Gaussian 09 GINC-KIMIK2064 CBGUSER 000151075 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:19,17,18,12,15,16,9,10,8,13,5,7,14,6,11,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s6;s5;s5;s7;s1s7;s9s10;s11;s2s4s8;s13;s13;s15;s16;s17s18;s8;s8;s9;s10;s12;s3;s3;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18940.inp" -scrdir="/scratch/" chk=000151075.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151075 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 8 8 8 9 9 10 10 11 12 13 13 15 15 16 16 17 17 18 18 19 11 14 6 25 26 14 32 33 6 8 9 7 10 11 14 20 21 12 22 12 23 13 24 15 16 17 27 18 28 19 29 19 30 31 1.24 1.2279 1.4148 1.0112 1.0096 1.3789 1.015 1.0145 1.3949 1.4944 1.3949 1.3759 1.3776 1.4942 1.5188 1.0992 1.0956 1.3948 1.0869 1.395 1.0859 1.4541 1.0861 1.3949 1.3949 1.3948 1.0857 1.3949 1.0867 1.3949 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 25 14 14 32 6 6 8 3 3 5 6 6 10 5 5 5 14 14 20 5 5 12 7 7 12 1 1 7 9 9 10 11 11 15 2 2 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 26 26 32 33 33 8 9 9 5 7 7 10 11 11 14 20 21 20 21 21 12 22 22 12 23 23 7 13 13 10 24 24 15 16 16 4 8 8 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 119.9349 121.3644 118.2675 122.3111 120.9511 116.7378 121.219 120.0073 118.7737 119.8854 121.4287 118.6859 122.6587 120.1426 117.1987 113.697 109.1003 112.1273 107.0117 109.8833 104.4801 119.9963 120.8724 119.131 118.6542 121.6868 119.6591 117.3073 120.2759 122.4168 119.9976 120.0101 119.9923 120.0102 119.9945 119.9953 123.5931 123.7729 112.6332 119.9956 122.4412 117.5632 120.0044 121.4575 118.5381 120.0124 120.0266 119.961 119.9986 120.0209 119.9805 119.9938 120.0036 120.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 32 32 33 33 8 8 9 9 6 6 6 9 9 9 6 6 8 8 3 3 5 5 6 6 11 11 6 6 10 10 5 5 20 20 21 21 5 5 22 22 7 7 23 23 1 1 7 7 11 11 16 16 11 11 15 15 13 13 27 27 13 13 28 28 15 15 29 29 16 16 30 30 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 14 14 14 14 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 7 5 7 2 8 2 8 3 7 3 7 14 20 21 14 20 21 12 22 12 22 10 11 10 11 12 23 12 23 1 13 1 13 2 4 2 4 2 4 10 24 10 24 9 24 9 24 15 16 15 16 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 179.6825 -0.3931 -8.0022 171.9222 179.7661 0.0825 -0.2052 -179.8888 -0.0398 -179.9663 179.9458 0.0193 89.9813 -150.671 -35.4283 -90.0045 29.3432 144.5859 -0.0177 -179.8406 179.9683 0.1454 -179.9278 0.0427 -0.0025 179.968 -0.0158 -179.9948 -179.9872 0.0338 90.0488 -89.9805 -89.9791 89.9916 3.1509 -177.1662 -117.3792 62.3037 129.7463 -50.5707 -0.0009 -179.9429 179.8251 -0.1169 0.0173 179.9593 179.9968 -0.0612 -179.9869 -0.014 0.0432 -179.9839 179.9783 0.0195 0.0053 -179.9534 -179.9646 0.0171 0.0084 179.99 -0.0161 -179.9882 179.9446 -0.0275 -0.0113 179.9921 -179.9934 0.0099 0.0132 -179.9845 179.9853 -0.0124 0.0005 179.9982 179.9971 -0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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= 10153 NPrTT= 52444 LenC2= 9074 LenP2D= 29693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.41D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00450 0.01028 0.01415 0.01548 0.01770 0.01796 0.01887 0.01939 0.02001 0.02103 0.02140 0.02152 0.02154 0.02156 0.02157 0.02157 0.02157 0.02158 0.02161 0.02173 0.02192 0.02265 0.02365 0.02916 0.03611 0.04014 0.05117 0.06034 0.06851 0.10197 0.13537 0.13925 0.15758 0.15871 0.15978 0.15988 0.15998 0.16000 0.16002 0.16027 0.16029 0.16113 0.16863 0.21386 0.21888 0.21968 0.22011 0.23051 0.23427 0.23774 0.24369 0.24695 0.24921 0.25621 0.26008 0.26704 0.30074 0.32284 0.32812 0.33817 0.34025 0.35010 0.35182 0.35222 0.35262 0.35272 0.35273 0.35287 0.35432 0.35868 0.38160 0.41095 0.42202 0.42519 0.42771 0.44535 0.45203 0.45256 0.45739 0.45873 0.46162 0.46295 0.46491 0.46652 0.46980 0.47634 0.49098 0.50908 0.54492 0.65917 0.87699 0.90770 RFO step: Lambda=-1.26277683D-07. 1 2 0.00108822 0.00000079 0.00000047 0.00000014 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 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 2.40802 2.40942 2.62528 1.92359 1.95048 2.60323 1.92351 1.92827 2.72685 2.88914 2.66075 2.72618 2.68684 2.83571 2.90433 2.08634 2.09315 2.67709 2.07480 2.65201 2.06921 2.85196 2.06748 2.68653 2.68464 2.66733 2.07019 2.66435 2.06946 2.67452 2.07011 2.67597 2.07023 2.07100 2.08291 2.08039 2.04328 2.12923 2.07234 2.08018 2.10178 2.09202 2.08603 2.07411 2.14069 2.06619 2.08695 2.17767 2.01700 1.98814 1.90560 1.91095 1.92432 1.85328 1.87798 2.12488 2.07346 2.08406 2.12398 2.04909 2.11007 2.09098 2.06781 2.12279 2.07089 2.10449 2.10766 2.12996 2.06774 2.08218 2.12128 2.12515 2.03672 2.09827 2.08731 2.09748 2.10158 2.06483 2.11668 2.09629 2.09142 2.09547 2.09432 2.09424 2.09459 2.09347 2.09437 2.09533 3.11897 0.04972 -0.44480 2.76913 3.11303 -0.01929 0.02944 -3.10288 -0.04026 3.03211 -3.09355 -0.02119 1.22123 -2.90251 -0.85063 -2.00836 0.15108 2.20296 0.03249 3.13123 -3.02161 0.07714 3.04794 -0.03070 -0.02162 -3.10026 0.05570 -3.09639 3.13998 -0.01211 2.47423 -0.72926 -0.60668 2.47302 -1.39798 1.73432 2.73593 -0.41496 0.70651 -2.44439 0.00031 3.12389 -3.09819 0.02539 -0.04496 3.11468 3.10749 -0.01605 2.58278 -0.47081 -0.49772 2.73188 -3.05551 0.06951 -0.00263 3.12239 3.07563 -0.05160 0.01958 -3.10765 -0.01389 3.12864 -3.13882 0.00371 -0.01995 3.12973 3.10685 -0.02666 0.01362 -3.13308 -3.12891 0.00757 0.00327 -3.13321 3.13678 0.00030 0.00001 0.00006 0.00004 0.00006 -0.00003 -0.00007 0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00006 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00004 -0.00004 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 -0.00005 0.00009 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00004 0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00007 0.00000 0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00004 0.00005 0.00007 -0.00006 0.00002 -0.00005 0.00005 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00006 -0.00005 0.00000 0.00000 -0.00002 0.00002 -0.00006 0.00004 0.00001 -0.00003 0.00014 -0.00010 0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00029 -0.00032 -0.00009 -0.00012 0.00023 -0.00003 0.00003 -0.00023 0.00002 0.00005 0.00002 0.00004 0.00000 -0.00006 -0.00013 0.00000 -0.00005 -0.00012 -0.00006 -0.00003 -0.00007 -0.00004 0.00004 0.00002 0.00002 0.00000 -0.00006 0.00000 -0.00004 0.00001 -0.00040 -0.00020 -0.00041 -0.00022 0.00064 0.00090 0.00070 0.00096 0.00075 0.00100 0.00002 0.00004 -0.00001 0.00000 0.00004 0.00002 -0.00002 -0.00003 0.00016 0.00023 -0.00003 0.00004 0.00006 0.00013 -0.00002 0.00006 -0.00006 -0.00008 0.00001 0.00000 0.00002 0.00003 -0.00006 -0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00023 0.00013 0.00001 -0.00013 0.00004 -0.00002 -0.00011 0.00006 0.00004 -0.00016 0.00006 0.00007 -0.00010 0.00002 -0.00006 0.00003 -0.00003 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00013 -0.00002 -0.00002 -0.00006 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00059 -0.00023 0.00005 -0.00008 0.00002 0.00001 -0.00001 0.00002 -0.00013 0.00006 0.00008 0.00000 0.00014 -0.00013 0.00011 -0.00012 0.00002 0.00014 -0.00010 -0.00006 -0.00006 0.00001 0.00005 -0.00008 0.00006 0.00002 -0.00021 0.00020 0.00000 0.00005 0.00003 -0.00008 0.00023 -0.00012 -0.00009 -0.00008 0.00006 0.00002 0.00004 0.00000 -0.00005 0.00005 -0.00017 0.00013 0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00003 0.00000 -0.00003 0.00002 0.00131 0.00108 -0.00108 -0.00131 -0.00067 -0.00079 -0.00027 -0.00040 0.00008 0.00030 -0.00006 0.00015 0.00072 0.00089 0.00076 0.00086 0.00103 0.00090 0.00006 0.00014 -0.00008 0.00000 -0.00012 -0.00033 -0.00034 -0.00055 0.00032 0.00018 0.00052 0.00038 -0.00057 -0.00067 -0.00077 -0.00087 0.00109 0.00121 0.00106 0.00119 0.00112 0.00124 -0.00009 -0.00011 -0.00017 -0.00019 -0.00010 -0.00008 0.00004 0.00006 0.00081 0.00061 0.00093 0.00072 -0.00043 -0.00069 -0.00023 -0.00048 0.00037 0.00029 0.00015 0.00007 0.00012 0.00001 0.00038 0.00027 0.00003 0.00002 0.00011 0.00010 0.00007 -0.00001 0.00018 0.00010 -0.00014 -0.00006 -0.00013 -0.00005 0.00001 0.00001 0.00023 0.00013 -0.00003 -0.00009 0.00004 -0.00002 -0.00012 0.00003 0.00004 -0.00015 0.00005 0.00011 -0.00004 0.00004 -0.00007 0.00002 -0.00002 0.00002 0.00000 -0.00018 0.00001 -0.00001 0.00011 -0.00001 -0.00001 -0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00062 -0.00017 0.00005 -0.00006 0.00000 0.00005 -0.00003 -0.00001 -0.00015 0.00007 0.00010 0.00000 0.00010 -0.00009 0.00018 -0.00018 0.00005 0.00009 -0.00005 -0.00010 -0.00005 0.00002 0.00003 -0.00008 0.00008 0.00001 -0.00015 0.00015 0.00000 0.00006 0.00001 -0.00006 0.00017 -0.00008 -0.00008 -0.00011 0.00020 -0.00008 0.00003 0.00002 -0.00006 0.00004 -0.00012 0.00008 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00102 0.00076 -0.00117 -0.00143 -0.00044 -0.00082 -0.00024 -0.00062 0.00010 0.00034 -0.00005 0.00019 0.00072 0.00083 0.00063 0.00087 0.00098 0.00078 0.00000 0.00011 -0.00015 -0.00004 -0.00008 -0.00031 -0.00032 -0.00055 0.00026 0.00018 0.00048 0.00039 -0.00096 -0.00087 -0.00119 -0.00109 0.00173 0.00211 0.00176 0.00214 0.00186 0.00225 -0.00007 -0.00007 -0.00018 -0.00019 -0.00007 -0.00006 0.00002 0.00003 0.00098 0.00084 0.00089 0.00076 -0.00038 -0.00055 -0.00024 -0.00042 0.00031 0.00021 0.00016 0.00007 0.00014 0.00004 0.00032 0.00022 0.00002 0.00000 0.00011 0.00010 0.00004 -0.00002 0.00014 0.00008 -0.00012 -0.00005 -0.00011 -0.00004 2.40803 2.40944 2.62551 1.92372 1.95045 2.60314 1.92355 1.92825 2.72673 2.88917 2.66079 2.72603 2.68690 2.83582 2.90429 2.08638 2.09308 2.67711 2.07478 2.65202 2.06920 2.85178 2.06749 2.68652 2.68475 2.66732 2.07018 2.66430 2.06945 2.67450 2.07010 2.67597 2.07023 2.07100 2.08287 2.07976 2.04312 2.12928 2.07228 2.08018 2.10182 2.09199 2.08603 2.07396 2.14075 2.06629 2.08695 2.17777 2.01691 1.98832 1.90542 1.91100 1.92441 1.85323 1.87788 2.12483 2.07348 2.08409 2.12390 2.04916 2.11008 2.09083 2.06796 2.12279 2.07094 2.10450 2.10760 2.13012 2.06766 2.08210 2.12117 2.12535 2.03664 2.09831 2.08733 2.09742 2.10163 2.06471 2.11676 2.09630 2.09144 2.09544 2.09431 2.09428 2.09456 2.09347 2.09436 2.09535 3.11999 0.05048 -0.44597 2.76771 3.11259 -0.02011 0.02920 -3.10350 -0.04016 3.03245 -3.09360 -0.02099 1.22195 -2.90168 -0.85000 -2.00749 0.15206 2.20374 0.03249 3.13135 -3.02176 0.07710 3.04786 -0.03101 -0.02194 -3.10082 0.05596 -3.09621 3.14045 -0.01172 2.47326 -0.73013 -0.60787 2.47193 -1.39625 1.73643 2.73769 -0.41282 0.70837 -2.44214 0.00024 3.12381 -3.09837 0.02521 -0.04503 3.11462 3.10751 -0.01603 2.58376 -0.46996 -0.49682 2.73264 -3.05589 0.06896 -0.00287 3.12197 3.07594 -0.05139 0.01974 -3.10758 -0.01375 3.12868 -3.13850 0.00393 -0.01993 3.12974 3.10696 -0.02656 0.01367 -3.13310 -3.12876 0.00765 0.00315 -3.13326 3.13667 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000020 0.004755 0.001088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.132082e-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 7 7 8 8 8 9 9 10 10 11 12 13 13 15 15 16 16 17 17 18 18 19 11 14 6 25 26 14 32 33 6 8 9 7 10 11 14 20 21 12 22 12 23 13 24 15 16 17 27 18 28 19 29 19 30 31 1.2743 1.275 1.3892 1.0179 1.0322 1.3776 1.0179 1.0204 1.443 1.5289 1.408 1.4426 1.4218 1.5006 1.5369 1.104 1.1076 1.4167 1.0979 1.4034 1.095 1.5092 1.0941 1.4217 1.4206 1.4115 1.0955 1.4099 1.0951 1.4153 1.0955 1.4161 1.0955 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 25 14 14 32 6 6 8 3 3 5 6 6 10 5 5 5 14 14 20 5 5 12 7 7 12 1 1 7 9 9 10 11 11 15 2 2 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 26 26 32 33 33 8 9 9 5 7 7 10 11 11 14 20 21 20 21 21 12 22 22 12 23 23 7 13 13 10 24 24 15 16 16 4 8 8 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 119.3417 119.1973 117.0716 121.996 118.7365 119.1855 120.423 119.864 119.5209 118.8378 122.6524 118.3841 119.5732 124.7715 115.5653 113.9118 109.183 109.4895 110.2556 106.1851 107.6004 121.7469 118.8002 119.4079 121.695 117.404 120.8982 119.8044 118.4767 121.6267 118.653 120.5786 120.7602 122.0376 118.4725 119.3003 121.5402 121.7619 116.6956 120.2223 119.594 120.1769 120.4118 118.3061 121.2768 120.1086 119.8296 120.0617 119.9958 119.9914 120.0112 119.9469 119.9988 120.0537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 25 25 26 26 32 32 33 33 8 8 9 9 6 6 6 9 9 9 6 6 8 8 3 3 5 5 6 6 11 11 6 6 10 10 5 5 20 20 21 21 5 5 22 22 7 7 23 23 1 1 7 7 11 11 16 16 11 11 15 15 13 13 27 27 13 13 28 28 15 15 29 29 16 16 30 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 14 14 14 14 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 7 5 7 2 8 2 8 3 7 3 7 14 20 21 14 20 21 12 22 12 22 10 11 10 11 12 23 12 23 1 13 1 13 2 4 2 4 2 4 10 24 10 24 9 24 9 24 15 16 15 16 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 178.7039 2.8488 -25.4852 158.6596 178.3633 -1.1051 1.6866 -177.7818 -2.3067 173.7269 -177.2474 -1.2138 69.9714 -166.3017 -48.7377 -115.0706 8.6563 126.2203 1.8613 179.4065 -173.1253 4.4199 174.6343 -1.7589 -1.2387 -177.6319 3.1912 -177.4101 179.9073 -0.694 141.7627 -41.7835 -34.7601 141.6937 -80.0981 99.369 156.7573 -23.7755 40.4798 -140.0531 0.0177 178.9856 -177.513 1.4549 -2.576 178.4581 178.0461 -0.9198 147.9823 -26.9753 -28.517 156.5254 -175.0679 3.9826 -0.1507 178.8998 176.2206 -2.9564 1.1217 -178.0553 -0.796 179.2576 -179.841 0.2126 -1.1428 179.3204 178.0095 -1.5274 0.7805 -179.5122 -179.2732 0.434 0.1875 -179.5195 179.7243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:19,17,18,12,15,16,9,10,8,13,5,7,14,6,11,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s6;s5;s5;s7;s1s7;s9s10;s11;s2s4s8;s13;s13;s15;s16;s17s18;s8;s8;s9;s10;s12;s3;s3;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.533029 0.000000 3.387239 3.777377 0.000000 7.666103 2.298402 4.457728 0.000000 4.445215 2.824208 2.431830 3.740852 0.000000 3.196342 3.484908 1.414754 4.563269 1.394883 0.000000 2.338894 4.454777 2.434056 5.842714 2.383540 1.375897 0.000000 5.620992 2.426467 2.874837 2.412461 1.494414 2.517904 3.766126 0.000000 4.940291 3.424468 3.708464 4.557405 1.394921 2.416129 2.752937 2.487150 0.000000 3.156816 4.879562 3.710161 6.418899 2.789595 2.415918 1.377624 4.283787 2.415979 0.000000 1.240010 5.547813 2.865200 6.932436 3.761118 2.488094 1.494238 5.005955 4.246854 2.452016 0.000000 4.416950 4.432121 4.204569 5.862904 2.415889 2.789818 2.384740 3.774172 1.394759 1.395008 3.737529 0.000000 2.338847 5.813879 3.560372 7.432219 4.673165 3.422100 2.583941 5.831543 5.173780 3.381957 1.454114 4.644119 0.000000 6.534978 1.227872 3.526928 1.378912 2.522765 3.369338 4.568635 1.518782 3.337207 5.087523 5.721007 4.571202 6.226863 0.000000 3.592282 5.106770 3.832796 6.988396 4.602827 3.586172 2.953303 5.683946 5.025658 3.559708 2.467652 4.582599 1.394933 5.762689 0.000000 2.780017 7.095263 4.567868 8.628034 5.982540 4.666503 3.849099 7.085836 6.525162 4.618526 2.467447 5.945428 1.394923 7.487052 2.416029 0.000000 4.753406 5.907553 4.989254 7.851306 5.872372 4.906608 4.347942 6.841708 6.289264 4.878201 3.746531 5.849035 2.415917 6.702657 1.394790 2.789596 0.000000 4.173797 7.691665 5.573827 9.340578 7.006419 5.743771 4.999938 8.044278 7.541644 5.697190 3.746572 6.968565 2.416115 8.232364 2.789835 1.394904 2.415913 0.000000 4.985417 7.172163 5.751659 8.991471 6.959686 5.842993 5.200412 7.937927 7.440783 5.804427 4.243977 6.927681 2.789863 7.887127 2.416073 2.415995 1.394877 1.394866 0.000000 6.345531 3.081989 3.870524 2.665118 2.125228 3.362103 4.475154 1.099216 2.595791 4.747016 5.810501 3.968186 6.741583 2.119395 6.616006 8.016089 7.803957 9.021513 8.928051 0.000000 5.535536 3.173863 2.590415 2.623357 2.160338 2.719799 4.059197 1.095610 3.346126 4.815233 5.093067 4.522825 5.965977 2.153816 5.996406 7.099843 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-28.8736 -4198.8468 -1431.3025 -730.9962 157.7087 -144.4694 64.5453 -29.3327 -2.2225 -26.7488 -945.4544 -970.8135 -355.1104 -76.8084 -74.2646 -19.4211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:19,17,18,12,15,16,9,10,8,13,5,7,14,6,11,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s6;s5;s5;s7;s1s7;s9s10;s11;s2s4s8;s13;s13;s15;s16;s17s18;s8;s8;s9;s10;s12;s3;s3;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.862468 0.000000 4.174220 2.846176 0.000000 7.919530 2.315366 4.470021 0.000000 4.822416 3.256338 2.438445 3.425117 0.000000 3.664332 3.420143 1.389238 4.338348 1.442988 0.000000 2.403411 4.778443 2.484717 5.555601 2.478427 1.442632 0.000000 6.165937 2.459826 2.889479 2.482356 1.528866 2.579522 3.886216 0.000000 5.024292 4.500857 3.722894 4.070460 1.408007 2.467404 2.830428 2.537976 0.000000 2.843653 5.696758 3.761930 5.961758 2.830638 2.475356 1.421816 4.353810 2.425491 0.000000 1.274269 5.653399 3.048852 6.782170 3.894189 2.608097 1.500594 5.182334 4.326320 2.472809 0.000000 4.222929 5.598756 4.259837 5.344443 2.467479 2.872589 2.467337 3.853924 1.416656 1.403382 3.790607 0.000000 2.394853 5.510985 3.120856 6.964241 4.638249 3.238234 2.627656 5.706068 5.335597 3.784901 1.509194 5.009317 0.000000 6.903446 1.275013 3.188615 1.377572 2.569891 3.260939 4.613282 1.536906 3.609913 5.250649 5.759595 4.861564 5.923942 0.000000 3.638435 4.855230 3.130208 6.266169 4.592591 3.350210 3.111724 5.507493 5.371493 4.240053 2.564193 5.245239 1.421652 5.370814 0.000000 2.850898 6.559731 4.122045 8.220061 5.906629 4.470772 3.867835 6.890435 6.642877 4.975591 2.517974 6.270766 1.420648 7.108874 2.452780 0.000000 4.796050 5.420695 4.125615 6.999721 5.820223 4.618847 4.514327 6.546409 6.684383 5.645878 3.851524 6.628520 2.456321 6.159426 1.411490 2.827447 0.000000 4.233177 6.976714 4.909718 8.783061 6.897342 5.479159 5.062848 7.735961 7.738758 6.217600 3.821274 7.465319 2.456415 7.711562 2.830303 1.409913 2.451369 0.000000 5.037607 6.470917 4.913589 8.239067 6.862928 5.542621 5.325974 7.587532 7.758981 6.499742 4.343597 7.620558 2.837110 7.293635 2.449406 2.447317 1.415294 1.416062 0.000000 6.904182 3.319798 3.956833 2.587639 2.160002 3.468923 4.621554 1.104043 2.597464 4.802146 6.013792 4.001541 6.676761 2.180801 6.505282 7.887326 7.581367 8.786331 8.653124 0.000000 6.206213 2.624271 2.727832 3.275286 2.166632 2.799479 4.146593 1.107648 3.289813 4.796575 5.276594 4.483880 5.757793 2.130256 5.716179 6.786052 6.702224 7.622968 7.588455 1.784752 0.000000 6.089317 4.859184 4.598183 3.925060 2.162743 3.457023 3.928229 2.716772 1.097939 3.419814 5.423498 2.177122 6.416714 3.765347 6.377984 7.730750 7.650290 8.804997 8.772178 2.317243 3.551655 0.000000 2.516162 6.721269 4.633872 7.013878 3.924985 3.451670 2.157234 5.446736 3.429119 1.094977 2.601531 2.178683 3.959687 6.325299 4.581519 4.987112 5.941537 6.263047 6.668411 5.874004 5.854951 4.339356 0.000000 4.886981 6.568766 5.353638 6.048211 3.455759 3.966645 3.459066 4.721269 2.186511 2.176463 4.649166 1.094063 5.918258 5.735895 6.171068 7.145963 7.544375 8.361029 8.536441 4.672772 5.393636 2.512499 2.525267 0.000000 3.793312 3.573534 1.017920 5.377646 3.362303 2.086156 2.686904 3.906137 4.545962 4.092669 2.703365 4.858063 2.427542 4.112198 2.609757 3.223709 3.488375 3.956813 4.069812 4.971070 3.671245 5.493871 4.790651 5.939626 0.000000 5.194701 1.893108 1.032152 3.792163 2.656127 2.096257 3.385361 2.564473 4.048293 4.562525 4.037706 4.843029 3.946209 2.469994 3.665555 4.909864 4.445638 5.504248 5.305468 3.664137 2.370786 4.755343 5.505013 5.919986 1.748659 0.000000 3.960862 4.269523 2.931924 5.381984 3.893749 2.874502 2.792390 4.822505 4.597676 3.773741 2.783566 4.567561 2.181622 4.621031 1.095499 3.444804 2.178754 3.925770 3.443131 5.758882 5.214319 5.542391 4.263811 5.479078 2.778420 3.356036 0.000000 2.547505 7.255694 4.612632 8.885598 6.278525 4.863425 4.120693 7.312921 6.924054 5.099837 2.684643 6.441896 2.166319 7.724250 3.435508 1.095110 3.922005 2.188684 3.448357 8.258823 7.125588 8.014894 4.979270 7.257805 3.746352 5.488428 4.335968 0.000000 5.748276 5.338256 4.625737 6.796214 6.150920 5.118251 5.175539 6.741889 7.015944 6.238589 4.734877 7.072511 3.447639 6.119696 2.174988 3.922839 1.095452 3.444527 2.180906 7.748369 6.992260 7.898350 6.603329 7.966364 4.149174 4.739720 2.507074 5.017260 0.000000 4.903376 7.916850 5.825613 9.802630 7.881763 6.449536 6.009273 8.692592 8.729540 7.139571 4.692122 8.423946 3.448300 8.695398 3.925821 2.175363 3.444148 1.095520 2.181110 9.746487 8.499710 9.802763 7.113273 9.302597 4.834800 6.411984 5.021290 2.526240 4.349973 0.000000 6.105608 7.114091 5.831673 8.925400 7.828442 6.545250 6.400317 8.457448 8.761453 7.572450 5.439266 8.667182 3.933036 8.030268 3.441705 3.440214 2.180622 2.181904 1.095927 9.532838 8.444959 9.750517 7.739604 9.581179 4.998793 6.107702 4.347868 4.357134 2.511995 2.512860 0.000000 8.175940 3.236926 5.042095 1.017876 3.510334 4.661959 5.773981 2.656820 3.815235 5.944074 7.117018 5.110320 7.479179 2.102311 6.864211 8.788103 7.710167 9.455522 8.974773 2.356620 3.569122 3.413053 6.980184 5.664603 6.000123 4.494690 5.924690 9.393805 7.545762 10.491250 9.713207 0.000000 8.544046 2.542535 5.023532 1.020394 4.294325 5.038944 6.230792 3.418713 4.970147 6.708231 7.354522 6.171051 7.357580 2.071363 6.495345 8.581046 7.048934 8.998456 8.307787 3.599993 4.121819 4.862184 7.729853 6.871849 5.839613 4.259382 5.616793 9.333894 6.693262 10.013471 8.891690 1.757906 0.000000 0.5714138 0.2561365 0.1927827 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= 214 214 214 214 214 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 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= 10153 NPrTT= 52444 LenC2= 9105 LenP2D= 29780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.21D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.491236085105 -838.606406630221 -0.115170545116 -838.702063671570 -0.095657041349 -838.159008707560 0.543054964009 -838.821834754460 -0.662826046899 -838.864585527097 -0.042750772638 -838.866746104183 -0.002160577086 -838.866884453075 -0.000138348892 -838.866914041614 -0.000029588539 -838.866918476214 -0.000004434600 -838.866837004075 0.000081472139 -838.866837300949 -0.000000296874 -838.866837188429 0.000000112520 -838.866837410983 -0.000000222554 -838.866837417810 -0.000000006827 -838.866837418213 -0.000000000403 -838.866837418254 -0.000000000041 -838.866837418260 -0.000000000006 -838.866837418 18 8.359791582838e+02 -4.635163871571e+03 1.621079532321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03567931e+00 1.31174229e+00 -6.52794247e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015024310 -0.032821777 -0.035303783 -0.023942514 0.022166317 0.035319964 -0.002665250 -0.008619077 0.010757403 0.010016677 0.007765781 -0.006246765 0.024008952 -0.000086057 0.001061443 0.012248721 0.028560480 -0.031479654 -0.040733506 0.004115030 0.001323863 0.005982466 -0.010312820 -0.002817132 -0.000447554 -0.002683961 0.003361827 0.006172226 -0.010822599 0.015522999 0.015848905 0.000165321 0.005037621 0.003311247 -0.011154734 0.015400070 0.007021769 0.002912507 0.006686721 0.016662459 -0.010227086 -0.026269028 0.006221928 0.012026009 0.012743999 -0.017852903 -0.001213205 -0.009732500 0.002950968 0.007400660 0.007699139 -0.007936150 -0.003106724 -0.006451224 -0.007667431 0.010148801 0.005190153 0.004726045 -0.002992100 0.001599843 -0.000633210 0.001026452 -0.008575696 0.006492937 0.001163192 0.000711545 -0.006206693 -0.001811399 0.000857167 0.000893370 -0.003689596 0.005067441 -0.003056342 0.000201418 -0.003251478 0.001458470 0.002742891 -0.000201113 0.007290006 -0.004478872 -0.000537975 0.003888334 -0.006149837 -0.003228218 0.001799162 0.004118889 0.004299480 -0.005885600 -0.000009221 -0.002696603 -0.004495368 0.004819189 0.002065141 0.000941611 -0.003396175 -0.002402272 -0.001389420 0.004242304 0.004487624 0.040733506 0.011735405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -838.899504720905 -838.899556997707 -0.000052276802 -838.899556374734 0.000000622973 -838.899749047932 -0.000192673198 -838.899748657408 0.000000390525 -838.899749319864 -0.000000662456 -838.899749449100 -0.000000129236 -838.899749459074 -0.000000009975 -838.899749459992 -0.000000000917 -838.899749460155 -0.000000000164 -838.899749460161 -0.000000000005 -838.899749460211 -0.000000000050 -838.899749460 12 8.347220264029e+02 -4.616271109929e+03 1.612211765153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13255 0.85914 0.97511 0.87939 1.27215 1.12713 0.95967 0.38700 0.27595 0.35578 1.13250 0.85925 0.96828 0.86416 1.08066 1.18832 1.11657 0.32190 0.36180 0.39935 1.15908 0.83125 0.81548 0.78888 1.01086 1.03560 1.09917 0.21900 0.28702 0.40924 1.15914 0.83129 0.82928 0.71613 1.04482 1.00423 1.09044 0.29904 0.23303 0.38637 1.17432 0.81395 0.74644 0.38930 0.87650 0.86557 0.85865 -0.21979 0.06104 0.07022 1.17442 0.81378 0.76029 0.41989 0.92813 0.82559 0.79992 -0.02068 0.09435 0.09291 1.17427 0.81389 0.74269 0.44905 0.88400 0.88698 0.85795 -0.11977 -0.01345 0.12661 1.17421 0.81414 0.72039 0.72919 0.91515 0.85616 0.93005 0.22440 0.09063 0.25904 1.17442 0.81400 0.75427 0.55920 0.93318 0.85503 0.81551 0.20589 0.12019 0.18371 1.17442 0.81398 0.75602 0.56628 0.93986 0.85098 0.80990 0.09698 0.15646 0.19997 1.17458 0.81368 0.78195 0.42550 0.91632 0.87556 0.68434 0.07447 0.05456 0.21815 1.17434 0.81418 0.74710 0.52563 0.91093 0.87308 0.84372 0.00497 0.17532 0.20858 1.17437 0.81387 0.75068 0.46914 0.89158 0.89243 0.81801 -0.04323 -0.10545 0.10167 1.17463 0.81406 0.79430 0.24749 0.78948 0.90001 0.75956 0.05594 0.10320 0.10001 1.17440 0.81396 0.75422 0.55764 0.91414 0.89174 0.79848 0.18452 0.03915 0.20707 1.17441 0.81401 0.75539 0.55574 0.87565 0.93150 0.79457 0.09208 0.14122 0.22237 1.17441 0.81413 0.75488 0.52618 0.88480 0.91430 0.80740 0.01829 0.13793 0.20226 1.17441 0.81414 0.75407 0.53688 0.90594 0.89623 0.80419 0.17093 -0.01593 0.19229 1.17444 0.81414 0.75774 0.54246 0.88948 0.91587 0.78819 0.07943 0.11177 0.15826 0.51340 0.26677 0.50474 0.22941 0.51770 0.26152 0.51231 0.22096 0.51580 0.25457 0.49420 0.18345 0.47042 0.17156 0.51382 0.22440 0.51096 0.21616 0.51533 0.25223 0.51545 0.25261 0.51549 0.25318 0.49207 0.18277 0.48681 0.17476 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.223884 -0.292773 -0.655594 -0.593789 0.363817 0.111408 0.197793 -0.713355 -0.415407 -0.364863 -0.019113 -0.277859 0.236922 0.261322 -0.335323 -0.356930 -0.234577 -0.233144 -0.231781 0.219829 0.265843 0.220777 0.266737 0.229627 0.322348 0.358017 0.261780 0.272878 0.232436 0.231947 0.231323 0.325157 0.338427 0.00000 1.83489216e+00 1.32378882e+00 5.10581355e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6638 3.3647 1.2978 5.8955 -78.4825 -116.3398 -110.8890 -7.5372 9.8318 3.8613 23.4213 -14.4361 -8.9852 -7.5372 9.8318 3.8613 108.2221 26.4516 10.6803 13.2169 61.3228 9.3109 -0.1957 -8.2699 41.7943 11.0915 -3986.1911 -2005.1703 -520.3541 128.4571 295.4135 11.4246 183.7220 42.4280 154.1407 -1044.2201 -910.0520 -401.3810 118.9265 82.5676 34.1507 0 -838.8997495 4.836E-9 2.811E-5 17.4131523,-10.7328769,-6.6802754,-5.6036915,7.3097026,2.8707912 C01 [X(C15H14N2O2)] 1.8348922 1.3237888 0.5105814 @ 0.000006228 -0.000019102 -0.000005520 -0.000019363 0.000076862 0.000011981 0.000049869 0.000003852 -0.000064347 -0.000058162 0.000013811 -0.000059389 -0.000024947 -0.000004341 -0.000001688 0.000015527 -0.000075567 0.000034972 0.000038315 0.000031302 -0.000017783 -0.000025175 0.000064809 -0.000053380 0.000030153 0.000009760 0.000003963 -0.000008788 -0.000023375 0.000020366 -0.000035771 0.000061660 0.000008819 -0.000014925 0.000017974 0.000007430 0.000078084 -0.000037606 0.000030944 0.000064306 -0.000049329 0.000030132 -0.000017778 -0.000012292 -0.000010717 -0.000051420 0.000018467 -0.000002749 -0.000000477 0.000000973 -0.000008474 0.000007469 -0.000022608 -0.000006030 0.000005245 -0.000003586 0.000001110 0.000013149 -0.000028026 0.000003757 0.000025741 0.000009204 0.000051501 -0.000006641 0.000003373 0.000003538 0.000005162 -0.000004870 -0.000002250 0.000000121 -0.000000422 0.000002660 -0.000057733 0.000024502 -0.000013254 -0.000002076 -0.000029905 0.000019713 -0.000017820 0.000005589 0.000009610 0.000007832 -0.000005084 0.000005214 -0.000008789 -0.000002043 -0.000004068 0.000000045 0.000002583 0.000003332 0.000000174 -0.000004708 -0.000002867 0.000006728 -0.000013682 0.000015640 -0.000004280 -0.000008173 -0.000012167 240.17269999999985 AuxInfo=1/0/N:19,17,18,12,15,16,9,10,8,13,5,7,14,6,11,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s6;s5;s5;s7;s1s7;s9s10;s11;s2s4s8;s13;s13;s15;s16;s17s18;s8;s8;s9;s10;s12;s3;s3;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000151075 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:19,17,18,12,15,16,9,10,8,13,5,7,14,6,11,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s6;s5;s5;s7;s1s7;s9s10;s11;s2s4s8;s13;s13;s15;s16;s17s18;s8;s8;s9;s10;s12;s3;s3;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19914.inp" -scrdir="/scratch/" chk=000151075-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 000151075 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000185 0.000055 0.062235 0.020623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.007238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1330.4376052671 218 512 218 67 67 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 0 240.17269999999985 AuxInfo=1/0/N:19,17,18,12,15,16,9,10,8,13,5,7,14,6,11,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s6;s5;s5;s7;s1s7;s9s10;s11;s2s4s8;s13;s13;s15;s16;s17s18;s8;s8;s9;s10;s12;s3;s3;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.862468 0.000000 4.174219 2.846177 0.000000 7.919530 2.315366 4.470022 0.000000 4.822415 3.256338 2.438445 3.425117 0.000000 3.664332 3.420142 1.389238 4.338348 1.442988 0.000000 2.403411 4.778442 2.484716 5.555600 2.478426 1.442632 0.000000 6.165936 2.459826 2.889479 2.482356 1.528867 2.579521 3.886215 0.000000 5.024292 4.500857 3.722894 4.070459 1.408007 2.467404 2.830428 2.537976 0.000000 2.843653 5.696759 3.761930 5.961758 2.830638 2.475356 1.421817 4.353811 2.425492 0.000000 1.274269 5.653400 3.048852 6.782170 3.894189 2.608098 1.500595 5.182334 4.326321 2.472809 0.000000 4.222928 5.598755 4.259836 5.344443 2.467478 2.872589 2.467336 3.853924 1.416656 1.403382 3.790607 0.000000 2.394854 5.510985 3.120855 6.964241 4.638249 3.238234 2.627657 5.706068 5.335597 3.784902 1.509194 5.009317 0.000000 6.903445 1.275013 3.188615 1.377572 2.569891 3.260938 4.613281 1.536906 3.609912 5.250648 5.759595 4.861563 5.923942 0.000000 3.638435 4.855230 3.130207 6.266168 4.592590 3.350210 3.111724 5.507493 5.371493 4.240054 2.564193 5.245239 1.421652 5.370813 0.000000 2.850898 6.559731 4.122044 8.220061 5.906628 4.470772 3.867835 6.890434 6.642877 4.975591 2.517973 6.270766 1.420648 7.108874 2.452780 0.000000 4.796050 5.420696 4.125615 6.999721 5.820223 4.618848 4.514327 6.546409 6.684384 5.645879 3.851524 6.628520 2.456321 6.159426 1.411490 2.827447 0.000000 4.233178 6.976714 4.909718 8.783061 6.897342 5.479160 5.062848 7.735961 7.738759 6.217600 3.821274 7.465319 2.456415 7.711562 2.830303 1.409914 2.451369 0.000000 5.037607 6.470917 4.913589 8.239067 6.862928 5.542622 5.325974 7.587532 7.758981 6.499742 4.343597 7.620558 2.837110 7.293635 2.449406 2.447317 1.415293 1.416062 0.000000 6.904182 3.319798 3.956834 2.587640 2.160003 3.468923 4.621553 1.104044 2.597464 4.802147 6.013793 4.001540 6.676762 2.180801 6.505282 7.887326 7.581368 8.786332 8.653124 0.000000 6.206213 2.624271 2.727833 3.275286 2.166633 2.799479 4.146592 1.107647 3.289813 4.796575 5.276594 4.483880 5.757793 2.130256 5.716178 6.786051 6.702225 7.622968 7.588456 1.784753 0.000000 6.089317 4.859184 4.598183 3.925060 2.162743 3.457022 3.928229 2.716772 1.097939 3.419814 5.423499 2.177122 6.416714 3.765347 6.377984 7.730750 7.650290 8.804998 8.772179 2.317242 3.551655 0.000000 2.516161 6.721269 4.633871 7.013878 3.924984 3.451670 2.157234 5.446736 3.429120 1.094977 2.601531 2.178683 3.959687 6.325299 4.581519 4.987112 5.941537 6.263047 6.668410 5.874005 5.854950 4.339356 0.000000 4.886981 6.568766 5.353638 6.048211 3.455759 3.966644 3.459066 4.721269 2.186511 2.176463 4.649166 1.094063 5.918258 5.735895 6.171068 7.145963 7.544375 8.361029 8.536441 4.672772 5.393636 2.512500 2.525267 0.000000 3.793312 3.573534 1.017920 5.377646 3.362303 2.086156 2.686904 3.906137 4.545962 4.092670 2.703365 4.858063 2.427542 4.112198 2.609756 3.223708 3.488374 3.956813 4.069812 4.971071 3.671245 5.493871 4.790650 5.939626 0.000000 5.194700 1.893108 1.032152 3.792163 2.656127 2.096256 3.385360 2.564473 4.048293 4.562525 4.037706 4.843028 3.946209 2.469995 3.665554 4.909863 4.445639 5.504248 5.305468 3.664138 2.370786 4.755343 5.505012 5.919986 1.748658 0.000000 3.960862 4.269523 2.931924 5.381984 3.893749 2.874502 2.792390 4.822505 4.597676 3.773742 2.783566 4.567561 2.181623 4.621030 1.095499 3.444804 2.178754 3.925771 3.443131 5.758882 5.214318 5.542391 4.263812 5.479079 2.778419 3.356035 0.000000 2.547505 7.255694 4.612632 8.885598 6.278525 4.863425 4.120693 7.312921 6.924055 5.099837 2.684643 6.441896 2.166319 7.724249 3.435508 1.095110 3.922004 2.188684 3.448357 8.258824 7.125588 8.014894 4.979270 7.257805 3.746352 5.488428 4.335968 0.000000 5.748276 5.338257 4.625737 6.796214 6.150920 5.118251 5.175539 6.741889 7.015944 6.238589 4.734877 7.072511 3.447639 6.119696 2.174987 3.922839 1.095452 3.444527 2.180906 7.748369 6.992260 7.898350 6.603329 7.966364 4.149174 4.739720 2.507074 5.017260 0.000000 4.903376 7.916850 5.825612 9.802629 7.881762 6.449536 6.009273 8.692591 8.729540 7.139571 4.692121 8.423945 3.448299 8.695398 3.925821 2.175363 3.444147 1.095519 2.181110 9.746487 8.499709 9.802763 7.113273 9.302596 4.834800 6.411983 5.021289 2.526239 4.349972 0.000000 6.105608 7.114091 5.831672 8.925400 7.828441 6.545250 6.400316 8.457447 8.761452 7.572450 5.439265 8.667181 3.933035 8.030267 3.441705 3.440214 2.180621 2.181904 1.095926 9.532838 8.444959 9.750517 7.739604 9.581179 4.998792 6.107701 4.347868 4.357134 2.511995 2.512859 0.000000 8.175939 3.236925 5.042095 1.017876 3.510333 4.661958 5.773980 2.656820 3.815235 5.944074 7.117018 5.110320 7.479179 2.102311 6.864210 8.788102 7.710167 9.455522 8.974773 2.356619 3.569122 3.413053 6.980184 5.664603 6.000123 4.494690 5.924689 9.393804 7.545762 10.491250 9.713206 0.000000 8.544046 2.542535 5.023532 1.020394 4.294325 5.038943 6.230791 3.418713 4.970147 6.708231 7.354522 6.171050 7.357580 2.071363 6.495344 8.581045 7.048934 8.998456 8.307787 3.599993 4.121819 4.862183 7.729853 6.871849 5.839612 4.259382 5.616793 9.333894 6.693262 10.013471 8.891690 1.757906 0.000000 C15H14N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:19,17,18,12,15,16,9,10,8,13,5,7,14,6,11,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:33O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s5;s6;s5;s5;s7;s1s7;s9s10;s11;s2s4s8;s13;s13;s15;s16;s17s18;s8;s8;s9;s10;s12;s3;s3;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5714139 0.2561365 0.1927827 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 9105 LenP2D= 29780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.21D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.551439932855 -838.651272041109 -0.099832108255 -838.717729592762 -0.066457551653 -838.239150928044 0.478578664718 -838.865453191170 -0.626302263126 -838.890444593313 -0.024991402143 -838.898688021421 -0.008243428108 -838.899703884933 -0.001015863512 -838.899757621391 -0.000053736458 -838.899765354529 -0.000007733138 -838.899679397860 0.000085956668 -838.899679668543 -0.000000270683 -838.899679659936 0.000000008607 -838.899679893556 -0.000000233620 -838.899679923745 -0.000000030189 -838.899679924718 -0.000000000974 -838.899679924958 -0.000000000240 -838.899679924965 -0.000000000007 -838.899679924989 -0.000000000024 -838.899679925 19 8.347224098630e+02 -4.616271687210e+03 1.612211992155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185721. 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= 23871 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= 1.01D-14 1.00D-09 XBig12= 5.64D+02 1.05D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.78D+02 2.11D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 5.40D-01 5.63D-02. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.52D-04 1.20D-03. 79 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 4.55D-08 1.94D-05. 10 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 6.14D-12 2.69D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.97D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.989 -19.745 198.049 -21.574 1.625 115.203 447.570 -26.648 426.190 -69.295 13.471 222.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2394.400S Sat Sep 2 19:11:32 2017 -18.75424 -18.74281 -14.04390 -13.99551 -10.02622 -9.98128 -9.95788 -9.92651 -9.92019 -9.91986 -9.91737 -9.91606 -9.91426 -9.91348 -9.91211 -9.91132 -9.90906 -9.90277 -9.89655 -0.96542 -0.93623 -0.84902 -0.84084 -0.78390 -0.76542 -0.72184 -0.69555 -0.68217 -0.67054 -0.64436 -0.59208 -0.56648 -0.55799 -0.54754 -0.53312 -0.51216 -0.49933 -0.47980 -0.47112 -0.45191 -0.43428 -0.42828 -0.41287 -0.40785 -0.40111 -0.39299 -0.38491 -0.38035 -0.37274 -0.36309 -0.35611 -0.34847 -0.34674 -0.33398 -0.32204 -0.31543 -0.31039 -0.30285 -0.29989 -0.27261 -0.25055 -0.23643 -0.23452 -0.23169 -0.21935 -0.19357 -0.17445 -0.09445 -0.04927 -0.04404 -0.03852 -0.02404 0.00759 0.03505 0.07817 0.08739 0.09253 0.09846 0.10393 0.11393 0.11875 0.12724 0.13375 0.13524 0.13785 0.13984 0.14682 0.15287 0.15960 0.17015 0.18028 0.19481 0.19749 0.21111 0.21563 0.21905 0.22473 0.23522 0.24569 0.25464 0.25867 0.26650 0.27373 0.27785 0.28324 0.28970 0.30370 0.30738 0.31950 0.32593 0.33079 0.33983 0.34573 0.34825 0.35588 0.35819 0.36402 0.36895 0.37801 0.38188 0.38364 0.38830 0.39583 0.40223 0.40699 0.40847 0.41256 0.41614 0.42540 0.43197 0.44148 0.44483 0.45054 0.45987 0.46291 0.47140 0.47836 0.49120 0.51138 0.51452 0.52240 0.53608 0.55724 0.56783 0.57121 0.59093 0.60136 0.61557 0.61936 0.62829 0.64630 0.65538 0.65905 0.67197 0.69015 0.70366 0.71311 0.72799 0.76663 0.78579 0.79519 0.81324 0.83601 0.85375 0.86306 0.88910 0.89613 0.89925 0.91361 0.92480 0.94113 0.95199 0.95953 0.97999 0.98164 0.99892 1.01041 1.02133 1.05900 1.08102 1.09753 1.10429 1.11699 1.12903 1.15057 1.17050 1.18412 1.20945 1.22526 1.26379 1.27781 1.30382 1.34062 1.39240 1.44120 1.48169 1.51206 1.65439 1.67220 22.26980 22.41178 22.45352 22.52941 22.54926 22.56875 22.59087 22.62079 22.63355 22.66470 22.67574 22.70192 22.70846 22.76863 22.79190 31.42128 31.53570 41.52796 41.55502 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.223866 -0.292846 -0.655695 -0.593868 0.363990 0.111303 0.198151 -0.713602 -0.415416 -0.365006 -0.019256 -0.277827 0.236941 0.261529 -0.335253 -0.356992 -0.234663 -0.233069 -0.231771 0.219883 0.265832 0.220770 0.266765 0.229610 0.322362 0.358010 0.261743 0.272934 0.232474 0.231913 0.231322 0.325165 0.338430 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.223866 -0.292846 0.024677 0.069727 0.363990 0.111303 0.198151 -0.227888 -0.194646 -0.098241 -0.019256 -0.048216 0.236941 0.261529 -0.073510 -0.084057 -0.002189 -0.001155 -0.000449 0.00000 -1.79768695e+00 -1.23028092e+00 7.96746481e-01 2.45988847e+02 -1.97445343e+01 1.98049169e+02 -2.15741660e+01 1.62510098e+00 1.15203048e+02 -12.4770 -5.8176 -3.9787 -0.0003 0.0001 0.0006 31.6763 40.1882 47.8935 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 31.4358 40.1528 47.8484 55.3120 86.1806 110.7242 135.8544 184.3788 205.8880 224.5509 268.6269 284.5494 294.9603 364.0511 403.0027 410.7720 414.2420 443.5959 467.0342 493.2185 517.1083 526.0357 537.1895 549.9787 577.7610 593.0820 612.3246 625.9408 667.8307 696.6702 707.1596 722.9919 735.1593 749.7206 779.6437 809.1778 821.1917 859.9430 863.4090 868.3282 921.7631 933.5741 941.3812 956.6345 969.6929 987.0744 989.8180 1003.2839 1025.1130 1059.4713 1081.2486 1091.9183 1140.7686 1156.6144 1171.7006 1173.2420 1185.9582 1194.3850 1263.0256 1281.1756 1290.8709 1308.7819 1316.9630 1369.9001 1381.9210 1396.2600 1431.5302 1453.7073 1453.9871 1471.5952 1474.7846 1524.9814 1575.2781 1583.4485 1585.5305 1604.8459 1610.8570 1635.2240 1694.1652 2988.8977 3062.1061 3110.3927 3127.5475 3137.1640 3145.7845 3147.9229 3157.9649 3167.6410 3168.5340 3322.3130 3520.3101 3610.0596 3675.0535 4.8955 5.9522 4.4710 5.4085 4.3988 5.4722 7.5528 5.1413 4.3922 4.8938 5.1676 5.6166 4.7591 7.5424 2.8397 4.0693 2.3179 3.2373 2.9598 2.2703 1.4095 1.4092 3.4914 2.8620 3.8377 4.4351 6.3908 1.8378 3.7566 3.2931 2.0881 2.6444 1.3099 1.9857 1.8720 3.0028 4.7593 2.1906 1.7533 3.6945 1.6965 1.7607 1.5659 2.6771 1.3838 1.7614 3.1935 1.3299 2.1375 1.7404 1.5798 1.9468 1.9358 1.3155 1.1652 1.0616 1.1386 2.7606 1.8644 2.8646 1.5964 1.8824 1.4273 3.9017 8.8369 5.2518 2.2536 2.1446 1.3886 2.5934 2.5026 9.9098 4.5993 3.3780 5.1121 5.5548 3.3159 2.1058 1.1779 1.0613 1.1001 1.0892 1.0850 1.0880 1.0887 1.0926 1.0962 1.0989 1.1011 1.0648 1.0453 1.0873 1.1040 0.0029 0.0057 0.0060 0.0097 0.0192 0.0395 0.0821 0.1030 0.1097 0.1454 0.2197 0.2679 0.2439 0.5890 0.2717 0.4045 0.2343 0.3753 0.3804 0.3254 0.2221 0.2298 0.5936 0.5100 0.7548 0.9192 1.4118 0.4242 0.9872 0.9417 0.6152 0.8144 0.4171 0.6576 0.6704 1.1584 1.8910 0.9545 0.7701 1.6412 0.8493 0.9041 0.8176 1.4435 0.7667 1.0111 1.8434 0.7887 1.3234 1.1510 1.0882 1.3676 1.4843 1.0368 0.9425 0.8610 0.9436 2.3203 1.7524 2.7703 1.5673 1.8998 1.4585 4.3140 9.9429 6.0324 2.7210 2.6703 1.7296 3.3090 3.2070 13.5783 6.7245 4.9902 7.5719 8.4291 5.0696 3.3176 1.9918 5.5860 6.0777 6.2083 6.2531 6.3091 6.3479 6.3791 6.4410 6.4965 6.5134 6.9243 7.6321 8.3491 8.7851 3.6894 0.8595 5.6656 6.8715 4.2539 3.7423 1.4580 1.1965 12.0826 6.6888 1.7919 4.0404 0.5565 6.6985 0.4546 6.2887 3.0791 2.3348 16.3074 7.6318 97.7163 54.5863 26.0957 60.1729 17.9639 2.7310 0.0864 144.5813 10.6196 6.1691 65.4802 162.7985 73.2313 86.2161 18.3378 9.9327 1.3591 11.3300 7.0974 7.1623 4.9578 3.0888 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