Gaussian 09 GINC-KIMIK2108 CBGUSER 000030328 EM64L-G09RevD.01 1-May-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 216.15129999999988 0 1 AuxInfo=1/0/N:15,16,12,17,13,14,5,8,9,10,6,11,7,3,4,1,2/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,12.3,13.3,17.1/rA:37OO1NNCCC3CC3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s4;s3;s7;s7;s2s4s8;s6;s9;s10;s9;s10;s13s14;s5;s5;s6;s8;s8;s3;s4;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31211.inp" -scrdir="/scratch/" chk=000030328.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030328 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 15 15 16 16 16 17 6 37 11 5 8 23 7 11 24 6 18 19 12 20 9 10 11 21 22 13 15 14 16 25 26 27 17 28 17 29 30 31 32 33 34 35 36 1.4272 0.9724 1.2268 1.4564 1.4567 1.02 1.4152 1.3934 1.0177 1.5306 1.0978 1.0979 1.5235 1.0963 1.3871 1.3869 1.5189 1.0964 1.0963 1.3948 1.4945 1.3949 1.4946 1.0956 1.0957 1.0938 1.3948 1.0869 1.395 1.0867 1.0952 1.0948 1.0955 1.0951 1.0955 1.0949 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 5 5 8 7 7 11 3 3 3 6 6 18 1 1 1 5 5 12 4 4 9 3 3 3 11 11 21 7 7 13 7 7 14 2 2 4 6 6 6 25 25 26 9 9 17 10 10 17 9 9 9 30 30 31 10 10 10 33 33 34 13 13 14 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 37 8 23 23 11 24 24 6 18 19 18 19 19 5 12 20 12 20 20 9 10 10 11 21 22 21 22 22 13 15 15 14 16 16 4 8 8 25 26 27 26 27 27 17 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 36 36 107.5593 110.9549 109.346 109.5912 127.598 114.3155 118.0406 112.1183 110.3648 110.3394 109.0396 108.6168 106.1664 108.6951 107.6084 107.5329 113.1122 110.4652 109.2354 119.4255 119.4277 121.1467 109.4337 110.9671 110.6198 108.4514 108.1256 109.1708 119.4263 121.828 118.7457 119.4234 121.8289 118.7477 127.1597 122.615 110.2247 110.2894 110.9151 111.8914 106.5605 108.2804 108.7207 120.0036 120.9866 119.0099 119.9986 120.9851 119.0162 110.6112 110.3913 111.852 109.3071 107.0709 107.4865 110.6218 111.8466 110.3839 107.0743 109.3038 107.4886 120.0014 120.0063 119.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 8 8 8 23 23 23 5 5 5 23 23 23 11 11 24 24 7 7 24 24 3 3 3 18 18 18 19 19 19 1 1 1 5 5 5 20 20 20 4 4 10 10 4 4 9 9 3 3 21 21 22 22 7 7 15 15 7 7 7 13 13 13 7 7 16 16 7 7 7 14 14 14 9 9 28 28 10 10 29 29 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 6 6 6 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 12 20 6 18 19 6 18 19 11 21 22 11 21 22 9 10 9 10 2 8 2 8 1 12 20 1 12 20 1 12 20 25 26 27 25 26 27 25 26 27 13 15 13 15 14 16 14 16 2 4 2 4 2 4 17 28 17 28 30 31 32 30 31 32 17 29 17 29 33 34 35 33 34 35 14 36 14 36 13 36 13 36 59.8081 -177.3608 -59.7959 178.2361 -59.996 57.0264 57.2389 179.0068 -63.9708 179.567 -60.7882 60.5394 -59.5805 60.0644 -178.6081 -89.9974 90.04 87.4661 -92.4966 -0.2976 -179.9992 -177.6786 2.6198 -178.9274 61.6236 -61.1693 58.5495 -60.8995 176.3076 -56.7314 -176.1803 61.0268 55.7006 -62.1135 176.2951 175.7726 57.9585 -63.6329 -60.7543 -178.5683 59.8403 -179.9494 0.01 0.0126 179.972 179.953 -0.0409 -0.009 179.9971 0.0058 179.7235 -121.1745 58.5432 120.5653 -59.717 -0.0109 -179.964 -179.9715 0.0753 -55.7483 65.3603 -175.0058 124.2113 -114.68 4.9539 0.0037 179.9431 179.9977 -0.0628 55.5425 174.8077 -65.5642 -124.4514 -5.1862 114.4419 0.0058 -179.9653 179.9598 -0.0112 -0.0021 179.9689 -179.9428 0.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8759 LenP2D= 28021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.73D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00331 0.00434 0.00460 0.00548 0.00655 0.00813 0.00998 0.01301 0.01507 0.01634 0.01681 0.01800 0.01984 0.02113 0.02156 0.02159 0.02160 0.02165 0.02214 0.03049 0.04005 0.04303 0.04477 0.05043 0.05455 0.05565 0.05735 0.05816 0.06454 0.07118 0.07223 0.07249 0.07347 0.07508 0.09105 0.09399 0.12349 0.12766 0.13216 0.15303 0.15760 0.15906 0.15973 0.15989 0.15998 0.15999 0.16002 0.16010 0.16021 0.16038 0.16065 0.16299 0.16398 0.16783 0.19211 0.21140 0.21735 0.22087 0.22362 0.23190 0.23842 0.24548 0.24915 0.25011 0.26157 0.26734 0.29162 0.30022 0.30760 0.32939 0.33019 0.33555 0.33905 0.33978 0.34025 0.34118 0.34156 0.34189 0.34193 0.34199 0.34229 0.34256 0.34263 0.34385 0.34501 0.35179 0.35194 0.35288 0.36176 0.37259 0.37793 0.40500 0.42776 0.42901 0.44694 0.44810 0.45528 0.46518 0.46765 0.47268 0.48618 0.51704 0.52891 0.88766 RFO step: Lambda=-1.32297250D-08. 1 2 3 0.00282053 0.00000332 0.00000000 0.00000188 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.79328 1.87449 2.39345 2.77549 2.76630 1.94845 2.72400 2.62514 1.93445 2.92413 2.09272 2.12559 2.88819 2.10720 2.69701 2.69220 2.91016 2.12085 2.09874 2.67153 2.87080 2.67934 2.86126 2.08488 2.08778 2.08476 2.66843 2.07136 2.66473 2.07146 2.09667 2.08972 2.08359 2.09035 2.08463 2.08885 2.07019 1.90076 2.02031 1.99411 1.92125 2.20852 2.03424 2.02669 1.93762 1.90811 1.96646 1.89144 1.89712 1.86017 1.91664 1.85381 1.91418 1.97355 1.89053 1.91472 2.04989 2.10943 2.12323 1.90587 1.97230 1.93242 1.86134 1.93405 1.85657 2.06975 2.10832 2.10502 2.05607 2.13083 2.09615 2.16734 2.11618 1.99930 1.93147 1.91487 1.91325 1.88992 1.91168 1.90229 2.10657 2.08015 2.09637 2.11889 2.07158 2.09262 1.96102 1.94446 1.93220 1.87118 1.86576 1.88537 1.94484 1.93445 1.92967 1.89024 1.86278 1.89969 2.09153 2.09586 2.09578 1.00792 -3.13561 -1.06769 -3.01999 -0.93418 1.13068 1.00378 3.08960 -1.12873 -2.78229 -0.71382 1.36681 -0.48805 1.58042 -2.62213 -2.17499 1.00425 0.78138 -2.32257 0.00326 -3.10955 -2.95381 0.21658 -3.01973 1.19639 -0.92963 1.16770 -0.89937 -3.02539 -0.84739 -2.91446 1.24271 1.11649 -0.96793 -3.05630 -3.06346 1.13531 -0.95306 -0.95109 -3.03550 1.15932 -3.11648 0.03951 -0.01285 -3.14004 3.12900 0.00531 0.02665 -3.09704 0.52341 -2.64604 -1.61312 1.50061 2.65652 -0.51293 -0.00891 -3.13552 3.11830 -0.00830 -1.18601 0.91408 3.01253 1.97027 -2.21282 -0.11437 -0.01938 3.13637 3.10468 -0.02275 0.75500 2.86139 -1.31363 -2.36829 -0.26189 1.84627 0.01604 -3.13227 -3.14068 -0.00580 -0.00147 -3.13635 3.12578 -0.00909 0.00001 0.00000 -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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00015 -0.00001 -0.00004 -0.00004 0.00002 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-0.00254 -0.00245 -0.00246 0.00060 0.00059 0.00069 0.00075 0.00073 0.00083 -0.00061 -0.00051 -0.00043 -0.00033 -0.00001 0.00003 -0.00019 -0.00015 -0.00044 -0.00039 -0.00053 -0.00062 -0.00057 -0.00071 -0.00053 -0.00048 -0.00062 -0.00095 -0.00088 -0.00092 -0.00100 -0.00093 -0.00097 -0.00083 -0.00076 -0.00079 -0.00012 -0.00020 -0.00022 -0.00029 0.00013 0.00031 0.00024 0.00041 -0.00105 -0.00109 -0.00095 -0.00099 -0.00103 -0.00106 0.00002 0.00000 0.00009 0.00008 0.00120 0.00124 0.00122 0.00112 0.00117 0.00115 -0.00006 -0.00006 -0.00023 -0.00023 0.00069 0.00058 0.00057 0.00087 0.00076 0.00075 0.00016 0.00007 0.00017 0.00009 -0.00014 -0.00006 -0.00013 -0.00005 2.79342 1.87448 2.39341 2.77542 2.76633 1.94848 2.72398 2.62510 1.93445 2.92404 2.09273 2.12565 2.88815 2.10720 2.69699 2.69221 2.91029 2.12083 2.09873 2.67154 2.87080 2.67934 2.86128 2.08490 2.08779 2.08475 2.66843 2.07136 2.66474 2.07144 2.09667 2.08974 2.08359 2.09037 2.08464 2.08883 2.07019 1.90071 2.02036 1.99419 1.92123 2.20867 2.03420 2.02660 1.93769 1.90823 1.96638 1.89141 1.89706 1.86014 1.91658 1.85374 1.91411 1.97367 1.89060 1.91472 2.04985 2.10948 2.12322 1.90582 1.97221 1.93251 1.86140 1.93396 1.85665 2.06977 2.10836 2.10497 2.05608 2.13087 2.09609 2.16742 2.11613 1.99926 1.93137 1.91494 1.91343 1.88987 1.91167 1.90218 2.10656 2.08019 2.09634 2.11888 2.07163 2.09259 1.96101 1.94451 1.93221 1.87120 1.86575 1.88533 1.94483 1.93441 1.92974 1.89017 1.86286 1.89967 2.09152 2.09585 2.09579 1.00822 -3.13525 -1.06739 -3.02242 -0.93651 1.12833 1.00125 3.08715 -1.13119 -2.78169 -0.71323 1.36750 -0.48730 1.58116 -2.62130 -2.17559 1.00374 0.78095 -2.32290 0.00325 -3.10951 -2.95400 0.21643 -3.02017 1.19599 -0.93016 1.16708 -0.89993 -3.02609 -0.84792 -2.91494 1.24209 1.11553 -0.96881 -3.05721 -3.06447 1.13437 -0.95403 -0.95192 -3.03626 1.15852 -3.11661 0.03932 -0.01307 -3.14033 3.12913 0.00562 0.02689 -3.09662 0.52236 -2.64713 -1.61407 1.49963 2.65549 -0.51400 -0.00889 -3.13551 3.11840 -0.00822 -1.18482 0.91532 3.01375 1.97140 -2.21165 -0.11322 -0.01944 3.13631 3.10445 -0.02298 0.75569 2.86197 -1.31306 -2.36741 -0.26114 1.84702 0.01620 -3.13219 -3.14050 -0.00571 -0.00161 -3.13641 3.12565 -0.00914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.011114 0.002820 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.964936e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 14 14 15 15 15 16 16 16 17 6 37 11 5 8 23 7 11 24 6 18 19 12 20 9 10 11 21 22 13 15 14 16 25 26 27 17 28 17 29 30 31 32 33 34 35 36 1.4781 0.9919 1.2666 1.4687 1.4639 1.0311 1.4415 1.3892 1.0237 1.5474 1.1074 1.1248 1.5284 1.1151 1.4272 1.4246 1.54 1.1223 1.1106 1.4137 1.5192 1.4178 1.5141 1.1033 1.1048 1.1032 1.4121 1.0961 1.4101 1.0962 1.1095 1.1058 1.1026 1.1062 1.1031 1.1054 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 5 5 8 7 7 11 3 3 3 6 6 18 1 1 1 5 5 12 4 4 9 3 3 3 11 11 21 7 7 13 7 7 14 2 2 4 6 6 6 25 25 26 9 9 17 10 10 17 9 9 9 30 30 31 10 10 10 33 33 34 13 13 14 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 37 8 23 23 11 24 24 6 18 19 18 19 19 5 12 20 12 20 20 9 10 10 11 21 22 21 22 22 13 15 15 14 16 16 4 8 8 25 26 27 26 27 27 17 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 36 36 108.9057 115.7553 114.2541 110.0795 126.5386 116.5533 116.1209 111.0174 109.3264 112.6699 108.3714 108.6968 106.5802 109.8153 106.2154 109.6746 113.0759 108.3193 109.7054 117.4498 120.8615 121.6523 109.1981 113.0047 110.7196 106.6469 110.8129 106.3735 118.588 120.798 120.6087 117.804 122.0876 120.1004 124.1794 121.2483 114.5514 110.6653 109.714 109.6212 108.2842 109.5311 108.9929 120.6974 119.1839 120.1132 121.4036 118.693 119.8985 112.3584 111.4094 110.707 107.2107 106.9004 108.0238 111.4311 110.836 110.5617 108.3026 106.7296 108.8445 119.8356 120.084 120.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 8 8 8 23 23 23 5 5 5 23 23 23 11 11 24 24 7 7 24 24 3 3 3 18 18 18 19 19 19 1 1 1 5 5 5 20 20 20 4 4 10 10 4 4 9 9 3 3 21 21 22 22 7 7 15 15 7 7 7 13 13 13 7 7 16 16 7 7 7 14 14 14 9 9 28 28 10 10 29 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 6 6 6 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 5 12 20 6 18 19 6 18 19 11 21 22 11 21 22 9 10 9 10 2 8 2 8 1 12 20 1 12 20 1 12 20 25 26 27 25 26 27 25 26 27 13 15 13 15 14 16 14 16 2 4 2 4 2 4 17 28 17 28 30 31 32 30 31 32 17 29 17 29 33 34 35 33 34 35 14 36 14 36 13 36 13 57.7496 -179.6575 -61.1739 -173.0325 -53.5243 64.7834 57.5126 177.0209 -64.6714 -159.4135 -40.8986 78.3125 -27.9632 90.5516 -150.2372 -124.6176 57.5393 44.7696 -133.0735 0.1866 -178.1638 -169.2406 12.409 -173.0178 68.5478 -53.2641 66.9045 -51.5298 -173.3418 -48.5517 -166.9861 71.2019 63.9699 -55.4583 -175.1129 -175.5235 65.0483 -54.6063 -54.4934 -173.9216 66.4239 -178.5612 2.2639 -0.7362 -179.9111 179.2783 0.3042 1.5269 -177.4473 29.9893 -151.6069 -92.4249 85.9789 152.2073 -29.389 -0.5108 -179.6519 178.6657 -0.4755 -67.9534 52.3729 172.6054 112.8884 -126.7852 -6.5528 -1.1106 179.701 177.8848 -1.3036 43.2582 163.9457 -75.2652 -135.6929 -15.0054 105.7837 0.9192 -179.4657 -179.9476 -0.3325 -0.0845 -179.6996 179.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:15,16,12,17,13,14,5,8,9,10,6,11,7,3,4,1,2/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,12.3,13.3,17.1/rA:37OO1NNCCC3CC3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s4;s3;s7;s7;s2s4s8;s6;s9;s10;s9;s10;s13s14;s5;s5;s6;s8;s8;s3;s4;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.336198 0.000000 3.705287 2.686453 0.000000 7.192180 2.347711 3.655938 0.000000 2.404155 4.138106 1.456445 4.788666 0.000000 1.427228 4.999153 2.478406 6.108096 1.530559 0.000000 8.552993 3.001366 4.934430 1.415242 6.154646 7.410981 0.000000 4.803725 2.412604 1.456725 2.390013 2.400169 3.773399 3.771548 0.000000 9.300621 3.686757 5.704486 2.419859 6.925130 8.148944 1.387068 4.605623 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4.391022 8.286903 8.561365 5.410761 0.000000 10.872084 5.090163 7.106592 3.743640 8.500003 9.510776 2.442623 6.147309 1.413715 2.851463 4.842920 9.587526 0.000000 10.640609 4.456043 6.965661 3.767035 8.293104 9.369277 2.433990 5.996912 2.835406 1.417847 4.550872 9.815808 2.442058 0.000000 9.275827 4.617272 5.677253 2.870081 6.970270 7.942812 2.562224 4.777585 1.519164 3.880289 3.932922 7.765211 2.548237 4.354484 0.000000 8.757502 3.032847 5.365308 2.968753 6.484918 7.651373 2.571753 4.407971 3.886313 1.514114 3.182689 8.412458 4.364905 2.540891 5.132766 0.000000 11.364537 5.250752 7.611529 4.258580 8.997801 10.029237 2.817800 6.650955 2.455757 2.466222 5.226983 10.281771 1.412074 1.410112 3.849045 3.846424 0.000000 2.764007 4.780311 2.111900 5.102593 1.107422 2.168168 6.518316 2.701780 7.316691 7.312861 4.182115 2.733178 8.700973 8.696682 6.946198 6.981864 9.315228 0.000000 2.628858 4.327357 2.166986 5.233624 1.124813 2.185286 6.549401 2.844772 7.608506 7.014604 4.075382 3.509488 8.902276 8.408293 7.587172 6.348350 9.256862 1.789551 0.000000 2.130295 4.676839 2.672625 6.213278 2.173123 1.115081 7.352714 4.095250 8.221946 7.871810 4.894291 2.174531 9.436141 9.132000 8.098097 7.409493 9.844506 3.079569 2.574767 0.000000 5.063922 2.961451 2.164852 2.917119 2.684439 4.182250 4.253779 1.122307 5.364549 4.777256 2.149744 5.009441 6.649065 6.194282 5.499369 4.276668 7.004138 2.861081 2.601195 4.468846 0.000000 5.300373 3.309929 2.127609 2.587990 2.914993 4.231803 4.013649 1.110605 4.713065 5.010911 2.195549 4.495452 6.114399 6.341943 4.377819 5.046696 6.812823 2.711381 3.452769 4.709026 1.787668 0.000000 4.068417 2.253846 1.031077 3.797357 2.112922 2.738702 4.884159 2.059711 5.830697 5.404454 2.442785 3.465715 7.031145 6.681932 5.898127 5.055413 7.400020 3.006656 2.556466 2.482415 2.667562 2.941247 0.000000 7.413937 3.216282 3.838573 1.023666 4.959765 6.243653 2.108324 2.537953 2.708144 3.283273 2.056653 6.477914 4.068633 4.464992 2.686381 3.798193 4.784382 4.916834 5.337713 6.497869 2.961868 2.223857 4.233093 0.000000 2.687999 6.344319 4.049723 7.434696 3.520500 2.177900 8.601278 5.411545 9.150014 9.417858 6.327401 1.103273 10.405641 10.630978 8.627905 9.261835 11.084238 3.773475 4.343265 2.483935 6.030351 5.569523 4.235054 7.490655 0.000000 2.603062 6.212967 3.574093 6.778663 2.854264 2.166948 8.079068 4.650131 8.599346 9.024236 5.843583 1.104807 9.948334 10.307117 7.945547 8.914207 10.727312 2.574498 3.782828 3.088686 5.200066 4.524059 4.178386 6.611639 1.789587 0.000000 3.372962 4.935482 2.739931 5.769554 2.769367 2.164566 6.917010 3.961057 7.389352 7.836738 4.775384 1.103209 8.660397 9.031553 6.827270 7.843879 9.403924 2.985004 3.835491 2.546367 4.778839 4.020084 3.065053 5.796325 1.802251 1.797500 0.000000 11.610150 6.014382 7.877819 4.619764 9.270803 10.228752 3.436224 6.961474 2.170548 3.947581 5.731535 10.169241 1.096118 3.436492 2.744207 5.460948 2.179109 9.411918 9.753561 10.187317 7.534036 6.814376 7.845005 4.806494 10.960793 10.490142 9.195602 0.000000 11.228450 5.047944 7.656329 4.655163 8.936434 10.000480 3.426541 6.727598 3.931555 2.168932 5.293286 10.556304 3.435353 1.096168 5.450650 2.725960 2.175081 9.408691 8.944679 9.689730 6.812013 7.176860 7.289161 5.395953 11.346576 11.094814 9.817132 4.342278 0.000000 9.217326 5.033754 5.732459 2.956971 6.889662 7.977126 2.958181 4.685408 2.195728 4.293265 4.115281 7.816676 3.253561 4.892458 1.109512 5.410974 4.489358 6.707873 7.475697 8.269512 5.292940 4.091101 6.123312 2.401510 8.751677 7.855103 6.960085 3.449405 5.968505 0.000000 8.419505 4.117079 4.905423 2.768753 6.209960 7.052914 2.839570 4.223968 2.181098 4.204172 3.487192 6.780882 3.320271 4.861554 1.105834 5.297632 4.521269 6.223392 6.926232 7.196347 5.105561 3.843368 5.119711 2.660183 7.601951 7.002196 5.805538 3.577320 5.937765 1.783242 0.000000 10.185864 5.574000 6.651808 3.955250 7.945803 8.833535 3.470265 5.834825 2.169815 4.657044 4.985104 8.530640 2.638489 4.854862 1.102590 6.020775 4.046306 7.901879 8.616051 8.978690 6.590257 5.398522 6.849564 3.777473 9.337243 8.698529 7.545330 2.372655 5.930390 1.777073 1.786924 0.000000 8.285671 3.167946 5.006946 2.759800 5.980750 7.279208 2.804093 3.895964 4.176625 2.177171 2.974083 8.103563 4.873009 3.359488 5.232502 1.106167 4.554994 6.371969 5.762077 7.168098 3.547004 4.482429 4.869233 3.394818 9.020285 8.501081 7.624413 5.948071 3.635234 5.291787 5.392083 6.211252 0.000000 9.658237 4.040958 6.391555 4.029579 7.450218 8.605785 3.464785 5.456089 4.643528 2.167411 4.277563 9.435756 4.852127 2.641248 5.999841 1.103137 4.041336 7.970404 7.217511 8.314998 5.221714 6.105581 6.035341 4.807843 10.264636 9.955681 8.895492 5.925672 2.376974 6.280402 6.265326 6.812083 1.790788 0.000000 8.103510 2.354836 4.831713 3.156757 5.955669 6.980632 2.993920 4.139534 4.321352 2.165647 2.905024 7.789267 4.886121 3.177477 5.462392 1.105374 4.431257 6.598147 5.814818 6.614970 4.091937 4.954889 4.346372 4.101139 8.563861 8.395320 7.244251 5.964578 3.333842 5.849391 5.412520 6.364933 1.774654 1.796241 0.000000 12.421530 6.256367 8.677027 5.354047 10.072255 11.075669 3.913288 7.741196 3.446576 3.454922 6.303442 11.312685 2.178284 2.176468 4.725120 4.716539 1.095499 10.405228 10.324270 10.854441 8.085538 7.904885 8.428115 5.861682 12.087845 11.777505 10.415276 2.511153 2.505591 5.376024 5.436110 4.729132 5.480353 4.720399 5.295739 0.000000 0.991936 6.275399 3.960081 7.450241 2.635008 2.029525 8.746178 5.034237 9.732865 9.219665 6.223124 3.277998 11.025791 10.581295 9.590376 8.535378 11.410459 3.057030 2.351470 2.400707 4.943301 5.508930 4.162241 7.548793 3.592641 3.525891 4.143810 11.830360 11.090919 9.522990 8.796417 10.552611 8.027875 9.365821 7.871168 12.463026 0.000000 1.1524039 0.1615610 0.1486018 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= 201 201 201 201 201 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 8740 LenP2D= 27837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.00D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.885798534549 -765.862724587700 0.023073946848 -766.148280192390 -0.285555604690 -766.075016722126 0.073263470264 -766.283639594067 -0.208622871941 -766.309383231550 -0.025743637483 -766.310527223654 -0.001143992103 -766.310676029178 -0.000148805525 -766.310689636727 -0.000013607548 -766.310693705832 -0.000004069106 -766.310735104605 -0.000041398773 -766.310735304969 -0.000000200363 -766.310735301541 0.000000003428 -766.310735348601 -0.000000047061 -766.310735354660 -0.000000006058 -766.310735355040 -0.000000000380 -766.310735355080 -0.000000000040 -766.310735355094 -0.000000000014 -766.310735355 18 7.636767092802e+02 -4.147012391443e+03 1.436965354666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283814. IVT= 153864 IEndB= 153864 NGot= 2818572288 MDV= 2572985335 LenX= 2572985335 LenY= 2572940794 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.26901558e-01 9.67180525e-01 -1.52279475e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026139092 -0.010928205 -0.010030968 -0.010345713 -0.001667911 0.044678782 0.002860328 -0.006910707 -0.004762393 0.008459778 -0.000001738 -0.005020032 0.002664772 -0.003333451 0.004982187 -0.012575577 -0.011650377 0.010848584 0.006416446 -0.000393410 0.005768917 0.004460091 -0.003534430 0.011510109 -0.006989885 -0.024791391 -0.000223497 -0.008322313 0.023897746 0.004717309 -0.005005230 0.002937100 -0.042442508 0.003760736 -0.001120868 0.001645398 -0.011314301 -0.002218607 0.002432129 -0.011257686 0.000848884 0.002802906 0.003254743 -0.004980177 -0.001722498 0.002863830 0.005620658 -0.000954277 -0.010616463 -0.000545352 0.003548071 0.000903027 -0.006207475 -0.001466621 0.004129750 0.014516178 -0.011455162 -0.007153535 0.008461564 0.010089898 -0.003451746 0.010229257 -0.013289122 0.003797501 -0.003841047 -0.005356524 -0.003346724 0.001568819 0.011850822 0.007189577 0.001068689 -0.004669749 0.005446251 0.002274141 0.003150429 -0.001824164 -0.003863576 -0.005081841 -0.006073196 0.000472305 0.001218516 -0.000374615 -0.006412210 -0.000477996 -0.000872325 0.006430683 0.000789783 0.006770822 -0.001618654 -0.005021932 0.007697019 -0.001715432 0.001545114 -0.003961267 -0.002944218 0.000892055 0.006662171 0.002708044 -0.004523051 -0.004200867 0.002484345 0.001529808 0.007537333 0.001844102 0.002004165 -0.006533151 -0.000379435 0.001954309 0.003205494 0.013696155 -0.011461122 0.044678782 0.009326517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.336340255058 -766.336353730684 -0.000013475626 -766.336353486706 0.000000243978 -766.336353783625 -0.000000296919 -766.336353793822 -0.000000010197 -766.336353796672 -0.000000002850 -766.336353797001 -0.000000000329 -766.336353796998 0.000000000003 -766.336353797 8 7.624909374696e+02 -4.119290102479e+03 1.423758782296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283814. IVT= 153864 IEndB= 153864 NGot= 2818572288 MDV= 2572985335 LenX= 2572985335 LenY= 2572940794 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.50660 0.24377 0.51107 0.25040 0.50850 0.27535 0.51221 0.26707 0.50185 0.21186 0.51596 0.25720 0.49128 0.18081 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.451035 -0.252358 -0.316136 -0.468297 -0.373821 -0.039404 0.163560 -0.473068 0.341666 0.365156 0.175936 -0.677576 -0.420612 -0.411738 -0.834911 -0.823794 -0.230831 0.214267 0.175711 0.180663 0.213189 0.216899 0.295402 0.302737 0.226262 0.217201 0.231136 0.233793 0.233452 0.220477 0.249629 0.238539 0.216151 0.220723 0.286286 0.226839 0.327907 0.00000 -1.02855832e+00 -1.61658267e-02 -1.15690752e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6143 -0.0411 -2.9406 3.9349 -116.9165 -93.3395 -103.6510 9.0987 -2.0804 0.1984 -12.2808 11.2962 0.9847 9.0987 -2.0804 0.1984 -251.9766 -15.5925 -1.7873 -9.8158 35.2302 27.0971 3.3544 -11.1549 -1.1135 -5.8412 -9285.0675 -1087.6895 -346.9715 179.0192 -88.6242 -6.2948 -11.4515 36.8989 -3.6323 -1294.0732 -1419.1122 -248.5352 -19.5569 -14.5106 -24.1485 0 -766.3363538 8.038E-9 7.463E-6 -9.1304932,8.3984206,0.7320726,6.764651,-1.5467305,0.1475206 C01 [X(C13H20N2O2)] -1.0285583 -0.0161658 -1.1569075 @ 0.000006928 0.000005425 -0.000005579 0.000009395 -0.000003111 -0.000013019 0.000022508 0.000004102 -0.000016466 -0.000000151 0.000012018 0.000024040 -0.000022101 -0.000019373 0.000026533 -0.000008011 0.000003065 -0.000000294 0.000005705 -0.000008269 -0.000005868 0.000000521 0.000005576 -0.000015733 0.000005014 0.000006379 -0.000003232 -0.000003689 -0.000004976 0.000002687 -0.000024290 -0.000008024 0.000005724 -0.000007447 0.000010241 -0.000000681 0.000001195 -0.000007123 -0.000001402 0.000002157 0.000006420 -0.000007725 0.000000758 -0.000000616 -0.000003249 0.000005849 -0.000000239 0.000010638 -0.000004802 -0.000005811 0.000001067 0.000010268 0.000001034 -0.000000681 -0.000001280 0.000009906 -0.000009355 -0.000000390 0.000001507 0.000000830 0.000000854 0.000005017 0.000005188 -0.000000485 0.000005251 0.000001989 0.000001964 -0.000006125 0.000011151 0.000001238 0.000001429 -0.000000360 0.000002550 0.000000158 -0.000002043 -0.000000164 -0.000001137 -0.000001718 0.000004207 -0.000004843 0.000000113 -0.000000850 0.000000104 -0.000002612 -0.000001876 -0.000005332 0.000002962 -0.000000458 0.000002300 -0.000003713 -0.000001070 -0.000002913 -0.000000280 0.000001287 -0.000001328 -0.000005957 -0.000006494 0.000002904 -0.000004800 0.000000110 -0.000000330 0.000005721 -0.000001440 -0.000000784 -0.000000690 0.000000519 -0.000003157 0.000000618 0.000001970 0.000000652 0.000006194 216.15129999999988 AuxInfo=1/0/N:15,16,12,17,13,14,5,8,9,10,6,11,7,3,4,1,2/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,12.3,13.3,17.1/rA:37OO1NNCCC3CC3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s4;s3;s7;s7;s2s4s8;s6;s9;s10;s9;s10;s13s14;s5;s5;s6;s8;s8;s3;s4;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000030328 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:15,16,12,17,13,14,5,8,9,10,6,11,7,3,4,1,2/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,12.3,13.3,17.1/rA:37OO1NNCCC3CC3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s4;s3;s7;s7;s2s4s8;s6;s9;s10;s9;s10;s13s14;s5;s5;s6;s8;s8;s3;s4;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1333.inp" -scrdir="/scratch/" chk=000030328-Freq.chk nprocshared=8 mem=21GB #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 000030328 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000021 0.038895 0.015893 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.230944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1166.7040599845 210 488 210 64 64 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:15,16,12,17,13,14,5,8,9,10,6,11,7,3,4,1,2/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,12.3,13.3,17.1/rA:37OO1NNCCC3CC3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s4;s3;s7;s7;s2s4s8;s6;s9;s10;s9;s10;s13s14;s5;s5;s6;s8;s8;s3;s4;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.284996 0.000000 3.772278 2.768459 0.000000 7.372059 2.347514 3.651542 0.000000 2.475882 4.108615 1.468727 4.918707 0.000000 1.478139 4.985999 2.486313 6.134466 1.547383 0.000000 8.684774 2.960964 4.926645 1.441480 6.263568 7.397725 0.000000 4.957677 2.449360 1.463863 2.465595 2.483655 3.831428 3.857805 0.000000 9.555639 4.069174 5.802162 2.451826 7.167922 8.215246 1.427197 4.808939 0.000000 9.290298 3.236319 5.631000 2.492858 6.919966 8.053462 1.424650 4.614147 2.490076 0.000000 6.176618 1.266558 2.448894 1.389165 3.777710 4.917144 2.528245 1.539992 3.608320 3.205015 0.000000 2.404685 5.573366 3.097192 6.479050 2.565966 1.528363 7.708077 4.391023 8.286904 8.561366 5.410760 0.000000 10.872083 5.090162 7.106591 3.743639 8.500002 9.510775 2.442622 6.147309 1.413714 2.851463 4.842920 9.587526 0.000000 10.640608 4.456043 6.965661 3.767034 8.293104 9.369276 2.433990 5.996911 2.835405 1.417847 4.550872 9.815808 2.442057 0.000000 9.275827 4.617272 5.677254 2.870081 6.970271 7.942812 2.562224 4.777585 1.519165 3.880290 3.932922 7.765212 2.548237 4.354484 0.000000 8.757502 3.032846 5.365308 2.968752 6.484918 7.651372 2.571753 4.407970 3.886312 1.514113 3.182689 8.412458 4.364904 2.540890 5.132766 0.000000 11.364536 5.250752 7.611529 4.258580 8.997802 10.029236 2.817800 6.650954 2.455757 2.466223 5.226984 10.281771 1.412074 1.410112 3.849045 3.846423 0.000000 2.764007 4.780311 2.111900 5.102593 1.107422 2.168168 6.518316 2.701780 7.316691 7.312860 4.182114 2.733178 8.700973 8.696681 6.946198 6.981864 9.315228 0.000000 2.628858 4.327357 2.166986 5.233624 1.124813 2.185286 6.549401 2.844772 7.608506 7.014604 4.075382 3.509489 8.902276 8.408293 7.587173 6.348350 9.256862 1.789551 0.000000 2.130294 4.676839 2.672625 6.213278 2.173123 1.115081 7.352714 4.095250 8.221946 7.871809 4.894291 2.174531 9.436140 9.131999 8.098098 7.409493 9.844505 3.079569 2.574767 0.000000 5.063922 2.961451 2.164852 2.917120 2.684439 4.182250 4.253778 1.122308 5.364549 4.777255 2.149744 5.009442 6.649064 6.194281 5.499369 4.276668 7.004137 2.861080 2.601195 4.468846 0.000000 5.300373 3.309930 2.127609 2.587990 2.914993 4.231803 4.013650 1.110605 4.713066 5.010911 2.195549 4.495452 6.114399 6.341943 4.377820 5.046696 6.812823 2.711381 3.452769 4.709026 1.787668 0.000000 4.068416 2.253846 1.031077 3.797357 2.112922 2.738702 4.884159 2.059710 5.830697 5.404454 2.442784 3.465716 7.031144 6.681931 5.898128 5.055412 7.400020 3.006656 2.556466 2.482415 2.667562 2.941247 0.000000 7.413937 3.216282 3.838573 1.023667 4.959765 6.243653 2.108324 2.537953 2.708144 3.283274 2.056654 6.477915 4.068633 4.464993 2.686381 3.798193 4.784382 4.916833 5.337713 6.497869 2.961868 2.223857 4.233093 0.000000 2.687999 6.344319 4.049723 7.434696 3.520500 2.177901 8.601278 5.411546 9.150015 9.417858 6.327401 1.103273 10.405641 10.630977 8.627905 9.261834 11.084238 3.773476 4.343265 2.483936 6.030352 5.569523 4.235054 7.490655 0.000000 2.603062 6.212967 3.574094 6.778664 2.854264 2.166949 8.079068 4.650132 8.599347 9.024236 5.843583 1.104807 9.948334 10.307116 7.945548 8.914207 10.727312 2.574498 3.782828 3.088686 5.200067 4.524059 4.178387 6.611639 1.789587 0.000000 3.372961 4.935482 2.739930 5.769555 2.769367 2.164566 6.917010 3.961057 7.389352 7.836738 4.775384 1.103209 8.660397 9.031552 6.827271 7.843878 9.403924 2.985003 3.835490 2.546366 4.778839 4.020084 3.065054 5.796326 1.802250 1.797500 0.000000 11.610150 6.014382 7.877819 4.619764 9.270803 10.228752 3.436224 6.961474 2.170547 3.947582 5.731535 10.169242 1.096119 3.436492 2.744207 5.460948 2.179110 9.411918 9.753561 10.187317 7.534036 6.814377 7.845005 4.806494 10.960793 10.490142 9.195602 0.000000 11.228450 5.047944 7.656329 4.655163 8.936435 10.000480 3.426541 6.727597 3.931555 2.168932 5.293286 10.556305 3.435353 1.096169 5.450650 2.725960 2.175081 9.408691 8.944678 9.689730 6.812013 7.176860 7.289161 5.395954 11.346576 11.094815 9.817132 4.342278 0.000000 9.217327 5.033754 5.732459 2.956971 6.889663 7.977126 2.958180 4.685408 2.195728 4.293266 4.115281 7.816677 3.253560 4.892458 1.109511 5.410974 4.489357 6.707873 7.475697 8.269512 5.292940 4.091102 6.123312 2.401510 8.751677 7.855103 6.960086 3.449405 5.968505 0.000000 8.419505 4.117079 4.905423 2.768753 6.209961 7.052914 2.839570 4.223967 2.181098 4.204172 3.487192 6.780883 3.320270 4.861554 1.105834 5.297631 4.521269 6.223391 6.926232 7.196348 5.105561 3.843368 5.119711 2.660182 7.601952 7.002197 5.805538 3.577319 5.937765 1.783242 0.000000 10.185864 5.573999 6.651808 3.955250 7.945803 8.833534 3.470265 5.834825 2.169815 4.657044 4.985103 8.530641 2.638489 4.854862 1.102590 6.020775 4.046306 7.901878 8.616051 8.978689 6.590257 5.398523 6.849564 3.777473 9.337242 8.698529 7.545331 2.372655 5.930390 1.777073 1.786923 0.000000 8.285671 3.167946 5.006945 2.759800 5.980750 7.279207 2.804093 3.895963 4.176625 2.177171 2.974083 8.103563 4.873009 3.359488 5.232501 1.106168 4.554993 6.371968 5.762076 7.168098 3.547003 4.482428 4.869232 3.394818 9.020284 8.501081 7.624413 5.948071 3.635234 5.291787 5.392082 6.211252 0.000000 9.658237 4.040958 6.391555 4.029579 7.450218 8.605785 3.464785 5.456089 4.643528 2.167411 4.277564 9.435757 4.852127 2.641248 5.999841 1.103138 4.041335 7.970404 7.217511 8.314998 5.221715 6.105581 6.035341 4.807844 10.264637 9.955682 8.895493 5.925672 2.376973 6.280403 6.265326 6.812083 1.790789 0.000000 8.103510 2.354836 4.831713 3.156757 5.955669 6.980631 2.993921 4.139533 4.321352 2.165647 2.905025 7.789268 4.886121 3.177477 5.462393 1.105374 4.431256 6.598146 5.814819 6.614970 4.091937 4.954890 4.346372 4.101141 8.563861 8.395321 7.244251 5.964579 3.333842 5.849392 5.412520 6.364934 1.774654 1.796242 0.000000 12.421530 6.256368 8.677027 5.354047 10.072256 11.075669 3.913289 7.741196 3.446575 3.454922 6.303442 11.312686 2.178285 2.176468 4.725121 4.716539 1.095499 10.405228 10.324270 10.854441 8.085538 7.904886 8.428115 5.861683 12.087845 11.777506 10.415277 2.511153 2.505592 5.376024 5.436110 4.729132 5.480353 4.720399 5.295739 0.000000 0.991936 6.275399 3.960081 7.450242 2.635008 2.029525 8.746178 5.034237 9.732865 9.219665 6.223123 3.277998 11.025790 10.581295 9.590376 8.535378 11.410458 3.057030 2.351470 2.400707 4.943301 5.508930 4.162241 7.548793 3.592641 3.525891 4.143810 11.830361 11.090919 9.522990 8.796418 10.552611 8.027875 9.365821 7.871168 12.463026 0.000000 C13H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:15,16,12,17,13,14,5,8,9,10,6,11,7,3,4,1,2/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,9.3,10.3,12.3,13.3,17.1/rA:37OO1NNCCC3CC3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s4;s3;s7;s7;s2s4s8;s6;s9;s10;s9;s10;s13s14;s5;s5;s6;s8;s8;s3;s4;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1524040 0.1615610 0.1486018 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= 10153 NPrTT= 51138 LenC2= 8740 LenP2D= 27837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.00D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -765.934632247283 -765.872402723471 0.062229523812 -766.176281194888 -0.303878471417 -766.138883087994 0.037398106894 -766.293645051795 -0.154761963800 -766.335624259085 -0.041979207291 -766.336175295279 -0.000551036194 -766.336352653788 -0.000177358509 -766.336359651069 -0.000006997281 -766.336344367059 0.000015284010 -766.336343166981 0.000001200077 -766.336345041623 -0.000001874642 -766.336345039096 0.000000002528 -766.336345063129 -0.000000024033 -766.336345067663 -0.000000004534 -766.336345067738 -0.000000000075 -766.336345067729 0.000000000009 -766.336345068 17 7.624909794578e+02 -4.119290187317e+03 1.423758802807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284166. IVT= 154216 IEndB= 154216 NGot= 2818572288 MDV= 2572984983 LenX= 2572984983 LenY= 2572940442 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140838. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 2.95D+02 9.72D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 7.03D+01 2.27D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 1.86D-01 4.65D-02. 111 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 3.08D-05 5.28D-04. 60 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 4.76D-09 1.18D-05. 3 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 5.31D-13 9.12D-08. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 4.83D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 509 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.237 -5.766 163.237 14.064 3.733 111.763 328.014 -14.507 295.724 30.727 23.875 206.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1600.400S Mon May 1 20:09:29 2017 -18.75211 -18.74584 -14.04518 -13.98211 -10.01248 -9.94887 -9.94674 -9.94138 -9.92296 -9.92127 -9.92028 -9.90673 -9.90546 -9.90404 -9.90345 -9.88505 -9.87073 -0.95906 -0.91883 -0.86592 -0.82787 -0.77872 -0.71557 -0.70169 -0.68635 -0.65250 -0.62928 -0.61617 -0.59160 -0.55701 -0.53921 -0.52576 -0.51446 -0.48710 -0.46208 -0.45129 -0.43489 -0.42283 -0.41983 -0.40472 -0.39883 -0.38388 -0.38225 -0.37391 -0.36468 -0.36280 -0.36226 -0.35384 -0.34318 -0.33515 -0.33117 -0.32253 -0.31571 -0.30816 -0.30720 -0.30288 -0.30188 -0.26975 -0.25529 -0.21945 -0.21648 -0.21250 -0.20845 -0.17134 -0.05122 -0.03444 -0.02191 0.03581 0.04601 0.07126 0.08767 0.09172 0.09415 0.10564 0.11070 0.11727 0.12694 0.12927 0.13442 0.13722 0.14007 0.14137 0.15031 0.15567 0.16420 0.16472 0.16797 0.16901 0.17488 0.17871 0.18681 0.19187 0.20177 0.21014 0.21242 0.22238 0.22377 0.23490 0.24002 0.24197 0.24508 0.25336 0.26480 0.27226 0.28963 0.29510 0.29725 0.30381 0.31199 0.31652 0.33169 0.33542 0.34686 0.35348 0.35775 0.36243 0.37220 0.37791 0.38147 0.38811 0.39146 0.39807 0.40951 0.41709 0.42157 0.42844 0.43094 0.44038 0.44309 0.44803 0.46573 0.47647 0.48170 0.50382 0.50826 0.53167 0.55333 0.56887 0.58271 0.60617 0.61622 0.62388 0.63269 0.64662 0.67965 0.68658 0.70193 0.73150 0.74090 0.77194 0.79496 0.80092 0.80536 0.83368 0.83630 0.85426 0.86607 0.87927 0.89940 0.91379 0.93370 0.94714 0.95454 0.97025 0.97741 0.99074 1.00972 1.02761 1.03590 1.05768 1.06880 1.07672 1.08441 1.09562 1.10382 1.12272 1.14367 1.14654 1.15533 1.16815 1.18456 1.19780 1.22540 1.25435 1.28188 1.29663 1.32776 1.33419 1.43852 1.48467 1.53513 1.67072 1.72354 22.30714 22.42859 22.49508 22.55128 22.58216 22.59377 22.61965 22.62584 22.64397 22.65235 22.68209 22.69177 22.79298 31.50591 31.51050 41.50218 41.56183 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.451028 -0.252388 -0.316137 -0.468346 -0.373741 -0.039443 0.163557 -0.473075 0.341729 0.365202 0.175984 -0.677556 -0.420665 -0.411769 -0.834946 -0.823731 -0.230828 0.214246 0.175693 0.180662 0.213189 0.216895 0.295403 0.302744 0.226260 0.217194 0.231130 0.233804 0.233457 0.220471 0.249624 0.238541 0.216130 0.220715 0.286269 0.226845 0.327907 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 O O N N C C C C C C C C C C C C C -0.123121 -0.252388 -0.020734 -0.165601 0.016199 0.141220 0.163557 -0.042991 0.341729 0.365202 0.175984 -0.002972 -0.186861 -0.178312 -0.126310 -0.100617 -0.003983 0.00000 -1.02453640e+00 3.84745750e-02 1.15992607e+00 2.17236599e+02 -5.76644217e+00 1.63237349e+02 1.40641692e+01 3.73330764e+00 1.11763085e+02 -12.9650 -6.2598 -5.5861 0.0001 0.0003 0.0005 15.3508 29.7506 39.1501 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1665 29.7194 39.0607 72.6955 80.8813 89.5256 119.9303 142.6405 144.5109 166.6170 181.3617 191.9375 205.8339 224.9674 260.4482 289.1934 307.5633 319.8353 325.4727 342.8771 403.5499 439.1940 463.4653 475.5583 512.6092 514.8766 523.1063 538.3329 588.7004 598.4860 675.9835 679.5423 717.7541 755.9246 779.1371 833.8663 842.5382 898.3403 905.4618 911.0045 928.7916 947.3062 977.4010 984.6500 986.3490 1039.2542 1044.4631 1046.0967 1052.3181 1068.5166 1093.4115 1098.8361 1142.1627 1163.3328 1178.2204 1194.4866 1199.8269 1229.0598 1239.9716 1246.6771 1260.5043 1280.0738 1291.1204 1331.0557 1367.8343 1370.5520 1376.4373 1396.3409 1397.0837 1398.6252 1436.8942 1448.8697 1456.8779 1459.7211 1462.1196 1465.7225 1470.1888 1473.4059 1477.7420 1484.0307 1486.1971 1495.5876 1604.0165 1606.2673 1632.5597 2805.7030 2830.7225 2921.7415 2957.2591 2959.4410 2977.9287 2995.0066 3013.5204 3039.0596 3059.1927 3087.8270 3090.3896 3095.3441 3107.5204 3123.0376 3132.8403 3157.9845 3422.1052 3507.7571 3541.9861 4.6817 2.8498 5.1062 4.4976 3.9129 4.1390 2.6783 2.2582 1.1232 2.6473 2.5909 1.4488 1.1754 2.6129 3.8004 3.5686 3.2062 1.8476 1.5426 2.8409 3.2660 2.7450 2.8600 3.5598 3.8847 3.1178 4.2520 3.7542 2.3947 1.6757 2.7571 1.8474 3.3484 4.4474 1.2229 4.1231 2.8404 1.3118 2.5938 1.9247 1.8342 2.7216 1.3506 1.9069 1.6266 1.7030 1.6570 2.3416 1.5972 1.9857 1.8073 1.7913 1.7745 2.6890 1.1641 2.4299 1.5959 1.3813 2.2396 1.3403 1.7219 2.3596 1.2185 1.3386 1.7056 2.2811 1.7298 1.5196 1.2415 1.2686 2.0565 1.6063 1.4251 1.1546 1.0515 1.0943 1.0827 1.0919 1.3801 1.0819 1.2776 1.5985 5.8480 6.6253 5.6000 1.0713 1.0710 1.0839 1.0839 1.0444 1.0365 1.0354 1.0872 1.0917 1.0970 1.0996 1.0980 1.0997 1.1003 1.0858 1.0920 1.0995 1.0740 1.0759 1.0657 0.0006 0.0015 0.0046 0.0140 0.0151 0.0195 0.0227 0.0271 0.0138 0.0433 0.0502 0.0314 0.0293 0.0779 0.1519 0.1758 0.1787 0.1114 0.0963 0.1968 0.3134 0.3120 0.3620 0.4743 0.6014 0.4870 0.6855 0.6410 0.4890 0.3536 0.7423 0.5026 1.0164 1.4973 0.4374 1.6891 1.1880 0.6237 1.2529 0.9411 0.9323 1.4390 0.7602 1.0893 0.9324 1.0837 1.0650 1.5098 1.0421 1.3358 1.2730 1.2743 1.3639 2.1441 0.9521 2.0427 1.3536 1.2293 2.0288 1.2273 1.6119 2.2781 1.1968 1.3973 1.8801 2.5245 1.9308 1.7457 1.4277 1.4621 2.5016 1.9867 1.7821 1.4495 1.3244 1.3851 1.3788 1.3966 1.7757 1.4038 1.6626 2.1066 8.8649 10.0714 8.7939 4.9687 5.0564 5.4514 5.5847 5.3891 5.4158 5.4718 5.8172 5.9407 6.0489 6.1772 6.1783 6.2078 6.2601 6.2394 6.3145 6.4604 7.4101 7.7995 7.8771 0.6534 0.7313 0.4164 3.4287 3.6416 0.8634 2.2866 4.8923 0.0248 4.6419 1.5349 1.8551 8.2521 0.5102 11.4308 11.4844 7.8090 40.8156 112.6198 0.8273 20.1321 1.5111 2.0586 35.2851 2.4376 0.4340 5.0506 8.6673 15.9832 71.2616 33.4160 30.5934 39.7189 3.6862 55.2116 1.6624 3.0667 0.1199 9.9392 29.6134 10.2944 6.2586 0.1749 7.4348 2.3915 4.9763 5.6760 6.1059 10.8913 90.9928 1.1692 28.7000 19.1134 71.3662 2.1186 5.9894 4.8228 16.4309 118.4592 12.9734 7.3812 24.6955 3.7221 10.9908 10.8359 44.0817 2.3248 46.7317 38.4182 4.8063 34.3848 205.0073 31.0974 45.8964 8.8896 18.3787 15.5088 6.8259 76.9316 10.8901 20.8347 88.7906 7.9187 4.2567 118.5075 141.8644 105.5376 56.9823 39.7628 43.5996 24.4503 17.9850 39.9554 18.8518 11.6294 21.3238 20.2700 36.4266 20.7060 0.2591 24.6004 32.2449 25.6145 14.8677 5.0169 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.19 -0.05 -0.03 -0.17 0.05 -0.01 -0.11 0.01 0.02 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