Gaussian 09 GINC-KIMIK2078 CBGUSER 000289446 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.61899999999986 0 1 AuxInfo=1/0/N:17,19,18,16,10,9,8,14,11,13,7,15,12,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:31ClOON2C3C3C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s7s9;s2s3;s4;s12;s4s7;s1s13;s12;s13;s15;s16s18;s8;s9;s10;s11;s11;s14;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8047.inp" -scrdir="/scratch/" chk=000289446.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289446 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 0 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 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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 17 18 18 19 15 5 11 6 11 12 14 6 8 9 8 10 14 20 10 21 22 23 24 13 16 15 17 25 18 19 26 27 28 29 19 30 31 1.7287 1.3899 1.4645 1.3856 1.4683 1.4294 1.2939 1.428 1.3745 1.3777 1.4218 1.3999 1.4822 1.0918 1.4123 1.0862 1.0908 1.0979 1.098 1.4148 1.4092 1.4042 1.4895 1.1048 1.3941 1.3942 1.0904 1.1007 1.0972 1.1033 1.3985 1.0892 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 12 2 2 6 3 3 5 8 8 10 5 5 7 6 6 10 7 7 9 2 2 2 3 3 23 4 4 13 12 12 15 4 4 7 1 1 13 12 12 19 13 13 13 27 27 28 15 15 19 16 16 18 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 11 11 14 6 8 8 5 9 9 10 14 14 7 20 20 10 21 21 9 22 22 3 23 24 23 24 24 13 16 16 15 17 17 7 25 25 13 18 18 19 26 26 27 28 29 28 29 29 19 30 30 18 31 31 106.046 106.0376 122.1894 109.8433 127.8799 122.2768 110.0016 128.0263 121.9721 121.3914 120.2671 118.3414 116.1123 122.7613 121.1262 116.1246 122.2389 121.6366 122.1228 120.0157 117.8614 108.0714 107.9737 107.9757 107.777 107.7814 116.972 122.135 116.9853 120.6448 117.0218 123.2165 119.758 119.976 125.3481 114.6752 118.6708 118.2363 123.0918 120.2431 119.4504 120.3038 111.2758 113.6795 110.8577 107.7646 106.6915 106.1978 118.6897 120.5904 120.7196 120.3062 119.9144 119.7794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 11 11 6 6 6 14 14 12 12 2 2 8 8 2 2 6 6 3 3 5 5 10 10 14 14 8 8 14 14 8 8 10 10 6 6 21 21 4 4 16 16 4 4 13 13 12 12 17 17 12 12 12 15 15 15 1 1 13 13 12 12 26 26 15 15 30 30 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 5 5 11 11 11 6 6 11 11 11 12 12 14 14 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 14 14 14 14 10 10 10 10 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 8 3 23 24 5 9 2 23 24 13 16 7 25 3 9 3 9 7 20 7 20 10 21 10 21 5 20 5 20 9 22 9 22 4 25 4 25 7 22 7 22 15 17 15 17 19 26 19 26 1 18 1 18 27 28 29 27 28 29 19 30 19 30 18 31 18 31 16 31 16 31 0.0555 -179.9582 -0.093 -116.4196 116.2399 -0.0624 179.9518 0.0957 116.5502 -116.3634 75.238 -110.3 179.9125 0.2523 0.0046 179.9914 -179.9826 0.0042 -179.9458 0.2114 0.0389 -179.8039 179.9442 -0.0731 -0.0401 179.9426 -0.0458 179.7998 179.8936 -0.2608 0.0104 -179.8965 -179.9301 0.163 4.5293 -175.7758 -175.5295 4.1654 0.0328 179.9417 -179.95 -0.0412 174.7887 -4.5015 0.5255 -178.7647 -175.0406 4.3592 -0.4912 178.9086 179.4688 -0.1641 -1.2152 179.1519 -117.8439 4.0462 123.5876 62.8845 -175.2254 -55.684 -179.8723 0.3258 -0.2379 179.9603 0.0735 179.974 -179.3212 0.5793 0.2835 -179.6172 -179.9149 0.1844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 51794 LenC2= 8481 LenP2D= 27410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.78D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00571 0.00989 0.01054 0.01573 0.01662 0.01806 0.01914 0.01945 0.02011 0.02018 0.02037 0.02056 0.02084 0.02092 0.02130 0.02137 0.02138 0.02149 0.02191 0.02215 0.02242 0.03416 0.03716 0.07173 0.07338 0.07362 0.09894 0.11528 0.11803 0.13059 0.15848 0.15987 0.15998 0.16000 0.16001 0.16011 0.16023 0.16093 0.16224 0.17162 0.22050 0.22152 0.22449 0.23500 0.24077 0.24465 0.24634 0.24796 0.24985 0.25001 0.25043 0.26496 0.28233 0.31752 0.33245 0.33303 0.33482 0.33663 0.33893 0.33912 0.33984 0.34301 0.34601 0.34725 0.34768 0.34835 0.34891 0.35251 0.35495 0.35568 0.38663 0.40438 0.40610 0.41517 0.42714 0.43380 0.44680 0.45121 0.45657 0.46159 0.47184 0.47561 0.48191 0.49579 0.51371 0.69440 RFO step: Lambda=-1.75415212D-07. 1 2 3 0.00190496 0.00000151 0.00000000 0.00000109 0.00000015 0.00000015 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 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 3.47429 2.67816 2.80565 2.66492 2.81973 2.68341 2.47507 2.67838 2.62403 2.64081 2.70751 2.68768 2.77878 2.06426 2.68074 2.06431 2.07135 2.08506 2.08454 2.71967 2.68874 2.67685 2.86861 2.09712 2.65817 2.65712 2.06730 2.09104 2.08196 2.08447 2.67180 2.06579 2.06892 1.84815 1.84464 2.14123 1.92223 2.22717 2.13379 1.93123 2.22335 2.12861 2.10428 2.10057 2.07833 2.03944 2.15376 2.08999 2.03473 2.11904 2.12942 2.12552 2.07888 2.07879 1.87844 1.90629 1.90632 1.89824 1.89851 1.97370 2.15284 2.02666 2.10223 2.02419 2.14326 2.11454 2.13252 2.13005 2.02030 2.07465 2.03717 2.17136 2.11018 2.05769 2.11527 1.95085 1.94568 1.92553 1.88519 1.86040 1.89312 2.06209 2.10193 2.11903 2.09512 2.09890 2.08911 -0.00767 3.13534 0.01208 -2.04594 2.07044 0.00752 -3.13562 -0.01203 2.05118 -2.07544 0.92676 -2.27275 -3.11137 0.05838 0.00006 -3.14008 3.14033 0.00018 3.14013 -0.00140 0.00011 -3.14142 -3.14026 0.00074 -0.00037 3.14062 -0.00020 3.14133 3.13990 -0.00175 0.00000 -3.14054 -3.14012 0.00253 0.02474 3.13983 -3.11832 -0.00323 0.00028 3.14082 -3.14071 -0.00017 3.11970 0.03020 0.03843 -3.05107 -3.14094 0.01086 -0.05547 3.09634 3.13823 0.00022 -0.05453 3.09064 -1.79214 0.31972 2.42427 1.40418 -2.76714 -0.66259 3.12249 -0.00148 -0.02260 3.13661 0.03211 -3.12022 -3.12003 0.01082 0.00618 -3.12473 3.12998 -0.00093 0.00015 -0.00007 -0.00003 -0.00009 0.00000 0.00006 -0.00001 0.00006 0.00000 -0.00002 -0.00002 -0.00003 0.00005 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00000 -0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00006 0.00006 0.00002 0.00001 -0.00003 0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00003 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 0.00006 0.00002 0.00003 0.00001 0.00007 -0.00005 -0.00009 0.00001 0.00001 -0.00004 0.00002 0.00003 0.00000 -0.00006 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00011 -0.00018 -0.00003 -0.00002 -0.00005 0.00003 0.00000 -0.00003 0.00000 -0.00004 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00003 -0.00007 0.00009 0.00000 -0.00007 0.00007 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00008 -0.00033 0.00026 0.00005 -0.00013 -0.00010 0.00024 -0.00001 -0.00004 0.00005 -0.00008 -0.00014 0.00022 -0.00002 0.00014 -0.00012 -0.00011 -0.00006 0.00001 0.00001 0.00006 0.00010 -0.00015 0.00009 0.00006 0.00004 -0.00005 0.00001 -0.00034 -0.00025 0.00053 0.00058 0.00050 0.00032 0.00022 -0.00053 -0.00057 -0.00049 0.00290 0.00252 -0.00049 -0.00004 0.00001 0.00011 -0.00007 0.00003 -0.00009 -0.00013 0.00001 -0.00003 0.00010 0.00010 -0.00002 -0.00001 -0.00006 -0.00002 -0.00003 0.00002 0.00007 0.00004 0.00004 0.00001 -0.00013 -0.00055 -0.00010 -0.00052 -0.00003 0.00000 -0.00003 0.00000 -0.00060 -0.00081 -0.00020 -0.00041 0.00055 0.00044 0.00017 0.00005 0.00006 0.00010 0.00026 0.00030 0.00151 0.00141 0.00149 0.00129 0.00120 0.00128 0.00008 0.00007 0.00004 0.00003 -0.00002 -0.00001 0.00010 0.00010 -0.00008 -0.00009 -0.00007 -0.00008 0.00045 -0.00015 -0.00009 -0.00018 0.00000 0.00009 -0.00001 0.00015 -0.00001 -0.00003 -0.00005 -0.00007 0.00009 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00006 0.00003 -0.00008 0.00002 -0.00018 0.00000 -0.00002 0.00004 -0.00001 0.00006 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00011 -0.00004 0.00003 0.00001 -0.00003 0.00007 -0.00004 0.00005 0.00001 -0.00006 -0.00002 -0.00012 0.00014 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00005 -0.00003 0.00000 -0.00003 -0.00004 -0.00004 0.00013 -0.00011 0.00011 0.00004 -0.00015 -0.00001 0.00018 -0.00001 0.00014 -0.00013 0.00007 -0.00025 0.00019 0.00006 0.00005 -0.00012 0.00010 0.00016 0.00008 -0.00017 -0.00011 -0.00007 -0.00009 0.00003 0.00006 -0.00003 -0.00006 0.00010 -0.00093 -0.00069 0.00142 0.00149 0.00134 0.00085 0.00067 -0.00139 -0.00143 -0.00132 -0.00079 0.00000 0.00035 0.00041 0.00005 0.00022 -0.00017 0.00000 -0.00024 -0.00019 0.00002 0.00007 0.00017 0.00019 -0.00003 -0.00001 -0.00001 -0.00006 -0.00003 -0.00008 -0.00002 -0.00005 0.00000 -0.00003 0.00012 0.00006 0.00009 0.00003 0.00004 0.00007 0.00002 0.00005 0.00070 0.00034 -0.00013 -0.00049 -0.00049 -0.00044 0.00028 0.00033 -0.00023 -0.00008 0.00011 0.00026 0.00090 0.00086 0.00092 0.00053 0.00050 0.00056 0.00030 0.00011 0.00015 -0.00004 -0.00021 -0.00005 -0.00026 -0.00011 0.00000 -0.00015 0.00019 0.00004 0.00092 -0.00009 -0.00007 -0.00015 0.00001 0.00016 -0.00006 0.00006 0.00000 -0.00002 -0.00009 -0.00005 0.00012 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00008 0.00006 -0.00018 -0.00016 -0.00022 -0.00002 -0.00007 0.00007 -0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00006 -0.00001 0.00003 0.00001 -0.00017 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00007 0.00004 -0.00010 -0.00004 -0.00011 0.00015 -0.00002 -0.00008 0.00010 0.00000 -0.00002 0.00002 -0.00004 -0.00002 -0.00005 -0.00007 -0.00006 0.00022 -0.00044 0.00037 0.00010 -0.00028 -0.00010 0.00041 -0.00002 0.00009 -0.00008 -0.00001 -0.00040 0.00041 0.00004 0.00020 -0.00024 -0.00001 0.00010 0.00008 -0.00016 -0.00005 0.00002 -0.00025 0.00012 0.00013 0.00001 -0.00012 0.00011 -0.00127 -0.00095 0.00196 0.00207 0.00184 0.00117 0.00089 -0.00192 -0.00200 -0.00181 0.00211 0.00252 -0.00014 0.00037 0.00006 0.00033 -0.00024 0.00002 -0.00032 -0.00032 0.00004 0.00004 0.00026 0.00029 -0.00005 -0.00002 -0.00007 -0.00007 -0.00006 -0.00006 0.00005 -0.00001 0.00004 -0.00002 -0.00002 -0.00049 -0.00001 -0.00048 0.00001 0.00007 -0.00001 0.00005 0.00010 -0.00047 -0.00033 -0.00090 0.00006 0.00000 0.00044 0.00038 -0.00017 0.00002 0.00037 0.00056 0.00240 0.00227 0.00242 0.00183 0.00169 0.00184 0.00038 0.00018 0.00019 -0.00001 -0.00023 -0.00007 -0.00016 0.00000 -0.00009 -0.00024 0.00012 -0.00004 3.47521 2.67806 2.80558 2.66477 2.81973 2.68357 2.47501 2.67844 2.62402 2.64079 2.70742 2.68763 2.77890 2.06425 2.68072 2.06430 2.07134 2.08507 2.08446 2.71973 2.68856 2.67670 2.86840 2.09710 2.65810 2.65720 2.06729 2.09107 2.08197 2.08444 2.67179 2.06573 2.06892 1.84817 1.84466 2.14106 1.92220 2.22719 2.13380 1.93123 2.22336 2.12860 2.10435 2.10061 2.07823 2.03940 2.15365 2.09014 2.03471 2.11896 2.12952 2.12552 2.07885 2.07881 1.87840 1.90627 1.90627 1.89817 1.89845 1.97392 2.15240 2.02703 2.10232 2.02390 2.14315 2.11496 2.13250 2.13014 2.02022 2.07463 2.03678 2.17177 2.11022 2.05788 2.11504 1.95084 1.94578 1.92561 1.88504 1.86035 1.89314 2.06184 2.10205 2.11916 2.09513 2.09879 2.08922 -0.00894 3.13440 0.01404 -2.04387 2.07229 0.00869 -3.13473 -0.01395 2.04918 -2.07724 0.92887 -2.27023 -3.11151 0.05875 0.00013 -3.13975 3.14009 0.00021 3.13981 -0.00172 0.00015 -3.14138 -3.13999 0.00103 -0.00042 3.14060 -0.00027 3.14126 3.13984 -0.00181 0.00005 -3.14055 -3.14008 0.00251 0.02472 3.13934 -3.11833 -0.00371 0.00029 3.14089 -3.14072 -0.00012 3.11980 0.02974 0.03809 -3.05197 -3.14088 0.01086 -0.05502 3.09672 3.13806 0.00024 -0.05416 3.09120 -1.78974 0.32199 2.42668 1.40601 -2.76545 -0.66075 3.12288 -0.00130 -0.02241 3.13659 0.03188 -3.12029 -3.12019 0.01082 0.00610 -3.12497 3.13010 -0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000023 0.007911 0.001905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.408729e-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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 17 18 18 19 15 5 11 6 11 12 14 6 8 9 8 10 14 20 10 21 22 23 24 13 16 15 17 25 18 19 26 27 28 29 19 30 31 1.8385 1.4172 1.4847 1.4102 1.4921 1.42 1.3097 1.4173 1.3886 1.3975 1.4328 1.4223 1.4705 1.0924 1.4186 1.0924 1.0961 1.1034 1.1031 1.4392 1.4228 1.4165 1.518 1.1097 1.4066 1.4061 1.094 1.1065 1.1017 1.1031 1.4139 1.0932 1.0948 -DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 5 6 12 2 2 6 3 3 5 8 8 10 5 5 7 6 6 10 7 7 9 2 2 2 3 3 23 4 4 13 12 12 15 4 4 7 1 1 13 12 12 19 13 13 13 27 27 28 15 15 19 16 16 18 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 11 11 14 6 8 8 5 9 9 10 14 14 7 20 20 10 21 21 9 22 22 3 23 24 23 24 24 13 16 16 15 17 17 7 25 25 13 18 18 19 26 26 27 28 29 28 29 29 19 30 30 18 31 31 105.8911 105.6903 122.6832 110.1356 127.6072 122.2572 110.6514 127.3884 121.9601 120.5665 120.354 119.0794 116.8514 123.4012 119.7474 116.5813 121.412 122.0067 121.7834 119.1108 119.1057 107.6265 109.2223 109.2241 108.761 108.7766 113.0844 123.3485 116.1192 120.4487 115.9774 122.7996 121.1544 122.1845 122.0426 115.7548 118.8685 116.7214 124.4099 120.9043 117.8968 121.1963 111.7753 111.4795 110.3247 108.0137 106.5929 108.4677 118.149 120.4315 121.4115 120.0418 120.2584 119.697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 5 5 5 11 11 6 6 6 14 14 12 12 2 2 8 8 2 2 6 6 3 3 5 5 10 10 14 14 8 8 14 14 8 8 10 10 6 6 21 21 4 4 16 16 4 4 13 13 12 12 17 17 12 12 12 15 15 15 1 1 13 13 12 12 26 26 15 15 30 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 5 5 11 11 11 6 6 11 11 11 12 12 14 14 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 14 14 14 14 10 10 10 10 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 8 3 23 24 5 9 2 23 24 13 16 7 25 3 9 3 9 7 20 7 20 10 21 10 21 5 20 5 20 9 22 9 22 4 25 4 25 7 22 7 22 15 17 15 17 19 26 19 26 1 18 1 18 27 28 29 27 28 29 19 30 19 30 18 31 18 31 16 31 16 -0.4393 179.642 0.6923 -117.2235 118.6277 0.431 -179.6576 -0.6895 117.5241 -118.9137 53.0992 -130.2191 -178.2682 3.3451 0.0037 -179.9133 179.9275 0.0105 179.9161 -0.0804 0.0064 -179.9901 -179.9236 0.0421 -0.0213 179.9444 -0.0114 179.9852 179.903 -0.1004 0.0001 -179.9396 -179.9154 0.1449 1.4175 179.8992 -178.6669 -0.1851 0.0161 179.9558 -179.9494 -0.0097 178.7454 1.7305 2.2016 -174.8133 -179.9627 0.6223 -3.178 177.407 179.8075 0.0124 -3.1245 177.0804 -102.6821 18.3187 138.9003 80.4538 -158.5454 -37.9638 178.9058 -0.0848 -1.2951 179.7143 1.8398 -178.7757 -178.7646 0.6199 0.3544 -179.0336 179.3346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.61899999999986 AuxInfo=1/0/N:17,19,18,16,10,9,8,14,11,13,7,15,12,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:31ClOON2C3C3C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s7s9;s2s3;s4;s12;s4s7;s1s13;s12;s13;s15;s16s18;s8;s9;s10;s11;s11;s14;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.066595 0.000000 11.112856 2.373743 0.000000 5.188197 5.252435 6.349614 0.000000 9.094075 1.389924 2.304908 4.217247 0.000000 9.802497 2.306191 1.385600 5.047021 1.427989 0.000000 7.162101 3.711921 4.132831 2.405756 2.372989 2.763725 0.000000 7.783213 2.483401 3.608349 2.848878 1.374517 2.454538 1.421794 0.000000 9.358672 3.611650 2.483880 4.861589 2.453664 1.377657 2.461029 2.891480 0.000000 8.029334 4.129281 3.702305 3.651048 2.756220 2.367661 1.399890 2.460624 1.412260 0.000000 11.290273 1.464461 1.468320 6.476442 2.280743 2.280348 4.593038 3.629634 3.633339 4.586684 0.000000 3.998298 6.649851 7.769349 1.429372 5.645562 6.451405 3.746390 4.275070 6.160538 4.859177 7.899847 0.000000 2.699948 7.511332 8.572512 2.489240 6.501532 7.251211 4.563596 5.159217 6.886327 5.564342 8.739703 1.414843 0.000000 5.802308 4.992281 5.614946 1.293882 3.743879 4.244889 1.482250 2.518534 3.794911 2.475247 6.011897 2.384891 3.195281 0.000000 1.728748 8.837211 9.951929 3.736198 7.858064 8.625474 5.910488 6.500338 8.232897 6.882946 10.097141 2.403925 1.404210 4.494846 0.000000 4.500019 7.340399 8.541005 2.420115 6.413350 7.255428 4.639464 5.074923 6.999527 5.729895 8.612521 1.409201 2.453602 3.367074 2.771398 0.000000 2.981474 7.316200 8.230511 2.992876 6.304793 6.952833 4.472010 5.081119 6.568611 5.333487 8.452596 2.555253 1.489508 3.340288 2.503338 3.839375 0.000000 2.685643 9.383266 10.577864 4.234587 8.441150 9.254738 6.526727 7.067627 8.888797 7.533670 10.678108 2.809711 2.460309 5.098691 1.394136 2.422279 3.807073 0.000000 3.984420 8.697246 9.925974 3.707785 7.789840 8.631019 5.975048 6.440579 8.328703 7.019814 9.989994 2.430803 2.832636 4.627836 2.402372 1.394207 4.321244 1.398501 0.000000 7.388460 2.824449 4.473650 2.558278 2.169241 3.458205 2.195105 1.091828 3.983260 3.450869 4.194161 3.886685 4.797017 2.755050 6.069427 4.606875 4.851862 6.571461 5.930231 0.000000 10.100509 4.467755 2.815967 5.811378 3.449506 2.162030 3.447739 3.977700 1.086222 2.187154 4.189179 7.045887 7.715936 4.662203 9.036737 7.875269 7.345717 9.706486 9.172445 5.069468 0.000000 7.829392 5.218802 4.612400 3.960578 3.846972 3.352546 2.162689 3.445731 2.150381 1.090789 5.615814 4.943161 5.529053 2.673564 6.763311 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0.51116 0.94755 0.89649 0.79521 0.16631 -0.00377 0.22006 1.17438 0.81414 0.75556 0.50894 0.92371 0.93010 0.76942 -0.02814 0.11578 0.23953 0.50492 0.19321 0.51339 0.22762 0.51708 0.24548 0.51630 0.24043 0.51629 0.24039 0.51515 0.24544 0.51536 0.23112 0.50846 0.24719 0.51277 0.24463 0.50710 0.24348 0.51484 0.23182 0.51805 0.24749 3.2410 0.5454 -1.1432 3.4797 -108.6077 -113.9937 -114.2119 -6.5041 3.8205 0.9690 3.6634 -1.7226 -1.9408 -6.5041 3.8205 0.9690 239.5753 45.4431 -22.9790 31.6025 50.8252 56.6150 61.4436 9.0040 11.3000 -7.1464 -9658.4230 -850.8850 -655.0364 -459.3208 291.0373 -247.7893 -55.6656 -51.2695 -71.7956 -1791.2173 -1778.7868 -269.0029 -5.6283 1.0681 -64.1600 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 0 261.61899999999986 AuxInfo=1/0/N:17,19,18,16,10,9,8,14,11,13,7,15,12,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:31ClOON2C3C3C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s7s9;s2s3;s4;s12;s4s7;s1s13;s12;s13;s15;s16s18;s8;s9;s10;s11;s11;s14;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.403197 0.000000 11.233785 2.402588 0.000000 5.327570 5.327190 6.434393 0.000000 9.304030 1.417219 2.325381 4.278431 0.000000 9.863127 2.323856 1.410214 5.102938 1.417338 0.000000 7.169666 3.765390 4.189354 2.435038 2.403776 2.793319 0.000000 7.997367 2.517632 3.643165 2.895099 1.388575 2.457194 1.432753 0.000000 9.257475 3.650614 2.516918 4.912754 2.461418 1.397456 2.482054 2.898186 0.000000 7.889720 4.184828 3.748528 3.701963 2.783252 2.395706 1.422259 2.479545 1.418589 0.000000 11.566183 1.484686 1.492135 6.570661 2.316261 2.313719 4.663270 3.677708 3.684332 4.653096 0.000000 4.128415 6.719677 7.841383 1.419999 5.697673 6.493664 3.758857 4.313145 6.193160 4.888772 7.986119 0.000000 2.810948 7.678696 8.614591 2.516857 6.587073 7.243418 4.499604 5.244694 6.779027 5.422646 8.876003 1.439190 0.000000 5.786153 5.028545 5.659459 1.309749 3.761090 4.263271 1.470465 2.518803 3.810918 2.493592 6.066653 2.395922 3.096164 0.000000 1.838516 9.005134 10.007689 3.757130 7.949636 8.633571 5.868544 6.587254 8.151304 6.774167 10.240592 2.421519 1.416530 4.432154 0.000000 4.619294 7.346335 8.667336 2.412414 6.462810 7.370098 4.746721 5.097448 7.179925 5.929695 8.680266 1.422821 2.484172 3.499792 2.781500 0.000000 3.106112 7.543155 8.213895 3.043664 6.393849 6.869914 4.320907 5.185907 6.300538 5.005330 8.603614 2.596635 1.518004 3.142993 2.556519 3.891735 0.000000 2.772096 9.508179 10.681766 4.261616 8.536031 9.324255 6.559611 7.148890 8.930155 7.564847 10.812406 2.844950 2.497445 5.128221 1.406645 2.442659 3.876370 0.000000 4.093460 8.740946 10.056650 3.719039 7.859630 8.743591 6.067723 6.487516 8.483855 7.183305 10.082644 2.461008 2.875335 4.733958 2.419529 1.406089 4.391498 1.413854 0.000000 7.729238 2.862539 4.513945 2.582249 2.188927 3.463658 2.190694 1.092358 3.990318 3.464306 4.247579 3.913857 4.966024 2.736673 6.225019 4.527411 5.117237 6.659375 5.908566 0.000000 9.923426 4.499552 2.829362 5.874355 3.455366 2.176566 3.479062 3.990500 1.092386 2.201905 4.225156 7.090254 7.577037 4.694541 8.925766 8.103300 7.001540 9.751139 9.367567 5.082683 0.000000 7.524509 5.280201 4.670093 3.997745 3.879202 3.393249 2.177417 3.465021 2.174066 1.096112 5.691457 4.956065 5.284006 2.690201 6.560446 6.045643 4.784019 7.415588 7.178306 4.358283 2.530942 0.000000 11.993071 2.121411 2.122004 7.185499 3.040128 3.035022 5.338317 4.337867 4.340563 5.326734 1.103367 8.582268 9.379778 6.715875 10.754060 9.343303 8.991543 11.393833 10.730434 4.834738 4.805463 6.344395 0.000000 12.339175 2.121226 2.121999 7.194500 3.050032 3.044937 5.353233 4.350357 4.353000 5.341610 1.103091 8.600876 9.594844 6.732259 10.928156 9.163884 9.441728 11.398518 10.567368 4.845983 4.816307 6.359710 1.840831 0.000000 5.390378 5.941885 6.239669 2.118793 4.596989 4.830700 2.193615 3.487663 4.072778 2.655111 6.845067 2.678153 2.988096 1.109748 4.231843 3.825681 2.883639 5.040023 4.859727 3.831016 4.765971 2.376878 7.498580 7.515284 0.000000 5.712842 6.862879 8.309554 2.578316 6.099488 7.086109 4.673379 4.803420 7.042459 5.909110 8.214170 2.162804 3.459435 3.661952 3.874973 1.093970 4.754529 3.442256 2.183430 4.155449 8.002736 6.165872 8.933077 8.590059 4.178478 0.000000 3.291556 7.959178 8.328759 3.600472 6.703735 6.969787 4.481529 5.572679 6.194539 4.877529 8.897864 3.224754 2.185176 3.347352 3.032313 4.490323 1.106532 4.350814 4.938466 5.690827 6.756149 4.421732 9.324943 9.729425 2.725127 5.345858 0.000000 4.165842 6.559340 7.240400 2.647540 5.440071 5.933339 3.535380 4.297981 5.464427 4.261244 7.595464 2.730447 2.177824 2.607680 3.446594 4.127819 1.101727 4.648776 4.908579 4.284184 6.214500 4.213645 7.935543 8.471192 2.615201 4.803546 1.786676 0.000000 2.725090 8.285310 9.015434 3.969935 7.211828 7.716666 5.284315 6.039046 7.194697 5.961531 9.352311 3.406723 2.164317 4.185104 2.738633 4.566992 1.103056 4.105962 4.850609 5.899510 7.876555 5.752974 9.644852 10.236702 3.975913 5.491699 1.771513 1.788982 0.000000 2.873504 10.590407 11.773182 5.354775 9.628599 10.412779 7.642494 8.241186 9.994337 8.617708 11.902429 3.937912 3.475557 6.202273 2.175176 3.441776 4.731301 1.093170 2.192045 7.736604 10.793780 8.419032 12.478950 12.482547 6.053040 4.360659 5.133220 5.588834 4.798514 0.000000 4.947023 9.347842 10.758496 4.586225 8.551074 9.483735 6.890931 7.210136 9.287304 8.026255 10.710411 3.452739 3.970151 5.625961 3.415422 2.174205 5.486029 2.175169 1.094828 6.568952 10.182496 8.055790 11.393763 11.112241 5.794599 2.524458 6.017784 5.983648 5.919504 2.526052 0.000000 1.0120827 0.1176530 0.1105302 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 51794 LenC2= 8456 LenP2D= 27274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.18D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1242.61962320946 -1242.67783400283 -0.058210793363 -1242.84606735559 -0.168233352768 -1242.83675512228 0.009312233315 -1242.89149529476 -0.054740172478 -1242.90400267437 -0.012507379610 -1242.90462028138 -0.000617607018 -1242.90473149695 -0.000111215562 -1242.90474718710 -0.000015690151 -1242.90475643090 -0.000009243804 -1242.90475609171 0.000000339194 -1242.90475670802 -0.000000616315 -1242.90475682214 -0.000000114113 -1242.90475684562 -0.000000023482 -1242.90475684747 -0.000000001853 -1242.90475684758 -0.000000000108 -1242.90475684759 -0.000000000009 -1242.90475684761 -0.000000000021 -1242.90475685 18 1.238674129425e+03 -5.665827452995e+03 1.810128015570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27511082e+00 2.14592194e-01 -4.49763428e-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 17 8 8 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 -0.029603144 -0.035497191 -0.007259089 -0.001284569 0.000318060 0.014758896 0.013306335 -0.001083934 -0.008517580 -0.015322139 0.001495272 0.004738029 0.001999933 -0.000294816 -0.014631324 -0.009900488 0.000930149 0.011906468 -0.018722415 0.000675154 0.000158097 -0.004469833 0.000727536 0.006246238 -0.001656755 0.000092411 -0.008957774 0.003808245 -0.001084800 -0.011716607 0.006262439 -0.000348411 0.004932002 0.012561749 0.002455649 0.003679162 0.002811856 0.001405504 -0.001375595 0.021443419 -0.002141915 -0.002029396 0.016148928 0.024288631 0.004775397 0.004685629 0.006400705 0.002227859 0.008222230 -0.014105185 0.000624467 -0.009460843 0.003427793 0.001034479 -0.003278929 0.009040570 0.000847335 -0.001679050 0.000090551 -0.001091545 0.002894353 -0.000223964 -0.002983142 -0.003440140 0.000092007 -0.002372987 0.006508767 0.000687494 0.003931459 0.006356130 -0.001342169 0.003956608 -0.005400449 0.001022527 -0.001244496 0.002707979 0.000872688 0.000743866 -0.001121148 -0.002079149 -0.002876236 0.002637322 0.003003953 -0.000281622 -0.002171395 -0.001538736 0.000112245 -0.003238442 -0.000481537 0.000191383 -0.001605576 0.003195151 0.000473403 0.035497191 0.008299227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1242.91568847464 -1242.91577231979 -0.000083845152 -1242.91576720450 0.000005115295 -1242.91577350206 -0.000006297566 -1242.91573998603 0.000033516028 -1242.91574005435 -0.000000068320 -1242.91574015259 -0.000000098235 -1242.91574034718 -0.000000194587 -1242.91574040804 -0.000000060866 -1242.91574040826 -0.000000000216 -1242.91574040839 -0.000000000129 -1242.91574040840 -0.000000000013 -1242.91574041 12 1.237838445523e+03 -5.634682189296e+03 1.795044990595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22403 0.97461 1.01024 1.08657 0.92977 1.79501 1.79215 1.80042 0.22795 0.22826 0.22802 0.82436 0.78668 0.88784 0.81629 0.77345 0.94612 1.13241 0.85925 0.95441 0.90882 0.94925 1.32000 1.13699 0.16433 0.46479 0.37213 1.13242 0.85925 0.95510 0.90841 1.05988 1.30853 1.03632 0.29243 0.45876 0.24419 1.15965 0.83041 0.87154 0.77243 0.96483 0.88432 1.09524 0.01087 0.26488 0.22759 1.17439 0.81391 0.77242 0.31459 0.92235 0.84926 0.79154 -0.07920 0.20119 0.02134 1.17441 0.81394 0.77604 0.31815 0.74766 0.84526 0.96263 0.00134 0.19264 -0.00648 1.17435 0.81398 0.75447 0.42787 0.90389 0.80055 0.90367 -0.14271 0.18948 -0.32840 1.17430 0.81402 0.74562 0.58506 0.90380 0.79106 0.94137 0.11906 0.21843 0.20238 1.17431 0.81415 0.74626 0.54195 0.91859 0.80530 0.91367 0.05807 0.24031 0.12195 1.17439 0.81407 0.75106 0.56235 0.91311 0.77121 0.92289 0.09977 0.24416 0.12816 1.17463 0.81398 0.77823 0.62169 0.78570 1.00567 0.69990 0.05702 0.20411 0.06200 1.17440 0.81394 0.76425 0.39730 0.83792 0.91379 0.82115 -0.00337 -0.00356 0.16509 1.17438 0.81394 0.75263 0.37787 0.88927 0.89285 0.79959 -0.22415 -0.04167 0.20108 1.17446 0.81398 0.77055 0.55544 0.92051 0.73666 0.91035 0.04090 0.20829 0.26500 1.17452 0.81382 0.74573 0.70621 0.87197 0.81998 0.83316 -0.01277 0.06073 0.22336 1.17438 0.81406 0.75303 0.54102 0.92552 0.89905 0.79176 0.07087 0.17587 0.22754 1.17417 0.81431 0.72091 0.72777 0.93741 0.87640 0.92299 0.23704 0.16710 0.21887 1.17437 0.81410 0.75215 0.52672 0.94739 0.87686 0.79659 0.16376 0.01649 0.19757 1.17441 0.81417 0.75532 0.52290 0.91735 0.90764 0.78347 -0.02014 0.12698 0.22684 0.50464 0.19519 0.51043 0.23384 0.51419 0.24952 0.51397 0.24407 0.51397 0.24369 0.51408 0.25373 0.51279 0.23261 0.50724 0.25340 0.51020 0.24623 0.50668 0.24280 0.51172 0.23168 0.51499 0.25048 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 Cl O O 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 -0.075625 -0.262384 -0.255287 -0.081756 0.218213 0.174423 0.502837 -0.495094 -0.334549 -0.381180 -0.202927 0.119105 0.364221 -0.396134 -0.236709 -0.373095 -0.796963 -0.266002 -0.208918 0.300163 0.255725 0.236282 0.241964 0.242332 0.232186 0.254602 0.239358 0.243577 0.250515 0.256599 0.234523 0.00000 1.32646080e+00 2.20080315e-01 -3.31153414e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3715 0.5594 -0.8417 3.5197 -109.3551 -114.9427 -114.6939 -7.2903 2.0301 2.9433 3.6421 -1.9455 -1.6966 -7.2903 2.0301 2.9433 265.0653 41.4772 -9.8628 32.8811 66.8969 71.8383 61.0646 3.9767 15.3979 -7.4458 -9826.2392 -831.0765 -703.6977 -415.5992 168.1728 -213.6840 -165.2260 -131.7591 -174.0930 -1836.8387 -1837.5101 -261.9321 -31.0932 -46.6759 -90.4478 0 -1242.9157404 7.358E-9 5.162E-5 2.7078328,-1.4464153,-1.2614175,-5.4201309,1.5093347,2.1882901 C01 [X(C15H12Cl1N1O2)] 1.3264608 0.2200803 -0.3311534 @ -0.000104252 -0.000095098 -0.000043369 -0.000002519 0.000015645 -0.000098012 -0.000095532 0.000040898 -0.000000402 0.000076012 0.000003268 -0.000011846 -0.000009082 0.000010815 0.000128408 0.000130089 -0.000043133 -0.000063988 0.000096866 0.000007604 -0.000006903 -0.000035785 -0.000006244 -0.000030318 0.000010377 0.000001246 0.000013463 -0.000050852 0.000015609 0.000023756 0.000015278 0.000002400 0.000044605 -0.000076633 0.000075494 0.000049927 0.000017469 -0.000139833 -0.000040064 -0.000099527 -0.000048282 0.000008120 0.000164225 0.000167122 0.000064965 0.000048267 -0.000054327 -0.000036223 -0.000028859 0.000114270 0.000053136 -0.000065836 -0.000029345 -0.000011532 -0.000027902 0.000013910 0.000004124 0.000018545 0.000000423 0.000009318 0.000002718 -0.000003118 0.000003855 0.000005737 -0.000002519 -0.000000045 -0.000017864 -0.000015781 -0.000008851 -0.000017288 -0.000013052 -0.000006441 0.000029054 0.000025452 -0.000008612 -0.000016616 0.000010809 -0.000003170 0.000008601 -0.000017343 -0.000013454 -0.000002541 -0.000026096 -0.000012608 0.000002499 -0.000013658 -0.000005351 0.000011577 -0.000000504 -0.000003618 0.000013772 0.000003369 0.000001131 261.61899999999986 AuxInfo=1/0/N:17,19,18,16,10,9,8,14,11,13,7,15,12,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:31ClOON2C3C3C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s7s9;s2s3;s4;s12;s4s7;s1s13;s12;s13;s15;s16s18;s8;s9;s10;s11;s11;s14;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000289446 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.61899999999986 0 1 AuxInfo=1/0/N:17,19,18,16,10,9,8,14,11,13,7,15,12,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:31ClOON2C3C3C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s7s9;s2s3;s4;s12;s4s7;s1s13;s12;s13;s15;s16s18;s8;s9;s10;s11;s11;s14;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8756.inp" -scrdir="/scratch/" chk=000289446-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 000289446 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 0 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 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| 0.000154 0.000056 0.124365 0.030161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.406347e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1358.8830415776 222 516 222 71 71 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 31 31 31 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 0 261.61899999999986 AuxInfo=1/0/N:17,19,18,16,10,9,8,14,11,13,7,15,12,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:31ClOON2C3C3C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s7s9;s2s3;s4;s12;s4s7;s1s13;s12;s13;s15;s16s18;s8;s9;s10;s11;s11;s14;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.403196 0.000000 11.233785 2.402588 0.000000 5.327569 5.327190 6.434393 0.000000 9.304030 1.417219 2.325381 4.278431 0.000000 9.863126 2.323855 1.410214 5.102938 1.417338 0.000000 7.169666 3.765391 4.189353 2.435038 2.403776 2.793319 0.000000 7.997367 2.517631 3.643165 2.895099 1.388575 2.457193 1.432753 0.000000 9.257475 3.650614 2.516918 4.912754 2.461419 1.397456 2.482054 2.898186 0.000000 7.889720 4.184828 3.748527 3.701963 2.783252 2.395705 1.422258 2.479545 1.418588 0.000000 11.566183 1.484687 1.492135 6.570661 2.316261 2.313719 4.663270 3.677708 3.684332 4.653096 0.000000 4.128414 6.719677 7.841383 1.419999 5.697674 6.493664 3.758858 4.313145 6.193160 4.888772 7.986119 0.000000 2.810947 7.678696 8.614591 2.516858 6.587074 7.243418 4.499605 5.244694 6.779028 5.422646 8.876004 1.439190 0.000000 5.786152 5.028545 5.659459 1.309749 3.761090 4.263272 1.470466 2.518803 3.810918 2.493593 6.066654 2.395922 3.096165 0.000000 1.838516 9.005134 10.007689 3.757130 7.949636 8.633571 5.868544 6.587254 8.151304 6.774167 10.240592 2.421518 1.416530 4.432153 0.000000 4.619293 7.346336 8.667336 2.412415 6.462811 7.370099 4.746721 5.097449 7.179925 5.929696 8.680267 1.422822 2.484172 3.499792 2.781500 0.000000 3.106111 7.543155 8.213895 3.043664 6.393850 6.869914 4.320907 5.185907 6.300537 5.005331 8.603614 2.596635 1.518004 3.142992 2.556519 3.891735 0.000000 2.772096 9.508178 10.681766 4.261616 8.536031 9.324255 6.559611 7.148890 8.930155 7.564847 10.812407 2.844950 2.497444 5.128221 1.406645 2.442659 3.876370 0.000000 4.093459 8.740946 10.056650 3.719039 7.859630 8.743591 6.067723 6.487516 8.483855 7.183305 10.082644 2.461008 2.875334 4.733957 2.419529 1.406089 4.391498 1.413853 0.000000 7.729238 2.862538 4.513945 2.582249 2.188927 3.463658 2.190694 1.092358 3.990318 3.464306 4.247579 3.913858 4.966025 2.736673 6.225020 4.527412 5.117237 6.659375 5.908567 0.000000 9.923425 4.499552 2.829362 5.874355 3.455366 2.176566 3.479061 3.990500 1.092386 2.201904 4.225156 7.090254 7.577037 4.694541 8.925765 8.103299 7.001539 9.751138 9.367566 5.082682 0.000000 7.524509 5.280201 4.670093 3.997745 3.879202 3.393249 2.177417 3.465021 2.174066 1.096112 5.691457 4.956065 5.284007 2.690201 6.560446 6.045643 4.784019 7.415588 7.178306 4.358283 2.530942 0.000000 11.993070 2.121411 2.122003 7.185498 3.040127 3.035021 5.338317 4.337867 4.340563 5.326733 1.103366 8.582268 9.379779 6.715875 10.754060 9.343303 8.991543 11.393832 10.730434 4.834737 4.805463 6.344394 0.000000 12.339175 2.121227 2.121999 7.194500 3.050032 3.044937 5.353234 4.350357 4.353000 5.341610 1.103092 8.600876 9.594844 6.732259 10.928156 9.163885 9.441728 11.398518 10.567368 4.845982 4.816307 6.359710 1.840831 0.000000 5.390378 5.941884 6.239668 2.118793 4.596989 4.830700 2.193615 3.487663 4.072778 2.655111 6.845067 2.678153 2.988097 1.109747 4.231843 3.825681 2.883638 5.040023 4.859726 3.831016 4.765971 2.376878 7.498579 7.515283 0.000000 5.712842 6.862879 8.309554 2.578316 6.099488 7.086109 4.673379 4.803420 7.042460 5.909110 8.214171 2.162805 3.459436 3.661952 3.874974 1.093970 4.754529 3.442257 2.183430 4.155449 8.002735 6.165872 8.933077 8.590059 4.178478 0.000000 3.291555 7.959179 8.328759 3.600472 6.703736 6.969788 4.481530 5.572680 6.194539 4.877530 8.897865 3.224754 2.185176 3.347352 3.032312 4.490323 1.106532 4.350814 4.938466 5.690828 6.756149 4.421733 9.324943 9.729426 2.725128 5.345859 0.000000 4.165842 6.559340 7.240399 2.647540 5.440071 5.933339 3.535381 4.297981 5.464427 4.261244 7.595464 2.730447 2.177825 2.607680 3.446593 4.127819 1.101727 4.648776 4.908579 4.284185 6.214499 4.213645 7.935542 8.471192 2.615201 4.803546 1.786676 0.000000 2.725089 8.285310 9.015433 3.969935 7.211829 7.716666 5.284315 6.039046 7.194697 5.961531 9.352311 3.406722 2.164317 4.185104 2.738632 4.566992 1.103056 4.105961 4.850608 5.899510 7.876555 5.752975 9.644852 10.236702 3.975913 5.491699 1.771513 1.788982 0.000000 2.873503 10.590406 11.773182 5.354775 9.628599 10.412778 7.642494 8.241186 9.994336 8.617708 11.902429 3.937912 3.475557 6.202273 2.175176 3.441775 4.731301 1.093170 2.192045 7.736604 10.793779 8.419032 12.478949 12.482547 6.053039 4.360659 5.133219 5.588833 4.798513 0.000000 4.947023 9.347842 10.758496 4.586226 8.551074 9.483735 6.890931 7.210137 9.287304 8.026256 10.710412 3.452739 3.970151 5.625961 3.415422 2.174205 5.486029 2.175169 1.094828 6.568953 10.182496 8.055791 11.393763 11.112242 5.794600 2.524459 6.017784 5.983648 5.919503 2.526051 0.000000 C15H12ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:17,19,18,16,10,9,8,14,11,13,7,15,12,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:31ClOON2C3C3C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2;s3s5;;s5s7;s6;s7s9;s2s3;s4;s12;s4s7;s1s13;s12;s13;s15;s16s18;s8;s9;s10;s11;s11;s14;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0120828 0.1176530 0.1105302 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= 51794 LenC2= 8456 LenP2D= 27274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.18D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1242.65780292845 -1242.70123439100 -0.043431462551 -1242.85239850800 -0.151164117007 -1242.83595872269 0.016439785313 -1242.90165862303 -0.065699900342 -1242.91506622968 -0.013407606650 -1242.91555208067 -0.000485850986 -1242.91571129557 -0.000159214905 -1242.91572785861 -0.000016563034 -1242.91573947587 -0.000011617257 -1242.91573877821 0.000000697660 -1242.91573977658 -0.000000998378 -1242.91573983891 -0.000000062331 -1242.91573986744 -0.000000028529 -1242.91573986937 -0.000000001925 -1242.91573986952 -0.000000000148 -1242.91573986956 -0.000000000047 -1242.91573986951 0.000000000059 -1242.91573987 18 1.237838464397e+03 -5.634682152337e+03 1.795044906492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921957. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 1.08D+03 2.34D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 2.42D+02 2.85D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 1.31D+00 1.12D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 1.51D-03 3.71D-03. 81 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 3.31D-07 5.86D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 2.84D-11 4.49D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 3.21D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 471 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.506 13.680 172.930 5.561 -5.462 104.596 654.313 46.087 365.992 3.454 -31.356 186.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1929.200S 2018-04-13T13:15:26.000+02:00 -100.69751 -18.82755 -18.82261 -14.00756 -10.03004 -9.98798 -9.98417 -9.96267 -9.95718 -9.94800 -9.93175 -9.93076 -9.93023 -9.92784 -9.92343 -9.91369 -9.91324 -9.90697 -9.89571 -9.17657 -7.00210 -6.98881 -6.98834 -1.04328 -0.96021 -0.86568 -0.80635 -0.79929 -0.75299 -0.72049 -0.70535 -0.70070 -0.67102 -0.64157 -0.62605 -0.59588 -0.57973 -0.55981 -0.53421 -0.52009 -0.48670 -0.47923 -0.47397 -0.46479 -0.45157 -0.43686 -0.42909 -0.41109 -0.39969 -0.38873 -0.38323 -0.37693 -0.37487 -0.37312 -0.35796 -0.35166 -0.34104 -0.33092 -0.33007 -0.32871 -0.32406 -0.32038 -0.31278 -0.29254 -0.27228 -0.26374 -0.24837 -0.22997 -0.21695 -0.20124 -0.19079 -0.09531 -0.04932 -0.04099 -0.03325 -0.01377 0.00120 0.01348 0.03933 0.06179 0.08815 0.09054 0.09313 0.09711 0.11054 0.11830 0.13001 0.13263 0.13446 0.14071 0.15134 0.15641 0.16022 0.16784 0.18302 0.18686 0.19432 0.19664 0.21167 0.21669 0.22142 0.22413 0.23194 0.23551 0.25255 0.25701 0.26255 0.26958 0.27260 0.28224 0.29150 0.29615 0.30332 0.31686 0.32147 0.33047 0.34275 0.34494 0.34831 0.35346 0.35993 0.36229 0.36816 0.36970 0.37135 0.37964 0.38922 0.39294 0.39674 0.40332 0.40708 0.41254 0.41576 0.42681 0.42945 0.42969 0.44940 0.45655 0.48516 0.48773 0.49912 0.50111 0.52484 0.52788 0.54751 0.55963 0.56667 0.59331 0.60201 0.61258 0.61731 0.63491 0.64102 0.65703 0.66440 0.69258 0.69786 0.71126 0.72515 0.74027 0.75535 0.75835 0.78394 0.80239 0.80588 0.81785 0.82290 0.86706 0.90690 0.90922 0.92006 0.93013 0.93233 0.94413 0.95544 0.98020 0.98838 1.01866 1.03476 1.05146 1.06484 1.07543 1.08675 1.11316 1.14441 1.15535 1.16374 1.17179 1.18280 1.19637 1.22419 1.27498 1.32400 1.35098 1.41861 1.42946 1.51951 1.72753 1.74127 5.88592 5.91884 5.93649 8.83352 22.25131 22.32091 22.44164 22.49512 22.54443 22.54766 22.57212 22.57489 22.62394 22.64623 22.65411 22.68623 22.69585 22.75931 22.77957 31.55791 41.51411 41.52871 217.73745 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 Cl O O 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 -0.075633 -0.262335 -0.255258 -0.081767 0.218158 0.174478 0.502828 -0.495214 -0.334548 -0.381121 -0.202974 0.119067 0.364201 -0.396092 -0.236550 -0.373112 -0.796991 -0.266068 -0.208924 0.300173 0.255714 0.236258 0.241987 0.242322 0.232182 0.254584 0.239388 0.243583 0.250531 0.256615 0.234519 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 Cl O O N C C C C C C C C C C C C C C C -0.075633 -0.262335 -0.255258 -0.081767 0.218158 0.174478 0.502828 -0.195042 -0.078834 -0.144863 0.281334 0.119067 0.364201 -0.163910 -0.236550 -0.118528 -0.063489 -0.009453 0.025595 0.00000 -1.32538970e+00 -1.18507897e-01 3.83154529e-01 3.68506243e+02 1.36796829e+01 1.72930174e+02 5.56144273e+00 -5.46156074e+00 1.04595932e+02 -29.1372 -2.3951 -0.0002 0.0009 0.0015 2.3287 4.9317 24.2182 40.2174 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.0517 24.1426 40.2099 41.6704 97.9404 106.5909 145.3032 153.7527 204.8410 210.1705 223.6960 254.5627 271.0123 312.6738 346.9859 366.7119 385.7236 420.3164 435.4138 478.5393 501.3253 517.2066 559.8795 567.1521 605.4681 614.5085 649.9515 680.6310 707.7203 725.8868 762.7821 777.2139 781.9274 793.2444 813.8888 839.9152 851.8610 891.5735 910.5471 932.9797 933.8172 966.7795 978.2854 987.2684 1004.6925 1038.2211 1059.2074 1064.1377 1067.5432 1120.3379 1120.8216 1136.4659 1170.2379 1187.3839 1209.8877 1219.4027 1257.0792 1264.4211 1347.2496 1355.4263 1367.6969 1403.4355 1404.8095 1427.6371 1442.7167 1458.4821 1471.7676 1474.9691 1479.1854 1485.5836 1552.2670 1588.2536 1602.0991 1621.6701 1624.2534 2965.1872 2987.2216 3018.2457 3067.9093 3098.0110 3105.4281 3138.1344 3143.6587 3165.9520 3179.3157 3184.6680 3187.0495 2.2744 6.6284 6.1429 6.0708 5.2879 7.0132 1.4855 2.7272 4.0812 5.1555 4.8148 5.3676 4.4975 4.9920 4.3080 6.1989 5.1142 4.6339 3.1190 5.8284 3.6571 4.6372 5.6903 5.8902 6.0077 4.5168 7.6800 9.5275 2.5580 4.2839 5.0677 5.0681 1.8528 3.8118 1.3718 10.8519 5.1641 1.4107 1.3730 3.5660 1.3675 1.3246 4.5375 1.5669 1.6799 1.4712 3.6287 1.4589 2.0990 1.0807 2.0465 1.5358 1.6058 1.6825 2.3155 2.0691 1.3300 3.4749 5.6425 1.9951 1.3764 1.2931 2.5239 2.4271 2.8870 3.9179 1.1209 1.2092 2.3621 1.2724 5.6160 7.8729 7.8975 7.1125 8.3155 1.0864 1.0406 1.0534 1.0940 1.1191 1.0991 1.0901 1.0868 1.0930 1.0989 1.0946 1.0944 0.0011 0.0023 0.0059 0.0062 0.0299 0.0469 0.0185 0.0380 0.1009 0.1342 0.1420 0.2049 0.1946 0.2875 0.3056 0.4911 0.4483 0.4823 0.3484 0.7864 0.5415 0.7309 1.0509 1.1163 1.2976 1.0049 1.9115 2.6005 0.7549 1.3299 1.7372 1.8038 0.6674 1.4132 0.5354 4.5105 2.2079 0.6607 0.6707 1.8288 0.7026 0.7295 2.5586 0.8998 0.9991 0.9343 2.3987 0.9733 1.4094 0.7992 1.5147 1.1687 1.2957 1.3976 1.9971 1.8127 1.2383 3.2733 6.0341 2.1596 1.5170 1.5006 2.9347 2.9146 3.5404 4.9103 1.4306 1.5500 3.0451 1.6546 7.9728 11.7010 11.9431 11.0204 12.9254 5.6281 5.4713 5.6541 6.0665 6.3281 6.2451 6.3250 6.3282 6.4549 6.5446 6.5407 6.5494 15.2124 0.6442 0.0203 0.1255 0.7426 2.6769 1.7230 1.8709 9.8904 1.7893 1.8891 3.1623 2.0697 3.4661 8.7999 3.2294 0.8765 5.0971 8.9846 16.0715 0.1988 8.2133 13.7019 0.7054 12.1961 8.8715 5.0138 0.5487 16.3708 5.1823 4.3058 26.6614 42.8638 19.7133 45.1945 22.4511 69.0891 1.4868 15.9335 27.0467 4.8129 1.5582 158.8647 51.7296 57.9600 2.1880 35.7928 4.4753 3.7147 0.2328 3.9480 20.8391 12.4299 15.6236 1.4149 92.0891 10.1711 307.0611 12.2827 35.1447 18.3497 12.4753 21.8217 63.3683 67.9569 153.7558 17.5825 2.3867 72.3980 31.3206 68.9857 262.1888 0.7641 105.8275 2.7969 36.6617 17.9365 139.3111 13.8404 28.7335 9.7008 7.1277 9.0690 5.5041 10.6917 1.7090 8.3217 17 8 8 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 0.00 0.00 -0.01 -0.02 0.08 0.12 -0.01 0.06 0.08 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.15 -0.21 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.04 0.05 0.00 0.00 0.00 0.01 -0.02 -0.03 0.42 -0.43 -0.29 -0.29 -0.19 -0.57 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.06 0.00 0.18 -0.05 0.16 0.22 -0.02 0.04 0.05 -0.01 -0.05 -0.09 -0.03 0.05 0.07 -0.01 -0.02 -0.03 0.00 -0.06 -0.11 -0.02 0.03 0.03 0.01 -0.11 -0.16 0.01 -0.13 -0.20 -0.04 0.10 0.14 -0.01 -0.02 -0.09 0.03 -0.03 0.01 0.00 -0.08 -0.13 0.02 0.01 0.03 -0.05 0.02 -0.17 0.08 -0.08 0.07 -0.02 0.06 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