0.000003788 -0.000011882 0.000021819 -0.000015940 -0.000004334 -0.000120325 0.000028212 -0.000006254 -0.000001000 0.000028428 -0.000019036 -0.000007233 0.000008841 0.000001437 -0.000035420 -0.000014331 0.000014228 -0.000006603 -0.000017902 -0.000008659 0.000009300 0.000020681 -0.000010186 -0.000000867 -0.000004195 0.000009891 0.000008057 -0.000003425 0.000016109 0.000015566 0.000008903 -0.000001243 0.000007009 -0.000001705 0.000000483 -0.000004348 -0.000010348 0.000001639 0.000005688 -0.000008605 0.000001909 0.000000536 0.000002694 0.000009356 0.000004845 -0.000028816 0.000007222 0.000010786 0.000012228 0.000002954 -0.000004350 -0.000000152 0.000003150 -0.000003224 0.000007696 0.000003174 -0.000008323 -0.000011921 -0.000011227 0.000004523 0.000005823 -0.000003701 -0.000000832 -0.000002189 0.000002355 -0.000003279 -0.000010524 -0.000012743 0.000008050 -0.000002703 -0.000010824 -0.000000532 0.000002362 -0.000008724 -0.000008237 0.000007831 0.000001800 -0.000001674 -0.000001627 -0.000013380 208.12929999999994 AuxInfo=1/0/N:11,12,15,16,7,8,14,9,10,13,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:8.3,9.3,10.3,13.2,14.1,15.1/rA:34OO1O1NN2CCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s4s6;s3s5s6;s7;s8;s1s4s5;s1;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s4;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000094692 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:11,12,15,16,7,8,14,9,10,13,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:8.3,9.3,10.3,13.2,14.1,15.1/rA:34OO1O1NN2CCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s4s6;s3s5s6;s7;s8;s1s4s5;s1;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s4;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15837.inp" -scrdir="/scratch/" chk=000094692-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094692 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000541 0.000091 0.086576 0.029507 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.156798e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1185.3090873669 196 456 196 61 61 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 34 34 34 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 0 208.12929999999994 AuxInfo=1/0/N:11,12,15,16,7,8,14,9,10,13,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:8.3,9.3,10.3,13.2,14.1,15.1/rA:34OO1O1NN2CCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s4s6;s3s5s6;s7;s8;s1s4s5;s1;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s4;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.582218 0.000000 4.678597 4.869550 0.000000 2.275098 2.311396 4.089787 0.000000 2.358444 4.190592 2.322944 2.418811 0.000000 4.210221 2.466751 2.434746 2.503734 2.582313 0.000000 5.217648 3.036952 2.998606 3.540675 3.603273 1.572555 0.000000 5.340229 2.995255 2.951041 3.609470 3.677028 1.566702 2.551765 0.000000 3.613691 1.258199 3.766028 1.409614 2.935969 1.536006 2.509714 2.515837 0.000000 3.639079 3.799302 1.258888 2.831190 1.415860 1.559034 2.532288 2.540838 2.613706 0.000000 4.949221 3.646766 3.624468 3.644087 3.692251 2.621982 1.542379 3.964934 3.070915 3.079681 0.000000 5.207467 3.559795 3.556787 3.771107 3.842986 2.613421 3.964105 1.542429 3.070513 3.101237 5.227172 0.000000 1.367786 3.595157 3.499854 1.396514 1.315430 2.851381 3.927246 4.021378 2.461572 2.355219 3.880525 4.071251 0.000000 1.523541 5.998675 4.962784 3.695024 2.801552 5.197694 6.158364 6.283953 4.925970 4.217219 5.809742 6.080749 2.474482 0.000000 2.414892 6.918886 6.378124 4.639894 4.197046 6.451473 7.276152 7.636052 5.975842 5.596603 6.695679 7.471575 3.654232 1.528171 0.000000 2.479893 6.564443 5.194324 4.362295 3.296615 5.656914 6.855912 6.422723 5.492770 4.596657 6.805020 5.879323 3.183143 1.532165 2.575600 0.000000 5.904775 2.737758 3.985218 3.951483 4.519434 2.173882 1.105929 2.722756 2.700681 3.478977 2.184774 4.173224 4.642101 6.995284 8.059696 7.681587 0.000000 5.911762 4.026626 2.674896 4.436085 3.977901 2.163672 1.105469 2.715417 3.448484 2.708630 2.182714 4.171630 4.597596 6.667714 7.870460 7.263025 1.791542 0.000000 6.006031 4.001343 2.614973 4.484464 4.031703 2.159678 2.724123 1.104915 3.453084 2.708111 4.173945 2.181569 4.666362 6.767059 8.176944 6.865437 3.022538 2.420224 0.000000 6.016085 2.704240 3.947816 4.019473 4.579235 2.171702 2.718629 1.105644 2.714874 3.485386 4.176043 2.183128 4.725087 7.107180 8.377418 7.323912 2.421660 3.001125 1.792062 0.000000 4.546646 3.185050 4.340449 3.163316 3.831097 2.916809 2.206289 4.335188 2.772360 3.525005 1.105978 5.450031 3.637226 5.580549 6.301581 6.679548 2.546475 3.113877 4.786245 4.442305 0.000000 4.544998 4.338004 3.169631 3.741656 3.161228 2.900445 2.203406 4.322828 3.497040 2.755357 1.105426 5.439105 3.568559 5.153084 6.048544 6.181602 3.113397 2.545056 4.423555 4.777339 1.793923 0.000000 5.991111 4.441665 4.400259 4.706349 4.740374 3.567626 2.183924 4.735275 4.057845 4.059128 1.104521 6.113830 4.970393 6.799146 7.606872 7.843600 2.523888 2.517810 4.806631 4.807527 1.780525 1.781733 0.000000 4.830639 4.260312 3.093890 3.866267 3.341490 2.894194 4.327249 2.203366 3.494823 2.782481 5.441298 1.105645 3.779302 5.464057 6.923466 5.096673 4.779548 4.431787 2.541250 3.112106 5.726057 5.428101 6.383186 0.000000 4.842456 3.073842 4.283301 3.315005 3.986366 2.905519 4.327058 2.205652 2.767976 3.545976 5.446091 1.106013 3.851649 5.879829 7.158717 5.698235 4.426987 4.777734 3.112461 2.545682 5.444281 5.723386 6.387383 1.795191 0.000000 6.273735 4.349633 4.325568 4.837717 4.895620 3.560257 4.736030 2.184712 4.058936 4.080358 6.115004 1.104625 5.168171 7.104797 8.508668 6.779453 4.808426 4.803528 2.519742 2.520782 6.393562 6.380854 6.918850 1.781420 1.780417 0.000000 2.409368 2.532547 5.111379 1.025129 3.311410 3.440921 4.368958 4.440249 2.100358 3.853452 4.345598 4.479587 2.095124 3.932017 4.597730 4.634348 4.626140 5.338027 5.390338 4.700966 3.653895 4.513350 5.343257 4.642466 3.818788 5.488716 0.000000 2.114864 6.113759 4.331058 3.905248 2.428828 4.937202 5.723235 6.099189 4.950772 3.766568 5.289399 6.094065 2.562945 1.104344 2.197931 2.176667 6.662068 6.105544 6.430214 6.976452 5.226953 4.485448 6.215531 5.440726 6.077372 7.123130 4.355116 0.000000 3.395305 7.937021 6.880812 5.641234 4.860231 7.269725 8.069167 8.427678 6.937633 6.255318 7.462583 8.236366 4.540731 2.162897 1.104791 2.849223 8.920146 8.567467 8.877325 9.236346 7.161632 6.708283 8.334366 7.586163 8.003134 9.247513 5.670364 2.558251 0.000000 2.646247 6.780991 6.518195 4.608223 4.377643 6.431259 7.047566 7.757464 5.901524 5.695306 6.263145 7.793571 3.769225 2.183209 1.103195 3.526551 7.798897 7.693731 8.306764 8.421847 5.786670 5.636696 7.087274 7.351605 7.481444 8.870772 4.518704 2.530883 1.790079 0.000000 2.671371 7.025602 7.060658 4.806743 4.790884 6.879460 7.814204 7.975189 6.204486 6.178977 7.321235 7.666190 4.031041 2.182119 1.104071 2.825972 8.504142 8.490765 8.621605 8.653725 6.819339 6.793398 8.268460 7.172093 7.209425 8.671608 4.559287 3.113114 1.790541 1.792831 0.000000 3.444044 7.624640 5.776217 5.411559 4.091471 6.560839 7.693117 7.316100 6.518475 5.360239 7.579131 6.776991 4.164007 2.166571 2.837716 1.105288 8.580794 8.009286 7.654282 8.267409 7.520077 6.849056 8.574401 5.908338 6.682914 7.632264 5.701847 2.550427 2.665222 3.848168 3.181857 0.000000 2.756967 6.175539 4.382949 4.141488 2.778960 5.015154 6.295113 5.607673 5.060930 3.894525 6.455203 4.996532 2.968557 2.180828 3.521824 1.102288 7.129254 6.602220 5.973781 6.567167 6.464473 5.865483 7.504811 4.126724 4.945993 5.847552 4.603572 2.477656 3.843258 4.350198 3.834952 1.785955 0.000000 2.718703 6.646570 5.972673 4.513044 3.991880 6.102841 7.396592 6.773119 5.708454 5.251830 7.407158 6.064272 3.582233 2.184501 2.836250 1.104271 8.118159 7.900012 7.339661 7.591859 7.160983 6.900766 8.475633 5.364478 5.702583 6.919177 4.577443 3.096784 3.217416 3.835572 2.638727 1.790529 1.802536 0.000000 C11H18N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:11,12,15,16,7,8,14,9,10,13,6,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:8.3,9.3,10.3,13.2,14.1,15.1/rA:34OO1O1NN2CCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s4s6;s3s5s6;s7;s8;s1s4s5;s1;s14;s14;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s4;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8254792 0.3274644 0.3184916 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= 8778 NPrTT= 44346 LenC2= 8092 LenP2D= 26672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.57D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -763.713450726439 -762.987760164198 0.725690562241 -763.740258668362 -0.752498504165 -764.119515737998 -0.379257069636 -764.120240821574 -0.000725083576 -764.197544653023 -0.077303831449 -764.199757528525 -0.002212875502 -764.200070383547 -0.000312855022 -764.200119046650 -0.000048663103 -764.200128639776 -0.000009593126 -764.200130843086 -0.000002203310 -764.200156978825 -0.000026135740 -764.200157296369 -0.000000317544 -764.200157250487 0.000000045882 -764.200157359436 -0.000000108949 -764.200157372747 -0.000000013311 -764.200157373185 -0.000000000439 -764.200157373295 -0.000000000110 -764.200157373315 -0.000000000020 -764.200157373327 -0.000000000012 -764.200157373 20 7.605695370708e+02 -4.153722538327e+03 1.443643756516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203018. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.24D-15 1.00D-09 XBig12= 2.29D+02 8.04D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.24D-15 1.00D-09 XBig12= 9.18D+01 2.00D+00. 102 vectors produced by pass 2 Test12= 8.24D-15 1.00D-09 XBig12= 1.39D-01 4.67D-02. 102 vectors produced by pass 3 Test12= 8.24D-15 1.00D-09 XBig12= 6.84D-05 8.86D-04. 57 vectors produced by pass 4 Test12= 8.24D-15 1.00D-09 XBig12= 5.32D-09 7.26D-06. 7 vectors produced by pass 5 Test12= 8.24D-15 1.00D-09 XBig12= 5.54D-13 1.01D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.00D-09 XBig12= 3.23D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 474 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.098 -1.992 122.117 -2.460 7.685 130.638 284.258 -8.082 190.685 -12.017 50.410 282.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2182.600S 2017-06-21T04:44:34.000+02:00 -18.82962 -18.76737 -18.74954 -14.07268 -14.00694 -10.06266 -10.03299 -10.00981 -9.97930 -9.94064 -9.90703 -9.90512 -9.90344 -9.90025 -9.88903 -9.88652 -1.02558 -0.98213 -0.95690 -0.90127 -0.83957 -0.75883 -0.73844 -0.68725 -0.65259 -0.64059 -0.62317 -0.58951 -0.57209 -0.54575 -0.54492 -0.51475 -0.49594 -0.48332 -0.45071 -0.42297 -0.41186 -0.40455 -0.39177 -0.38734 -0.38127 -0.37876 -0.36785 -0.35992 -0.35878 -0.35702 -0.35489 -0.34159 -0.33557 -0.32426 -0.31599 -0.31223 -0.31015 -0.30573 -0.29910 -0.28657 -0.26955 -0.24602 -0.24150 -0.23249 -0.20660 -0.09692 -0.04784 0.01019 0.02970 0.05237 0.07225 0.08747 0.09703 0.09911 0.10370 0.11099 0.12157 0.12668 0.13212 0.13842 0.13945 0.14437 0.14710 0.14886 0.15873 0.16415 0.16752 0.16958 0.17134 0.17580 0.18098 0.18920 0.19225 0.19592 0.20297 0.20691 0.21041 0.21614 0.24203 0.24562 0.25475 0.26274 0.26621 0.27321 0.27703 0.28389 0.28927 0.29550 0.30911 0.31295 0.31745 0.33725 0.34688 0.35443 0.36400 0.37405 0.38457 0.38923 0.39313 0.40399 0.41346 0.42774 0.44461 0.46348 0.47569 0.47781 0.48771 0.48812 0.48999 0.51601 0.53104 0.53851 0.54498 0.55837 0.60666 0.62056 0.64267 0.64771 0.67741 0.70563 0.73861 0.75198 0.78060 0.79298 0.81268 0.82319 0.84071 0.84991 0.85978 0.87497 0.88631 0.91102 0.92393 0.93903 0.95047 0.95540 0.98890 1.00239 1.01938 1.03587 1.04958 1.06281 1.07608 1.08804 1.09653 1.10815 1.11171 1.11855 1.13235 1.14142 1.17211 1.19604 1.20573 1.21389 1.22474 1.25150 1.29549 1.31690 1.40845 1.44747 1.49744 1.73043 1.75530 1.77207 22.34484 22.42688 22.47089 22.50086 22.58712 22.59477 22.61221 22.62180 22.64898 22.65298 22.66878 31.47589 31.53646 41.50986 41.55360 41.58047 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 O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.267569 -0.212058 -0.198200 -0.376461 -0.023154 0.053516 -0.392320 -0.388550 0.120048 -0.018607 -0.717913 -0.717208 0.186991 0.046005 -0.684564 -0.683105 0.229061 0.237026 0.235574 0.225780 0.223403 0.237250 0.225662 0.233677 0.224127 0.224359 0.350379 0.253155 0.216021 0.233863 0.224341 0.219482 0.261470 0.218519 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 O O O N N C C C C C C C C C C C -0.267569 -0.212058 -0.198200 -0.026082 -0.023154 0.053516 0.073766 0.072803 0.120048 -0.018607 -0.031597 -0.035045 0.186991 0.299160 -0.010339 0.016366 0.00000 1.37757560e+00 -3.53615437e-01 -6.11956038e-01 1.79097978e+02 -1.99236281e+00 1.22116977e+02 -2.45960376e+00 7.68512668e+00 1.30637617e+02 -11.9275 -7.6193 -2.1634 -0.0009 -0.0007 -0.0003 13.7507 43.7482 60.7218 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5993 43.7433 60.7135 83.6320 97.5443 114.6889 139.2173 141.7568 160.6162 191.0623 191.9193 198.7586 214.4651 233.5488 265.7094 279.1569 309.7643 341.2243 348.6710 378.5448 410.8892 422.9951 442.0755 474.9648 487.0830 601.5804 629.1498 660.8736 686.5555 715.1656 718.9149 746.0731 768.1684 786.3303 797.3518 894.9687 911.9391 927.7968 928.9819 941.3825 944.5150 1012.2224 1042.3158 1068.2929 1079.7899 1083.6710 1092.0396 1140.7208 1144.2513 1160.1137 1182.4940 1197.6653 1226.9851 1255.0813 1262.9779 1299.2582 1318.1458 1319.4362 1340.3722 1348.5571 1382.4740 1396.5746 1397.9899 1398.6040 1436.1000 1445.6186 1455.2310 1456.2939 1464.7202 1473.3668 1478.2989 1480.0948 1484.7562 1486.4011 1487.8644 1546.2560 1618.5448 1643.1280 2978.5997 2979.3445 2992.3294 2995.6133 3001.6380 3008.1478 3047.1507 3056.3803 3059.7133 3078.6677 3079.1847 3082.3088 3085.9394 3087.2530 3096.8197 3101.6819 3109.5667 3515.0667 4.0061 2.6677 4.6070 2.6395 2.5125 3.5689 6.0975 3.1553 5.8433 1.4287 1.2858 2.9911 1.2153 1.1338 3.3031 1.4358 2.1367 3.7377 4.2881 3.7761 3.4491 3.1924 3.2036 6.7699 7.8239 5.5715 4.4395 1.8489 10.4598 2.9658 3.4055 2.1742 2.0396 1.3395 3.6148 2.5958 1.9877 1.5618 1.4917 1.3233 3.7009 4.2293 1.5765 3.9031 1.4155 3.8298 1.7317 3.2217 3.1423 2.0675 1.9930 2.8701 2.7101 3.4245 1.1502 1.3468 1.3914 1.3723 1.3455 1.5257 1.2605 1.2135 1.2282 1.2129 2.7102 1.0825 1.0910 1.0670 1.0508 1.0562 1.0504 1.0519 1.0447 1.0442 1.0486 9.5843 7.8041 8.5857 1.0362 1.0363 1.0358 1.0361 1.0594 1.0595 1.0874 1.1013 1.1008 1.0990 1.0985 1.1027 1.1031 1.0991 1.0984 1.1005 1.1010 1.0772 0.0003 0.0030 0.0100 0.0109 0.0141 0.0277 0.0696 0.0374 0.0888 0.0307 0.0279 0.0696 0.0329 0.0364 0.1374 0.0659 0.1208 0.2564 0.3071 0.3188 0.3431 0.3365 0.3689 0.8998 1.0937 1.1880 1.0354 0.4758 2.9049 0.8937 1.0370 0.7130 0.7091 0.4880 1.3540 1.2250 0.9740 0.7921 0.7585 0.6909 1.9453 2.5531 1.0091 2.6245 0.9724 2.6499 1.2168 2.4700 2.4240 1.6394 1.6419 2.4256 2.4039 3.1783 1.0810 1.3395 1.4244 1.4076 1.4242 1.6348 1.4194 1.3945 1.4142 1.3979 3.2932 1.3329 1.3613 1.3332 1.3282 1.3509 1.3525 1.3577 1.3569 1.3593 1.3676 13.5013 12.0454 13.6573 5.4165 5.4197 5.4642 5.4780 5.6240 5.6488 5.9490 6.0615 6.0716 6.1370 6.1363 6.1727 6.1891 6.1722 6.2066 6.2378 6.2724 7.8419 2.9180 0.3829 0.5333 0.1857 0.2107 1.9510 2.9983 2.1228 8.7846 0.0494 0.3346 0.8879 1.0243 0.5713 3.0393 0.2333 3.7492 6.3008 4.3890 4.9455 2.8519 0.2549 6.5516 17.2463 3.6083 0.9857 3.3279 43.1438 3.2762 13.4753 3.8478 75.4648 22.4475 2.0241 32.6514 30.9420 9.5992 1.0212 4.7805 0.1630 1.0442 78.8096 21.1968 3.9756 0.5153 4.0065 161.2964 1.7193 10.3692 13.3177 93.0919 12.6804 259.9629 232.5494 0.4711 2.4618 10.9198 6.3868 8.1877 25.7202 35.1288 14.3961 30.7544 9.9108 264.3876 0.2402 42.1536 26.8332 5.7964 5.7225 10.9530 8.6733 26.6363 22.7445 21.8634 752.2374 150.5167 165.7336 34.7188 8.9646 12.5175 23.2884 7.8257 30.7324 1.5848 0.7969 7.6537 23.7346 52.4814 8.5446 48.1888 4.8703 39.2459 23.0784 22.4505 53.0853 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.04 0.02 0.00 0.10 -0.04 0.00 0.16 -0.07 0.00 0.04 -0.01 0.00 0.03 -0.01 0.00 0.02 -0.01 0.12 -0.07 0.01 -0.12 -0.07 0.04 0.00 0.06 -0.03 0.00 0.08 -0.04 0.24 0.00 -0.03 -0.24 0.00 0.03 0.00 0.01 0.00 -0.01 -0.07 0.04 -0.04 -0.13 0.07 0.06 -0.09 0.02 0.12 -0.13 0.04 0.12 -0.11 0.03 -0.12 -0.11 0.05 -0.10 -0.13 0.06 0.26 0.05 -0.05 0.24 0.05 -0.05 0.32 -0.07 -0.02 -0.26 0.07 0.02 -0.24 0.05 0.02 -0.32 -0.06 0.06 0.00 0.04 -0.02 -0.03 -0.04 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