Gaussian 09 GINC-KIMIK2029 CBGUSER 000034584 EM64L-G09RevD.01 10-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 240.17269999999985 0 1 AuxInfo=1/0/N:17,19,18,16,15,7,8,10,11,9,14,5,13,6,12,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,13.3,15.3,18.1/rA:39OO1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s3s7;s3s8;s1s2s4;s4;s13;s13;s14;s14;s15;s16s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8582.inp" -scrdir="/scratch/" chk=000034584.chk nprocshared=4 mem=7GB #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 000034584 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 17 18 18 19 6 12 12 9 10 11 12 13 32 6 7 8 20 9 21 10 22 23 11 24 25 26 27 28 29 30 31 14 15 16 17 18 33 19 34 35 36 37 19 38 39 1.4227 1.3737 1.2249 1.4814 1.4791 1.4798 1.3814 1.4135 1.0164 1.5395 1.5388 1.5352 1.0949 1.5392 1.0983 1.537 1.0966 1.0961 1.5378 1.0963 1.0966 1.0975 1.0967 1.0973 1.0973 1.0972 1.0973 1.3866 1.3869 1.3948 1.4943 1.3949 1.0849 1.3948 1.0869 1.0956 1.0951 1.0949 1.3949 1.0861 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 9 9 10 12 12 13 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 22 5 5 5 11 11 24 3 3 3 6 6 26 3 3 3 7 7 28 3 3 3 8 8 30 1 1 2 4 4 14 13 13 16 13 13 18 14 14 19 14 14 14 35 35 36 15 15 19 16 16 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 12 10 11 11 13 32 32 7 8 20 8 20 20 5 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 2 4 4 14 15 15 16 17 17 18 33 33 19 34 34 35 36 37 36 37 37 19 38 38 18 39 39 116.4037 108.571 109.0208 108.8154 128.0057 114.7995 116.2897 108.6875 107.3694 111.32 107.4933 110.1194 111.7062 109.6044 110.3727 108.4604 109.3753 108.6984 110.3006 109.3676 109.9648 110.5187 109.8362 110.0554 107.0724 109.2284 110.2359 110.1044 109.9799 109.9887 107.2857 111.6269 108.5938 108.0502 109.622 112.7996 105.9131 111.8282 109.7696 109.6981 109.9201 109.9498 105.4805 111.9674 109.6905 109.6799 109.8747 109.9458 105.4785 123.1865 109.0709 127.7427 120.2771 118.5499 121.1729 119.4155 121.7364 118.8481 119.4102 122.6947 117.864 120.0049 120.9779 119.0172 111.7527 110.6864 110.461 106.9645 107.3619 109.4881 119.9976 120.034 119.9668 119.9989 120.0123 119.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 12 12 12 6 6 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 13 13 32 32 12 12 32 32 7 7 7 8 8 8 20 20 20 6 6 6 8 8 8 20 20 20 6 6 6 7 7 7 20 20 20 1 1 1 5 5 5 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 15 15 4 4 14 14 13 13 17 17 13 13 13 16 16 16 13 13 33 33 14 14 34 34 15 15 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 6 6 6 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 9 21 2 4 6 26 27 6 26 27 7 28 29 7 28 29 8 30 31 8 30 31 1 2 1 2 14 15 14 15 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 16 17 16 17 18 33 18 33 19 34 19 34 35 36 37 35 36 37 19 38 19 38 18 39 18 39 16 39 16 39 -179.2031 60.2706 -60.6695 -0.0007 179.9668 -61.6045 177.4303 62.9811 56.801 -64.1642 -178.6135 58.8677 -63.4067 -178.8701 -59.6675 178.058 62.5946 -60.3151 177.4295 62.0236 57.937 -64.3185 -179.7244 179.9993 -0.0351 -11.399 168.5666 149.9261 -29.9961 -18.5311 161.5467 -65.7178 55.4126 175.8961 178.2877 -60.5819 59.9016 55.7357 176.8661 -62.6504 -58.0855 -178.7749 63.2253 57.829 -62.8604 179.1399 179.729 59.0397 -58.9601 57.299 -63.6493 178.1756 -59.4818 179.57 61.3949 179.6115 58.6632 -59.5119 124.2764 -115.3591 2.391 3.613 123.9775 -118.2724 -115.8875 4.477 122.2271 1.0722 123.2605 -121.0459 121.8399 -115.9718 -0.2781 -120.5187 1.6696 117.3632 2.027 124.1772 -120.1599 123.1311 -114.7187 0.9442 -118.9202 3.2301 118.8929 -179.9355 0.0863 -0.0154 -179.9936 179.9369 -2.1356 0.0154 177.9429 0.0193 -179.919 179.9981 0.0598 -175.2117 -56.1032 65.3297 4.81 123.9185 -114.6486 -0.0193 179.5305 -178.0464 1.5033 -0.0234 -179.888 179.9161 0.0514 0.0234 179.888 -179.5267 0.338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10366 LenP2D= 33296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.73D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00364 0.00570 0.00645 0.00670 0.01404 0.01633 0.01660 0.01815 0.02057 0.02107 0.02153 0.02157 0.02163 0.02171 0.02191 0.02217 0.02230 0.02294 0.02388 0.02610 0.03510 0.03687 0.04111 0.04351 0.04560 0.04804 0.04895 0.05128 0.05295 0.05615 0.05690 0.06641 0.06832 0.07001 0.07055 0.07247 0.07568 0.07652 0.07751 0.08056 0.08264 0.08603 0.08702 0.09291 0.09383 0.09456 0.10021 0.11489 0.13106 0.14513 0.15295 0.15851 0.16001 0.16002 0.16006 0.16022 0.16062 0.16150 0.17899 0.18538 0.21923 0.22493 0.23329 0.24094 0.24509 0.25059 0.25219 0.25476 0.25609 0.26404 0.26824 0.27469 0.27770 0.29681 0.32688 0.32995 0.33264 0.33451 0.33860 0.33980 0.33985 0.33989 0.34002 0.34012 0.34059 0.34092 0.34103 0.34129 0.34169 0.34200 0.34259 0.34337 0.34700 0.34948 0.35204 0.35265 0.35427 0.37367 0.39364 0.42677 0.42783 0.44954 0.45871 0.46545 0.46797 0.48690 0.49145 0.50717 0.55247 0.91879 RFO step: Lambda=-9.11095483D-08. 1 2 0.00080886 0.00000087 0.00000053 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.82578 2.66519 2.37503 2.81729 2.82771 2.82538 2.61905 2.69071 1.93019 2.91348 2.93493 2.94073 2.08669 2.96396 2.08901 2.97263 2.09072 2.08626 2.97781 2.09206 2.09006 2.08498 2.08843 2.08798 2.08808 2.08761 2.08837 2.70377 2.68150 2.67130 2.87282 2.66539 2.06336 2.67100 2.07259 2.08299 2.09574 2.09548 2.66870 2.07040 2.06946 2.00975 1.90982 1.90826 1.90797 2.23722 1.99490 2.05104 1.92343 1.86959 1.90933 1.90803 1.92594 1.92676 1.86923 1.94883 1.87010 1.89346 1.94120 1.94022 1.88766 1.90476 1.91490 1.93993 1.94031 1.87615 1.88768 1.92383 1.90366 1.93776 1.94111 1.86985 1.94479 1.90319 1.89267 1.93139 1.90997 1.88029 1.94394 1.87851 1.87981 1.93901 1.94323 1.87623 1.94143 1.88192 1.88326 1.93943 1.93922 1.87585 2.16765 1.87788 2.23765 2.04772 2.13072 2.10475 2.06280 2.11577 2.10461 2.08903 2.08236 2.11180 2.12367 2.07003 2.08948 1.92958 1.95913 1.95766 1.86604 1.86715 1.87941 2.10490 2.08001 2.09828 2.08122 2.09729 2.10468 -2.84285 1.36987 -0.75850 0.00394 -3.14139 -1.06719 3.07897 1.03605 1.02202 -1.11501 3.12526 1.03900 -1.09042 -3.10866 -1.05038 3.10338 1.08514 -1.03115 3.12140 1.10010 1.05919 -1.07144 -3.09274 -3.13691 0.00075 -0.00449 3.13316 -3.14147 0.00016 0.00955 -3.13200 -1.10912 0.99690 3.13607 3.10002 -1.07715 1.06202 1.01134 3.11736 -1.02666 -1.01935 -3.13195 1.09978 1.03106 -1.08154 -3.13300 -3.12990 1.04069 -1.01077 1.06259 -1.05884 -3.10720 -1.02140 3.14036 1.09200 3.14005 1.01862 -1.02973 2.09819 -2.06427 0.00514 0.04222 2.16295 -2.05082 -2.09754 0.02318 2.09260 0.00058 2.09459 -2.09794 2.09121 -2.09797 -0.00732 -2.10276 -0.00875 2.08191 -0.01875 2.07817 -2.11723 2.09406 -2.09220 -0.00442 -2.10875 -0.01182 2.07596 -3.14110 0.00189 0.00046 -3.13974 -3.14154 0.00052 0.00009 -3.14103 -0.00050 3.14134 3.13971 -0.00164 -3.13747 -1.05553 1.06333 0.00555 2.08750 -2.07683 -0.00062 3.14152 3.14050 -0.00054 -0.00002 -3.14153 3.14133 -0.00019 0.00058 -3.14108 -3.14157 -0.00005 -0.00002 0.00005 0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00008 -0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00001 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0.00052 0.00033 0.00006 0.00006 0.00010 0.00008 0.00008 0.00011 0.00002 0.00002 -0.00002 -0.00004 -0.00004 -0.00008 0.00016 0.00019 0.00013 0.00020 0.00023 0.00018 0.00035 0.00016 0.00010 -0.00009 -0.00048 -0.00036 -0.00022 -0.00010 0.00008 0.00009 -0.00012 0.00004 0.00004 -0.00016 0.00003 0.00004 -0.00017 -0.00003 0.00000 -0.00005 0.00001 0.00005 0.00000 -0.00004 -0.00001 -0.00006 0.00021 0.00024 0.00015 0.00015 0.00017 0.00008 0.00024 0.00027 0.00018 0.00003 0.00004 -0.00006 -0.00011 -0.00010 -0.00020 0.00008 0.00009 -0.00001 -0.00007 0.00003 -0.00011 -0.00005 0.00005 -0.00009 -0.00015 -0.00005 -0.00019 -0.00022 -0.00013 -0.00029 -0.00018 -0.00008 -0.00025 -0.00029 -0.00019 -0.00036 0.00022 0.00006 0.00010 -0.00006 -0.00025 -0.00018 -0.00013 -0.00005 -0.00006 0.00007 0.00010 0.00023 -0.00141 -0.00144 -0.00128 -0.00157 -0.00161 -0.00145 0.00011 0.00026 0.00003 0.00018 0.00004 -0.00002 -0.00009 -0.00016 -0.00006 0.00000 -0.00022 -0.00015 -0.00039 0.00006 0.00004 -0.00005 0.00007 0.00012 -0.00008 0.00001 0.00000 0.00015 0.00002 -0.00007 0.00000 0.00012 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00004 -0.00002 -0.00003 0.00008 0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00005 -0.00002 0.00001 0.00000 0.00019 0.00006 0.00005 -0.00002 0.00017 -0.00009 -0.00008 0.00002 0.00004 -0.00013 0.00005 -0.00002 0.00004 0.00020 -0.00005 0.00018 -0.00013 -0.00004 -0.00014 0.00000 0.00003 0.00007 -0.00010 -0.00005 0.00005 0.00004 0.00008 0.00004 -0.00005 -0.00013 0.00002 0.00005 -0.00003 0.00008 -0.00007 -0.00008 0.00006 -0.00006 0.00003 0.00003 -0.00004 -0.00006 0.00012 -0.00009 0.00004 0.00005 -0.00006 -0.00002 0.00009 -0.00008 0.00001 0.00007 -0.00014 0.00014 0.00000 -0.00004 0.00001 0.00003 -0.00001 -0.00010 0.00010 0.00004 -0.00007 0.00004 0.00002 -0.00023 0.00029 0.00023 -0.00033 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00028 0.00035 0.00044 0.00076 0.00073 0.00007 0.00015 0.00005 0.00012 0.00019 0.00010 0.00008 0.00015 -0.00002 -0.00001 0.00006 -0.00010 0.00012 0.00023 0.00008 0.00021 0.00032 0.00016 0.00076 0.00073 0.00065 0.00061 -0.00150 -0.00140 -0.00138 -0.00129 0.00018 0.00016 -0.00014 0.00008 0.00007 -0.00023 0.00008 0.00006 -0.00023 -0.00003 0.00008 -0.00005 0.00007 0.00017 0.00005 0.00013 0.00024 0.00012 0.00020 0.00019 0.00009 0.00012 0.00011 0.00001 0.00009 0.00008 -0.00002 -0.00004 -0.00010 -0.00012 -0.00018 -0.00024 -0.00025 0.00006 0.00000 -0.00002 -0.00009 -0.00013 -0.00005 -0.00012 -0.00015 -0.00007 -0.00015 -0.00018 -0.00011 -0.00023 -0.00028 -0.00022 -0.00014 -0.00019 -0.00012 -0.00023 -0.00028 -0.00022 0.00025 -0.00017 0.00015 -0.00026 -0.00028 -0.00009 -0.00018 0.00001 -0.00005 -0.00005 0.00036 0.00036 -0.00254 -0.00239 -0.00233 -0.00297 -0.00282 -0.00275 0.00011 0.00008 -0.00008 -0.00011 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 2.82538 2.66525 2.37507 2.81725 2.82778 2.82550 2.61897 2.69072 1.93019 2.91362 2.93495 2.94066 2.08669 2.96408 2.08900 2.97267 2.09071 2.08624 2.97782 2.09204 2.09006 2.08499 2.08844 2.08797 2.08804 2.08759 2.08834 2.70385 2.68153 2.67131 2.87278 2.66538 2.06336 2.67100 2.07259 2.08298 2.09569 2.09554 2.66868 2.07041 2.06945 2.00994 1.90988 1.90832 1.90795 2.23739 1.99481 2.05095 1.92346 1.86964 1.90920 1.90808 1.92592 1.92680 1.86943 1.94878 1.87028 1.89333 1.94116 1.94008 1.88766 1.90478 1.91497 1.93983 1.94026 1.87620 1.88771 1.92392 1.90370 1.93770 1.94099 1.86987 1.94484 1.90316 1.89275 1.93132 1.90989 1.88035 1.94388 1.87853 1.87984 1.93897 1.94317 1.87635 1.94134 1.88196 1.88330 1.93937 1.93920 1.87594 2.16757 1.87789 2.23772 2.04758 2.13086 2.10474 2.06277 2.11578 2.10464 2.08902 2.08226 2.11190 2.12371 2.06995 2.08952 1.92959 1.95890 1.95795 1.86627 1.86682 1.87943 2.10493 2.07999 2.09826 2.08120 2.09733 2.10466 -2.84256 1.37022 -0.75806 0.00470 -3.14067 -1.06711 3.07912 1.03611 1.02214 -1.11482 3.12535 1.03908 -1.09027 -3.10868 -1.05039 3.10345 1.08503 -1.03103 3.12163 1.10018 1.05940 -1.07112 -3.09258 -3.13615 0.00147 -0.00384 3.13378 3.14022 -0.00124 0.00817 -3.13329 -1.10894 0.99706 3.13594 3.10010 -1.07709 1.06179 1.01142 3.11742 -1.02689 -1.01937 -3.13187 1.09974 1.03113 -1.08137 -3.13295 -3.12976 1.04092 -1.01065 1.06279 -1.05865 -3.10711 -1.02128 3.14047 1.09202 3.14014 1.01870 -1.02975 2.09815 -2.06437 0.00503 0.04204 2.16271 -2.05108 -2.09749 0.02318 2.09258 0.00049 2.09447 -2.09799 2.09109 -2.09812 -0.00739 -2.10290 -0.00893 2.08180 -0.01899 2.07789 -2.11745 2.09392 -2.09238 -0.00454 -2.10898 -0.01210 2.07574 -3.14085 0.00172 0.00061 -3.14000 3.14137 0.00043 -0.00009 -3.14103 -0.00055 3.14130 3.14006 -0.00128 -3.14002 -1.05792 1.06100 0.00258 2.08468 -2.07959 -0.00052 -3.14158 3.14041 -0.00065 -0.00003 -3.14155 3.14131 -0.00021 0.00058 -3.14109 -3.14155 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.004464 0.000809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.108308e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 17 18 18 19 6 12 12 9 10 11 12 13 32 6 7 8 20 9 21 10 22 23 11 24 25 26 27 28 29 30 31 14 15 16 17 18 33 19 34 35 36 37 19 38 39 1.4953 1.4104 1.2568 1.4908 1.4964 1.4951 1.3859 1.4239 1.0214 1.5417 1.5531 1.5562 1.1042 1.5685 1.1055 1.5731 1.1064 1.104 1.5758 1.1071 1.106 1.1033 1.1051 1.1049 1.105 1.1047 1.1051 1.4308 1.419 1.4136 1.5202 1.4105 1.0919 1.4134 1.0968 1.1023 1.109 1.1089 1.4122 1.0956 1.0951 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 9 9 10 12 12 13 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 22 5 5 5 11 11 24 3 3 3 6 6 26 3 3 3 7 7 28 3 3 3 8 8 30 1 1 2 4 4 14 13 13 16 13 13 18 14 14 19 14 14 14 35 35 36 15 15 19 16 16 18 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 12 10 11 11 13 32 32 7 8 20 8 20 20 5 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 2 4 4 14 15 15 16 17 17 18 33 33 19 34 34 35 36 37 36 37 37 19 38 38 18 39 39 115.1501 109.4249 109.3355 109.3186 128.183 114.2993 117.5157 110.2046 107.1197 109.3967 109.3223 110.3482 110.395 107.099 111.6598 107.1487 108.4875 111.2227 111.1663 108.1548 109.1345 109.7155 111.1499 111.1718 107.4955 108.1558 110.2276 109.0715 111.0252 111.2177 107.1348 111.4283 109.0448 108.4421 110.6604 109.4332 107.7328 111.3795 107.6306 107.7052 111.0971 111.3391 107.4999 111.2355 107.8261 107.9026 111.1212 111.1093 107.4781 124.1974 107.5946 128.2077 117.3259 122.0811 120.593 118.1898 121.2249 120.5852 119.6927 119.3103 120.997 121.6775 118.6039 119.7186 110.5567 112.2499 112.1656 106.9161 106.9798 107.6824 120.6019 119.1755 120.2225 119.245 120.1658 120.5892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 12 6 6 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 13 13 32 32 12 12 32 32 7 7 7 8 8 8 20 20 20 6 6 6 8 8 8 20 20 20 6 6 6 7 7 7 20 20 20 1 1 1 5 5 5 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 15 15 4 4 14 14 13 13 17 17 13 13 13 16 16 16 13 13 33 33 14 14 34 34 15 15 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 6 6 6 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 9 21 2 4 6 26 27 6 26 27 7 28 29 7 28 29 8 30 31 8 30 31 1 2 1 2 14 15 14 15 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 16 17 16 17 18 33 18 33 19 34 19 34 35 36 37 35 36 37 19 38 19 38 18 39 18 39 16 39 16 -162.8832 78.4879 -43.4586 0.2256 -179.9886 -61.1452 176.412 59.3615 58.5572 -63.8856 179.064 59.5302 -62.4764 -178.1134 -60.1826 177.8108 62.1738 -59.0807 178.8431 63.0311 60.6872 -61.389 -177.201 -179.7318 0.0428 -0.2575 179.517 180.0069 0.0091 0.5472 -179.4506 -63.5476 57.1183 179.6837 177.6179 -61.7162 60.8492 57.9456 178.6115 -58.8231 -58.4042 -179.4475 63.0129 59.0755 -61.9678 -179.5074 -179.3298 59.6269 -57.9127 60.8819 -60.6672 -178.0292 -58.5217 179.9292 62.5672 179.9118 58.3627 -58.9993 120.2175 -118.2741 0.2948 2.4193 123.9277 -117.5035 -120.1803 1.328 119.8969 0.0333 120.0113 -120.2032 119.8173 -120.2047 -0.4192 -120.479 -0.5011 119.2844 -1.0745 119.0706 -121.3084 119.9809 -119.874 -0.253 -120.8224 -0.6773 118.9437 -179.9717 0.1085 0.0261 -179.8937 180.0031 0.0297 0.0053 -179.968 -0.0284 179.9858 179.8919 -0.0939 -179.764 -60.4773 60.9242 0.3181 119.6048 -118.9937 -0.0356 -180.004 179.9372 -0.0312 -0.0009 -179.9966 179.9847 -0.0109 0.0335 -179.9709 -179.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 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208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13222 0.85944 0.93624 0.89009 0.99440 1.21700 1.26784 0.16391 0.39143 0.44489 1.13244 0.85924 0.96971 0.84458 1.29594 1.05807 1.06099 0.40551 0.24140 0.35782 1.15947 0.83067 0.84312 0.74331 0.90680 1.13743 0.95198 0.02728 0.30844 0.07726 1.15905 0.83120 0.81825 0.73336 0.97356 1.01608 1.16118 0.11996 0.22088 0.44273 1.17428 0.81407 0.72254 0.57113 0.85902 0.89822 0.87782 0.03309 0.18550 0.05012 1.17438 0.81400 0.74425 0.54778 0.74551 0.89295 0.93725 -0.04515 0.04494 0.15034 1.17423 0.81421 0.72209 0.61455 0.93074 0.88703 0.86625 0.25079 0.14016 0.08715 1.17425 0.81419 0.72302 0.61411 0.88546 0.88419 0.91232 0.15735 0.11342 0.21206 1.17429 0.81411 0.73364 0.60541 0.83649 0.90403 0.91590 0.12266 0.17128 0.22553 1.17428 0.81417 0.73106 0.60368 0.95393 0.82972 0.86801 0.25946 0.10823 0.12751 1.17428 0.81418 0.73142 0.60033 0.87965 0.89694 0.87478 0.15509 0.16912 0.17222 1.17439 0.81426 0.79736 0.13130 0.84308 0.85580 0.81591 0.14050 0.10314 0.13908 1.17430 0.81393 0.76377 0.29217 0.82499 0.95642 0.83544 -0.09573 -0.09967 0.19342 1.17428 0.81393 0.75372 0.34425 0.93062 0.90274 0.79790 -0.11992 -0.10123 0.21225 1.17430 0.81403 0.75349 0.51505 0.95266 0.92740 0.77209 0.10816 0.09745 0.23370 1.17436 0.81403 0.75374 0.52540 0.92754 0.93484 0.77121 0.11554 0.14015 0.25006 1.17414 0.81428 0.72310 0.72470 0.94244 0.88699 0.92758 0.29117 0.15080 0.21080 1.17437 0.81410 0.75477 0.52267 0.92152 0.94506 0.75974 -0.02768 0.14324 0.24567 1.17437 0.81413 0.75468 0.50723 0.94182 0.92127 0.76705 0.13362 -0.01224 0.24437 0.52062 0.23836 0.52199 0.22383 0.51985 0.26295 0.51857 0.24224 0.51990 0.25389 0.51905 0.25790 0.51812 0.22512 0.51682 0.22779 0.52124 0.24503 0.52171 0.24389 0.52119 0.24804 0.52111 0.24203 0.49507 0.16675 0.51451 0.20592 0.52095 0.24075 0.51355 0.24203 0.51206 0.25106 0.51380 0.25747 0.52035 0.24641 0.52073 0.24781 0.1617 3.6305 -0.2514 3.6428 -99.8960 -111.3455 -115.5773 2.0965 4.5941 0.0330 9.0436 -2.4059 -6.6377 2.0965 4.5941 0.0330 -46.4614 -2.4808 3.6422 -45.5055 28.6167 14.5528 12.4828 2.9235 1.4278 -14.1995 -7603.0568 -1032.6706 -465.3006 103.0042 31.9296 59.0747 -0.1249 -6.0061 1.3115 -1495.1553 -1518.1920 -265.7569 -38.5797 32.6711 -0.1341 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 0 240.17269999999985 AuxInfo=1/0/N:17,19,18,16,15,7,8,10,11,9,14,5,13,6,12,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,13.3,15.3,18.1/rA:39OO1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s3s7;s3s8;s1s2s4;s4;s13;s13;s14;s14;s15;s16s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358219 0.000000 3.591825 4.708699 0.000000 2.256470 2.378056 5.600014 0.000000 2.443096 4.243398 2.603764 4.672657 0.000000 1.495337 2.770113 2.528093 3.637195 1.541747 0.000000 2.941189 5.071215 2.535693 5.000087 1.553100 2.538325 0.000000 3.801737 5.126426 2.534801 6.034660 1.556168 2.492219 2.536373 0.000000 2.535239 3.233702 1.490848 4.366668 2.524013 1.568460 2.935330 2.926426 0.000000 3.568495 5.285874 1.496360 5.536643 2.531615 2.948872 1.573050 2.945978 2.438350 0.000000 4.287899 5.347927 1.495126 6.462025 2.536335 2.919081 2.942336 1.575791 2.435995 2.440236 0.000000 1.410357 1.256812 4.530676 1.385942 3.726891 2.453104 4.326001 4.918748 3.187522 4.748228 5.284145 0.000000 3.649466 3.046340 6.872384 1.423862 6.068722 4.950330 6.415843 7.385729 5.564305 6.878365 7.768233 2.527453 0.000000 4.648068 4.450793 7.918000 2.438212 7.009606 6.070554 7.159130 8.431593 6.718424 7.707684 8.869020 3.768351 1.430775 0.000000 4.396899 2.954430 7.337111 2.487390 6.751129 5.442840 7.289245 7.894144 5.911468 7.606745 8.177946 3.036369 1.418990 2.475316 0.000000 5.976466 5.424776 9.190132 3.725460 8.365515 7.350988 8.556488 9.751871 7.934917 9.049416 10.156138 4.960143 2.440538 1.413593 2.820829 0.000000 4.690197 5.217399 7.908816 2.872700 6.831897 6.184922 6.732712 8.350617 6.911195 7.417267 8.867484 4.239649 2.571645 1.520229 3.873957 2.548771 0.000000 5.789967 4.308934 8.703848 3.764632 8.155335 6.852482 8.665559 9.299587 7.277328 8.966251 9.569050 4.443838 2.446581 2.845842 1.410464 2.437719 4.366031 0.000000 6.468790 5.385647 9.552044 4.255587 8.881576 7.701005 9.236760 10.151750 8.192218 9.622583 10.482665 5.247919 2.832327 2.468705 2.451891 1.413431 3.858650 1.412214 0.000000 2.657290 4.495835 3.707928 4.666008 1.104230 2.174189 2.196389 2.199693 3.490458 3.506044 3.511039 3.881575 6.029724 6.878667 6.781150 8.230186 6.626330 8.152106 8.803575 0.000000 2.105436 2.494333 3.276987 3.877434 2.198393 1.105455 3.511726 2.746030 2.221308 3.952616 3.328212 2.578285 5.044249 6.274612 5.313323 7.465132 6.578685 6.693082 7.660134 2.522951 0.000000 3.928936 6.098636 3.282522 5.943957 2.182342 3.493467 1.106360 2.777482 3.935203 2.225847 3.341882 5.335471 7.360576 8.018395 8.289509 9.428673 7.459218 9.657975 10.177144 2.521662 4.351556 0.000000 2.599904 4.902100 3.285300 4.336948 2.188105 2.801903 1.104003 3.499243 3.346286 2.224354 3.945113 3.944880 5.724494 6.312171 6.742942 7.719132 5.753637 8.071847 8.508196 2.518462 3.815111 1.782485 0.000000 4.093208 5.001873 3.282082 6.200712 2.199674 2.734206 3.505487 1.107068 3.332073 3.949121 2.227218 5.000047 7.469470 8.599730 7.827444 9.859664 8.663834 9.205751 10.143598 2.534209 2.521646 3.788530 4.354401 0.000000 4.613363 6.142997 3.288764 6.843145 2.183961 3.459157 2.782268 1.106014 3.931709 3.356912 2.228878 5.829023 8.225191 9.180467 8.828536 10.532896 8.957791 10.233278 11.019277 2.519990 3.751905 2.564335 3.785042 1.780548 0.000000 3.264177 3.203570 2.124482 4.860732 3.297695 2.213265 3.954854 3.342955 1.103322 3.395944 2.699265 3.568986 5.907431 7.178823 5.995971 8.293923 7.570655 7.312767 8.368338 4.196471 2.357019 4.894332 4.425673 3.450613 4.412343 0.000000 2.512240 3.123560 2.118114 3.918992 3.242281 2.198827 3.286233 3.921177 1.105148 2.655062 3.391419 2.947719 5.028246 6.109136 5.421050 7.291980 6.307779 6.737668 7.577823 4.136067 2.945086 4.356597 3.389950 4.397259 4.861550 1.783658 0.000000 3.586219 5.223829 2.112216 5.220178 3.284496 3.346467 2.224088 3.951061 2.670471 1.104913 3.387843 4.610791 6.475838 7.213618 7.243779 8.517376 6.901356 8.544121 9.122201 4.191754 4.410441 2.968879 2.369510 4.889906 4.431867 3.652399 2.407754 0.000000 4.646329 6.367240 2.113224 6.620088 3.288218 3.951490 2.227201 3.338189 3.385816 1.104964 2.669690 5.850806 7.962890 8.748276 8.706880 10.095253 8.377435 10.060839 10.699470 4.200983 4.891205 2.374330 2.964942 4.404029 3.456324 4.215727 3.648582 1.782142 0.000000 5.209582 6.417664 2.113542 7.401134 3.282500 3.925221 3.320225 2.226675 3.384954 2.664383 1.104716 6.286943 8.733701 9.774543 9.204627 11.086701 9.668929 10.596130 11.470770 4.194490 4.403087 3.422262 4.385929 2.968588 2.374178 3.686704 4.211587 3.650539 2.414731 0.000000 4.764373 5.343950 2.114831 6.821426 3.298328 3.312259 3.953808 2.226823 2.676707 3.390370 1.105116 5.536403 8.035915 9.241560 8.258584 10.459486 9.407729 9.616760 10.642171 4.206554 3.421180 4.420021 4.894702 2.370994 2.964960 2.465564 3.678532 4.206573 3.652345 1.781857 0.000000 2.270547 3.218014 5.614963 1.021414 4.503975 3.764698 4.595894 5.984785 4.575251 5.282312 6.491891 2.032040 2.101063 2.578564 3.385801 3.984784 2.420418 4.546703 4.794337 4.417833 4.202870 5.449088 3.772913 6.285763 6.671236 5.259034 4.124627 4.938624 6.315284 7.343325 7.005050 0.000000 4.139915 2.220797 6.788209 2.721659 6.342054 4.930524 7.030363 7.328376 5.314194 7.254953 7.544755 2.730465 2.173177 3.458331 1.091884 3.912639 4.743145 2.183544 3.445881 6.453707 4.662735 8.058329 6.639091 7.172832 8.319528 5.234715 4.932919 6.984893 8.351648 8.602169 7.507432 3.731911 0.000000 6.809741 6.462742 10.032161 4.599845 9.151385 8.234744 9.235567 10.588708 8.839619 9.772930 11.023844 5.905276 3.432490 2.164633 3.917595 1.096766 2.734152 3.432200 2.176622 8.970534 8.408527 10.050820 8.327657 10.745523 11.315689 9.265063 8.167290 9.199299 10.785920 11.917925 11.388466 4.677734 5.009394 0.000000 5.779873 6.278627 8.950695 3.959306 7.868815 7.275210 7.697845 9.400930 7.987700 8.390904 9.928461 5.334196 3.479197 2.168614 4.643821 2.633040 1.102270 4.858523 4.045266 7.626010 7.673857 8.367529 6.679493 9.730346 9.968731 8.656538 7.352220 7.832278 9.314014 10.702945 10.491872 3.514067 5.606229 2.352238 0.000000 4.392658 5.192875 7.747295 2.878775 6.336600 5.861033 6.317710 7.866150 6.800470 7.211144 8.559032 4.135176 2.916381 2.194946 4.255703 3.292591 1.109020 4.898219 4.522426 5.975849 6.215531 6.951153 5.349811 8.148798 8.393092 7.502553 6.352402 6.838739 8.154413 9.350953 9.141825 2.256142 5.010035 3.507306 1.776602 0.000000 4.404158 5.197345 7.304018 2.885093 6.471446 5.871676 6.159541 7.990003 6.423115 6.709964 8.370129 4.141668 2.917947 2.193794 4.255277 3.288037 1.108882 4.895059 4.517669 6.403140 6.429782 6.894693 5.146202 8.425900 8.583293 7.161974 5.726499 6.091029 7.625513 9.103554 8.966558 2.272768 5.010983 3.501584 1.777222 1.790700 0.000000 6.508615 4.727065 9.219005 4.649925 8.798601 7.421229 9.406889 9.828618 7.758305 9.627304 10.036094 5.113293 3.435396 3.941432 2.167120 3.434697 5.461633 1.095609 2.179985 8.834477 7.149279 10.423336 8.895796 9.648405 10.806228 7.644506 7.262068 9.235687 10.720324 11.085883 9.969320 5.509476 2.506956 4.342982 5.934311 5.973722 5.970300 0.000000 7.561856 6.400093 10.610514 5.350561 9.972558 8.779530 10.328902 11.231081 9.242171 10.696163 11.548708 6.327156 3.927425 3.456066 3.445905 2.180063 4.728324 2.183486 1.095111 9.885110 8.709561 11.267772 9.591389 11.199848 12.105024 9.378382 8.612338 10.172283 11.769822 12.541522 11.680038 5.869799 4.355194 2.507448 4.718935 5.416439 5.410666 2.520981 0.000000 1.0630127 0.1546822 0.1441392 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= 221 221 221 221 221 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10281 LenP2D= 32890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.90D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 222 222 222 222 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.038641681192 -842.024767156740 0.013874524452 -842.305544988737 -0.280777831997 -842.303971713433 0.001573275305 -842.416179160066 -0.112207446633 -842.434968506936 -0.018789346870 -842.435633812784 -0.000665305848 -842.435765397803 -0.000131585020 -842.435769282599 -0.000003884796 -842.435751160931 0.000018121669 -842.435751641012 -0.000000480082 -842.435751629009 0.000000012004 -842.435751941061 -0.000000312052 -842.435751970630 -0.000000029569 -842.435751972235 -0.000000001605 -842.435751972375 -0.000000000140 -842.435751972384 -0.000000000009 -842.435751972 17 8.394916745347e+02 -4.852270658224e+03 1.725868739258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.36265808e-02 1.42835984e+00 -9.89188799e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013941965 0.037003618 -0.015565455 -0.003021295 -0.043481887 0.020867428 0.002110495 -0.006548694 -0.003363588 0.000514208 0.017777675 -0.001392650 -0.001706650 -0.002741607 -0.009953282 0.018512930 -0.004544282 0.013902450 -0.003730564 0.013904857 -0.002201505 0.000619134 0.007987098 0.010744291 0.012028788 -0.017035365 0.000865519 0.003677318 -0.003928494 -0.011765467 0.008665311 -0.009602616 -0.000402219 -0.013658891 0.020356239 -0.011710791 0.028139481 -0.010932755 0.003669873 -0.016366809 0.022972120 0.001432055 -0.004900584 -0.025322646 -0.004704096 -0.007411817 -0.004262068 -0.001538711 0.001549756 0.005184751 0.002195203 -0.001537264 -0.008278187 -0.000237018 -0.014680803 -0.005378894 0.000198347 -0.002547172 0.003309196 0.004289680 -0.001428743 -0.002020395 0.006731312 0.003677679 0.005964437 0.001051836 -0.004919866 0.003896904 -0.000233884 0.000059602 0.001353588 0.007530603 0.002423671 0.006349021 -0.000056354 0.000352878 -0.003743600 0.001547337 -0.003752249 0.002900477 -0.003060720 -0.004583774 -0.005430054 -0.001649165 0.006359264 -0.003636333 -0.000279569 0.003121432 -0.001269238 -0.006287888 -0.003293957 -0.006455949 0.001373040 0.003983947 0.004122946 -0.002646660 0.006820881 0.000869875 0.002193487 -0.002390464 0.006030665 0.000407426 -0.003693574 0.001315975 -0.000556058 0.006417457 0.004705529 0.004330644 0.005334856 0.006964532 -0.005319046 -0.000480029 -0.006240695 -0.000428455 -0.006322617 -0.002115745 0.000022051 0.043481887 0.009644432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.456098109780 -842.456106165152 -0.000008055372 -842.456105591851 0.000000573301 -842.456106265789 -0.000000673937 -842.456106278431 -0.000000012643 -842.456106280302 -0.000000001870 -842.456106280437 -0.000000000135 -842.456106280491 -0.000000000054 -842.456106280 8 8.382460385036e+02 -4.796496889465e+03 1.698773515027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798963 -18.751376 -14.046017 -13.987848 -10.049464 -9.955212 -9.953603 -9.919267 -9.917134 -9.916273 -9.914994 -9.910253 -9.906372 -9.903925 -9.901536 -9.899446 -9.897795 -9.896530 -9.891624 -1.008607 -0.928176 -0.873565 -0.850390 -0.773139 -0.726327 -0.704597 -0.687970 -0.676832 -0.668014 -0.628594 -0.597150 -0.564766 -0.562288 -0.552090 -0.539523 -0.516333 -0.494220 -0.471997 -0.458479 -0.448290 -0.442625 -0.426973 -0.416335 -0.409329 -0.405974 -0.386077 -0.383939 -0.382488 -0.365330 -0.361836 -0.359864 -0.352444 -0.350232 -0.347110 -0.337540 -0.331840 -0.322016 -0.318653 -0.311089 -0.305961 -0.301928 -0.293533 -0.275099 -0.272356 -0.266492 -0.253337 -0.229359 -0.219174 -0.193317 -0.162390 -0.043125 -0.032734 0.007006 0.043421 0.056312 0.064294 0.092953 0.095941 0.105370 0.109155 0.110231 0.113076 0.115647 0.118425 0.125075 0.128726 0.138733 0.141784 0.142985 0.146315 0.147537 0.152952 0.160181 0.165843 0.169951 0.180590 0.182425 0.191059 0.199168 0.200884 0.201742 0.213316 0.222609 0.225061 0.235094 0.236913 0.237512 0.254440 0.266041 0.276435 0.276922 0.279206 0.286313 0.287755 0.290474 0.295406 0.305757 0.306617 0.312805 0.317432 0.335017 0.340697 0.343253 0.348061 0.353676 0.354525 0.365630 0.370135 0.370397 0.376347 0.380913 0.386888 0.392607 0.401112 0.407934 0.410257 0.414015 0.421058 0.424897 0.436331 0.450059 0.456501 0.467208 0.473600 0.480471 0.485217 0.500167 0.506893 0.521129 0.538567 0.541753 0.548513 0.559087 0.586083 0.605977 0.621668 0.626030 0.635974 0.647782 0.665094 0.705505 0.725450 0.730210 0.750836 0.770771 0.790539 0.815689 0.831424 0.850293 0.860606 0.877936 0.886076 0.895506 0.919617 0.928934 0.932646 0.952007 0.965985 0.990646 0.994585 1.003040 1.022241 1.022687 1.045051 1.047194 1.057478 1.062303 1.071966 1.079251 1.093195 1.102804 1.135855 1.160061 1.168055 1.201220 1.202524 1.206143 1.226357 1.248069 1.278116 1.285497 1.303394 1.334890 1.366635 1.433097 1.457063 1.476716 1.517335 1.707203 1.733119 1.822825 22.304882 22.393531 22.440387 22.549013 22.582281 22.585344 22.603163 22.615371 22.624018 22.653082 22.660982 22.664817 22.680009 22.695194 22.785663 31.498163 31.571183 41.542874 41.556274 29.115747 29.117230 22.044432 22.048467 15.958628 15.959143 15.956360 15.955489 15.958315 15.956910 15.958312 15.957922 15.955964 15.955141 15.955755 15.956016 15.957681 15.954274 15.957641 2.400390 2.754706 2.012235 1.644221 1.554850 1.584264 1.499309 1.559541 1.410724 1.661160 1.535880 1.684756 1.491882 1.417757 1.481799 1.516626 1.647775 1.532312 1.401040 1.203464 1.220092 1.066416 1.341374 1.510672 1.350057 1.366699 1.254776 1.734415 1.322921 1.287538 1.201723 1.293546 1.187613 1.324795 1.407162 1.179675 1.308525 1.254707 1.627711 1.431103 1.360080 1.425925 1.430585 1.458718 1.403856 1.445970 2.275533 2.454103 1.160643 1.536398 1.825570 1.808234 1.403802 2.120663 1.865020 1.284038 1.708569 1.305858 1.240445 1.704481 1.266825 1.452617 1.432085 1.164625 1.346734 1.527359 1.341292 1.029870 1.194240 1.377830 1.327845 1.221674 1.200676 1.517963 1.305535 1.005848 1.601097 1.525290 1.430517 1.520821 1.886202 1.717893 1.172746 1.626169 1.626869 1.468520 1.495720 1.306181 1.916905 1.447328 1.212552 1.248185 1.377801 1.770177 1.558175 1.362537 1.506140 1.284491 1.311460 1.471586 1.394950 1.923711 1.628044 1.765229 2.036099 2.275740 1.869266 1.762169 1.714266 1.885680 1.618395 1.682738 2.281948 2.078889 2.026426 1.953517 1.811091 1.858270 2.079366 2.164930 2.242155 1.950432 2.380704 2.056002 2.023251 2.040048 2.215027 2.035675 1.725657 2.265106 1.712353 2.140324 2.336848 2.225114 2.080808 2.091418 2.364166 2.545869 2.307907 2.215987 2.506960 2.921487 2.344042 1.926221 2.433276 2.238577 2.543534 2.660424 2.325980 2.518824 2.588594 2.870818 2.912199 2.573241 2.786357 2.918873 2.994755 2.924326 2.981707 3.112539 2.979169 3.086101 2.876030 3.040711 2.905330 2.942199 2.558268 2.829753 2.719986 2.687261 2.831051 2.615701 2.669232 2.593403 2.663061 2.718932 2.992822 2.771202 2.843292 2.684954 3.195781 2.861254 3.093820 2.855971 3.091607 3.052534 2.949174 3.056014 3.549597 4.957431 4.539204 5.087092 57.409734 57.395119 57.416040 57.410309 57.405781 57.405372 57.411903 57.393594 57.396325 57.389669 57.394737 57.389164 57.377309 57.394921 57.382485 80.072419 80.070054 105.847163 105.841479 8.382460385036D+02 PT3161.300S 2017-05-10T01:44:57.000+02:00 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 38 39 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.297443 -0.225694 0.014232 -0.476255 -0.185797 -0.006247 -0.487216 -0.490360 -0.503341 -0.470041 -0.468003 0.185172 0.340958 0.291458 -0.348328 -0.406871 -0.846001 -0.253480 -0.246282 0.241020 0.254182 0.217206 0.239187 0.226213 0.223057 0.256754 0.255393 0.233740 0.234407 0.230774 0.236853 0.338181 0.279563 0.238299 0.244412 0.236875 0.228731 0.233234 0.231456 0.00000 -9.95521 -9.95360 -9.91927 -9.91713 -9.91627 -9.91499 -9.91025 -9.90637 -9.90393 -9.90154 -9.89945 -9.89779 -9.89653 -9.89162 -1.00861 -0.92818 -0.87357 -0.85039 -0.77314 -0.72633 -0.70460 -0.68797 -0.67683 -0.66801 -0.62859 -0.59715 -0.56477 -0.56229 -0.55209 -0.53952 -0.51633 -0.49422 -0.47200 -0.45848 -0.44829 -0.44263 -0.42697 -0.41633 -0.40933 -0.40597 -0.38608 -0.38394 -0.38249 -0.36533 -0.36184 -0.35986 -0.35244 -0.35023 -0.34711 -0.33754 -0.33184 -0.32202 -0.31865 -0.31109 -0.30596 -0.30193 -0.29353 -0.27510 -0.27236 -0.26649 -0.25334 -0.22936 -0.21917 -0.19332 -0.16239 -0.04312 -0.03273 0.00701 0.04342 0.05631 0.06429 0.09295 0.09594 0.10537 0.10915 0.11023 0.11308 0.11565 0.11843 0.12508 0.12873 0.13873 0.14178 0.14298 0.14631 0.14754 0.15295 0.16018 0.16584 0.16995 0.18059 0.18243 0.19106 0.19917 0.20088 0.20174 0.21332 0.22261 0.22506 0.23509 0.23691 0.23751 0.25444 0.26604 0.27643 0.27692 0.27921 0.28631 0.28776 0.29047 0.29541 0.30576 0.30662 0.31280 0.31743 0.33502 0.34070 0.34325 0.34806 0.35368 0.35453 0.36563 0.37013 0.37040 0.37635 0.38091 0.38689 0.39261 0.40111 0.40793 0.41026 0.41401 0.42106 0.42490 0.43633 0.45006 0.45650 0.46721 0.47360 0.48047 0.48522 0.50017 0.50689 0.52113 0.53857 0.54175 0.54851 0.55909 0.58608 0.60598 0.62167 0.62603 0.63597 0.64778 0.66509 0.70551 0.72545 0.73021 0.75084 0.77077 0.79054 0.81569 0.83142 0.85029 0.86061 0.87794 0.88608 0.89551 0.91962 0.92893 0.93265 0.95201 0.96598 0.99065 0.99459 1.00304 1.02224 1.02269 1.04505 1.04719 1.05748 1.06230 1.07197 1.07925 1.09319 1.10280 1.13586 1.16006 1.16806 1.20122 1.20252 1.20614 1.22636 1.24807 1.27812 1.28550 1.30339 1.33489 1.36663 1.43310 1.45706 1.47672 1.51734 1.70720 1.73312 1.82283 22.30488 22.39353 22.44039 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0.83065 0.84569 0.74641 0.91151 1.02874 1.03637 0.05162 0.19154 0.19629 1.15907 0.83119 0.81920 0.74114 0.96648 1.01722 1.15476 0.11592 0.22313 0.44161 1.17432 0.81409 0.72175 0.58236 0.85683 0.87266 0.88767 0.04308 0.11041 0.11619 1.17450 0.81396 0.74465 0.58220 0.71419 0.88167 0.92998 -0.03362 0.02968 0.15722 1.17429 0.81423 0.72126 0.63402 0.92425 0.88153 0.85150 0.22166 0.16700 0.07098 1.17431 0.81421 0.72159 0.63837 0.87163 0.88997 0.88926 0.14136 0.15093 0.17038 1.17433 0.81413 0.73313 0.61703 0.83116 0.91285 0.89062 0.12201 0.20540 0.18783 1.17435 0.81418 0.73178 0.61766 0.94519 0.79129 0.88461 0.24870 0.08980 0.14981 1.17435 0.81419 0.73160 0.61699 0.86937 0.91984 0.83254 0.14034 0.21015 0.13544 1.17449 0.81428 0.79877 0.14872 0.82828 0.84660 0.79813 0.11750 0.09046 0.14861 1.17438 0.81399 0.76193 0.35095 0.80238 0.93243 0.83730 -0.06901 -0.07890 0.16011 1.17435 0.81399 0.75055 0.39231 0.91520 0.86988 0.80580 -0.09623 -0.07360 0.17472 1.17434 0.81408 0.75086 0.54689 0.94267 0.89615 0.79126 0.06616 0.13437 0.23219 1.17440 0.81406 0.75361 0.53920 0.91441 0.90779 0.78735 0.09118 0.15683 0.24449 1.17419 0.81430 0.72051 0.74335 0.93344 0.88376 0.91507 0.28747 0.16525 0.20742 1.17441 0.81412 0.75436 0.53953 0.91289 0.91431 0.77742 -0.02088 0.14007 0.22737 1.17440 0.81417 0.75345 0.52080 0.93448 0.89000 0.78588 0.13954 0.02398 0.21430 0.51684 0.25017 0.51526 0.22741 0.51506 0.27569 0.51428 0.25639 0.51470 0.26895 0.51463 0.27245 0.51545 0.23272 0.51271 0.25062 0.51758 0.25175 0.51781 0.25578 0.51752 0.25483 0.51730 0.25344 0.49134 0.15834 0.50708 0.19413 0.51693 0.25576 0.51035 0.24565 0.50753 0.26259 0.50747 0.26165 0.51585 0.25718 0.51593 0.25744 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 38 39 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.343136 -0.267053 0.001671 -0.469718 -0.179351 0.005563 -0.460718 -0.462017 -0.488504 -0.447364 -0.444801 0.234184 0.314440 0.273018 -0.348955 -0.383334 -0.844764 -0.233608 -0.250988 0.232993 0.257334 0.209245 0.229324 0.216350 0.212918 0.251830 0.236671 0.230670 0.226403 0.227646 0.229263 0.350324 0.298793 0.227308 0.243999 0.229878 0.230884 0.226978 0.226623 0.00000 2.12270690e-01 1.35284640e+00 -3.95055881e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5395 3.4386 -0.1004 3.4821 -101.1353 -111.3365 -116.7304 0.9157 7.4853 -4.4076 8.5988 -1.6024 -6.9963 0.9157 7.4853 -4.4076 -41.3640 2.7540 -6.7821 -28.1666 22.5099 14.5622 1.8524 6.4924 0.4885 0.1709 -8029.9090 -1001.3727 -556.4067 93.0221 195.3980 -18.8723 100.2344 100.7576 109.1298 -1528.0829 -1629.9814 -270.5766 -90.5779 43.7356 8.1981 0 -842.4561063 9.828E-9 1.994E-5 6.3929736,-1.1913747,-5.2015989,0.6808171,5.5651349,-3.2769684 C01 [X(C15H20N2O2)] 0.2122707 1.3528464 -0.0395056 @ 0.000049404 -0.000017216 0.000012364 0.000020229 -0.000010665 0.000009411 -0.000043365 -0.000008760 0.000011489 0.000035700 -0.000061865 0.000027282 0.000032551 -0.000003053 0.000007760 -0.000041173 0.000039493 0.000041434 -0.000010007 0.000008581 0.000010719 -0.000022516 0.000009984 -0.000000276 0.000018705 0.000016270 -0.000044739 0.000016666 0.000018723 -0.000027191 0.000036692 -0.000015052 0.000006599 -0.000090780 0.000044610 -0.000028364 0.000016668 -0.000011661 -0.000009662 0.000009223 0.000032938 -0.000003572 -0.000021262 -0.000021776 0.000006952 0.000003765 0.000005850 0.000020158 -0.000000573 -0.000010965 0.000047251 -0.000012241 0.000013036 -0.000006857 -0.000007370 -0.000021615 0.000007586 -0.000000308 -0.000005681 -0.000008668 0.000006110 -0.000003494 -0.000015709 -0.000000188 -0.000001891 -0.000006559 0.000008115 -0.000001453 -0.000003311 0.000005136 -0.000002762 -0.000009566 0.000002435 -0.000007616 -0.000006934 0.000002801 -0.000001068 0.000003145 -0.000004672 0.000001447 0.000002688 0.000000922 0.000012736 0.000005445 -0.000013519 0.000010592 0.000007711 -0.000001729 0.000009768 0.000008537 0.000007356 0.000016689 -0.000001666 -0.000001417 -0.000003420 -0.000020115 0.000001466 0.000000571 -0.000012681 0.000002147 -0.000008481 0.000002908 0.000009930 -0.000011195 -0.000026618 -0.000018734 -0.000020276 0.000004936 -0.000001567 0.000022857 -0.000010833 0.000000808 -0.000004625 -0.000001134 0.000004587 -0.000009558 0.000000076 240.17269999999985 AuxInfo=1/0/N:17,19,18,16,15,7,8,10,11,9,14,5,13,6,12,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,13.3,15.3,18.1/rA:39OO1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s3s7;s3s8;s1s2s4;s4;s13;s13;s14;s14;s15;s16s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000034584 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:17,19,18,16,15,7,8,10,11,9,14,5,13,6,12,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,13.3,15.3,18.1/rA:39OO1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s3s7;s3s8;s1s2s4;s4;s13;s13;s14;s14;s15;s16s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9273.inp" -scrdir="/scratch/" chk=000034584-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 000034584 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000297 0.000077 0.079662 0.027729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.676054e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.0212144366 230 536 230 70 70 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 39 39 39 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 0 0 240.17269999999985 AuxInfo=1/0/N:17,19,18,16,15,7,8,10,11,9,14,5,13,6,12,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,13.3,15.3,18.1/rA:39OO1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s3s7;s3s8;s1s2s4;s4;s13;s13;s14;s14;s15;s16s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358219 0.000000 3.591825 4.708698 0.000000 2.256470 2.378057 5.600014 0.000000 2.443096 4.243398 2.603764 4.672657 0.000000 1.495337 2.770113 2.528093 3.637195 1.541747 0.000000 2.941189 5.071215 2.535693 5.000087 1.553100 2.538325 0.000000 3.801737 5.126426 2.534801 6.034659 1.556167 2.492219 2.536373 0.000000 2.535239 3.233702 1.490848 4.366668 2.524013 1.568460 2.935330 2.926426 0.000000 3.568495 5.285873 1.496360 5.536643 2.531615 2.948871 1.573050 2.945978 2.438349 0.000000 4.287899 5.347927 1.495126 6.462025 2.536335 2.919081 2.942336 1.575791 2.435995 2.440236 0.000000 1.410357 1.256812 4.530676 1.385943 3.726890 2.453104 4.326001 4.918747 3.187522 4.748228 5.284145 0.000000 3.649466 3.046340 6.872384 1.423862 6.068723 4.950330 6.415844 7.385729 5.564305 6.878365 7.768233 2.527454 0.000000 4.648068 4.450793 7.917999 2.438212 7.009606 6.070554 7.159130 8.431593 6.718424 7.707683 8.869020 3.768351 1.430774 0.000000 4.396899 2.954431 7.337111 2.487391 6.751129 5.442840 7.289245 7.894144 5.911468 7.606745 8.177946 3.036370 1.418990 2.475316 0.000000 5.976466 5.424776 9.190132 3.725460 8.365515 7.350988 8.556487 9.751870 7.934916 9.049416 10.156138 4.960143 2.440538 1.413593 2.820829 0.000000 4.690197 5.217399 7.908816 2.872700 6.831897 6.184923 6.732712 8.350617 6.911195 7.417267 8.867485 4.239650 2.571646 1.520230 3.873958 2.548771 0.000000 5.789968 4.308934 8.703848 3.764633 8.155335 6.852482 8.665560 9.299587 7.277328 8.966251 9.569051 4.443839 2.446581 2.845842 1.410464 2.437719 4.366032 0.000000 6.468790 5.385647 9.552044 4.255588 8.881576 7.701005 9.236760 10.151750 8.192218 9.622583 10.482666 5.247919 2.832327 2.468704 2.451891 1.413431 3.858650 1.412214 0.000000 2.657291 4.495835 3.707928 4.666009 1.104231 2.174189 2.196390 2.199693 3.490458 3.506044 3.511040 3.881575 6.029725 6.878668 6.781151 8.230186 6.626330 8.152106 8.803576 0.000000 2.105437 2.494333 3.276986 3.877434 2.198393 1.105455 3.511726 2.746030 2.221308 3.952616 3.328212 2.578285 5.044249 6.274612 5.313324 7.465132 6.578685 6.693082 7.660135 2.522952 0.000000 3.928936 6.098636 3.282522 5.943957 2.182343 3.493467 1.106361 2.777482 3.935203 2.225847 3.341883 5.335471 7.360576 8.018395 8.289510 9.428673 7.459218 9.657976 10.177144 2.521662 4.351556 0.000000 2.599905 4.902100 3.285301 4.336948 2.188105 2.801903 1.104003 3.499243 3.346287 2.224353 3.945114 3.944880 5.724495 6.312171 6.742943 7.719132 5.753638 8.071848 8.508197 2.518463 3.815112 1.782485 0.000000 4.093209 5.001873 3.282082 6.200712 2.199674 2.734206 3.505487 1.107068 3.332074 3.949121 2.227219 5.000047 7.469471 8.599730 7.827444 9.859664 8.663835 9.205752 10.143599 2.534209 2.521646 3.788530 4.354401 0.000000 4.613363 6.142997 3.288764 6.843145 2.183961 3.459157 2.782268 1.106014 3.931710 3.356912 2.228879 5.829023 8.225192 9.180467 8.828537 10.532895 8.957791 10.233278 11.019277 2.519989 3.751905 2.564335 3.785042 1.780548 0.000000 3.264178 3.203569 2.124482 4.860733 3.297695 2.213264 3.954854 3.342955 1.103322 3.395944 2.699265 3.568985 5.907431 7.178823 5.995972 8.293923 7.570655 7.312768 8.368338 4.196472 2.357019 4.894332 4.425673 3.450613 4.412343 0.000000 2.512241 3.123560 2.118113 3.918992 3.242280 2.198827 3.286233 3.921177 1.105148 2.655061 3.391419 2.947719 5.028246 6.109136 5.421050 7.291980 6.307780 6.737669 7.577823 4.136067 2.945086 4.356597 3.389950 4.397259 4.861550 1.783659 0.000000 3.586219 5.223829 2.112215 5.220178 3.284496 3.346466 2.224087 3.951061 2.670471 1.104913 3.387842 4.610791 6.475839 7.213618 7.243780 8.517376 6.901357 8.544122 9.122202 4.191754 4.410441 2.968879 2.369510 4.889906 4.431866 3.652399 2.407754 0.000000 4.646330 6.367240 2.113224 6.620088 3.288218 3.951490 2.227201 3.338190 3.385816 1.104964 2.669690 5.850805 7.962891 8.748276 8.706880 10.095252 8.377435 10.060840 10.699470 4.200983 4.891205 2.374330 2.964942 4.404030 3.456325 4.215727 3.648581 1.782141 0.000000 5.209583 6.417664 2.113543 7.401134 3.282500 3.925220 3.320226 2.226676 3.384954 2.664384 1.104716 6.286943 8.733701 9.774543 9.204627 11.086701 9.668930 10.596130 11.470770 4.194490 4.403087 3.422263 4.385929 2.968588 2.374178 3.686703 4.211587 3.650539 2.414731 0.000000 4.764373 5.343949 2.114831 6.821426 3.298328 3.312258 3.953808 2.226823 2.676707 3.390370 1.105116 5.536403 8.035916 9.241560 8.258584 10.459486 9.407729 9.616761 10.642172 4.206554 3.421180 4.420022 4.894702 2.370994 2.964960 2.465564 3.678532 4.206572 3.652346 1.781857 0.000000 2.270546 3.218014 5.614963 1.021414 4.503976 3.764699 4.595894 5.984785 4.575251 5.282313 6.491892 2.032041 2.101063 2.578564 3.385801 3.984783 2.420418 4.546703 4.794337 4.417834 4.202870 5.449088 3.772913 6.285764 6.671237 5.259034 4.124627 4.938624 6.315285 7.343326 7.005050 0.000000 4.139915 2.220797 6.788208 2.721659 6.342054 4.930524 7.030363 7.328376 5.314194 7.254952 7.544755 2.730465 2.173177 3.458331 1.091884 3.912639 4.743145 2.183544 3.445882 6.453707 4.662735 8.058329 6.639091 7.172832 8.319528 5.234715 4.932919 6.984894 8.351648 8.602169 7.507432 3.731911 0.000000 6.809741 6.462742 10.032161 4.599846 9.151385 8.234744 9.235567 10.588708 8.839619 9.772930 11.023844 5.905277 3.432490 2.164634 3.917595 1.096766 2.734152 3.432200 2.176621 8.970535 8.408527 10.050821 8.327658 10.745524 11.315689 9.265063 8.167291 9.199300 10.785921 11.917925 11.388466 4.677735 5.009394 0.000000 5.779873 6.278627 8.950695 3.959305 7.868815 7.275210 7.697845 9.400930 7.987700 8.390904 9.928462 5.334196 3.479197 2.168615 4.643820 2.633040 1.102270 4.858522 4.045265 7.626011 7.673857 8.367530 6.679494 9.730347 9.968731 8.656538 7.352220 7.832279 9.314014 10.702945 10.491873 3.514066 5.606229 2.352238 0.000000 4.392657 5.192875 7.747294 2.878775 6.336600 5.861033 6.317710 7.866150 6.800470 7.211144 8.559033 4.135176 2.916381 2.194946 4.255703 3.292590 1.109020 4.898219 4.522426 5.975850 6.215531 6.951153 5.349811 8.148798 8.393092 7.502553 6.352402 6.838739 8.154413 9.350953 9.141825 2.256142 5.010034 3.507306 1.776602 0.000000 4.404157 5.197345 7.304018 2.885093 6.471446 5.871676 6.159540 7.990002 6.423115 6.709964 8.370129 4.141668 2.917947 2.193795 4.255278 3.288037 1.108882 4.895059 4.517669 6.403140 6.429782 6.894692 5.146202 8.425900 8.583293 7.161974 5.726499 6.091029 7.625513 9.103554 8.966558 2.272768 5.010983 3.501585 1.777223 1.790700 0.000000 6.508615 4.727064 9.219005 4.649925 8.798601 7.421229 9.406889 9.828617 7.758305 9.627304 10.036093 5.113293 3.435395 3.941432 2.167119 3.434698 5.461634 1.095608 2.179986 8.834477 7.149279 10.423336 8.895796 9.648405 10.806228 7.644506 7.262067 9.235687 10.720324 11.085883 9.969320 5.509476 2.506956 4.342982 5.934310 5.973721 5.970300 0.000000 7.561856 6.400093 10.610514 5.350561 9.972558 8.779530 10.328903 11.231081 9.242172 10.696163 11.548709 6.327157 3.927424 3.456066 3.445905 2.180063 4.728324 2.183486 1.095111 9.885111 8.709562 11.267772 9.591390 11.199848 12.105024 9.378382 8.612339 10.172283 11.769823 12.541522 11.680039 5.869800 4.355195 2.507447 4.718934 5.416439 5.410667 2.520982 0.000000 C15H20N2O2 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 0 0 240.17269999999985 AuxInfo=1/0/N:17,19,18,16,15,7,8,10,11,9,14,5,13,6,12,4,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,13.3,15.3,18.1/rA:39OO1NNCCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s3s6;s3s7;s3s8;s1s2s4;s4;s13;s13;s14;s14;s15;s16s18;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s15;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0630126 0.1546822 0.1441392 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= 11935 NPrTT= 60490 LenC2= 10281 LenP2D= 32890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.90D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -842.080820497466 -842.019865900746 0.060954596720 -842.309333795090 -0.289467894345 -842.331121761195 -0.021787966104 -842.449158978408 -0.118037217214 -842.455065778614 -0.005906800205 -842.456025506790 -0.000959728176 -842.456130680539 -0.000105173749 -842.456135693898 -0.000005013359 -842.456071217524 0.000064476375 -842.456071415098 -0.000000197574 -842.456071542120 -0.000000127022 -842.456071718398 -0.000000176278 -842.456071752318 -0.000000033921 -842.456071754706 -0.000000002388 -842.456071754766 -0.000000000060 -842.456071754845 -0.000000000079 -842.456071755 17 8.382461581156e+02 -4.796496823638e+03 1.698773379331e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037485. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.78D+02 1.29D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.18D+02 2.76D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 4.62D-01 7.25D-02. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.24D-04 1.88D-03. 71 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.01D-08 1.64D-05. 7 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.62D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 8.19D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 548 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.759 -1.729 175.560 9.068 0.139 113.622 391.028 -0.590 345.484 19.157 -0.288 182.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2939.200S 2017-05-10T01:57:37.000+02:00 -18.79897 -18.75138 -14.04602 -13.98785 -10.04946 -9.95521 -9.95361 -9.91927 -9.91713 -9.91627 -9.91499 -9.91024 -9.90637 -9.90393 -9.90154 -9.89945 -9.89778 -9.89654 -9.89161 -1.00861 -0.92818 -0.87356 -0.85039 -0.77314 -0.72632 -0.70460 -0.68797 -0.67683 -0.66802 -0.62860 -0.59715 -0.56477 -0.56229 -0.55209 -0.53953 -0.51633 -0.49422 -0.47200 -0.45848 -0.44828 -0.44262 -0.42697 -0.41633 -0.40933 -0.40598 -0.38608 -0.38394 -0.38249 -0.36533 -0.36184 -0.35986 -0.35244 -0.35023 -0.34711 -0.33754 -0.33184 -0.32202 -0.31865 -0.31109 -0.30596 -0.30193 -0.29353 -0.27510 -0.27236 -0.26649 -0.25334 -0.22936 -0.21918 -0.19332 -0.16239 -0.04313 -0.03274 0.00701 0.04341 0.05631 0.06431 0.09296 0.09595 0.10537 0.10917 0.11025 0.11308 0.11565 0.11842 0.12508 0.12873 0.13872 0.14178 0.14299 0.14632 0.14756 0.15296 0.16019 0.16584 0.16992 0.18059 0.18243 0.19106 0.19917 0.20088 0.20174 0.21332 0.22261 0.22503 0.23510 0.23691 0.23747 0.25444 0.26608 0.27641 0.27693 0.27922 0.28632 0.28776 0.29049 0.29541 0.30579 0.30662 0.31280 0.31744 0.33502 0.34072 0.34327 0.34805 0.35367 0.35452 0.36561 0.37014 0.37040 0.37634 0.38089 0.38688 0.39261 0.40115 0.40793 0.41026 0.41399 0.42107 0.42491 0.43633 0.45005 0.45650 0.46722 0.47361 0.48049 0.48524 0.50017 0.50688 0.52114 0.53853 0.54175 0.54851 0.55908 0.58610 0.60596 0.62166 0.62604 0.63594 0.64782 0.66509 0.70550 0.72543 0.73023 0.75086 0.77077 0.79055 0.81569 0.83141 0.85028 0.86060 0.87793 0.88607 0.89551 0.91965 0.92893 0.93265 0.95202 0.96598 0.99065 0.99458 1.00304 1.02224 1.02269 1.04504 1.04720 1.05747 1.06230 1.07196 1.07924 1.09319 1.10282 1.13586 1.16007 1.16806 1.20123 1.20252 1.20614 1.22636 1.24806 1.27811 1.28551 1.30341 1.33488 1.36664 1.43310 1.45706 1.47672 1.51736 1.70722 1.73311 1.82284 22.30488 22.39353 22.44039 22.54901 22.58228 22.58535 22.60317 22.61538 22.62402 22.65309 22.66098 22.66483 22.68002 22.69519 22.78566 31.49816 31.57118 41.54287 41.55627 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 38 39 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.343263 -0.267117 0.001609 -0.469638 -0.179359 0.005841 -0.460653 -0.461956 -0.488551 -0.447387 -0.444738 0.234376 0.314247 0.272929 -0.348887 -0.383287 -0.844791 -0.233582 -0.250965 0.232961 0.257243 0.209194 0.229319 0.216338 0.212876 0.251842 0.236635 0.230671 0.226395 0.227615 0.229260 0.350306 0.298821 0.227291 0.244021 0.229886 0.230887 0.226989 0.226623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.343263 -0.267117 0.001609 -0.119332 0.053602 0.263085 -0.022140 -0.032742 -0.000073 0.009679 0.012137 0.234376 0.314247 0.272929 -0.050066 -0.155996 -0.139998 -0.006594 -0.024342 0.00000 -2.19036251e-01 1.26582759e+00 -4.75718057e-01 2.56758710e+02 -1.72884223e+00 1.75560091e+02 9.06788409e+00 1.38545070e-01 1.13621927e+02 -19.7260 -8.4983 -0.0008 -0.0005 -0.0003 3.4960 20.0724 20.2817 46.6507 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8328 19.6403 46.3883 62.8412 71.3014 97.9309 151.6476 176.1016 188.0406 190.8186 236.2403 270.8506 286.3777 289.6630 326.4203 391.6280 406.7454 417.5263 443.9483 457.0427 526.9231 537.8102 539.2391 571.9220 592.8412 609.2566 642.0429 696.6200 700.2676 726.9150 741.2474 765.4633 771.9791 789.2660 803.6696 810.1691 832.9594 856.7862 870.5028 878.8750 906.6889 936.7150 950.9959 954.0758 977.8969 982.2293 991.6220 991.9699 1006.9383 1020.8890 1042.2799 1048.7458 1053.4076 1074.4212 1099.5193 1114.1125 1130.0425 1158.6304 1170.9228 1174.4908 1198.3931 1199.9610 1214.9963 1230.6896 1271.2821 1272.3985 1298.4754 1298.8529 1303.1741 1303.5860 1307.8079 1312.0363 1318.0365 1326.5597 1348.3334 1363.6466 1378.9606 1397.8112 1441.8926 1442.2768 1455.6310 1457.7663 1465.9862 1467.6295 1479.8448 1480.6761 1489.8222 1521.1485 1598.2217 1619.3228 1660.1481 2954.8214 2982.5485 2991.3357 3001.5903 3004.5260 3009.2430 3023.4935 3024.9568 3038.1455 3046.4574 3049.4587 3066.8051 3075.2671 3079.7378 3088.0656 3121.4616 3137.2395 3160.6521 3186.7883 3552.8180 3.5865 4.0367 3.6358 5.5816 4.1699 3.6801 3.0234 3.4609 4.5533 1.0748 3.3601 2.2837 3.8666 4.1655 3.1679 2.5359 2.2488 3.0606 2.9771 4.3861 4.9108 4.1943 3.2798 4.2218 5.2482 6.2946 1.3147 6.5618 6.6122 2.9094 4.0722 1.3301 2.9720 1.8591 2.2150 1.9044 2.3342 3.5367 3.0430 1.3032 3.6683 1.9599 1.3669 3.9624 2.2891 2.0524 2.4946 1.3503 3.7980 2.8536 1.5229 2.1224 2.7552 2.4605 1.6724 1.9205 1.3688 2.3410 1.4052 1.1031 1.5669 1.6414 1.3642 1.2935 1.9919 1.4928 1.3172 1.3085 1.5492 1.3630 1.3912 1.3850 1.3209 1.3217 1.3643 1.5025 4.9473 1.2843 2.1924 1.0868 1.8417 1.0874 1.0878 1.0825 1.0931 1.0459 1.3788 2.1380 5.6390 5.8708 8.3664 1.0399 1.0596 1.0596 1.0606 1.0623 1.0620 1.0978 1.0866 1.1032 1.0902 1.1007 1.1057 1.1050 1.1046 1.0949 1.0873 1.0899 1.0980 1.0953 1.0753 0.0005 0.0009 0.0046 0.0130 0.0125 0.0208 0.0410 0.0632 0.0949 0.0231 0.1105 0.0987 0.1868 0.2059 0.1989 0.2292 0.2192 0.3144 0.3457 0.5398 0.8033 0.7148 0.5619 0.8136 1.0868 1.3766 0.3193 1.8761 1.9104 0.9058 1.3183 0.4592 1.0436 0.6824 0.8429 0.7365 0.9542 1.5297 1.3586 0.5931 1.7768 1.0132 0.7284 2.1251 1.2897 1.1666 1.4453 0.7829 2.2689 1.7523 0.9747 1.3754 1.8013 1.6735 1.1912 1.4045 1.0298 1.8516 1.1351 0.8965 1.3259 1.3925 1.1865 1.1543 1.8967 1.4240 1.3085 1.3006 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