Gaussian 09 GINC-KIMIK2031 CBGUSER 000248834 EM64L-G09RevD.01 26-Jan-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 212.16259999999988 0 1 AuxInfo=1/0/N:17,15,16,10,7,13,14,9,5,8,11,6,12,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.2,17.1/rA:33O1N2NCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s4;s6;s7s9;s4;s1s3s8;s11;s11;s13;s14;s15s16;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20722.inp" -scrdir="/scratch/" chk=000248834.chk nprocshared=4 mem=7GB #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 000248834 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 16 14 14 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 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 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 2 2 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 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 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 12 3 6 12 30 5 6 8 11 7 18 19 9 10 20 21 12 22 23 10 24 25 26 27 13 14 15 28 16 29 17 31 17 32 33 1.2162 1.3711 1.3039 1.413 1.0266 1.5517 1.5324 1.5539 1.5283 1.5323 1.1073 1.1089 1.5072 1.5326 1.1086 1.1063 1.5062 1.1136 1.1145 1.5329 1.1126 1.1112 1.1066 1.1079 1.4038 1.4034 1.3976 1.0901 1.3973 1.0902 1.3979 1.0894 1.3978 1.089 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 12 5 5 5 6 6 8 4 4 4 7 7 18 2 2 4 5 5 5 10 10 20 4 4 4 12 12 22 6 6 6 10 10 24 7 7 7 9 9 26 4 4 13 1 1 3 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 12 30 30 6 8 11 8 11 11 7 18 19 18 19 19 4 9 9 10 20 21 20 21 21 12 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 14 14 3 8 8 15 28 28 16 29 29 17 31 31 17 32 32 16 33 33 119.9651 125.3365 113.9925 120.671 107.7983 107.9474 112.7915 111.19 109.5731 107.5657 112.3567 110.0025 109.0185 110.0748 109.1928 105.9854 125.5376 116.9548 117.4683 110.6096 110.0852 109.8555 109.9707 110.143 106.0798 116.495 110.6366 109.8007 106.7441 108.311 104.0904 111.5475 108.1129 110.8783 110.1984 110.086 105.8432 110.7807 110.2827 110.1344 109.7263 109.801 106.0054 120.403 120.6618 118.8871 118.5481 124.6679 116.7211 120.4535 120.6391 118.9061 120.5718 120.1815 119.2467 120.3173 119.6984 119.9838 120.2249 119.7966 119.9783 119.5373 120.2243 120.2378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 3 3 2 2 30 30 6 6 6 8 8 8 11 11 11 5 5 8 8 11 11 5 5 5 6 6 6 11 11 11 5 5 6 6 8 8 4 4 4 18 18 18 19 19 19 2 2 2 4 4 4 5 5 5 20 20 20 21 21 21 4 4 22 22 23 23 6 6 6 24 24 24 25 25 25 4 4 14 14 4 4 13 13 11 11 28 28 11 11 29 29 13 13 31 31 14 14 32 32 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 6 6 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 30 4 9 1 8 1 8 7 18 19 7 18 19 7 18 19 2 9 2 9 2 9 12 22 23 12 22 23 12 22 23 13 14 13 14 13 14 10 20 21 10 20 21 10 20 21 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 1 3 1 3 1 3 7 26 27 7 26 27 7 26 27 15 28 15 28 16 29 16 29 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 6.5466 -173.4579 -1.2419 176.4124 -177.2285 5.5193 2.7763 -174.4759 -53.3775 -176.3806 67.8045 -173.5783 63.4185 -52.3964 67.723 -55.2801 -171.0951 -132.389 49.9675 -14.2536 168.1029 104.5216 -73.1219 142.566 20.4453 -93.8904 24.5207 -97.6 148.0643 -95.4527 142.4266 28.0909 -153.4489 29.1011 -33.3637 149.1863 87.6302 -89.8198 59.6186 -62.1192 -178.5807 -177.4189 60.8433 -55.6182 -61.4634 176.7988 60.3374 131.7682 -106.9177 8.689 -50.383 70.9311 -173.4622 -57.2511 -178.9275 64.4197 64.5541 -57.1223 -173.7752 -178.8825 59.4411 -57.2118 161.5012 -21.4337 -74.3599 102.7053 37.1926 -145.7422 51.6807 173.6833 -70.1857 -68.4135 53.5892 169.7202 175.2103 -62.787 53.344 -178.4743 1.1132 -0.9795 178.608 178.4841 -1.4156 0.996 -178.9037 0.3413 -179.9085 -179.2534 0.4969 -0.3728 179.7966 179.5278 -0.3028 0.2959 -179.9777 -179.4536 0.2728 -0.2805 179.9932 179.5498 -0.1765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8510 LenP2D= 28924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.07D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00279 0.00518 0.00603 0.00754 0.01306 0.01547 0.01579 0.01744 0.01965 0.02080 0.02093 0.02109 0.02120 0.02121 0.02123 0.02135 0.02568 0.02728 0.02982 0.03812 0.04095 0.04297 0.04792 0.04865 0.05114 0.05389 0.05600 0.05912 0.06778 0.07042 0.07872 0.07972 0.08407 0.08623 0.08826 0.09608 0.09786 0.10271 0.11552 0.12031 0.13153 0.14764 0.15669 0.15997 0.16000 0.16011 0.16071 0.16147 0.17750 0.20238 0.21069 0.21995 0.22033 0.23481 0.23765 0.24525 0.26181 0.26481 0.27482 0.28139 0.28531 0.28887 0.29781 0.30888 0.31361 0.32073 0.32234 0.32263 0.32394 0.32493 0.32737 0.32781 0.32934 0.32975 0.33019 0.33715 0.34125 0.34889 0.34935 0.35023 0.35255 0.35732 0.41655 0.41842 0.42218 0.43370 0.45806 0.45916 0.46014 0.48775 0.63572 0.87700 RFO step: Lambda=-2.68029674D-08. 1 2 0.00023379 0.00000003 0.00000032 0.00000032 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.38869 2.66779 2.49274 2.63641 1.93086 2.96113 2.90675 2.96047 2.94133 2.91455 2.08897 2.09610 2.86645 2.91921 2.09384 2.09126 2.87773 2.09698 2.08265 2.92692 2.09963 2.08537 2.09017 2.09454 2.68105 2.68414 2.67045 2.07099 2.66767 2.07072 2.66846 2.07077 2.67147 2.07103 2.07027 2.05247 2.22690 1.98816 2.06725 1.89083 1.88278 1.95810 1.91293 1.91225 1.90643 1.98442 1.91491 1.87923 1.93616 1.88977 1.85364 2.17339 2.03020 2.07648 1.91881 1.92258 1.91076 1.91913 1.92486 1.86711 2.00424 1.90584 1.93707 1.85312 1.88697 1.87037 1.97542 1.88257 1.89616 1.88307 1.95348 1.86884 1.92713 1.93339 1.90860 1.90864 1.91538 1.86983 2.12056 2.10193 2.05877 2.11887 2.17615 1.98538 2.11342 2.09130 2.07844 2.11384 2.09930 2.07004 2.10024 2.08726 2.09566 2.09968 2.08851 2.09499 2.08034 2.10208 2.10075 0.20566 -2.98202 -0.01726 3.03841 -3.11572 0.10241 0.07379 -2.99127 -0.88634 -3.06583 1.20723 -2.95581 1.14789 -0.86224 1.22684 -0.95265 -2.96278 -2.46504 0.76459 -0.41480 2.81484 1.67684 -1.37671 2.73993 0.66141 -1.39669 0.68465 -1.39387 2.83122 -1.41054 2.79412 0.73602 -2.46642 0.74328 -0.36562 2.84408 1.72999 -1.34349 1.05205 -1.06553 -3.11404 -3.06307 1.10253 -0.94598 -1.03554 3.13006 1.08155 2.43318 -1.76809 0.25200 -0.78932 1.29260 -2.97050 -1.00627 -3.12330 1.10295 1.11338 -1.00365 -3.06059 -3.11490 1.05126 -1.00568 2.66317 -0.55788 -1.51229 1.54985 0.48998 -2.73107 0.87212 3.00378 -1.23305 -1.20951 0.92215 2.96851 3.02198 -1.12955 0.91681 -3.08795 0.04576 -0.01285 3.12087 3.08924 -0.04932 0.01339 -3.12516 0.00368 3.13899 -3.13009 0.00522 -0.00477 3.13985 3.13384 -0.00474 0.00528 3.14090 -3.13000 0.00562 -0.00474 -3.14037 3.13382 -0.00181 -0.00007 0.00008 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00023 -0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00006 0.00001 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00017 0.00022 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00005 0.00009 -0.00004 -0.00004 0.00001 0.00000 0.00005 0.00000 0.00000 -0.00005 0.00012 -0.00003 0.00000 0.00006 -0.00006 -0.00009 0.00003 -0.00001 0.00005 0.00009 -0.00006 -0.00010 0.00004 0.00001 0.00002 0.00002 -0.00004 -0.00005 -0.00008 0.00007 0.00001 0.00005 -0.00007 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00016 0.00005 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-0.00001 -0.00001 -0.00004 0.00019 -0.00002 0.00000 0.00002 -0.00009 -0.00013 0.00001 -0.00001 0.00000 0.00011 -0.00002 -0.00010 0.00007 -0.00001 -0.00002 0.00004 -0.00003 -0.00006 -0.00002 0.00002 0.00001 0.00006 -0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00007 -0.00009 -0.00013 -0.00006 -0.00010 -0.00002 0.00003 0.00005 -0.00004 0.00001 0.00003 -0.00005 0.00000 0.00001 0.00014 0.00003 0.00021 0.00010 0.00018 0.00006 -0.00022 -0.00036 -0.00020 -0.00027 -0.00042 -0.00025 -0.00022 -0.00037 -0.00020 0.00027 0.00006 0.00027 0.00006 0.00022 0.00001 -0.00006 -0.00005 -0.00001 -0.00013 -0.00011 -0.00008 -0.00012 -0.00010 -0.00007 -0.00006 0.00009 -0.00003 0.00005 0.00019 0.00008 0.00009 0.00000 0.00009 0.00006 -0.00003 0.00006 0.00000 -0.00009 0.00000 0.00020 0.00025 0.00031 0.00036 0.00013 0.00018 -0.00009 -0.00003 -0.00009 -0.00016 -0.00010 -0.00016 -0.00010 -0.00004 -0.00010 -0.00015 -0.00014 0.00005 0.00006 0.00015 0.00017 -0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00005 0.00003 -0.00007 0.00002 0.00005 -0.00003 0.00001 -0.00007 2.38860 2.66806 2.49270 2.63641 1.93084 2.96111 2.90675 2.96051 2.94134 2.91456 2.08898 2.09610 2.86651 2.91915 2.09385 2.09126 2.87774 2.09698 2.08267 2.92687 2.09963 2.08539 2.09017 2.09456 2.68105 2.68413 2.67046 2.07099 2.66768 2.07073 2.66847 2.07077 2.67147 2.07103 2.07027 2.05249 2.22685 1.98799 2.06747 1.89086 1.88284 1.95807 1.91290 1.91222 1.90642 1.98441 1.91488 1.87925 1.93614 1.88982 1.85363 2.17346 2.03018 2.07644 1.91884 1.92254 1.91082 1.91912 1.92486 1.86707 2.00443 1.90583 1.93707 1.85315 1.88688 1.87025 1.97543 1.88256 1.89616 1.88318 1.95346 1.86874 1.92719 1.93338 1.90858 1.90869 1.91535 1.86977 2.12054 2.10195 2.05878 2.11894 2.17611 1.98536 2.11341 2.09132 2.07843 2.11383 2.09932 2.07003 2.10024 2.08727 2.09565 2.09968 2.08850 2.09500 2.08034 2.10207 2.10077 0.20566 -2.98204 -0.01730 3.03848 -3.11581 0.10228 0.07373 -2.99137 -0.88636 -3.06580 1.20728 -2.95585 1.14790 -0.86221 1.22679 -0.95266 -2.96276 -2.46490 0.76462 -0.41458 2.81494 1.67702 -1.37665 2.73971 0.66105 -1.39689 0.68438 -1.39428 2.83097 -1.41077 2.79375 0.73582 -2.46616 0.74334 -0.36536 2.84414 1.73021 -1.34348 1.05199 -1.06558 -3.11405 -3.06320 1.10242 -0.94605 -1.03566 3.12996 1.08149 2.43312 -1.76800 0.25197 -0.78927 1.29279 -2.97042 -1.00618 -3.12330 1.10304 1.11344 -1.00369 -3.06053 -3.11490 1.05117 -1.00568 2.66337 -0.55763 -1.51198 1.55021 0.49011 -2.73088 0.87204 3.00375 -1.23314 -1.20967 0.92205 2.96834 3.02188 -1.12959 0.91670 -3.08810 0.04562 -0.01279 3.12093 3.08938 -0.04914 0.01334 -3.12519 0.00368 3.13901 -3.13010 0.00523 -0.00477 3.13989 3.13381 -0.00472 0.00523 3.14093 -3.13007 0.00564 -0.00469 -3.14040 3.13383 -0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000009 0.001232 0.000234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.059119e-08 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 1 2 2 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 12 3 6 12 30 5 6 8 11 7 18 19 9 10 20 21 12 22 23 10 24 25 26 27 13 14 15 28 16 29 17 31 17 32 33 1.264 1.4117 1.3191 1.3951 1.0218 1.567 1.5382 1.5666 1.5565 1.5423 1.1054 1.1092 1.5169 1.5448 1.108 1.1066 1.5228 1.1097 1.1021 1.5489 1.1111 1.1035 1.1061 1.1084 1.4187 1.4204 1.4131 1.0959 1.4117 1.0958 1.4121 1.0958 1.4137 1.0959 1.0955 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 12 5 5 5 6 6 8 4 4 4 7 7 18 2 2 4 5 5 5 10 10 20 4 4 4 12 12 22 6 6 6 10 10 24 7 7 7 9 9 26 4 4 13 1 1 3 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 12 30 30 6 8 11 8 11 11 7 18 19 18 19 19 4 9 9 10 20 21 20 21 21 12 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 13 14 14 3 8 8 15 28 28 16 29 29 17 31 31 17 32 32 16 33 33 117.5978 127.592 113.9134 118.4444 108.3364 107.8754 112.191 109.6026 109.5639 109.2302 113.6992 109.7163 107.6718 110.9336 108.2759 106.2059 124.5262 116.322 118.9733 109.9397 110.1557 109.4785 109.9581 110.2865 106.9773 114.8347 109.1968 110.9858 106.1762 108.1156 107.1645 113.1832 107.8634 108.642 107.8918 111.9264 107.0764 110.4162 110.775 109.3546 109.3571 109.7431 107.1334 121.499 120.4316 117.9588 121.4024 124.6844 113.7537 121.0898 119.8229 119.0858 121.1139 120.2812 118.6047 120.3351 119.5913 120.0726 120.3028 119.663 120.034 119.1946 120.4404 120.3641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 3 3 2 2 30 30 6 6 6 8 8 8 11 11 11 5 5 8 8 11 11 5 5 5 6 6 6 11 11 11 5 5 6 6 8 8 4 4 4 18 18 18 19 19 19 2 2 2 4 4 4 5 5 5 20 20 20 21 21 21 4 4 22 22 23 23 6 6 6 24 24 24 25 25 25 4 4 14 14 4 4 13 13 11 11 28 28 11 11 29 29 13 13 31 31 14 14 32 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 6 6 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 30 4 9 1 8 1 8 7 18 19 7 18 19 7 18 19 2 9 2 9 2 9 12 22 23 12 22 23 12 22 23 13 14 13 14 13 14 10 20 21 10 20 21 10 20 21 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 1 3 1 3 1 3 7 26 27 7 26 27 7 26 27 15 28 15 28 16 29 16 29 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 11.7835 -170.857 -0.9889 174.0878 -178.5175 5.8678 4.2278 -171.3869 -50.7836 -175.6593 69.1691 -169.3553 65.769 -49.4025 70.2927 -54.583 -169.7545 -141.2366 43.8078 -23.7661 161.2783 96.0759 -78.8797 156.9865 37.896 -80.0244 39.2278 -79.8627 162.2169 -80.8182 160.0912 42.1709 -141.3157 42.5868 -20.9486 162.9539 99.1212 -76.9763 60.2781 -61.0503 -178.4212 -175.5011 63.1705 -54.2004 -59.3322 179.3394 61.9685 139.4111 -101.3038 14.4387 -45.2246 74.0605 -170.197 -57.655 -178.9519 63.1944 63.7917 -57.5052 -175.3589 -178.4704 60.2327 -57.6211 152.5883 -31.9639 -86.6477 88.8001 28.0737 -156.4786 49.969 172.104 -70.6484 -69.2997 52.8352 170.0829 173.1465 -64.7186 52.5291 -176.9267 2.622 -0.736 178.8126 177.0003 -2.8256 0.7672 -179.0587 0.211 179.8511 -179.3409 0.2992 -0.2732 179.8999 179.5556 -0.2713 0.3024 179.9602 -179.3359 0.3219 -0.2716 -179.9297 179.5546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 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5.330366 3.083495 2.508139 1.781637 0.000000 4.410096 2.669912 3.044004 2.802869 4.153036 2.475240 4.433033 3.644827 3.072778 4.353362 2.181832 3.508700 1.095919 3.431987 2.168802 3.911161 3.436209 4.735799 4.863225 4.126723 5.531417 4.574289 4.132610 2.630919 3.597901 4.961771 5.081156 0.000000 5.188758 5.241152 5.265239 2.790072 2.748049 4.236211 3.537921 3.273608 4.895436 4.831876 2.188116 4.502040 3.434626 1.095776 3.910297 2.162106 3.432757 2.041889 3.654664 3.232192 4.024659 3.899712 2.758321 4.810227 5.966156 5.572441 5.414461 4.351155 0.000000 2.547860 2.050952 1.021765 3.858566 5.209386 3.214672 6.078815 3.384103 4.452671 5.667947 4.487230 2.085264 4.292638 5.725499 5.405757 6.602625 6.474662 5.908981 5.187793 6.410102 7.049890 3.774760 4.185786 4.903377 4.423132 6.563823 5.707398 3.594374 6.217925 0.000000 5.968385 5.138829 5.258554 4.769565 5.935629 4.873331 6.078503 5.514726 5.237025 6.310400 3.452364 5.413831 2.174192 3.910529 1.095805 3.433542 2.178428 6.182984 6.856131 5.385482 7.074896 6.577596 5.579434 4.446040 5.812500 6.705113 7.216621 2.487016 5.006049 5.654283 0.000000 6.560471 6.830531 6.784148 4.757367 5.049296 5.957672 5.456078 5.272393 6.470528 6.643817 3.453585 6.099627 3.911309 2.173754 3.433169 1.095941 2.179562 4.466802 6.054351 4.732083 5.967823 6.122938 4.651510 5.992967 7.505331 7.163252 7.448859 5.007064 2.478686 7.590521 4.343922 0.000000 6.906403 6.814655 6.805092 5.509691 6.292677 6.218815 6.497750 6.158972 6.622951 7.256795 3.954487 6.483058 3.445385 3.444449 2.182142 2.182765 1.095539 6.100437 7.335663 5.642501 7.265952 7.201976 5.800649 5.867544 7.465199 7.650496 8.198766 4.340819 4.335271 7.389873 2.516247 2.516007 0.000000 0.5569938 0.4761051 0.3448184 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8510 LenP2D= 28826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.92D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -726.508623808298 -726.461320556965 0.047303251333 -726.728872880664 -0.267552323699 -726.730198972222 -0.001326091558 -726.804814853962 -0.074615881740 -726.831702675557 -0.026887821595 -726.832256272826 -0.000553597269 -726.832379586606 -0.000123313780 -726.832386932301 -0.000007345695 -726.832300473353 0.000086458947 -726.832298680142 0.000001793211 -726.832301102627 -0.000002422485 -726.832301064775 0.000000037852 -726.832301125948 -0.000000061172 -726.832301128583 -0.000000002635 -726.832301128640 -0.000000000057 -726.832301128658 -0.000000000018 -726.832301128651 0.000000000008 -726.832301129 18 7.238362439393e+02 -4.134589279768e+03 1.462290886360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.16342068e-01 1.39416613e+00 2.91981055e-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 8 7 7 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 0.004682142 -0.070076002 0.015538529 -0.010637405 0.013295168 -0.016729203 0.006239806 -0.006909887 0.011044245 -0.007998539 -0.003592966 0.002259278 0.001331645 0.003100995 0.005355458 0.001488784 0.005969722 0.001963736 0.001995956 0.006868040 0.005468498 0.003976262 -0.001481428 0.013293643 -0.002213143 0.002179246 -0.011100578 -0.001600418 0.010103314 0.000138207 -0.005613601 0.004695696 0.000208604 -0.010748598 0.043858757 -0.025056930 -0.002972448 -0.002916262 -0.005140478 -0.000102209 0.001712605 0.006479903 0.002697162 -0.003539884 -0.009205522 0.006543417 0.002137908 0.007250694 0.010174981 0.000298903 -0.003056272 -0.001971673 -0.001356941 0.000187661 0.000149394 -0.000406562 -0.001810196 -0.000704373 -0.000475889 -0.000680499 -0.000570529 0.000033973 0.000844955 -0.001086411 0.000524677 -0.004078125 -0.005673136 0.000043146 -0.004371567 -0.000231822 0.001804998 0.002916662 0.002528072 -0.005158745 0.003325725 0.000620271 0.000326126 -0.000426882 -0.000102598 -0.001619747 0.000755175 -0.004047091 -0.000009541 -0.002148653 0.000761821 0.001328018 0.002367734 0.003465790 -0.001103663 0.006625613 0.001271350 -0.001348819 -0.003995513 0.003356886 0.001459468 0.003148244 0.004990254 0.000255576 -0.001372148 0.070076002 0.010076732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.842401211313 -726.842454070097 -0.000052858785 -726.842454033299 0.000000036799 -726.842377135007 0.000076898292 -726.842376683942 0.000000451065 -726.842377527222 -0.000000843279 -726.842377825001 -0.000000297780 -726.842377843984 -0.000000018982 -726.842377845100 -0.000000001116 -726.842377845547 -0.000000000448 -726.842377845573 -0.000000000026 -726.842377845570 0.000000000003 -726.842377846 12 7.231654206272e+02 -4.112743392013e+03 1.451767977982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.740844 -14.055230 -14.041300 -10.007068 -9.951003 -9.943997 -9.926199 -9.916553 -9.913258 -9.912247 -9.912068 -9.911633 -9.909730 -9.909699 -9.905658 -9.902531 -9.900987 -0.961555 -0.917020 -0.800332 -0.778430 -0.753676 -0.721965 -0.681984 -0.679450 -0.669360 -0.626941 -0.583836 -0.573666 -0.550307 -0.535715 -0.520951 -0.499288 -0.481698 -0.452152 -0.429758 -0.424463 -0.413730 -0.407613 -0.398448 -0.390294 -0.381475 -0.378839 -0.370407 -0.363024 -0.356177 -0.350392 -0.341619 -0.329662 -0.325901 -0.308036 -0.305263 -0.300329 -0.292296 -0.288755 -0.283803 -0.244120 -0.232651 -0.226501 -0.207195 -0.199824 -0.067388 -0.046930 -0.043524 -0.006781 0.069126 0.074533 0.078790 0.087707 0.095200 0.099784 0.103829 0.108712 0.118028 0.123843 0.127819 0.133730 0.136358 0.146075 0.150172 0.156529 0.162377 0.168954 0.176605 0.179946 0.187006 0.191378 0.198572 0.205626 0.212091 0.216707 0.220546 0.234389 0.246006 0.252073 0.258775 0.261792 0.272451 0.278647 0.286811 0.293585 0.302829 0.309388 0.314272 0.329877 0.335090 0.336307 0.341437 0.351646 0.363295 0.367154 0.375033 0.379879 0.395899 0.404252 0.405671 0.409789 0.417324 0.428126 0.431505 0.445950 0.456687 0.464601 0.470479 0.478923 0.486106 0.498151 0.500442 0.509419 0.518728 0.522716 0.549008 0.556969 0.563475 0.582114 0.590840 0.605833 0.626054 0.626197 0.641454 0.650345 0.667315 0.694773 0.707987 0.731437 0.742205 0.777515 0.798402 0.808630 0.830892 0.844250 0.860994 0.865294 0.882944 0.896063 0.908016 0.939815 0.952872 0.967064 0.990659 0.995727 1.020916 1.033200 1.043954 1.064556 1.081741 1.111648 1.126674 1.134382 1.151458 1.161113 1.188255 1.193543 1.222685 1.240864 1.290736 1.321336 1.345778 1.389595 1.405804 1.418194 1.470407 1.479934 1.531005 1.695858 22.323394 22.427699 22.507904 22.554272 22.557007 22.589835 22.617432 22.633283 22.667194 22.672060 22.684274 22.687365 22.730565 22.779937 31.445041 31.530824 41.557275 29.117520 22.045359 22.046885 15.957186 15.953870 15.957884 15.955022 15.954439 15.955475 15.954225 15.955545 15.956148 15.956814 15.954182 15.956255 15.958257 15.957741 2.275033 2.304051 1.545019 1.713090 1.688772 1.419507 1.592343 1.606236 1.558853 1.547103 1.691677 1.375206 1.478707 1.414687 1.435492 1.461386 1.051174 1.221980 1.266698 1.164867 1.196158 1.286866 1.230431 1.277993 1.238547 1.300604 1.530997 1.535852 1.326972 1.616126 1.379514 1.230054 1.064857 1.355263 1.411841 1.339863 1.465619 1.316992 1.554185 1.923369 1.139744 1.267421 1.939285 2.249472 1.874833 1.393356 1.430040 2.153486 1.680168 1.365444 1.374514 1.342174 1.331714 1.223202 1.491435 1.297058 1.277778 1.604697 1.164874 1.287129 1.449632 1.329913 1.128715 1.161423 1.405600 1.410129 1.264048 1.429023 1.598908 1.228557 1.438548 1.244562 1.372392 1.456135 1.228645 1.367715 1.268617 1.692771 1.379929 1.300859 1.613467 1.547734 1.566328 1.428130 1.445959 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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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 1.13254 0.85916 0.97578 0.85575 1.06541 1.04844 1.25716 0.38404 0.22340 0.44222 1.15998 0.83001 0.90242 0.80504 0.96890 0.81970 1.05685 0.26746 -0.06236 0.26775 1.15924 0.83107 0.83399 0.72710 1.13646 0.91601 1.02865 0.40322 0.13832 0.23565 1.17434 0.81382 0.71642 0.60495 0.85625 0.86477 0.86748 -0.02919 0.00073 -0.01088 1.17430 0.81413 0.72098 0.67554 0.92012 0.85785 0.87611 0.21466 0.07407 0.16589 1.17443 0.81385 0.76076 0.41864 0.79483 0.89940 0.84193 0.19239 -0.08776 0.12586 1.17428 0.81424 0.72097 0.64085 0.90097 0.86978 0.89161 0.14993 0.11261 0.12067 1.17425 0.81406 0.72317 0.68055 0.93712 0.85919 0.89236 0.25072 0.06595 0.16894 1.17424 0.81416 0.72251 0.66227 0.93374 0.85239 0.89715 0.21520 0.09610 0.14777 1.17430 0.81426 0.72323 0.62980 0.89330 0.89632 0.86474 0.16330 0.15690 0.08040 1.17442 0.81385 0.75049 0.43950 0.88231 0.77161 0.91702 -0.14334 0.21569 -0.24552 1.17456 0.81407 0.79275 0.24250 0.74509 0.88609 0.84274 0.15360 0.05698 0.11354 1.17437 0.81398 0.75062 0.57372 0.93428 0.76315 0.92067 0.07429 0.23890 0.14586 1.17437 0.81402 0.75012 0.54938 0.91810 0.76989 0.93093 0.03973 0.24449 0.20767 1.17441 0.81410 0.75478 0.53331 0.91617 0.75408 0.93445 -0.01672 0.24396 0.13212 1.17441 0.81411 0.75438 0.53546 0.92649 0.75506 0.92272 0.08031 0.24093 0.04246 1.17442 0.81415 0.75524 0.54098 0.93808 0.75662 0.90865 0.12908 0.23699 -0.01151 0.51679 0.27531 0.51348 0.28197 0.51224 0.27070 0.51404 0.27922 0.50664 0.24379 0.50793 0.23083 0.50970 0.25650 0.51049 0.25035 0.51475 0.27218 0.51360 0.28159 0.51616 0.22515 0.51803 0.25709 0.48958 0.17189 0.51594 0.25560 0.51610 0.25736 0.51563 0.25290 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 O N N 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 -0.243898 -0.015751 -0.409708 0.141322 -0.493651 0.065684 -0.395907 -0.566297 -0.515520 -0.396557 0.423981 0.178070 -0.389842 -0.398698 -0.240660 -0.246349 -0.242695 0.207899 0.204558 0.217065 0.206740 0.249573 0.261233 0.233795 0.239154 0.213075 0.204815 0.258683 0.224880 0.338531 0.228465 0.226541 0.231468 0.00000 2.42181159e-01 1.63664152e+00 2.15605852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6156 4.1599 0.5480 4.2408 -94.5005 -115.7616 -93.3700 -2.3514 -1.5358 5.3199 6.7102 -14.5509 7.8407 -2.3514 -1.5358 5.3199 45.2848 57.0115 1.0578 -5.8396 -8.6739 3.2609 12.4890 -11.9255 -20.4202 -4.5986 -2093.6884 -2060.9001 -791.1420 18.0086 -14.7981 -53.2546 9.4700 -2.2722 -38.5117 -686.1220 -476.8153 -411.9436 4.7562 43.2794 11.3316 0 -726.8423778 4.334E-9 2.061E-5 4.988859,-10.818244,5.829385,-1.7481913,-1.1418057,3.9552139 C01 [X(C14H16N2O1)] 0.2421812 1.6366415 0.2156059 @ -0.000006289 0.000071029 -0.000017180 -0.000004568 0.000092811 -0.000015624 0.000015075 -0.000090946 0.000011575 -0.000001437 0.000030091 0.000021100 -0.000001995 -0.000008271 -0.000002719 -0.000007552 -0.000036828 -0.000016209 -0.000018999 0.000000575 -0.000002888 -0.000005034 0.000006913 -0.000036876 0.000000790 0.000029435 0.000019850 0.000022165 -0.000016640 -0.000001477 0.000000228 -0.000008311 0.000004078 0.000012477 -0.000098455 0.000020177 -0.000005091 0.000007223 0.000002166 -0.000002985 0.000001985 0.000000749 0.000000618 0.000005740 -0.000005406 0.000003306 0.000005388 0.000003039 0.000005223 -0.000001717 0.000004904 -0.000001783 -0.000006394 0.000001491 0.000001464 -0.000007043 0.000000502 -0.000000436 -0.000002254 0.000007862 -0.000001791 0.000001238 0.000004654 0.000003648 -0.000004277 0.000001462 0.000000716 -0.000010251 0.000001400 -0.000002510 -0.000001421 -0.000006492 0.000001467 0.000003367 -0.000003804 -0.000004472 0.000003597 0.000009806 -0.000006840 -0.000000938 0.000004119 0.000000158 0.000004653 -0.000002769 -0.000000521 -0.000004431 0.000004810 -0.000000958 0.000021611 -0.000017432 0.000003778 0.000008159 -0.000000892 -0.000000876 -0.000002118 0.000005740 0.000003024 0.000006479 0.000000286 212.16259999999988 AuxInfo=1/0/N:17,15,16,10,7,13,14,9,5,8,11,6,12,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.2,17.1/rA:33O1N2NCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s4;s6;s7s9;s4;s1s3s8;s11;s11;s13;s14;s15s16;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000248834 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:17,15,16,10,7,13,14,9,5,8,11,6,12,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.2,17.1/rA:33O1N2NCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s4;s6;s7s9;s4;s1s3s8;s11;s11;s13;s14;s15s16;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21474.inp" -scrdir="/scratch/" chk=000248834-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 000248834 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 16 14 14 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 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 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 2 2 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 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| 0.000328 0.000076 0.078856 0.018291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.710500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1210.9676176788 202 472 202 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,16,10,7,13,14,9,5,8,11,6,12,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.2,17.1/rA:33O1N2NCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s4;s6;s7s9;s4;s1s3s8;s11;s11;s13;s14;s15s16;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.650374 0.000000 2.319893 1.411732 0.000000 3.759806 2.531022 2.845048 0.000000 4.988993 3.692685 4.196204 1.566965 0.000000 4.139359 1.319100 2.336321 1.538187 2.517524 0.000000 6.306827 4.235157 5.114487 2.603242 1.542315 2.941422 0.000000 2.471350 2.885736 2.444778 1.566615 2.533115 2.537167 3.933596 0.000000 5.651902 2.411502 3.714479 2.631979 2.962224 1.516861 2.540587 3.934528 0.000000 6.499977 3.651590 4.831472 3.063621 2.527866 2.559223 1.544778 4.383928 1.548859 0.000000 4.222329 3.398366 3.587987 1.556486 2.592372 2.528256 3.224601 2.546210 3.311881 3.892659 0.000000 1.264040 2.518403 1.395128 2.603319 3.892155 2.884058 5.125790 1.522828 4.399569 5.243683 3.288430 0.000000 4.511683 3.383849 3.607698 2.596740 3.828625 2.863785 4.176438 3.483661 3.486159 4.475907 1.418749 3.670224 0.000000 4.949024 4.774196 4.826942 2.584517 3.035214 3.845057 3.665627 3.265917 4.500563 4.740389 1.420384 4.228786 2.433085 0.000000 5.433126 4.731793 4.841584 3.899352 4.988791 4.267251 5.223855 4.675544 4.730109 5.648428 2.465847 4.807315 1.413142 2.814792 0.000000 5.801761 5.808824 5.808220 3.890308 4.407144 4.979411 4.823323 4.514659 5.520689 5.859369 2.466280 5.246400 2.815411 1.411667 2.437198 0.000000 6.023682 5.799905 5.823212 4.414265 5.230644 5.157313 5.502442 5.107443 5.623149 6.256320 2.858949 5.499580 2.450841 2.450549 1.412088 1.413683 0.000000 5.231521 4.606496 4.889987 2.201389 1.105437 3.481335 2.195227 2.809358 3.997362 3.497992 2.794874 4.302679 4.182705 2.695081 5.146696 4.028795 5.093117 0.000000 4.997145 3.764663 4.222515 2.177377 1.109209 2.802124 2.163802 2.641070 3.300955 2.738543 3.521308 3.935422 4.699471 4.036693 5.946920 5.436268 6.261708 1.771088 0.000000 6.610119 4.600198 5.459047 2.866767 2.187262 3.291802 1.108014 4.328721 2.814986 2.186895 2.910596 5.462561 3.714387 3.179515 4.540866 4.113033 4.715619 2.560578 3.089334 0.000000 7.145640 5.228592 6.079573 3.549284 2.177539 3.969306 1.106646 4.704508 3.505948 2.190077 4.185307 6.004300 5.219106 4.378433 6.190392 5.497748 6.316224 2.492637 2.503767 1.780008 0.000000 2.931841 3.250252 2.905225 2.197475 2.583735 2.941746 4.028398 1.109673 4.214553 4.408002 3.482541 2.119418 4.494262 4.118262 5.734753 5.443721 6.142066 2.890712 2.218050 4.667173 4.622087 0.000000 2.633919 3.904217 3.327639 2.214850 2.952283 3.483598 4.408597 1.102089 4.806853 5.145698 2.664127 2.139458 3.710111 2.904936 4.663019 4.050246 4.812269 2.804396 3.205691 4.662124 5.082919 1.779832 0.000000 6.061478 2.995435 4.202335 2.986976 3.440005 2.137594 2.834107 4.424006 1.111074 2.165835 3.113771 4.855799 2.982851 4.237425 4.024803 5.026323 4.944298 4.324293 4.048303 2.657863 3.831592 4.915405 5.153301 0.000000 6.051625 2.474154 3.884911 3.537509 3.932047 2.142145 3.512251 4.636066 1.103530 2.212066 4.277049 4.837053 4.248604 5.540112 5.467143 6.522268 6.498224 5.007079 4.067278 3.851480 4.367282 4.821878 5.606155 1.781108 0.000000 7.544462 4.515417 5.782514 4.068775 3.498076 3.497014 2.195865 5.457795 2.181287 1.106069 4.673024 6.283451 5.100022 5.439939 6.130656 6.415482 6.725912 4.358008 3.759284 2.521413 2.543046 5.512459 6.185639 2.442754 2.577204 0.000000 6.554748 3.788715 4.913115 3.460268 2.787912 2.901913 2.179394 4.490732 2.187994 1.108385 4.598138 5.326994 5.278389 5.457824 6.541834 6.686417 7.164229 3.775952 2.534898 3.097557 2.505823 4.246167 5.330366 3.083495 2.508139 1.781637 0.000000 4.410096 2.669912 3.044004 2.802868 4.153036 2.475240 4.433033 3.644827 3.072779 4.353362 2.181832 3.508700 1.095920 3.431988 2.168802 3.911161 3.436209 4.735800 4.863225 4.126723 5.531417 4.574288 4.132610 2.630919 3.597901 4.961771 5.081157 0.000000 5.188758 5.241152 5.265239 2.790072 2.748050 4.236211 3.537921 3.273608 4.895436 4.831876 2.188116 4.502040 3.434626 1.095777 3.910297 2.162106 3.432757 2.041889 3.654664 3.232192 4.024659 3.899712 2.758321 4.810228 5.966155 5.572441 5.414461 4.351156 0.000000 2.547861 2.050952 1.021765 3.858566 5.209386 3.214672 6.078814 3.384104 4.452671 5.667946 4.487230 2.085264 4.292638 5.725500 5.405757 6.602625 6.474663 5.908982 5.187793 6.410103 7.049891 3.774761 4.185786 4.903377 4.423132 6.563823 5.707398 3.594374 6.217925 0.000000 5.968385 5.138829 5.258555 4.769565 5.935629 4.873331 6.078504 5.514726 5.237026 6.310401 3.452364 5.413831 2.174193 3.910529 1.095805 3.433542 2.178428 6.182984 6.856131 5.385482 7.074896 6.577596 5.579434 4.446041 5.812500 6.705113 7.216622 2.487017 5.006049 5.654284 0.000000 6.560471 6.830531 6.784148 4.757367 5.049297 5.957673 5.456078 5.272393 6.470528 6.643817 3.453585 6.099628 3.911308 2.173754 3.433169 1.095941 2.179561 4.466803 6.054351 4.732083 5.967823 6.122937 4.651510 5.992967 7.505331 7.163251 7.448859 5.007064 2.478687 7.590521 4.343921 0.000000 6.906403 6.814655 6.805093 5.509690 6.292677 6.218816 6.497750 6.158972 6.622951 7.256795 3.954487 6.483058 3.445385 3.444449 2.182143 2.182765 1.095539 6.100437 7.335663 5.642501 7.265951 7.201975 5.800649 5.867544 7.465199 7.650496 8.198767 4.340820 4.335270 7.389874 2.516247 2.516006 0.000000 C14H16N2O 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 0 212.16259999999988 AuxInfo=1/0/N:17,15,16,10,7,13,14,9,5,8,11,6,12,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,11.3,12.3,13.3,15.2,17.1/rA:33O1N2NCCC3CCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s2s4;s5;s4;s6;s7s9;s4;s1s3s8;s11;s11;s13;s14;s15s16;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5569939 0.4761050 0.3448184 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= 9045 NPrTT= 46158 LenC2= 8510 LenP2D= 28826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.92D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 200 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -726.526195694535 -726.414314616893 0.111881077642 -726.724861118092 -0.310546501199 -726.751186350411 -0.026325232320 -726.833945186447 -0.082758836036 -726.841341227161 -0.007396040714 -726.842106652909 -0.000765425748 -726.842295330422 -0.000188677513 -726.842305442140 -0.000010111718 -726.842441731206 -0.000136289066 -726.842441728246 0.000000002960 -726.842442148418 -0.000000420172 -726.842442348640 -0.000000200222 -726.842442370895 -0.000000022255 -726.842442373460 -0.000000002565 -726.842442373560 -0.000000000100 -726.842442373561 -0.000000000001 -726.842442373601 -0.000000000040 -726.842442374 18 7.231651189172e+02 -4.112743004275e+03 1.451767825306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389097. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 2.78D+02 1.16D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 1.29D+02 2.83D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 4.73D-01 6.92D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 3.10D-04 1.76D-03. 64 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 4.45D-08 1.86D-05. 6 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 3.10D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 1.54D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 469 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.364 -0.752 158.843 -2.616 4.056 144.998 294.358 -5.981 292.346 -14.617 11.281 293.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2565.800S 2018-01-26T21:05:14.000+01:00 -18.74085 -14.05523 -14.04130 -10.00707 -9.95101 -9.94400 -9.92620 -9.91655 -9.91327 -9.91225 -9.91206 -9.91164 -9.90975 -9.90969 -9.90567 -9.90254 -9.90100 -0.96155 -0.91702 -0.80033 -0.77843 -0.75368 -0.72197 -0.68198 -0.67945 -0.66936 -0.62694 -0.58383 -0.57367 -0.55031 -0.53572 -0.52095 -0.49929 -0.48170 -0.45216 -0.42976 -0.42447 -0.41373 -0.40761 -0.39846 -0.39029 -0.38148 -0.37884 -0.37041 -0.36303 -0.35618 -0.35039 -0.34162 -0.32966 -0.32591 -0.30803 -0.30526 -0.30033 -0.29230 -0.28876 -0.28380 -0.24412 -0.23265 -0.22650 -0.20719 -0.19982 -0.06739 -0.04693 -0.04352 -0.00678 0.06912 0.07453 0.07879 0.08770 0.09520 0.09978 0.10382 0.10870 0.11802 0.12384 0.12782 0.13372 0.13636 0.14608 0.15017 0.15652 0.16237 0.16895 0.17660 0.17995 0.18701 0.19138 0.19857 0.20562 0.21208 0.21671 0.22055 0.23438 0.24599 0.25207 0.25876 0.26178 0.27244 0.27862 0.28680 0.29354 0.30280 0.30936 0.31426 0.32984 0.33507 0.33630 0.34143 0.35164 0.36330 0.36715 0.37502 0.37987 0.39592 0.40425 0.40567 0.40976 0.41734 0.42812 0.43152 0.44594 0.45669 0.46461 0.47046 0.47891 0.48611 0.49813 0.50043 0.50940 0.51873 0.52270 0.54900 0.55696 0.56348 0.58212 0.59084 0.60581 0.62606 0.62617 0.64154 0.65031 0.66736 0.69476 0.70799 0.73143 0.74218 0.77748 0.79840 0.80864 0.83088 0.84424 0.86099 0.86528 0.88293 0.89603 0.90800 0.93980 0.95287 0.96704 0.99066 0.99573 1.02091 1.03321 1.04391 1.06457 1.08173 1.11164 1.12666 1.13438 1.15145 1.16110 1.18824 1.19354 1.22268 1.24087 1.29072 1.32132 1.34578 1.38961 1.40579 1.41819 1.47041 1.47995 1.53100 1.69587 22.32339 22.42770 22.50789 22.55427 22.55701 22.58982 22.61743 22.63327 22.66718 22.67205 22.68428 22.68736 22.73056 22.77994 31.44504 31.53083 41.55727 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 O N N 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 -0.243875 -0.015742 -0.409594 0.141189 -0.493938 0.065703 -0.395837 -0.566105 -0.515710 -0.396489 0.424164 0.177886 -0.389700 -0.398747 -0.240806 -0.246389 -0.242664 0.207889 0.204681 0.217055 0.206734 0.249570 0.261193 0.233868 0.239193 0.213061 0.204835 0.258672 0.224873 0.338521 0.228525 0.226530 0.231456 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.243875 -0.015742 -0.071073 0.141189 -0.081367 0.065703 0.027951 -0.055343 -0.042649 0.021407 0.424164 0.177886 -0.131029 -0.173873 -0.012282 -0.019859 -0.011208 0.00000 2.95764936e-01 -1.64195331e+00 -2.67771482e-02 1.68364136e+02 -7.52091726e-01 1.58843066e+02 -2.61617015e+00 4.05563011e+00 1.44998424e+02 -7.5206 -0.0003 0.0002 0.0004 5.8382 13.4980 25.1126 51.9411 93.3412 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8822 51.9335 93.3342 106.8879 145.2959 164.5102 238.5496 262.4355 266.0627 315.9654 362.5437 378.2044 401.4211 404.4149 421.5887 454.9394 466.6416 472.0146 525.9783 538.9799 616.5947 618.3526 648.1918 667.9202 691.5940 704.4465 724.2779 769.0748 776.1003 819.9743 842.7784 854.0455 872.4847 903.3572 922.1761 928.7319 970.2643 979.7874 980.8894 990.6405 998.3906 1029.0779 1051.2239 1053.9720 1082.1084 1095.0434 1097.7232 1120.6709 1132.8730 1153.8933 1171.6672 1175.4975 1199.7049 1219.8299 1248.4214 1254.0606 1286.4920 1300.8552 1303.0247 1325.5902 1327.4763 1339.4670 1345.7403 1347.5477 1376.1744 1400.5078 1434.4031 1438.4696 1448.9603 1464.9079 1469.6219 1479.5467 1484.6298 1588.5207 1593.9730 1610.0419 1631.2563 2955.4310 2974.8015 2980.4368 2981.7132 2984.4202 3038.5512 3040.7391 3051.5880 3065.5998 3083.2413 3122.4907 3127.4265 3139.5379 3147.9484 3164.7024 3553.9725 3.7494 5.8645 4.8142 4.7480 2.8878 3.1235 4.1557 2.9425 2.7521 3.1288 2.5451 4.4844 3.5773 3.6225 4.1182 2.8590 3.6001 3.8398 2.6288 3.0978 5.5251 3.4002 3.4387 5.4258 1.3590 1.8883 3.1791 2.3500 2.1961 1.9094 2.9808 1.2613 2.5834 1.5894 1.5637 1.9454 2.3366 1.3887 2.3893 5.5225 1.3408 2.3834 2.9766 2.6414 2.2416 2.2360 1.6821 2.6659 1.3336 1.5734 1.9415 1.1024 1.1216 1.7387 1.5984 1.4701 1.5759 1.6124 3.9491 1.4659 1.4142 1.4619 1.5282 1.4968 6.8818 1.3996 2.2037 1.0911 1.0912 1.0867 1.1006 1.3353 1.5344 6.2481 7.5558 6.0655 6.2653 1.0678 1.0658 1.0644 1.0602 1.0632 1.0967 1.0995 1.1023 1.0941 1.0941 1.0844 1.0869 1.0914 1.0959 1.1015 1.0784 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