Gaussian 09 GINC-KIMIK2069 CBGUSER 000294548 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:16,15,11,12,9,14,13,6,7,8,10,5,4,3,1,2/E:(3,4)/CRV:1.3,2.3,6.3,7.3,10.3,11.3,15.1,16.1/rA:34O1O1NNCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s5;s2s3s4;s7;s7;s3;s4;s13;s14;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2228.inp" -scrdir="/scratch/" chk=000294548.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000294548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 14 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 8 10 5 10 13 8 10 14 6 8 9 7 17 18 11 12 19 20 21 22 23 24 25 26 27 28 15 29 16 30 31 32 33 34 1.2025 1.2056 1.5025 1.4199 1.4269 1.4322 1.452 1.4374 1.5356 1.5607 1.5324 1.5466 1.11 1.1142 1.53 1.5304 1.126 1.0994 1.0997 1.0962 1.0957 1.0971 1.0968 1.0963 1.0966 1.0944 1.3345 1.0962 1.3318 1.0996 1.0785 1.0851 1.08 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 8 8 10 3 3 3 6 6 8 5 5 5 7 7 17 6 6 6 11 11 12 1 1 4 5 5 5 20 20 21 2 2 3 7 7 7 23 23 24 7 7 7 26 26 27 3 3 15 4 4 16 13 13 31 14 14 33 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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 13 13 10 14 14 6 8 9 8 9 9 7 17 18 17 18 18 11 12 19 12 19 19 4 5 5 20 21 22 21 22 22 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 15 29 29 16 30 30 31 32 32 33 34 34 112.725 121.8046 125.4488 111.938 122.6714 125.3873 114.4619 102.1849 109.9971 111.6306 110.6625 107.412 120.1099 108.3366 106.9092 107.7339 107.4185 105.4262 113.3171 113.2191 104.7035 110.8554 107.0996 107.066 124.491 128.564 106.9213 111.9952 111.219 112.0938 107.0948 106.6949 107.4473 127.7011 126.0955 106.202 112.5531 112.2004 110.8112 107.7091 106.1475 107.0761 112.4684 110.8381 112.114 106.5071 107.1597 107.4396 124.0805 112.8528 123.0659 123.9974 111.875 124.1276 122.6711 124.2905 113.0383 122.4682 124.3632 113.1686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 13 13 5 5 13 13 5 5 10 10 10 10 14 14 8 8 14 14 8 8 10 10 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 17 17 17 18 18 18 6 6 6 12 12 12 19 19 19 6 6 6 11 11 11 19 19 19 3 3 29 29 4 4 30 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 14 5 5 5 5 5 5 10 10 10 10 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 6 8 9 6 8 9 2 4 2 4 15 29 15 29 1 5 1 5 2 3 2 3 16 30 16 30 7 17 18 7 17 18 7 17 18 1 4 1 4 1 4 20 21 22 20 21 22 20 21 22 11 12 19 11 12 19 11 12 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 31 32 31 32 33 34 33 34 119.9077 -0.9254 -114.7764 -58.4896 -179.3226 66.8264 -178.7823 1.635 -0.4544 179.963 179.2691 -1.045 1.0839 -179.2302 179.535 1.1759 -1.0971 -179.4562 178.6661 -1.7425 -0.6812 178.9101 -179.1724 0.9155 0.1085 -179.8036 -56.3087 67.9645 -178.8542 59.1491 -176.5777 -63.3965 178.7256 -57.0011 56.1801 -178.4333 -0.163 58.7911 -122.9386 -62.6878 115.5825 47.7612 167.5572 -72.1294 175.2198 -64.9842 55.3291 -62.6969 57.099 177.4124 -58.3307 69.0239 -174.6984 177.1096 -55.5358 60.742 63.9671 -168.6782 -52.4005 81.5528 -40.1308 -159.7611 -47.0279 -168.7115 71.6581 -163.5007 74.8156 -44.8147 -74.6141 166.2812 46.228 54.0195 -65.0853 174.8616 170.513 51.4083 -68.6449 179.3965 -0.4587 -0.2581 179.8867 -179.8817 0.0413 0.0198 179.9427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 189 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 8336 LenP2D= 27991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.65D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00281 0.00327 0.00363 0.00460 0.00531 0.01038 0.01094 0.01147 0.01171 0.01202 0.02167 0.02181 0.02428 0.02953 0.02956 0.02987 0.02999 0.03239 0.03457 0.03877 0.04674 0.04813 0.04993 0.05096 0.05373 0.05459 0.05505 0.05584 0.05630 0.05715 0.06648 0.08111 0.09823 0.12562 0.12855 0.13435 0.15561 0.15885 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16025 0.16031 0.16072 0.16133 0.18403 0.18904 0.22017 0.23076 0.23714 0.24433 0.24841 0.25043 0.25553 0.26141 0.26930 0.27800 0.28244 0.28780 0.29371 0.29406 0.31072 0.31803 0.32162 0.32586 0.33703 0.33741 0.33818 0.33882 0.33995 0.34051 0.34085 0.34142 0.34173 0.34323 0.34752 0.35349 0.35571 0.36064 0.36488 0.36662 0.37740 0.40367 0.40419 0.41152 0.42903 0.58725 0.60719 0.81758 1.02760 RFO step: Lambda=-1.40248357D-07. 1 2 0.00122479 0.00000059 0.00000036 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.37012 2.37141 2.82641 2.64241 2.67185 2.66697 2.72900 2.68373 2.95217 2.90943 2.93687 2.94596 2.09669 2.09400 2.92728 2.92754 2.10107 2.08588 2.08441 2.08691 2.08897 2.08790 2.08952 2.08532 2.08997 2.08998 2.56856 2.07059 2.56253 2.07119 2.06678 2.06201 2.06712 2.06278 1.96528 2.12665 2.18913 1.94451 2.12720 2.21147 2.00242 1.77759 1.93417 1.95534 1.90689 1.88147 2.12516 1.86702 1.82531 1.88792 1.88638 1.85559 1.99514 1.99708 1.80235 1.93613 1.85887 1.85800 2.19862 2.20546 1.87874 1.93530 1.90700 1.93382 1.89646 1.89447 1.89600 2.23271 2.19181 1.85866 1.95414 1.95312 1.91677 1.88307 1.86584 1.88759 1.95947 1.91758 1.94799 1.87686 1.87790 1.88084 2.22665 1.96112 2.09539 2.21151 1.93766 2.13402 2.06878 2.13900 2.07540 2.06713 2.14071 2.07535 2.11736 0.00131 -1.99628 -1.09062 3.07651 1.07893 3.13590 -0.00174 0.06352 -3.07412 -3.09482 0.05295 -0.02846 3.11931 3.11326 -0.00067 -0.02694 -3.14087 -3.13628 0.00148 0.00383 -3.14159 -3.13543 0.00559 0.00779 -3.13438 -0.94634 1.23391 -3.08551 1.06923 -3.03370 -1.06993 -3.13025 -0.95000 1.01376 -3.11414 -0.00035 1.02063 -2.14877 -1.07794 2.03585 0.86235 2.95223 -1.24256 3.08536 -1.10795 0.98045 -1.06901 1.02087 3.10927 -1.04492 1.21483 -3.05669 3.06759 -0.95585 1.05581 1.06531 -2.95812 -0.94646 1.28841 -0.82831 -2.92485 -1.00134 -3.11806 1.06858 -3.01626 1.15020 -0.94634 -1.24956 2.94592 0.86061 1.03919 -1.04852 -3.13383 3.05465 0.96694 -1.11837 -3.14155 -0.00186 -0.00656 3.13313 3.14038 -0.00215 -0.00058 3.14008 -0.00003 0.00000 0.00008 0.00002 0.00001 0.00008 0.00001 0.00003 0.00001 -0.00003 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00005 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00010 -0.00003 -0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00002 0.00008 0.00001 -0.00003 0.00007 -0.00001 0.00000 0.00003 -0.00005 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 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-0.00073 -0.00074 -0.00070 -0.00074 -0.00075 -0.00015 -0.00013 -0.00010 -0.00018 -0.00016 -0.00013 -0.00009 -0.00007 -0.00004 0.00015 0.00018 0.00018 0.00005 0.00009 0.00008 0.00006 0.00010 0.00009 -0.00032 -0.00024 -0.00029 -0.00030 -0.00022 -0.00027 -0.00031 -0.00023 -0.00028 -0.00014 -0.00001 0.00006 0.00019 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 0.00006 0.00005 0.00006 0.00007 0.00005 0.00005 -0.00007 0.00002 0.00013 0.00004 -0.00001 0.00001 -0.00006 -0.00001 0.00008 -0.00003 -0.00002 -0.00004 -0.00004 -0.00007 -0.00005 -0.00006 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 0.00004 0.00002 -0.00008 0.00006 -0.00003 -0.00003 0.00043 0.00000 -0.00012 -0.00007 -0.00004 -0.00024 0.00010 0.00013 -0.00008 -0.00006 -0.00009 -0.00002 0.00001 -0.00009 0.00010 -0.00006 0.00007 -0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00022 -0.00011 -0.00003 -0.00010 0.00001 -0.00001 0.00007 -0.00006 -0.00003 -0.00005 0.00003 0.00010 0.00000 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-0.00146 -0.00045 -0.00123 0.00026 0.00033 0.00040 0.00064 0.00071 0.00078 0.00038 0.00045 0.00051 0.00059 0.00045 0.00049 0.00033 0.00020 0.00023 0.00052 0.00039 0.00042 0.00001 -0.00003 0.00003 0.00008 0.00005 0.00011 0.00009 0.00005 0.00011 -0.00012 -0.00006 -0.00001 -0.00022 -0.00016 -0.00011 -0.00018 -0.00012 -0.00007 -0.00008 0.00007 -0.00015 0.00001 -0.00009 -0.00011 -0.00006 -0.00008 2.37006 2.37136 2.82655 2.64247 2.67188 2.66711 2.72904 2.68378 2.95213 2.90940 2.93694 2.94600 2.09669 2.09402 2.92723 2.92752 2.10118 2.08585 2.08439 2.08685 2.08892 2.08783 2.08947 2.08528 2.08993 2.08993 2.56855 2.07056 2.56253 2.07114 2.06673 2.06198 2.06708 2.06273 1.96537 2.12668 2.18900 1.94463 2.12716 2.21140 2.00273 1.77758 1.93417 1.95523 1.90687 1.88127 2.12536 1.86709 1.82529 1.88790 1.88617 1.85552 1.99512 1.99710 1.80238 1.93604 1.85894 1.85800 2.19867 2.20545 1.87868 1.93532 1.90719 1.93377 1.89640 1.89437 1.89598 2.23272 2.19194 1.85852 1.95415 1.95307 1.91680 1.88311 1.86584 1.88755 1.95952 1.91757 1.94804 1.87679 1.87793 1.88079 2.22661 1.96104 2.09552 2.21157 1.93755 2.13406 2.06890 2.13905 2.07523 2.06724 2.14077 2.07517 2.11847 0.00240 -1.99495 -1.08968 3.07743 1.08007 3.13582 -0.00236 0.06361 -3.07457 -3.09391 0.05392 -0.02774 3.12009 3.11336 0.00021 -0.02715 -3.14030 -3.13699 0.00129 0.00346 -3.14145 -3.13525 0.00574 0.00760 -3.13460 -0.94659 1.23388 -3.08560 1.06910 -3.03362 -1.06991 -3.13071 -0.95025 1.01347 -3.11451 -0.00150 1.01996 -2.15022 -1.07839 2.03462 0.86261 2.95256 -1.24216 3.08600 -1.10724 0.98122 -1.06863 1.02132 3.10978 -1.04433 1.21529 -3.05621 3.06792 -0.95565 1.05605 1.06583 -2.95774 -0.94604 1.28842 -0.82834 -2.92482 -1.00126 -3.11802 1.06869 -3.01617 1.15025 -0.94622 -1.24968 2.94586 0.86060 1.03897 -1.04867 -3.13394 3.05447 0.96682 -1.11844 3.14155 -0.00179 -0.00670 3.13314 3.14029 -0.00226 -0.00064 3.14000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000020 0.005010 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.938166e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 8 10 5 10 13 8 10 14 6 8 9 7 17 18 11 12 19 20 21 22 23 24 25 26 27 28 15 29 16 30 31 32 33 34 1.2542 1.2549 1.4957 1.3983 1.4139 1.4113 1.4441 1.4202 1.5622 1.5396 1.5541 1.5589 1.1095 1.1081 1.5491 1.5492 1.1118 1.1038 1.103 1.1043 1.1054 1.1049 1.1057 1.1035 1.106 1.106 1.3592 1.0957 1.356 1.096 1.0937 1.0912 1.0939 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 5 5 10 8 8 10 3 3 3 6 6 8 5 5 5 7 7 17 6 6 6 11 11 12 1 1 4 5 5 5 20 20 21 2 2 3 7 7 7 23 23 24 7 7 7 26 26 27 3 3 15 4 4 16 13 13 31 14 14 33 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 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 13 13 10 14 14 6 8 9 8 9 9 7 17 18 17 18 18 11 12 19 12 19 19 4 5 5 20 21 22 21 22 22 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 15 29 29 16 30 30 31 32 32 33 34 34 112.6025 121.848 125.428 111.4121 121.8797 126.7082 114.7304 101.8483 110.8198 112.0326 109.2569 107.8003 121.7625 106.9724 104.5827 108.1699 108.0816 106.3172 114.3128 114.4241 103.2669 110.932 106.5055 106.4556 125.9714 126.3637 107.6439 110.8843 109.263 110.7997 108.6591 108.5449 108.633 127.9248 125.5817 106.4931 111.9639 111.9053 109.8227 107.8919 106.9046 108.1508 112.2693 109.8692 111.6118 107.5364 107.5955 107.7644 127.5777 112.3642 120.0573 126.7102 111.0195 122.2703 118.5326 122.5556 118.9118 118.4377 122.6536 118.9086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 10 10 10 13 13 13 5 5 13 13 5 5 10 10 10 10 14 14 8 8 14 14 8 8 10 10 3 3 3 8 8 8 9 9 9 3 3 6 6 9 9 3 3 3 6 6 6 8 8 8 5 5 5 17 17 17 18 18 18 6 6 6 12 12 12 19 19 19 6 6 6 11 11 11 19 19 19 3 3 29 29 4 4 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 14 14 14 5 5 5 5 5 5 10 10 10 10 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 6 8 9 6 8 9 2 4 2 4 15 29 15 29 1 5 1 5 2 3 2 3 16 30 16 30 7 17 18 7 17 18 7 17 18 1 4 1 4 1 4 20 21 22 20 21 22 20 21 22 11 12 19 11 12 19 11 12 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 31 32 31 32 33 34 33 121.3155 0.075 -114.3782 -62.4882 176.2713 61.818 179.6741 -0.0998 3.6396 -176.1343 -177.3202 3.0337 -1.6306 178.7233 178.3765 -0.0385 -1.5435 -179.9585 -179.6956 0.0851 0.2197 -179.9997 -179.6467 0.3203 0.4462 -179.5868 -54.2214 70.6981 -176.7867 61.2626 -173.818 -61.3028 -179.3504 -54.4309 58.0843 -178.427 -0.02 58.4778 -123.1152 -61.7612 116.6458 49.4091 169.1502 -71.1933 176.778 -63.4809 56.1755 -61.2495 58.4916 178.148 -59.8693 69.6048 -175.1357 175.76 -54.7659 60.4936 61.0379 -169.488 -54.2284 73.8205 -47.4587 -167.5816 -57.3726 -178.6518 61.2253 -172.8189 65.9018 -54.2211 -71.5943 168.7889 49.3092 59.5412 -60.0756 -179.5554 175.0185 55.4017 -64.0781 180.0024 -0.1066 -0.3757 179.5152 179.9303 -0.1231 -0.0332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:16,15,11,12,9,14,13,6,7,8,10,5,4,3,1,2/E:(3,4)/CRV:1.3,2.3,6.3,7.3,10.3,11.3,15.1,16.1/rA:34O1O1NNCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s5;s2s3s4;s7;s7;s3;s4;s13;s14;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.643203 0.000000 3.564441 2.358709 0.000000 2.334048 2.371605 2.296787 0.000000 2.494354 3.601150 1.502458 2.405853 0.000000 3.131238 4.650453 2.554679 3.537266 1.535645 0.000000 3.721889 4.751315 3.199514 3.834819 2.670820 1.546640 0.000000 1.202526 3.546447 2.383912 1.432192 1.560704 2.561433 3.199680 0.000000 3.070393 4.549353 2.486043 3.417655 1.532421 2.523346 3.977099 2.493086 0.000000 3.538178 1.205602 1.419946 1.452032 2.433502 3.565693 3.851247 2.390283 3.464198 0.000000 3.179500 4.795996 3.791209 3.455984 3.212568 2.570253 1.529977 2.954940 4.596705 3.930982 0.000000 4.806084 4.260788 3.115800 4.163434 3.306613 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0.26678 1.17433 0.81430 0.74895 0.60704 0.94383 0.94503 0.76697 0.17517 0.14655 0.25201 0.51348 0.27981 0.50802 0.25735 0.51140 0.29690 0.51013 0.24748 0.50840 0.24147 0.51334 0.26259 0.51667 0.25904 0.51348 0.24327 0.51479 0.26193 0.51551 0.24894 0.51515 0.26677 0.51660 0.26864 0.51630 0.25965 0.50739 0.23699 0.51802 0.26522 0.50773 0.21953 0.51659 0.26600 0.50770 0.21871 -2.6028 -0.8735 -0.2841 2.7601 -88.6081 -105.9523 -96.5058 1.1157 2.7777 -2.3472 8.4140 -8.9303 0.5163 1.1157 2.7777 -2.3472 17.8875 5.6088 -12.7741 -17.2416 2.2646 -3.7222 -5.5310 -7.6555 6.6965 -1.3585 -1687.7551 -1510.2701 -943.2819 -25.8349 91.8029 -24.0400 43.2134 53.3297 44.5935 -546.1869 -497.4483 -426.3141 20.2887 26.2136 10.4062 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 0 204.1405999999999 AuxInfo=1/0/N:16,15,11,12,9,14,13,6,7,8,10,5,4,3,1,2/E:(3,4)/CRV:1.3,2.3,6.3,7.3,10.3,11.3,15.1,16.1/rA:34O1O1NNCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s5;s2s3s4;s7;s7;s3;s4;s13;s14;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717695 0.000000 3.581665 2.384748 0.000000 2.375759 2.401916 2.277568 0.000000 2.496646 3.626570 1.495672 2.383133 0.000000 3.133777 4.715805 2.575376 3.543138 1.562219 0.000000 3.803729 4.871716 3.247811 3.909702 2.726683 1.558936 0.000000 1.254214 3.561368 2.356485 1.411299 1.539605 2.572053 3.276986 0.000000 3.066566 4.591434 2.510917 3.427683 1.554125 2.541118 4.022673 2.499721 0.000000 3.566917 1.254898 1.398303 1.444124 2.408295 3.577981 3.923457 2.359103 3.465444 0.000000 3.347435 4.948153 3.873794 3.594517 3.315017 2.611194 1.549051 3.110184 4.710536 4.047600 0.000000 4.943671 4.458433 3.225153 4.309943 3.402893 2.612943 1.549186 4.122702 4.749453 3.839216 2.552297 0.000000 4.907950 2.994359 1.413880 3.651557 2.543189 3.203761 3.840042 3.723871 3.116374 2.499279 4.820529 3.400856 0.000000 2.904477 3.025495 3.658278 1.420167 3.748596 4.805687 4.975127 2.475016 4.678767 2.560112 4.272290 5.385964 4.984199 0.000000 6.065871 2.977199 2.488071 4.436952 3.834299 4.495849 4.898046 4.832778 4.372966 3.054147 5.808144 4.108186 1.359226 5.604609 0.000000 4.260343 2.993223 4.425414 2.481542 4.858317 5.934650 5.957671 3.752435 5.797866 3.094788 5.236286 6.094590 5.586253 1.356032 5.912060 0.000000 4.121700 5.178093 2.885795 4.386344 2.164143 1.109520 2.177169 3.499137 2.687186 4.135354 3.540853 2.804420 3.010510 5.730440 4.267541 6.798105 0.000000 2.849811 5.559471 3.462719 3.996273 2.130754 1.108100 2.174964 2.750906 2.679412 4.351658 2.849050 3.534130 4.194176 5.119321 5.523422 6.367208 1.774758 0.000000 4.512022 5.967245 4.235417 4.964861 3.570800 2.112346 1.111841 4.185709 4.642129 5.016256 2.148111 2.147560 4.663680 5.999363 5.724702 7.017594 2.413420 2.367487 0.000000 3.368056 4.341541 2.699693 3.356566 2.203800 3.513015 4.894591 2.757920 1.103802 3.357620 5.438381 5.481828 3.307354 4.476398 4.364799 5.474986 3.698546 3.707750 5.624013 0.000000 2.797059 5.464176 3.449446 3.904947 2.182436 2.794393 4.284266 2.709872 1.103020 4.275967 4.816632 5.295824 4.167315 4.998497 5.454687 6.233228 3.059548 2.468405 4.746180 1.792787 0.000000 4.094052 5.093471 2.868726 4.321452 2.203132 2.757681 4.255496 3.475825 1.104344 4.069944 5.239590 4.811512 2.959957 5.647168 4.173065 6.700604 2.434994 3.003817 4.730852 1.792578 1.792934 0.000000 3.098792 4.078624 3.461838 2.766430 3.184597 3.006713 2.214155 2.677340 4.669679 3.280964 1.105436 2.806274 4.554652 3.302220 5.423182 4.168238 3.986265 3.404060 3.089847 5.201089 4.906777 5.321588 0.000000 2.852180 5.584577 4.379980 3.814848 3.484406 2.806406 2.212989 3.041594 4.664185 4.565854 1.104868 3.526182 5.442261 4.373146 6.549373 5.485111 3.814142 2.605845 2.545621 5.411440 4.518297 5.293265 1.786947 0.000000 4.372278 5.639683 4.790185 4.517185 4.374244 3.545481 2.187206 4.182615 5.784190 4.892675 1.105728 2.804381 5.615872 5.038388 6.481650 5.847927 4.340665 3.778613 2.436994 6.525814 5.890841 6.248502 1.776364 1.790119 0.000000 4.809677 3.445792 2.674168 3.664596 3.260337 2.994105 2.216618 3.823821 4.687028 3.003897 2.827112 1.103506 2.934998 4.687258 3.458226 5.236334 3.310865 3.997696 3.091671 5.224615 5.369414 4.862683 2.630761 3.843700 3.181379 0.000000 5.703129 5.193557 4.266501 5.103466 4.439514 3.549127 2.188101 4.988018 5.816465 4.707086 2.795824 1.105967 4.430065 6.014203 4.979722 6.624709 3.759332 4.331530 2.444805 6.560515 6.296798 5.890310 3.138710 3.819761 2.592906 1.782233 0.000000 5.573292 4.852358 3.383883 4.950984 3.647113 2.816878 2.210260 4.693221 4.750684 4.272959 3.524991 1.105967 3.117743 6.156236 3.756844 6.865904 2.556430 3.786317 2.528896 5.509343 5.376729 4.557972 3.834088 4.391385 3.818051 1.782907 1.786815 0.000000 5.128153 4.058096 2.092501 4.345646 2.633286 2.931783 3.768262 4.075589 2.896624 3.407387 4.992333 3.485144 1.095711 5.743996 2.130721 6.492342 2.386803 3.846941 4.381483 3.324915 3.871850 2.391496 4.960506 5.528014 5.791165 3.361978 4.532292 2.952447 0.000000 2.477775 4.082266 4.334921 2.082009 4.056080 4.983495 5.188256 2.564661 4.866944 3.452485 4.305331 5.866377 5.726628 1.096025 6.495933 2.151080 5.990824 5.061884 6.109069 4.733069 4.943045 5.914488 3.468879 4.135094 5.070887 5.325900 6.459042 6.683484 6.358748 0.000000 7.003365 4.039472 3.443989 5.503054 4.651973 5.134592 5.544356 5.796209 5.016748 4.140171 6.613808 4.653264 2.112773 6.694382 1.093694 6.996120 4.691216 6.154212 6.237474 5.050959 6.090206 4.595082 6.337587 7.372077 7.234144 4.159943 5.460482 4.068659 2.430481 7.571593 0.000000 6.248619 2.336813 2.815810 4.293998 4.296491 5.108004 5.360026 4.995748 4.968166 2.850869 6.029482 4.511865 2.152757 5.258439 1.091171 5.326243 5.070147 6.131852 6.286466 4.814356 6.038011 4.961073 5.463861 6.808463 6.656557 3.649963 5.284795 4.369869 3.117006 6.248888 1.881689 0.000000 4.866440 4.052952 5.494561 3.441216 5.820107 6.851769 6.819781 4.582699 6.713334 4.182691 5.930315 7.025160 6.677392 2.109054 6.994697 1.093873 7.768075 7.189723 7.841068 6.366490 7.046553 7.665695 4.874216 6.077380 6.457539 6.198366 7.476214 7.854024 7.571296 2.462371 8.074928 6.374036 0.000000 4.945545 2.340416 4.269489 2.802539 5.025201 6.127235 6.114742 4.201416 5.989438 2.871308 5.583283 5.984313 5.227703 2.151206 5.314786 1.091577 6.873439 6.721911 7.210500 5.626450 6.591877 6.773525 4.502452 6.011743 6.157000 5.008780 6.512564 6.668003 6.228849 3.131892 6.366266 4.586780 1.882162 0.000000 0.5957473 0.5187737 0.4158544 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 8316 LenP2D= 27793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.63D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 194 194 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.555513551358 -726.299206527938 0.256307023420 -726.874597972214 -0.575391444275 -727.024723421288 -0.150125449074 -727.051795273903 -0.027071852615 -727.060195733094 -0.008400459192 -727.060667333906 -0.000471600812 -727.060683910732 -0.000016576826 -727.060689360276 -0.000005449544 -727.060757493641 -0.000068133365 -727.060757663799 -0.000000170158 -727.060757882350 -0.000000218551 -727.060758096279 -0.000000213929 -727.060758134661 -0.000000038382 -727.060758136579 -0.000000001918 -727.060758136708 -0.000000000129 -727.060758136718 -0.000000000010 -727.060758136750 -0.000000000032 -727.060758137 18 7.240754798364e+02 -4.096508799715e+03 1.444013979522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02402231e+00 -3.43670200e-01 -1.11788040e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 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 0.020610057 -0.069670576 -0.016513138 0.024717658 0.062693304 0.020885912 0.002328318 -0.005884589 0.002572407 -0.001892903 -0.002420209 -0.001126895 0.013129998 0.006349585 -0.000350275 -0.010094319 -0.009957644 0.002065358 -0.008483755 -0.005847649 0.002036561 -0.016398556 0.078080692 0.015716791 -0.001004651 -0.002209939 -0.011597568 -0.032115212 -0.066011861 -0.024466923 0.004092840 -0.006794005 0.004338587 0.000083927 0.003759408 0.005604767 0.012944567 -0.025207734 -0.006683771 -0.025977269 -0.016863250 -0.008524432 0.001145851 0.028537001 0.007016211 0.016674763 0.023155065 0.008612079 0.000524062 0.000565199 -0.001609531 0.001686355 0.004090928 -0.001228033 0.005290397 0.005299459 -0.004206572 0.003680133 0.002577540 0.000179023 0.000354100 -0.003684552 0.001680902 -0.006074899 0.001537948 0.001889131 0.003855110 0.004607138 -0.001341145 0.000677304 -0.004133067 -0.002109926 -0.001095195 -0.000882512 0.006135771 0.003157574 0.002588334 -0.001408205 -0.000526079 -0.002014704 0.006290335 -0.006299317 0.002576489 -0.001867590 0.000292125 0.001453093 0.000260566 -0.001280189 0.002528405 0.000545622 -0.013802783 0.000873657 -0.001955126 0.006474475 -0.003054579 0.000261365 0.009823612 -0.008738868 -0.000684707 -0.006498097 0.002102493 -0.000417550 0.078080692 0.016710387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.075982540603 -727.076000832953 -0.000018292350 -727.076000656168 0.000000176785 -727.076000883411 -0.000000227243 -727.076000904111 -0.000000020700 -727.076000906469 -0.000000002358 -727.076000906867 -0.000000000397 -727.076000906895 -0.000000000028 -727.076000906899 -0.000000000004 -727.076000907 9 7.235100815727e+02 -4.070258231553e+03 1.431158367847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13252 0.85913 0.97559 0.85986 1.28233 1.05835 1.03525 0.40563 0.23621 0.36153 1.13252 0.85917 0.97440 0.85639 1.26704 1.06731 1.04774 0.40595 0.25901 0.37629 1.15913 0.83104 0.81441 0.74520 0.97261 0.97267 1.15603 0.07609 0.11371 0.39279 1.15919 0.83096 0.82636 0.72913 0.99317 0.98724 1.11599 0.13069 0.07423 0.40004 1.17440 0.81385 0.73396 0.53368 0.89960 0.75662 0.89535 0.04692 -0.03299 0.01727 1.17433 0.81412 0.72471 0.64721 0.87453 0.90025 0.87312 0.17020 0.17919 0.05360 1.17435 0.81416 0.72296 0.56575 0.88323 0.87991 0.83736 0.05044 0.03896 0.06346 1.17451 0.81390 0.78754 0.27699 0.90110 0.84451 0.74348 0.09727 0.07345 0.16600 1.17424 0.81424 0.72537 0.71278 0.92211 0.94547 0.84285 0.21033 0.22285 0.11419 1.17444 0.81433 0.78891 0.13227 0.84668 0.85291 0.80740 0.13427 0.05964 0.14736 1.17424 0.81431 0.72313 0.71028 0.87496 0.91575 0.91755 0.13593 0.23167 0.20634 1.17425 0.81431 0.72365 0.70381 0.91741 0.88193 0.90510 0.23607 0.14195 0.19375 1.17440 0.81428 0.76851 0.35829 0.84747 0.92245 0.82264 0.07484 -0.01324 0.22965 1.17440 0.81432 0.76765 0.36726 0.79490 0.97804 0.81785 0.00747 0.06323 0.22094 1.17436 0.81431 0.74605 0.61904 0.95177 0.90640 0.77603 0.21035 0.12858 0.27063 1.17438 0.81431 0.74973 0.61655 0.92992 0.93811 0.75921 0.17113 0.15496 0.25321 0.51342 0.28601 0.50976 0.25752 0.51644 0.29197 0.50841 0.25301 0.50636 0.24237 0.51024 0.27185 0.51312 0.26609 0.51001 0.25823 0.51090 0.27513 0.51168 0.25479 0.51116 0.27554 0.51179 0.28178 0.51750 0.26723 0.50913 0.23546 0.51190 0.27704 0.50446 0.22093 0.51093 0.27629 0.50464 0.22135 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N 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 -0.206397 -0.245806 -0.233677 -0.247015 0.161350 -0.411251 -0.030571 0.121242 -0.684427 0.241784 -0.704164 -0.692235 0.000691 -0.006064 -0.597527 -0.561519 0.200574 0.232716 0.191596 0.238576 0.251270 0.217911 0.220794 0.231763 0.213973 0.233526 0.213304 0.206424 0.215270 0.255415 0.211063 0.274618 0.212783 0.274010 0.00000 -1.13289375e+00 -3.88377095e-01 -1.02648155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8795 -0.9872 -0.2609 3.0552 -88.4228 -107.4754 -96.8693 0.6632 2.9058 -3.1948 9.1664 -9.8863 0.7199 0.6632 2.9058 -3.1948 14.6367 -3.0447 -9.0942 -21.3890 -0.2071 -3.8373 -7.6943 -8.8569 7.3818 -1.3005 -1714.7872 -1558.2960 -986.0769 -41.3421 106.0684 -29.2396 56.4971 68.2297 59.7078 -563.4437 -515.1775 -444.0596 23.0778 35.1346 11.1639 0 -727.0760009 3.996E-9 2.606E-5 6.8149897,-7.350185,0.5351953,0.4930956,2.1603719,-2.3752729 C01 [X(C12H18N2O2)] -1.1328937 -0.3883771 -0.1026482 @ -0.000014131 0.000029292 -0.000012061 -0.000020083 -0.000001588 0.000024611 0.000005070 0.000007514 -0.000014534 -0.000047576 0.000028051 -0.000007450 -0.000026110 -0.000015136 -0.000020553 0.000052357 0.000024633 -0.000033651 0.000010910 -0.000009864 -0.000009423 -0.000042070 -0.000123825 0.000034456 0.000009886 -0.000024172 -0.000017319 0.000073696 0.000085578 -0.000014513 0.000026579 0.000019334 0.000011537 -0.000009035 0.000002420 -0.000002331 -0.000014545 0.000034791 0.000009840 0.000047202 0.000004963 0.000007965 0.000000106 -0.000010852 -0.000001708 0.000002639 -0.000011518 0.000009256 0.000000884 -0.000003275 -0.000003547 -0.000007986 -0.000013036 0.000019237 -0.000043128 -0.000030343 0.000012958 -0.000010924 -0.000012321 0.000004313 0.000001869 0.000013590 -0.000013448 0.000036733 -0.000004880 -0.000001760 -0.000029631 -0.000024498 0.000008025 -0.000016566 0.000027034 0.000017254 -0.000004479 0.000002579 -0.000031380 -0.000023491 -0.000017550 0.000025722 -0.000000157 0.000008357 -0.000029343 0.000027330 -0.000008949 0.000012051 0.000020333 -0.000010257 0.000006927 -0.000021098 0.000019796 0.000004452 0.000040727 0.000003979 -0.000002511 -0.000030466 0.000004392 -0.000009516 -0.000022895 0.000026886 0.000017439 0.000028050 -0.000021126 -0.000000996 204.1405999999999 AuxInfo=1/0/N:16,15,11,12,9,14,13,6,7,8,10,5,4,3,1,2/E:(3,4)/CRV:1.3,2.3,6.3,7.3,10.3,11.3,15.1,16.1/rA:34O1O1NNCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s5;s2s3s4;s7;s7;s3;s4;s13;s14;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000294548 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:16,15,11,12,9,14,13,6,7,8,10,5,4,3,1,2/E:(3,4)/CRV:1.3,2.3,6.3,7.3,10.3,11.3,15.1,16.1/rA:34O1O1NNCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s5;s2s3s4;s7;s7;s3;s4;s13;s14;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2901.inp" -scrdir="/scratch/" chk=000294548-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 14 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000087 0.107652 0.029615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.749423e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1188.5137931203 196 456 196 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:16,15,11,12,9,14,13,6,7,8,10,5,4,3,1,2/E:(3,4)/CRV:1.3,2.3,6.3,7.3,10.3,11.3,15.1,16.1/rA:34O1O1NNCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s5;s2s3s4;s7;s7;s3;s4;s13;s14;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717695 0.000000 3.581665 2.384748 0.000000 2.375759 2.401916 2.277568 0.000000 2.496646 3.626570 1.495672 2.383133 0.000000 3.133777 4.715805 2.575376 3.543138 1.562219 0.000000 3.803729 4.871716 3.247810 3.909701 2.726682 1.558935 0.000000 1.254214 3.561368 2.356485 1.411299 1.539605 2.572054 3.276986 0.000000 3.066565 4.591434 2.510917 3.427683 1.554125 2.541119 4.022673 2.499721 0.000000 3.566917 1.254898 1.398303 1.444124 2.408294 3.577981 3.923457 2.359103 3.465444 0.000000 3.347435 4.948153 3.873794 3.594517 3.315017 2.611194 1.549051 3.110184 4.710536 4.047600 0.000000 4.943671 4.458432 3.225152 4.309942 3.402893 2.612943 1.549186 4.122702 4.749453 3.839215 2.552296 0.000000 4.907950 2.994359 1.413880 3.651556 2.543188 3.203760 3.840041 3.723871 3.116374 2.499279 4.820528 3.400856 0.000000 2.904477 3.025495 3.658278 1.420167 3.748596 4.805687 4.975126 2.475017 4.678767 2.560112 4.272290 5.385964 4.984199 0.000000 6.065871 2.977199 2.488070 4.436951 3.834299 4.495849 4.898046 4.832778 4.372966 3.054147 5.808144 4.108186 1.359226 5.604609 0.000000 4.260343 2.993223 4.425414 2.481542 4.858316 5.934650 5.957671 3.752435 5.797866 3.094788 5.236286 6.094589 5.586253 1.356031 5.912060 0.000000 4.121699 5.178093 2.885795 4.386344 2.164143 1.109520 2.177169 3.499137 2.687186 4.135354 3.540854 2.804420 3.010510 5.730440 4.267541 6.798104 0.000000 2.849811 5.559471 3.462719 3.996273 2.130755 1.108100 2.174964 2.750906 2.679412 4.351658 2.849051 3.534130 4.194176 5.119322 5.523422 6.367208 1.774758 0.000000 4.512022 5.967245 4.235417 4.964861 3.570799 2.112345 1.111841 4.185709 4.642129 5.016256 2.148111 2.147560 4.663679 5.999363 5.724702 7.017593 2.413421 2.367486 0.000000 3.368056 4.341541 2.699693 3.356566 2.203800 3.513015 4.894592 2.757921 1.103802 3.357620 5.438381 5.481829 3.307354 4.476398 4.364799 5.474986 3.698547 3.707751 5.624014 0.000000 2.797058 5.464176 3.449446 3.904947 2.182436 2.794394 4.284266 2.709872 1.103021 4.275968 4.816633 5.295824 4.167315 4.998498 5.454687 6.233228 3.059547 2.468405 4.746179 1.792788 0.000000 4.094052 5.093472 2.868727 4.321452 2.203132 2.757681 4.255496 3.475825 1.104344 4.069945 5.239590 4.811513 2.959957 5.647169 4.173066 6.700605 2.434994 3.003818 4.730852 1.792579 1.792935 0.000000 3.098792 4.078624 3.461838 2.766430 3.184597 3.006713 2.214156 2.677340 4.669679 3.280963 1.105437 2.806274 4.554652 3.302219 5.423182 4.168237 3.986265 3.404060 3.089847 5.201089 4.906777 5.321589 0.000000 2.852180 5.584577 4.379980 3.814848 3.484406 2.806406 2.212989 3.041594 4.664185 4.565854 1.104868 3.526182 5.442260 4.373146 6.549373 5.485111 3.814143 2.605845 2.545621 5.411441 4.518297 5.293265 1.786947 0.000000 4.372279 5.639683 4.790185 4.517185 4.374244 3.545481 2.187207 4.182615 5.784191 4.892675 1.105728 2.804381 5.615872 5.038388 6.481651 5.847926 4.340666 3.778614 2.436994 6.525815 5.890841 6.248502 1.776364 1.790118 0.000000 4.809677 3.445792 2.674169 3.664596 3.260337 2.994105 2.216618 3.823822 4.687028 3.003897 2.827112 1.103505 2.934997 4.687259 3.458226 5.236334 3.310865 3.997696 3.091671 5.224615 5.369415 4.862684 2.630762 3.843700 3.181380 0.000000 5.703129 5.193557 4.266501 5.103465 4.439514 3.549127 2.188101 4.988018 5.816465 4.707085 2.795824 1.105967 4.430064 6.014203 4.979722 6.624709 3.759332 4.331529 2.444805 6.560515 6.296798 5.890310 3.138711 3.819761 2.592906 1.782232 0.000000 5.573292 4.852359 3.383884 4.950984 3.647112 2.816878 2.210260 4.693221 4.750685 4.272959 3.524991 1.105968 3.117743 6.156236 3.756845 6.865904 2.556430 3.786317 2.528895 5.509344 5.376729 4.557973 3.834089 4.391385 3.818051 1.782907 1.786815 0.000000 5.128152 4.058096 2.092500 4.345645 2.633285 2.931782 3.768261 4.075589 2.896624 3.407387 4.992333 3.485144 1.095711 5.743996 2.130722 6.492342 2.386803 3.846941 4.381482 3.324915 3.871850 2.391496 4.960506 5.528014 5.791165 3.361978 4.532292 2.952448 0.000000 2.477775 4.082266 4.334921 2.082009 4.056080 4.983495 5.188256 2.564661 4.866943 3.452486 4.305331 5.866377 5.726628 1.096025 6.495933 2.151080 5.990824 5.061884 6.109069 4.733069 4.943045 5.914488 3.468879 4.135093 5.070887 5.325901 6.459042 6.683485 6.358747 0.000000 7.003365 4.039473 3.443988 5.503054 4.651973 5.134592 5.544356 5.796210 5.016748 4.140171 6.613808 4.653264 2.112774 6.694382 1.093694 6.996120 4.691216 6.154212 6.237474 5.050959 6.090206 4.595083 6.337587 7.372077 7.234144 4.159943 5.460482 4.068660 2.430482 7.571594 0.000000 6.248619 2.336813 2.815810 4.293998 4.296491 5.108003 5.360026 4.995749 4.968166 2.850869 6.029482 4.511864 2.152758 5.258440 1.091171 5.326243 5.070147 6.131852 6.286466 4.814356 6.038012 4.961074 5.463861 6.808463 6.656557 3.649962 5.284794 4.369870 3.117006 6.248889 1.881689 0.000000 4.866440 4.052952 5.494561 3.441216 5.820107 6.851769 6.819781 4.582699 6.713334 4.182691 5.930315 7.025159 6.677392 2.109054 6.994697 1.093873 7.768075 7.189723 7.841068 6.366489 7.046553 7.665696 4.874216 6.077380 6.457538 6.198366 7.476214 7.854024 7.571295 2.462371 8.074927 6.374036 0.000000 4.945545 2.340416 4.269490 2.802539 5.025202 6.127236 6.114742 4.201416 5.989438 2.871309 5.583283 5.984313 5.227704 2.151206 5.314787 1.091577 6.873440 6.721912 7.210500 5.626450 6.591878 6.773525 4.502452 6.011743 6.157000 5.008781 6.512564 6.668004 6.228849 3.131892 6.366267 4.586781 1.882162 0.000000 C12H18N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:16,15,11,12,9,14,13,6,7,8,10,5,4,3,1,2/E:(3,4)/CRV:1.3,2.3,6.3,7.3,10.3,11.3,15.1,16.1/rA:34O1O1NNCCCC3CC3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s4s5;s5;s2s3s4;s7;s7;s3;s4;s13;s14;s6;s6;s7;s9;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5957474 0.5187737 0.4158545 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 8316 LenP2D= 27793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.63D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -726.571372648038 -726.174212870726 0.397159777312 -726.853246128628 -0.679033257902 -727.030037824183 -0.176791695555 -727.062313782226 -0.032275958043 -727.075324816785 -0.013011034560 -727.075982671359 -0.000657854574 -727.076005344253 -0.000022672894 -727.076012785341 -0.000007441088 -727.076035183788 -0.000022398447 -727.076034780870 0.000000402918 -727.076035558480 -0.000000777610 -727.076035677324 -0.000000118844 -727.076035707637 -0.000000030313 -727.076035709805 -0.000000002169 -727.076035710046 -0.000000000241 -727.076035710044 0.000000000002 -727.076035710056 -0.000000000012 -727.076035710 18 7.235098442903e+02 -4.070257466274e+03 1.431157793154e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203011. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 2.85D+02 8.94D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 8.44D+01 1.87D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 2.21D-01 5.57D-02. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 1.08D-04 7.25D-04. 59 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 1.26D-08 8.72D-06. 5 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 8.73D-13 7.33D-08. 1 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 3.38D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 473 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.377 5.708 162.492 20.484 -16.391 119.967 284.821 -9.827 315.693 58.935 -68.023 203.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2318.200S 2018-04-17T12:29:43.000+02:00 -18.76997 -18.76205 -14.07400 -14.06235 -10.04926 -10.02773 -9.98508 -9.95187 -9.95057 -9.91828 -9.91450 -9.91300 -9.89912 -9.89354 -9.88322 -9.88319 -1.00246 -0.97448 -0.91520 -0.87224 -0.75792 -0.72926 -0.71113 -0.68293 -0.63393 -0.61919 -0.61637 -0.61305 -0.56428 -0.54791 -0.51501 -0.49439 -0.46929 -0.45453 -0.43637 -0.41996 -0.40941 -0.40344 -0.39784 -0.39348 -0.38903 -0.37811 -0.37638 -0.37193 -0.36637 -0.35627 -0.34586 -0.34427 -0.33950 -0.33228 -0.32535 -0.30695 -0.29468 -0.29348 -0.28743 -0.27414 -0.24532 -0.22818 -0.22317 -0.19989 -0.07354 -0.05780 -0.01202 0.03068 0.05303 0.07536 0.07988 0.08781 0.09869 0.10566 0.11043 0.11131 0.12330 0.12598 0.12701 0.13249 0.14150 0.14353 0.14828 0.15171 0.16222 0.16610 0.16791 0.17222 0.18637 0.19120 0.19503 0.20292 0.20977 0.21215 0.21987 0.23046 0.23346 0.24372 0.25324 0.25597 0.25767 0.26664 0.27018 0.28939 0.29884 0.30747 0.30904 0.31418 0.32246 0.32890 0.33763 0.34538 0.35328 0.35434 0.36789 0.37620 0.38319 0.39064 0.40360 0.41440 0.43072 0.44459 0.45359 0.45499 0.46432 0.47204 0.49017 0.49836 0.50102 0.51227 0.51883 0.53063 0.53997 0.55766 0.55847 0.57944 0.62283 0.62693 0.66178 0.70558 0.71536 0.73050 0.74966 0.77952 0.78501 0.79929 0.81017 0.83133 0.85050 0.87927 0.88828 0.89744 0.92252 0.93534 0.95110 0.95786 0.98253 1.00682 1.00933 1.03266 1.04829 1.06582 1.07758 1.09627 1.12256 1.13684 1.14765 1.16339 1.16975 1.17462 1.19477 1.22225 1.24454 1.26008 1.27726 1.30455 1.31394 1.36098 1.37829 1.40688 1.45181 1.57083 1.69615 1.76517 22.35539 22.39984 22.41213 22.44287 22.52731 22.59864 22.61977 22.64417 22.65261 22.66538 22.66924 22.68878 31.46703 31.54877 41.54136 41.56628 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N 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 -0.206450 -0.245799 -0.233676 -0.246966 0.161196 -0.411351 -0.030508 0.121211 -0.684221 0.241868 -0.703931 -0.692325 0.000584 -0.006090 -0.597453 -0.561486 0.200600 0.232734 0.191567 0.238567 0.251258 0.217874 0.220739 0.231683 0.213917 0.233547 0.213352 0.206426 0.215247 0.255240 0.211080 0.274663 0.212836 0.274065 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C C C C C -0.206450 -0.245799 -0.233676 -0.246966 0.161196 0.021983 0.161059 0.121211 0.023478 0.241868 -0.037591 -0.039000 0.215831 0.249150 -0.111710 -0.074585 0.00000 1.14766580e+00 -1.29497762e-01 3.33073707e-01 1.67376674e+02 5.70833353e+00 1.62491653e+02 2.04844319e+01 -1.63910049e+01 1.19966710e+02 -18.9257 -0.0011 -0.0008 -0.0007 9.9481 11.4654 22.5485 55.0302 78.3790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4499 54.9560 78.2693 88.7828 125.8380 154.4090 156.0269 175.7595 180.6915 209.6222 219.2320 236.1128 245.5856 254.7941 257.5357 278.3538 297.6488 355.7372 365.3279 371.8380 409.3392 417.3490 423.1401 518.1517 567.4694 578.5954 613.2045 657.0659 687.5109 694.1884 719.2175 749.8000 773.1233 857.6846 883.2262 900.5511 904.3747 918.1675 934.5850 949.1731 964.8417 971.8984 992.7065 996.6068 1001.9003 1035.8108 1073.6499 1089.5325 1108.7639 1114.0204 1164.9587 1196.7369 1207.4839 1221.6530 1267.9893 1308.8960 1310.7164 1317.3974 1337.9063 1355.1999 1363.2315 1380.3891 1384.7825 1389.4224 1403.2797 1411.7037 1413.2235 1446.7718 1462.0108 1469.0108 1471.5141 1480.2357 1482.2925 1494.0713 1630.6309 1645.5888 1657.9123 1690.3332 2949.0112 2976.4077 2978.3552 2982.7655 2993.7566 3033.2731 3066.6883 3069.9078 3080.5296 3089.2623 3094.7393 3106.0398 3122.7730 3124.0085 3143.8609 3149.4021 3246.8601 3249.0901 2.9064 4.0562 3.3756 6.1425 2.6324 3.1300 2.3276 3.3027 2.1642 1.4445 1.8583 3.1760 1.1534 1.1063 2.9270 3.7134 3.4277 4.3527 2.2538 2.2513 3.8259 3.6205 3.9055 4.0221 3.7868 3.6014 4.6044 2.4359 2.1919 2.4138 3.6617 3.9394 3.0705 2.2933 2.5754 1.6984 1.4094 1.3113 1.3863 2.3030 1.4714 1.0942 1.8463 1.7731 1.0885 2.2134 2.4281 2.0974 1.9589 2.9630 2.6867 2.5082 2.6844 3.7413 1.4210 1.7113 1.5811 1.6299 1.4321 1.6955 1.6537 2.0248 1.2070 1.2545 1.2128 1.2131 1.3257 1.0799 1.0460 1.0545 1.0658 1.0498 1.0569 1.0543 6.9034 4.9911 6.4412 9.8484 1.0804 1.0569 1.0358 1.0429 1.0349 1.0998 1.0995 1.0987 1.1001 1.0985 1.1006 1.1007 1.0605 1.0593 1.0922 1.0955 1.1155 1.1153 0.0008 0.0072 0.0122 0.0285 0.0246 0.0440 0.0334 0.0601 0.0416 0.0374 0.0526 0.1043 0.0410 0.0423 0.1144 0.1695 0.1789 0.3245 0.1772 0.1834 0.3777 0.3716 0.4120 0.6362 0.7185 0.7104 1.0201 0.6196 0.6104 0.6853 1.1160 1.3049 1.0813 0.9939 1.1837 0.8116 0.6792 0.6513 0.7134 1.2225 0.8070 0.6090 1.0720 1.0376 0.6438 1.3992 1.6491 1.4669 1.4188 2.1665 2.1483 2.1165 2.3060 3.2898 1.3461 1.7274 1.6004 1.6666 1.5104 1.8347 1.8107 2.2732 1.3637 1.4268 1.4071 1.4244 1.5600 1.3318 1.3173 1.3407 1.3597 1.3552 1.3682 1.3866 10.8149 7.9633 10.4314 16.5791 5.5359 5.5167 5.4133 5.4668 5.4649 5.9620 6.0922 6.1007 6.1508 6.1766 6.2106 6.2566 6.0934 6.0909 6.3603 6.4022 6.9287 6.9366 0.0224 0.3589 0.6312 1.8218 1.7590 1.3841 3.3373 0.9256 1.8893 0.3755 0.2916 1.8392 0.0670 0.2174 1.1297 0.2616 1.4255 10.3214 1.9781 0.6214 1.6410 2.2213 2.6087 15.1976 13.6765 21.0761 6.7827 23.4344 2.1426 1.6135 0.2455 0.9065 2.6008 2.0003 1.1152 7.1896 68.3459 0.1339 68.3099 4.0997 0.7651 41.2145 23.8381 23.0652 46.6722 13.1314 19.5216 6.9567 0.9080 4.2967 17.2922 48.7731 71.6436 4.5401 14.2072 103.7799 45.3573 26.2400 6.6523 143.6283 100.3013 264.5428 10.1647 53.6918 19.1140 0.5243 12.3368 7.0984 3.3964 4.6240 12.1639 39.0738 5.8410 12.0576 130.2046 158.4240 285.6191 73.4654 20.8847 45.7479 31.6888 12.3833 18.2697 13.2377 15.3933 67.1558 22.3952 47.1067 19.9859 13.2235 0.3151 2.1789 15.5862 8.7976 5.8032 5.4132 8 8 7 7 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 0.00 -0.02 0.00 -0.04 -0.01 0.01 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 -0.01 -0.01 -0.02 -0.01 -0.04 0.02 0.04 -0.01 0.02 -0.01 -0.01 0.00 -0.03 0.03 -0.02 -0.03 -0.02 0.00 -0.05 0.17 -0.09 0.28 -0.01 0.07 0.00 -0.03 -0.07 -0.04 0.00 0.06 -0.02 -0.02 -0.06 -0.06 0.00 0.09 0.00 -0.08 0.07 -0.08 -0.05 0.01 -0.04 -0.15 0.06 -0.05 0.02 -0.04 0.00 0.04 0.00 -0.04 0.07 -0.03 0.03 0.32 -0.12 -0.22 0.17 -0.14 -0.05 0.18 -0.09 0.39 0.14 0.06 0.27 -0.02 0.07 0.38 -0.17 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