Gaussian 09 GINC-KIMIK2030 CBGUSER 000243227 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.1595999999998 0 1 AuxInfo=1/0/N:21,22,16,20,15,17,14,18,12,19,13,10,9,11,8,7,5,6,3,4,2,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:34OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s1;s2s9;;s7s10;s11s12;s9;s12s15;s10;s13;s8s18;s17s19;s12;s2;s14;s15;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21726.inp" -scrdir="/scratch/" chk=000243227.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 6 7 8 9 9 10 10 11 12 12 12 13 14 15 15 16 17 17 18 18 19 20 21 21 21 22 22 22 9 10 11 22 7 7 8 8 13 19 11 15 13 17 14 14 16 21 18 23 16 24 25 20 26 19 27 20 28 29 30 31 32 33 34 1.4164 1.3565 1.3676 1.4522 1.2209 1.2151 1.2209 1.2188 1.4706 1.4701 1.4163 1.3941 1.4226 1.4163 1.3988 1.4057 1.4062 1.4918 1.4034 1.0862 1.3954 1.0918 1.0887 1.3793 1.0918 1.3965 1.1053 1.4187 1.0988 1.0996 1.099 1.1019 1.094 1.0932 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 11 3 3 4 5 5 6 1 1 11 1 1 13 2 2 9 14 14 16 7 7 10 11 11 12 9 9 16 12 12 15 10 10 20 13 13 19 8 8 18 17 17 19 12 12 12 29 29 30 2 2 2 32 32 33 1 2 7 7 7 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 22 4 13 13 6 19 19 11 15 15 13 17 17 9 14 14 16 21 21 10 18 18 12 23 23 16 24 24 15 25 25 20 26 26 19 27 27 18 20 20 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 118.1028 117.8321 125.3628 116.7372 117.899 125.0518 117.2899 117.6583 120.7289 117.3802 121.373 114.7069 124.9813 120.3082 114.3354 126.4619 119.1899 120.3486 119.3967 120.2528 121.5169 119.0952 119.3875 119.6186 120.754 119.6247 118.9798 119.675 121.3393 120.4893 120.0342 119.4742 119.7933 119.4762 120.7288 119.5725 119.7457 120.6818 119.8758 119.1216 121.0026 119.9302 121.2033 118.8665 112.1203 112.9329 110.8064 106.8582 106.983 106.7891 110.2834 110.3198 101.3004 112.3012 110.9 111.2162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 22 22 11 11 11 3 3 4 4 5 5 6 6 1 1 15 15 1 1 11 11 1 1 17 17 1 1 13 13 2 2 9 9 16 16 21 21 14 14 21 21 14 14 14 16 16 16 7 7 10 10 9 9 24 24 10 10 26 26 13 13 27 27 8 8 18 18 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 9 9 10 10 11 11 22 22 22 13 13 13 13 19 19 19 19 11 11 11 11 15 15 15 15 13 13 13 13 17 17 17 17 14 14 14 14 14 14 14 14 16 16 16 16 21 21 21 21 21 21 18 18 18 18 16 16 16 16 20 20 20 20 19 19 19 19 20 20 20 20 11 15 13 17 9 14 32 33 34 10 18 10 18 18 20 18 20 2 14 2 14 16 24 16 24 7 18 7 18 20 26 20 26 12 23 12 23 11 23 11 23 15 25 15 25 29 30 31 29 30 31 19 27 19 27 12 25 12 25 19 28 19 28 8 20 8 20 17 28 17 28 -79.7487 108.3951 177.4466 -3.24 -176.7903 4.5354 60.6264 -64.0031 178.1229 -173.9988 5.7776 6.3666 -173.857 -179.565 0.3842 0.4184 -179.6324 9.4812 -171.7401 -178.991 -0.2122 172.0315 -7.1003 0.231 -178.9008 0.0561 -179.7196 -179.2923 0.9319 -179.9313 0.535 -0.6537 179.8126 178.8158 -1.7774 0.1993 179.6061 -0.2128 -179.6264 179.2994 -0.1142 0.2343 179.6864 -179.2737 0.1783 45.5814 166.371 -73.8741 -134.9059 -14.1163 105.6386 179.5596 -0.4163 -0.6592 179.3649 -0.2402 -179.6953 178.8766 -0.5785 0.1052 -179.919 179.6329 -0.3912 -179.9335 0.1182 0.0421 -179.9061 -179.7835 0.2401 0.1651 -179.8113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64044 LenC2= 10408 LenP2D= 33321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.32D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00453 0.00764 0.00931 0.01007 0.01557 0.01586 0.01640 0.01841 0.01959 0.01968 0.01983 0.02026 0.02033 0.02049 0.02062 0.02081 0.02085 0.02113 0.02120 0.02128 0.02145 0.02159 0.02214 0.02913 0.07186 0.07273 0.09928 0.09977 0.10486 0.10623 0.15202 0.15899 0.15970 0.15989 0.16000 0.16000 0.16000 0.16003 0.16006 0.16029 0.16093 0.16384 0.18400 0.22295 0.22404 0.23492 0.24085 0.24377 0.24605 0.24790 0.24964 0.24992 0.25001 0.25012 0.25049 0.25452 0.26356 0.27359 0.29478 0.33014 0.33233 0.33462 0.33539 0.33753 0.33761 0.33811 0.33874 0.34392 0.34545 0.34608 0.34927 0.35033 0.35323 0.35833 0.37806 0.38831 0.40891 0.41616 0.41740 0.42196 0.43221 0.43480 0.44413 0.45051 0.45417 0.46337 0.47107 0.48847 0.51462 0.56269 0.58780 0.68639 0.95242 0.95609 0.97228 RFO step: Lambda=-5.39777847D-08. 1 2 0.00095410 0.00000075 0.00000022 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.70265 2.61303 2.63892 2.77432 2.44483 2.43048 2.44372 2.43994 2.80250 2.79147 2.69039 2.64827 2.69983 2.68478 2.67082 2.68395 2.67540 2.87017 2.65654 2.06932 2.67204 2.06737 2.06889 2.64475 2.06613 2.65592 2.06524 2.67415 2.06528 2.08836 2.08427 2.09174 2.09052 2.09135 2.07699 2.10225 2.05736 2.17286 2.03856 2.07135 2.16795 2.05416 2.06108 2.10468 2.06000 2.11078 2.06804 2.14620 2.06895 2.01953 2.19135 2.07231 2.07664 2.09489 2.11148 2.13353 2.03757 2.11206 2.11192 2.09306 2.07815 2.08944 2.07171 2.12197 2.10504 2.09123 2.08690 2.11024 2.07385 2.09909 2.07364 2.09987 2.10967 2.07875 2.08363 2.12080 2.08018 2.12128 2.08172 1.94810 1.94395 1.93835 1.88328 1.87047 1.87625 1.93583 1.94142 1.83129 1.91914 1.91809 1.91635 -1.17673 2.09689 2.92777 -0.21485 -3.06663 0.07677 1.02882 -1.11306 3.09906 -2.60853 0.52458 0.56271 -2.58737 -3.12115 0.01876 0.01976 -3.12352 0.11337 -3.02990 3.11906 -0.02421 3.03240 -0.09802 0.02331 -3.10710 0.01730 -3.11545 -3.12331 0.02712 3.14076 -0.00396 -0.00186 3.13661 -3.13050 0.00035 0.01295 -3.13938 -0.00107 -3.13202 3.12027 -0.01068 -0.00008 3.13463 -3.12122 0.01348 0.80882 2.91511 -1.27735 -2.35343 -0.24714 1.84358 3.11652 -0.02488 -0.03345 3.10834 -0.01098 3.13749 3.11911 -0.01561 -0.01613 3.12945 3.12863 -0.00897 -3.12839 0.01493 0.01300 -3.12686 -3.13016 0.00753 0.00969 -3.13579 0.00000 -0.00006 -0.00003 0.00000 0.00006 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00006 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 0.00001 -0.00002 0.00002 0.00001 0.00004 0.00004 -0.00014 -0.00021 0.00000 -0.00001 0.00008 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00006 -0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00014 0.00007 0.00006 -0.00007 0.00004 0.00003 -0.00006 0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00006 0.00003 -0.00009 -0.00003 0.00004 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00009 -0.00009 0.00000 0.00006 0.00003 -0.00009 0.00007 -0.00002 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00079 -0.00079 0.00093 0.00110 -0.00012 -0.00006 0.00005 0.00004 0.00004 -0.00076 -0.00073 -0.00084 -0.00081 -0.00006 -0.00006 0.00008 0.00008 0.00007 0.00002 0.00008 0.00002 0.00000 0.00000 0.00000 0.00001 0.00014 0.00011 -0.00002 -0.00005 -0.00015 -0.00015 0.00002 0.00002 -0.00008 -0.00005 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00021 0.00021 0.00021 0.00023 0.00022 0.00022 0.00002 0.00007 0.00005 0.00010 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00004 0.00001 0.00004 -0.00002 -0.00002 -0.00007 -0.00007 -0.00001 -0.00004 0.00000 -0.00004 -0.00002 -0.00009 -0.00006 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00006 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00005 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00004 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00012 -0.00011 0.00009 0.00002 -0.00011 0.00006 -0.00004 -0.00001 -0.00003 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00008 -0.00005 -0.00003 -0.00002 -0.00002 0.00004 -0.00006 0.00013 -0.00006 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00010 0.00005 0.00013 -0.00007 -0.00005 0.00003 0.00004 -0.00007 -0.00002 0.00005 -0.00002 0.00001 0.00000 0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00001 -0.00012 -0.00024 0.00023 0.00051 0.00012 0.00001 0.00009 0.00012 0.00011 0.00045 0.00058 0.00046 0.00059 0.00011 0.00005 0.00009 0.00002 -0.00012 -0.00002 0.00000 0.00010 0.00004 0.00007 -0.00007 -0.00004 0.00028 0.00015 0.00002 -0.00012 -0.00023 -0.00015 0.00005 0.00012 0.00006 0.00003 -0.00005 -0.00008 -0.00002 0.00001 0.00006 0.00009 0.00005 -0.00002 -0.00003 -0.00010 0.00072 0.00070 0.00072 0.00080 0.00078 0.00080 -0.00002 -0.00018 0.00011 -0.00005 -0.00001 0.00006 -0.00003 0.00003 0.00003 0.00000 -0.00005 -0.00008 -0.00010 -0.00003 0.00006 0.00013 0.00003 0.00006 -0.00004 -0.00001 0.00004 -0.00016 -0.00005 -0.00001 0.00006 0.00002 0.00004 0.00003 -0.00021 -0.00021 -0.00003 -0.00001 0.00010 0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00002 0.00007 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00013 -0.00010 -0.00005 0.00010 -0.00005 -0.00001 0.00000 0.00002 -0.00008 0.00004 0.00005 -0.00004 0.00003 0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00016 -0.00015 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00005 0.00001 0.00022 -0.00016 -0.00006 0.00009 0.00007 -0.00016 0.00004 0.00003 -0.00007 0.00002 0.00001 0.00004 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00092 -0.00103 0.00116 0.00161 0.00000 -0.00006 0.00014 0.00016 0.00014 -0.00032 -0.00016 -0.00038 -0.00022 0.00005 -0.00001 0.00017 0.00011 -0.00005 0.00000 0.00007 0.00012 0.00004 0.00007 -0.00007 -0.00003 0.00043 0.00026 0.00000 -0.00017 -0.00037 -0.00031 0.00007 0.00014 -0.00002 -0.00002 -0.00008 -0.00007 -0.00002 -0.00002 0.00007 0.00007 0.00007 0.00000 -0.00002 -0.00009 0.00093 0.00091 0.00093 0.00102 0.00100 0.00102 0.00000 -0.00011 0.00016 0.00005 -0.00003 0.00004 -0.00007 0.00001 0.00003 0.00003 -0.00004 -0.00004 -0.00011 -0.00005 -0.00001 0.00005 0.00002 0.00002 -0.00004 -0.00004 2.70269 2.61287 2.63888 2.77431 2.44489 2.43050 2.44376 2.43996 2.80229 2.79126 2.69037 2.64826 2.69992 2.68480 2.67082 2.68397 2.67541 2.87017 2.65655 2.06933 2.67208 2.06737 2.06890 2.64471 2.06612 2.65589 2.06526 2.67423 2.06529 2.08838 2.08427 2.09175 2.09053 2.09136 2.07700 2.10239 2.05727 2.17281 2.03866 2.07130 2.16794 2.05415 2.06110 2.10460 2.06004 2.11083 2.06800 2.14623 2.06895 2.01958 2.19131 2.07230 2.07664 2.09486 2.11150 2.13352 2.03772 2.11191 2.11191 2.09306 2.07816 2.08940 2.07175 2.12197 2.10504 2.09122 2.08690 2.11028 2.07380 2.09910 2.07386 2.09971 2.10961 2.07884 2.08370 2.12064 2.08023 2.12130 2.08165 1.94812 1.94396 1.93839 1.88325 1.87044 1.87624 1.93584 1.94140 1.83133 1.91914 1.91806 1.91635 -1.17764 2.09586 2.92894 -0.21324 -3.06663 0.07672 1.02895 -1.11291 3.09920 -2.60884 0.52442 0.56233 -2.58759 -3.12109 0.01875 0.01993 -3.12341 0.11332 -3.02990 3.11914 -0.02409 3.03244 -0.09794 0.02324 -3.10713 0.01772 -3.11519 -3.12331 0.02696 3.14038 -0.00426 -0.00180 3.13674 -3.13053 0.00033 0.01287 -3.13946 -0.00109 -3.13204 3.12034 -0.01061 0.00000 3.13463 -3.12124 0.01339 0.80975 2.91602 -1.27642 -2.35241 -0.24614 1.84460 3.11652 -0.02499 -0.03329 3.10839 -0.01100 3.13753 3.11904 -0.01561 -0.01610 3.12948 3.12859 -0.00901 -3.12851 0.01488 0.01300 -3.12681 -3.13014 0.00755 0.00966 -3.13584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.003766 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.824137e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 5 6 7 8 9 9 10 10 11 12 12 12 13 14 15 15 16 17 17 18 18 19 20 21 21 21 22 22 22 9 10 11 22 7 7 8 8 13 19 11 15 13 17 14 14 16 21 18 23 16 24 25 20 26 19 27 20 28 29 30 31 32 33 34 1.4302 1.3828 1.3965 1.4681 1.2937 1.2862 1.2932 1.2912 1.483 1.4772 1.4237 1.4014 1.4287 1.4207 1.4133 1.4203 1.4158 1.5188 1.4058 1.095 1.414 1.094 1.0948 1.3995 1.0933 1.4055 1.0929 1.4151 1.0929 1.1051 1.1029 1.1069 1.1063 1.1067 1.0991 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 11 3 3 4 5 5 6 1 1 11 1 1 13 2 2 9 14 14 16 7 7 10 11 11 12 9 9 16 12 12 15 10 10 20 13 13 19 8 8 18 17 17 19 12 12 12 29 29 30 2 2 2 32 32 33 1 2 7 7 7 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 22 4 13 13 6 19 19 11 15 15 13 17 17 9 14 14 16 21 21 10 18 18 12 23 23 16 24 24 15 25 25 20 26 26 19 27 27 18 20 20 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 120.4503 117.8782 124.4955 116.8008 118.6798 124.2144 117.6944 118.0911 120.5894 118.0293 120.9385 118.4898 122.9683 118.5419 115.7104 125.5548 118.7347 118.9827 120.0283 120.9787 122.242 116.744 121.0122 121.0042 119.9238 119.0692 119.7163 118.7004 121.5801 120.6097 119.8186 119.5705 120.9079 118.8227 120.2692 118.8109 120.3139 120.8752 119.1035 119.3834 121.513 119.1857 121.5404 119.2735 111.618 111.3802 111.0594 107.904 107.17 107.5011 110.9148 111.2354 104.9251 109.9589 109.8983 109.7987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 9 9 22 22 11 11 11 3 3 4 4 5 5 6 6 1 1 15 15 1 1 11 11 1 1 17 17 1 1 13 13 2 2 9 9 16 16 21 21 14 14 21 21 14 14 14 16 16 16 7 7 10 10 9 9 24 24 10 10 26 26 13 13 27 27 8 8 18 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 9 9 10 10 11 11 22 22 22 13 13 13 13 19 19 19 19 11 11 11 11 15 15 15 15 13 13 13 13 17 17 17 17 14 14 14 14 14 14 14 14 16 16 16 16 21 21 21 21 21 21 18 18 18 18 16 16 16 16 20 20 20 20 19 19 19 19 20 20 20 11 15 13 17 9 14 32 33 34 10 18 10 18 18 20 18 20 2 14 2 14 16 24 16 24 7 18 7 18 20 26 20 26 12 23 12 23 11 23 11 23 15 25 15 25 29 30 31 29 30 31 19 27 19 27 12 25 12 25 19 28 19 28 8 20 8 20 17 28 17 -67.4215 120.143 167.749 -12.3098 -175.705 4.3987 58.9468 -63.7739 177.5633 -149.4575 30.0561 32.2409 -148.2455 -178.8285 1.0746 1.1323 -178.9646 6.4955 -173.6007 178.7092 -1.3869 173.7436 -5.6159 1.3358 -178.0237 0.9911 -178.5021 -178.9527 1.5541 179.952 -0.2268 -0.1068 179.7143 -179.3647 0.0201 0.7418 -179.8735 -0.0615 -179.4514 178.7782 -0.6118 -0.0043 179.6009 -178.8326 0.7726 46.342 167.0238 -73.187 -134.8419 -14.1601 105.6291 178.5636 -1.4253 -1.9164 178.0947 -0.6289 179.7649 178.7116 -0.8946 -0.9241 179.3044 179.2574 -0.5141 -179.2438 0.8553 0.7451 -179.1558 -179.3452 0.4315 0.5555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1595999999998 AuxInfo=1/0/N:21,22,16,20,15,17,14,18,12,19,13,10,9,11,8,7,5,6,3,4,2,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:34OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s1;s2s9;;s7s10;s11s12;s9;s12s15;s10;s13;s8s18;s17s19;s12;s2;s14;s15;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.711412 0.000000 3.972288 5.740718 0.000000 2.398023 4.510661 2.164396 0.000000 6.278888 6.793411 6.199148 7.019442 0.000000 6.261847 7.206239 4.830615 6.221083 2.164527 0.000000 2.758407 4.714915 1.220950 1.215147 6.022574 5.055872 0.000000 5.613511 6.404374 5.030480 6.024549 1.220873 1.218801 4.958377 0.000000 1.416368 2.339381 5.385416 3.695023 6.933775 7.282814 4.171943 6.473252 0.000000 1.356484 3.077153 3.595438 2.789157 4.932397 4.954482 2.524597 4.260810 2.378278 0.000000 2.462130 1.367625 6.181053 4.612249 7.284894 7.806492 5.025492 6.937695 1.416310 3.180966 0.000000 4.193006 3.719859 8.144372 6.315059 8.986076 9.745699 6.930738 8.787195 2.784331 5.060681 2.424092 0.000000 2.340308 4.103846 2.295395 2.304650 4.720609 4.136699 1.470562 3.766505 3.648670 1.422609 4.441538 6.406473 0.000000 3.725792 2.470014 7.547055 5.868919 8.335194 9.055665 6.374994 8.115711 2.427989 4.487479 1.398832 1.405670 5.801189 0.000000 2.401162 3.640845 6.193414 4.372348 7.702771 8.121936 4.980735 7.295796 1.394051 3.342131 2.450529 2.432237 4.551459 2.824454 0.000000 3.676881 4.168509 7.550945 5.676223 8.695826 9.322215 6.333203 8.416866 2.403243 4.594641 2.807504 1.406193 5.878355 2.439411 1.395423 0.000000 2.459478 3.265449 4.756646 4.201646 4.103050 4.724598 3.818085 3.756777 2.837887 1.416347 3.346726 5.037301 2.462419 4.460351 3.684989 4.710782 0.000000 3.633282 5.014325 2.708219 3.561311 3.563555 2.734610 2.477748 2.481204 4.815406 2.439841 5.492186 7.480056 1.403416 6.827798 5.702019 6.990507 2.826116 0.000000 4.143574 5.107090 4.103255 4.720699 2.301614 2.304348 3.759076 1.470073 5.032413 2.790843 5.565273 7.442961 2.419522 6.787755 5.886182 7.045866 2.422299 1.396454 0.000000 3.690432 4.343099 4.955109 4.981781 2.724629 3.579028 4.290293 2.490703 4.215226 2.418619 4.636556 6.331547 2.819796 5.718665 5.017793 6.024027 1.379267 2.450202 1.418655 0.000000 5.683341 4.970717 9.627342 7.763144 10.236136 11.132592 8.414588 10.130502 4.276132 6.534979 3.786014 1.491843 7.892848 2.502036 3.797160 2.513326 6.410579 8.940427 8.830176 7.649629 0.000000 4.155402 1.452160 6.885054 5.782553 7.560496 8.092061 5.959965 7.285719 3.679197 4.449776 2.415291 4.286395 5.376783 2.882890 4.861745 5.097000 4.459242 6.145136 6.129923 5.353067 5.230384 0.000000 4.618587 2.772188 8.279467 6.685527 8.826602 9.629670 7.150634 8.674648 3.421137 5.287836 2.165713 2.159876 6.560687 1.086155 3.910482 3.419690 5.168183 7.517063 7.412250 6.327106 2.698384 2.599260 0.000000 2.607882 4.494017 5.931212 4.154577 7.721617 7.992465 4.769507 7.246224 2.154655 3.446433 3.434414 3.429656 4.453258 3.916054 1.091825 2.173502 3.919977 5.583357 5.864903 5.147238 4.684807 5.807570 5.002098 0.000000 4.546923 5.256655 8.282379 6.381734 9.418979 10.065995 7.081557 9.164995 3.389807 5.445792 3.896133 2.166791 6.678069 3.424737 2.151114 1.088653 5.545231 7.773813 7.823644 6.807427 2.724782 6.166166 4.316251 2.499004 0.000000 2.736002 3.043429 5.721273 4.872440 4.777077 5.692997 4.694249 4.641396 2.530511 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4.874433 0.000000 3.710325 4.805934 2.772075 3.567467 3.641161 2.770279 2.460060 2.485347 4.898821 2.467167 5.416584 7.581050 1.405778 6.782638 5.931932 7.201355 2.832319 0.000000 4.201409 4.876682 4.159466 4.750338 2.372743 2.375991 3.754515 1.477182 5.104614 2.819490 5.469742 7.528313 2.419880 6.719095 6.112389 7.251868 2.427504 1.405451 0.000000 3.733348 4.163414 5.001949 5.068382 2.773993 3.654035 4.304671 2.497168 4.287783 2.453539 4.564401 6.425697 2.822760 5.674325 5.227749 6.220797 1.399543 2.461081 1.415101 0.000000 5.772189 5.044463 9.691088 8.216930 10.353450 11.292567 8.599868 10.229875 4.348320 6.661846 3.852329 1.518830 8.022389 2.546188 3.854514 2.554374 6.534373 9.059726 8.932667 7.764192 0.000000 4.222292 1.468108 6.458797 6.255778 7.234166 7.768111 5.888175 6.930748 3.733972 4.377695 2.454122 4.328987 5.216339 2.910038 4.908791 5.144293 4.339125 5.876271 5.828787 5.126750 5.276967 0.000000 4.648510 2.777909 8.057201 7.135665 8.648662 9.487139 7.168564 8.482000 3.437969 5.262015 2.177315 2.174307 6.496457 1.095035 3.919036 3.432365 5.106930 7.389932 7.252335 6.205016 2.735924 2.596177 0.000000 2.618661 4.539864 6.310869 4.334026 8.131492 8.425744 5.035993 7.615559 2.152512 3.638844 3.438462 3.457760 4.722607 3.917643 1.094005 2.194629 4.136486 5.918124 6.200045 5.442803 4.746411 5.854903 5.012598 0.000000 4.598039 5.321403 8.568523 6.687414 9.765327 10.445104 7.335147 9.476299 3.423868 5.624219 3.929210 2.178183 6.908144 3.437998 2.173906 1.094812 5.748649 8.051796 8.102144 7.064940 2.764517 6.218605 4.338897 2.527311 0.000000 2.707849 3.004076 5.739767 5.020062 4.836268 5.775654 4.714273 4.661521 2.561859 2.170622 2.819774 4.309143 3.437503 3.723354 3.347301 4.139569 1.093348 3.925604 3.424100 2.167200 5.629890 4.118815 4.389132 3.799610 5.000279 0.000000 4.586974 5.691709 2.472731 3.842450 3.990282 2.451662 2.652403 2.707871 5.858591 3.457376 6.380534 8.587715 2.172901 7.769028 6.882974 8.186866 3.925084 1.092879 2.178560 3.452591 10.076561 6.689167 8.355626 6.804868 9.024924 5.018331 0.000000 4.637912 4.741754 6.062416 6.143960 2.429482 3.976677 5.396536 2.695053 4.964601 3.452471 5.097328 6.749771 3.915248 6.028577 5.809960 6.641987 2.180223 3.439981 2.170118 1.092899 7.969767 5.523202 6.463677 6.081569 7.446740 2.522402 4.340726 0.000000 6.288462 5.189413 10.161078 8.855596 10.243575 11.361144 9.104385 10.243452 4.868107 7.006956 4.157825 2.182861 8.388914 2.788475 4.565275 3.366746 6.680903 9.307516 9.033472 7.795714 1.105114 5.202418 2.640441 5.509994 3.658381 5.712657 10.347606 7.866383 0.000000 6.264860 5.921111 10.273400 8.639328 10.864781 11.839469 9.119248 10.762639 4.865429 7.178982 4.637648 2.178241 8.553788 3.457433 4.078097 2.670431 7.038933 9.604324 9.465146 8.271425 1.102947 6.289350 3.792067 4.788441 2.430992 6.105247 10.630877 8.450268 1.785272 0.000000 6.224467 5.355617 9.981188 8.518488 11.119720 11.936231 8.949629 10.925621 4.848781 7.218607 4.261795 2.177224 8.512330 2.957554 4.429033 3.195868 7.241415 9.614467 9.597406 8.504090 1.106902 5.439986 2.959856 5.312430 3.385823 6.416080 10.588489 8.782340 1.780094 1.782135 0.000000 4.676348 2.130421 6.952580 6.609118 8.314385 8.748330 6.395018 7.958201 4.065998 5.095533 2.757866 4.233116 5.926233 2.892183 5.096253 5.162115 5.235461 6.723175 6.808311 6.135637 5.015782 1.106258 2.417477 6.075411 6.189270 4.971093 7.497293 6.577861 5.014961 6.076504 4.956163 0.000000 4.804403 2.134734 7.294601 7.058034 7.175319 8.023644 6.667127 7.069463 4.135907 4.849914 2.796879 4.275310 5.812233 2.906805 5.183439 5.235706 4.490237 6.349905 6.062380 5.178492 5.046723 1.106696 2.376516 6.180225 6.269851 4.073820 7.228361 5.359247 4.752826 6.052268 5.326005 1.812290 0.000000 4.610828 2.048056 6.109028 6.298624 6.905563 7.278744 5.743642 6.553114 4.433419 4.536840 3.324319 5.391964 5.105605 3.978405 5.721067 6.116257 4.540062 5.588554 5.578647 5.095811 6.375302 1.099095 3.690821 6.583705 7.203944 4.550894 6.282032 5.519026 6.287726 7.382895 6.520207 1.805401 1.804658 0.000000 0.4593199 0.1536315 0.1341164 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64044 LenC2= 10361 LenP2D= 33074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.59D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1099.39787721890 -1099.59923458681 -0.201357367908 -1099.90359997505 -0.304365388241 -1099.93647917558 -0.032879200524 -1099.95318806959 -0.016708894017 -1099.95825905449 -0.005070984893 -1099.96176296928 -0.003503914792 -1099.96236928082 -0.000606311537 -1099.96237771137 -0.000008430558 -1099.96239051011 -0.000012798734 -1099.96240545226 -0.000014942153 -1099.96240554636 -0.000000094099 -1099.96240569592 -0.000000149557 -1099.96240586136 -0.000000165447 -1099.96240605594 -0.000000194577 -1099.96240606288 -0.000000006936 -1099.96240606346 -0.000000000579 -1099.96240606370 -0.000000000246 -1099.96240606378 -0.000000000079 -1099.96240606378 0.000000000000 -1099.96240606 20 1.096691209427e+03 -6.089696984597e+03 2.134424016563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.19604108e+00 -1.41431900e+00 -1.37861420e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018837988 -0.008556692 -0.005496992 0.010246500 0.005536766 -0.003297157 0.084569366 0.051900366 0.010449237 -0.086405260 0.040619155 0.025295536 0.004878072 -0.091339172 -0.034206838 0.076070579 0.058355133 0.022823448 0.008715127 -0.065236516 -0.024791302 -0.063818662 0.026931711 0.009326803 -0.008169243 0.000275168 0.006290099 0.012061998 0.007750445 0.002582557 0.003780460 -0.000711107 0.012108393 -0.002696424 -0.003414286 0.003729962 0.007557795 -0.022238169 -0.008689034 0.000441342 0.000438213 -0.000702592 0.005974181 0.003324119 0.004182099 -0.007010982 -0.004397803 0.002080103 -0.012712840 0.004933709 0.000715407 0.011636762 0.011851629 0.004737739 -0.018451868 -0.000218286 -0.000322911 0.017464748 -0.011231196 -0.003305325 -0.013663313 -0.004778198 -0.002784524 0.013982819 0.006670394 0.001207074 -0.001853641 -0.000696550 -0.005359079 0.001271382 0.001246565 0.000925981 -0.003034834 -0.002026974 0.002194032 -0.000859872 0.000085859 0.000254730 -0.006063600 -0.004214230 -0.001569052 -0.000021607 0.003361793 0.001188933 0.000333435 -0.001813144 -0.003611359 0.000324128 -0.000656621 0.003300937 -0.003013192 0.002158035 -0.001506260 -0.006463823 0.002816892 -0.003935148 -0.002743296 -0.006042230 -0.006035258 -0.003488249 -0.000684779 -0.007780240 0.091339172 0.022749423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1099.99748070960 -1099.99753225373 -0.000051544128 -1099.99752312650 0.000009127225 -1099.99753256212 -0.000009435620 -1099.99753302363 -0.000000461509 -1099.99753307657 -0.000000052936 -1099.99753309008 -0.000000013517 -1099.99753309050 -0.000000000420 -1099.99753309079 -0.000000000287 -1099.99753309085 -0.000000000054 -1099.99753309084 0.000000000005 -1099.99753309 11 1.095148506733e+03 -6.038047900203e+03 2.109634136877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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0.81409 0.74948 0.55411 0.89435 0.80514 0.92015 0.16534 0.24102 0.10063 1.17431 0.81408 0.75243 0.52675 0.94861 0.88723 0.80237 0.08617 0.04304 0.22122 1.17436 0.81395 0.75607 0.60361 0.95171 0.91788 0.75101 0.17540 0.15842 0.18459 1.17434 0.81400 0.76423 0.36484 0.80589 0.92011 0.86420 -0.11095 -0.20795 0.18029 1.17440 0.81400 0.75718 0.57905 0.90789 0.94456 0.75623 0.10723 0.15184 0.20094 1.17419 0.81432 0.72304 0.73558 0.88036 0.91882 0.93473 0.16081 0.21804 0.24823 1.17435 0.81430 0.74917 0.69235 0.97500 0.97104 0.68763 0.21820 0.18844 0.06115 0.51403 0.23595 0.50990 0.22331 0.51478 0.24260 0.50946 0.21373 0.49732 0.17152 0.50518 0.20304 0.50862 0.26241 0.51044 0.25954 0.50636 0.25359 0.51090 0.25753 0.51170 0.26519 0.51169 0.23276 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.236370 -0.268341 -0.195518 -0.167241 -0.208105 -0.200185 0.010390 0.018403 0.179250 0.270084 0.247919 0.476396 0.284462 -0.485787 -0.329877 -0.418671 -0.256208 -0.486992 0.430998 -0.393321 -0.808117 -0.531615 0.250019 0.266792 0.242621 0.276808 0.331160 0.291780 0.228975 0.230020 0.240045 0.231571 0.223109 0.255549 0.00000 -3.39364812e+00 -1.50706853e+00 -1.30534660e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6258 -3.8306 -3.3179 10.0043 -138.5442 -143.2062 -114.6773 8.3615 8.4368 -9.4853 -6.4016 -11.0636 17.4652 8.3615 8.4368 -9.4853 -275.1917 -46.2407 -53.4369 -43.0244 11.3412 5.0854 -30.8653 -10.1379 -27.4947 -9.9751 -8120.6885 -1826.9728 -1153.1215 193.3077 -113.6577 -250.1343 -334.5602 -205.8018 -298.1760 -1686.6548 -1353.6029 -527.8587 -148.9102 -75.1403 -56.3188 0 -1099.9975331 3.645E-9 2.535E-5 -4.7594567,-8.2255125,12.9849692,6.216593,6.272525,-7.0520707 C01 [X(C14H12N2O6)] -3.3936481 -1.5070685 -1.3053466 @ 0.000059798 -0.000034265 -0.000042884 -0.000014983 -0.000008507 0.000015648 0.000033059 0.000047018 -0.000008045 -0.000006801 -0.000017673 -0.000005439 -0.000005122 -0.000013524 -0.000003605 -0.000012603 -0.000010038 0.000001634 -0.000030605 -0.000064262 0.000001643 -0.000001404 0.000029316 0.000003305 -0.000030803 0.000007797 0.000004010 -0.000062749 0.000020881 0.000044379 0.000049063 0.000016015 -0.000009251 -0.000020665 -0.000002909 -0.000000054 0.000031164 0.000095523 0.000033367 -0.000002377 0.000006736 0.000005347 0.000014464 0.000000663 0.000009846 0.000002468 -0.000013813 0.000002939 0.000032278 -0.000018443 -0.000014493 -0.000061877 -0.000085845 -0.000015370 0.000090360 0.000012520 -0.000000018 -0.000057745 -0.000000443 -0.000000257 0.000017476 0.000011767 0.000001851 -0.000001445 0.000000876 0.000004590 0.000000412 0.000004146 -0.000010391 -0.000000266 -0.000001897 -0.000000413 -0.000003890 0.000000421 -0.000001118 -0.000009346 0.000007850 0.000000027 0.000000608 0.000006044 0.000002131 0.000006951 -0.000001898 -0.000001259 -0.000003455 -0.000007308 -0.000003602 -0.000006647 0.000003098 0.000000344 -0.000004181 0.000000157 -0.000010791 -0.000002193 0.000006886 -0.000000693 0.000000038 -0.000000863 0.000000363 0.000001017 0.000003975 -0.000003740 292.1595999999998 AuxInfo=1/0/N:21,22,16,20,15,17,14,18,12,19,13,10,9,11,8,7,5,6,3,4,2,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:34OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s1;s2s9;;s7s10;s11s12;s9;s12s15;s10;s13;s8s18;s17s19;s12;s2;s14;s15;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000243227 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H12N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.1595999999998 0 1 AuxInfo=1/0/N:21,22,16,20,15,17,14,18,12,19,13,10,9,11,8,7,5,6,3,4,2,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:34OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s1;s2s9;;s7s10;s11s12;s9;s12s15;s10;s13;s8s18;s17s19;s12;s2;s14;s15;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22605.inp" -scrdir="/scratch/" chk=000243227-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000040 0.116404 0.021857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.890566e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1733.2677394372 244 576 244 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1595999999998 AuxInfo=1/0/N:21,22,16,20,15,17,14,18,12,19,13,10,9,11,8,7,5,6,3,4,2,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:34OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s1;s2s9;;s7s10;s11s12;s9;s12s15;s10;s13;s8s18;s17s19;s12;s2;s14;s15;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.761041 0.000000 4.071362 5.421220 0.000000 2.702089 4.943785 2.283141 0.000000 6.391474 6.585636 6.316097 7.103068 0.000000 6.380403 6.996767 4.886859 6.195650 2.284084 0.000000 2.879792 4.665505 1.293750 1.286156 6.085375 5.047090 0.000000 5.678504 6.152369 5.081205 6.020271 1.293159 1.291159 4.943820 0.000000 1.430183 2.387885 5.445254 4.036948 7.053731 7.416330 4.293540 6.551458 0.000000 1.382755 2.997361 3.632911 2.936080 5.028130 5.036758 2.549745 4.296665 2.441697 0.000000 2.478839 1.396457 6.035447 5.018920 7.217557 7.754866 5.055915 6.833587 1.423695 3.155103 0.000000 4.254587 3.779172 8.198487 6.734853 9.096106 9.891163 7.091610 8.872577 2.829588 5.162269 2.466312 0.000000 2.416157 3.966146 2.367137 2.384180 4.792232 4.175229 1.483019 3.769658 3.728451 1.428686 4.399621 6.514012 0.000000 3.754782 2.498580 7.427745 6.295951 8.276150 9.026478 6.436461 8.032147 2.441133 4.496803 1.413335 1.420286 5.792350 0.000000 2.427563 3.689770 6.427411 4.661097 7.987457 8.428423 5.194712 7.541771 1.401406 3.494776 2.458121 2.458125 4.746412 2.824051 0.000000 3.725755 4.227144 7.750015 6.019032 8.954452 9.610522 6.548092 8.641971 2.434714 4.743769 2.834425 1.415762 6.061528 2.443404 1.413984 0.000000 2.463440 3.146982 4.781133 4.322106 4.172812 4.802927 3.829348 3.776326 2.892674 1.420722 3.296348 5.134796 2.449335 4.447418 3.851036 4.874434 0.000000 3.710325 4.805935 2.772076 3.567468 3.641160 2.770278 2.460061 2.485346 4.898821 2.467167 5.416585 7.581050 1.405779 6.782638 5.931932 7.201356 2.832319 0.000000 4.201409 4.876683 4.159466 4.750338 2.372742 2.375991 3.754515 1.477181 5.104615 2.819491 5.469742 7.528313 2.419880 6.719095 6.112389 7.251869 2.427504 1.405451 0.000000 3.733347 4.163415 5.001949 5.068382 2.773993 3.654035 4.304671 2.497168 4.287783 2.453539 4.564401 6.425697 2.822760 5.674324 5.227748 6.220797 1.399543 2.461081 1.415101 0.000000 5.772190 5.044463 9.691088 8.216930 10.353449 11.292567 8.599867 10.229875 4.348320 6.661846 3.852329 1.518830 8.022389 2.546188 3.854514 2.554374 6.534373 9.059727 8.932667 7.764191 0.000000 4.222292 1.468108 6.458797 6.255779 7.234164 7.768110 5.888174 6.930748 3.733972 4.377695 2.454121 4.328988 5.216339 2.910038 4.908791 5.144293 4.339125 5.876271 5.828787 5.126749 5.276967 0.000000 4.648510 2.777909 8.057201 7.135666 8.648662 9.487138 7.168563 8.481999 3.437969 5.262015 2.177315 2.174307 6.496457 1.095035 3.919036 3.432365 5.106930 7.389932 7.252335 6.205015 2.735924 2.596177 0.000000 2.618662 4.539864 6.310869 4.334026 8.131493 8.425744 5.035992 7.615559 2.152512 3.638845 3.438462 3.457761 4.722607 3.917643 1.094005 2.194629 4.136486 5.918125 6.200046 5.442803 4.746411 5.854903 5.012598 0.000000 4.598039 5.321403 8.568523 6.687415 9.765326 10.445104 7.335147 9.476298 3.423868 5.624219 3.929210 2.178182 6.908144 3.437997 2.173906 1.094811 5.748649 8.051796 8.102144 7.064940 2.764517 6.218605 4.338897 2.527311 0.000000 2.707849 3.004077 5.739767 5.020062 4.836268 5.775654 4.714273 4.661520 2.561860 2.170622 2.819774 4.309143 3.437503 3.723354 3.347301 4.139570 1.093348 3.925604 3.424100 2.167200 5.629890 4.118815 4.389132 3.799610 5.000278 0.000000 4.586974 5.691709 2.472732 3.842451 3.990281 2.451661 2.652404 2.707871 5.858591 3.457376 6.380534 8.587716 2.172902 7.769028 6.882975 8.186866 3.925084 1.092879 2.178560 3.452591 10.076562 6.689167 8.355626 6.804868 9.024924 5.018331 0.000000 4.637912 4.741755 6.062416 6.143960 2.429481 3.976676 5.396536 2.695052 4.964602 3.452472 5.097329 6.749771 3.915248 6.028577 5.809960 6.641988 2.180224 3.439981 2.170118 1.092899 7.969768 5.523202 6.463678 6.081570 7.446740 2.522402 4.340726 0.000000 6.288463 5.189413 10.161079 8.855597 10.243575 11.361144 9.104385 10.243452 4.868107 7.006956 4.157826 2.182862 8.388914 2.788475 4.565275 3.366746 6.680903 9.307517 9.033472 7.795714 1.105115 5.202418 2.640441 5.509995 3.658382 5.712657 10.347607 7.866384 0.000000 6.264861 5.921111 10.273400 8.639328 10.864782 11.839469 9.119248 10.762639 4.865429 7.178982 4.637649 2.178241 8.553788 3.457433 4.078098 2.670432 7.038933 9.604325 9.465147 8.271425 1.102947 6.289350 3.792067 4.788441 2.430992 6.105247 10.630877 8.450269 1.785272 0.000000 6.224468 5.355617 9.981189 8.518489 11.119719 11.936231 8.949628 10.925621 4.848781 7.218607 4.261795 2.177224 8.512329 2.957555 4.429033 3.195869 7.241416 9.614468 9.597407 8.504090 1.106902 5.439986 2.959856 5.312430 3.385824 6.416080 10.588489 8.782340 1.780094 1.782135 0.000000 4.676349 2.130421 6.952580 6.609118 8.314384 8.748329 6.395017 7.958201 4.065998 5.095533 2.757866 4.233117 5.926232 2.892184 5.096253 5.162115 5.235461 6.723175 6.808312 6.135637 5.015782 1.106258 2.417477 6.075411 6.189270 4.971093 7.497293 6.577861 5.014961 6.076504 4.956163 0.000000 4.804404 2.134735 7.294601 7.058035 7.175319 8.023644 6.667127 7.069463 4.135907 4.849914 2.796879 4.275310 5.812234 2.906805 5.183439 5.235707 4.490237 6.349906 6.062381 5.178493 5.046723 1.106696 2.376516 6.180226 6.269851 4.073820 7.228362 5.359248 4.752826 6.052268 5.326005 1.812290 0.000000 4.610828 2.048056 6.109028 6.298624 6.905562 7.278744 5.743642 6.553114 4.433420 4.536840 3.324319 5.391964 5.105605 3.978405 5.721067 6.116257 4.540062 5.588554 5.578647 5.095810 6.375303 1.099095 3.690821 6.583706 7.203944 4.550894 6.282031 5.519026 6.287726 7.382896 6.520207 1.805401 1.804658 0.000000 C14H12N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.1595999999998 AuxInfo=1/0/N:21,22,16,20,15,17,14,18,12,19,13,10,9,11,8,7,5,6,3,4,2,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:34OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s1;s2s9;;s7s10;s11s12;s9;s12s15;s10;s13;s8s18;s17s19;s12;s2;s14;s15;s16;s17;s18;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4593199 0.1536315 0.1341164 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= 12246 NPrTT= 64044 LenC2= 10361 LenP2D= 33074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.59D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1099.39574179199 -1099.59831965196 -0.202577859967 -1099.91177797684 -0.313458324884 -1097.20658455766 2.705193419180 -1099.76498505572 -2.558400498057 -1099.92583782821 -0.160852772491 -1099.83170025117 0.094137577034 -1099.98977151119 -0.158071260019 -1099.99687060508 -0.007099093890 -1099.99699135253 -0.000120747446 -1099.99757492593 -0.000583573404 -1099.99760512796 -0.000030202027 -1099.99760794069 -0.000002812734 -1099.99751870409 0.000089236608 -1099.99751856928 0.000000134803 -1099.99751809671 0.000000472573 -1099.99751896690 -0.000000870193 -1099.99751916826 -0.000000201358 -1099.99751917082 -0.000000002561 -1099.99751917106 -0.000000000238 -1099.99751917144 -0.000000000375 -1099.99751917147 -0.000000000031 -1099.99751917 22 1.095148607765e+03 -6.038047909852e+03 2.109634043478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084207. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 9.00D+02 1.25D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.02D+03 1.21D+01. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.58D+00 1.35D-01. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.48D-03 3.93D-03. 84 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 5.30D-07 5.03D-05. 22 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.80D-11 5.82D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 9.30D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 517 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.631 6.820 188.215 -26.022 -2.195 138.901 593.303 14.989 439.950 -105.458 0.918 281.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2957.300S 2018-01-21T06:23:42.000+01:00 -18.84408 -18.82298 -18.80725 -18.80641 -18.80630 -18.80499 -14.21903 -14.21845 -10.02868 -9.99748 -9.99693 -9.99083 -9.99002 -9.97435 -9.96294 -9.96067 -9.95375 -9.94417 -9.93486 -9.93217 -9.92555 -9.91269 -1.11657 -1.11591 -1.03204 -0.99745 -0.96064 -0.96030 -0.84578 -0.80855 -0.77604 -0.74974 -0.73078 -0.71089 -0.67305 -0.66805 -0.66648 -0.63339 -0.59822 -0.57695 -0.56503 -0.54019 -0.53077 -0.50208 -0.49425 -0.48831 -0.47761 -0.47669 -0.47032 -0.46388 -0.44727 -0.44358 -0.43921 -0.43234 -0.43075 -0.42294 -0.40934 -0.40376 -0.39782 -0.39500 -0.38082 -0.36899 -0.36637 -0.35582 -0.34382 -0.33543 -0.32820 -0.30870 -0.29984 -0.28487 -0.27284 -0.27213 -0.26513 -0.25925 -0.25298 -0.24484 -0.24336 -0.23739 -0.21810 -0.14483 -0.14152 -0.07580 -0.06564 -0.05376 -0.05088 0.00234 0.02599 0.05081 0.06093 0.06586 0.06963 0.07452 0.08168 0.08969 0.10337 0.11797 0.12360 0.12612 0.12904 0.13416 0.13906 0.14471 0.14586 0.14942 0.15481 0.15756 0.16360 0.17856 0.18933 0.19237 0.19438 0.20686 0.21261 0.22058 0.22280 0.23127 0.23682 0.24650 0.25612 0.26649 0.27129 0.27622 0.28313 0.28536 0.29227 0.29910 0.30222 0.30638 0.32584 0.33262 0.33561 0.34096 0.34471 0.35297 0.35774 0.35878 0.35987 0.36610 0.37123 0.38004 0.38618 0.38923 0.39235 0.41094 0.41842 0.42161 0.42923 0.44138 0.44557 0.44969 0.47932 0.49009 0.49595 0.49875 0.50431 0.51896 0.52323 0.53415 0.54397 0.55535 0.56474 0.58110 0.58639 0.60150 0.60876 0.61520 0.62438 0.63484 0.64050 0.66142 0.66897 0.67668 0.68889 0.69759 0.71932 0.72892 0.73685 0.75538 0.76188 0.80099 0.80752 0.82801 0.83389 0.84320 0.86338 0.87510 0.89592 0.90511 0.92047 0.92972 0.94218 0.94432 0.95799 0.98742 0.99454 1.01652 1.02866 1.05003 1.05074 1.06383 1.06946 1.07671 1.10362 1.12979 1.13969 1.17129 1.18279 1.21269 1.24586 1.27374 1.27595 1.31576 1.35470 1.38461 1.41818 1.43134 1.53856 1.56440 1.70793 1.75030 1.77826 1.81094 22.21109 22.28113 22.49183 22.50752 22.51327 22.54691 22.56327 22.60505 22.61571 22.63971 22.65538 22.68472 22.73074 22.76022 31.31858 31.34716 41.44139 41.44681 41.53004 41.53548 41.55314 41.55777 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.236398 -0.268292 -0.195510 -0.167225 -0.208094 -0.200187 0.010390 0.018410 0.179363 0.270132 0.247713 0.476373 0.284352 -0.485600 -0.329901 -0.418704 -0.256099 -0.486882 0.430924 -0.393351 -0.808148 -0.531673 0.250010 0.266764 0.242635 0.276749 0.331136 0.291782 0.228974 0.230028 0.240051 0.231603 0.223120 0.255554 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 20 21 22 O O O O O O N N C C C C C C C C C C C C C C -0.236398 -0.268292 -0.195510 -0.167225 -0.208094 -0.200187 0.010390 0.018410 0.179363 0.270132 0.247713 0.476373 0.284352 -0.235590 -0.063137 -0.176069 0.020649 -0.155746 0.430924 -0.101569 -0.109095 0.178604 0.00000 3.58847559e+00 -1.61333540e+00 1.11117265e-01 3.02631418e+02 6.81960771e+00 1.88214979e+02 -2.60220733e+01 -2.19507783e+00 1.38900869e+02 -7.3555 -6.1951 0.0004 0.0005 0.0006 0.6900 23.0427 25.8794 38.6767 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9885 25.8093 38.6578 42.3892 47.1750 57.0837 95.2161 100.4510 128.2048 139.7872 152.4083 176.0078 189.6919 206.4765 250.9851 259.0097 299.1610 307.5092 327.2227 347.7243 349.6347 389.2802 423.1465 450.6322 486.3133 513.2904 515.6614 527.5833 529.8082 580.9684 600.5132 632.4509 650.9912 667.4254 698.9855 710.3497 712.0936 736.2851 748.7135 758.3250 817.8085 822.0611 839.5043 853.7194 884.5114 904.5152 948.6846 950.9333 988.3784 990.3376 1011.8350 1046.6910 1053.1735 1102.7427 1113.5979 1114.4103 1142.5287 1145.9646 1161.6195 1189.3557 1203.4833 1217.7757 1235.6414 1250.5945 1267.9052 1282.9825 1357.8396 1373.1088 1377.6380 1398.0841 1400.9071 1403.9097 1432.0197 1445.6121 1464.1994 1468.2499 1470.7994 1472.0232 1475.8480 1494.4841 1585.1072 1597.5500 1603.3400 1615.8418 2971.0400 2980.0496 3059.4994 3063.6581 3092.3229 3136.5069 3146.5787 3149.4814 3165.0716 3172.9341 3187.9913 3189.8673 5.8154 5.6467 3.1432 1.5741 3.7250 14.4449 5.1077 3.6584 5.6203 10.6123 5.5960 4.7271 1.9526 4.5091 2.4695 2.3561 7.8583 7.7982 6.2037 8.9452 3.3621 5.9420 4.4274 3.4353 5.3823 6.6573 5.2347 6.4988 4.2257 4.5191 5.4569 6.5358 7.2708 7.2401 6.1482 5.4730 5.6965 5.0079 4.9737 8.9593 2.8782 1.7568 1.5319 1.4519 6.6643 4.9799 1.3467 1.4740 1.3561 2.4556 2.0264 1.5503 2.2488 3.1666 4.7829 1.2552 1.3048 1.4756 1.6309 1.7004 9.4843 6.8897 3.3835 1.6406 1.7113 3.1447 7.0293 11.6076 6.5340 1.3781 2.8175 4.6715 6.8150 1.2781 2.7468 1.0868 1.0902 1.0797 1.1095 2.6255 9.0570 6.9430 6.9297 7.1341 1.0326 1.0383 1.0965 1.1044 1.0989 1.1001 1.0895 1.0906 1.0894 1.0967 1.0951 1.0936 0.0018 0.0022 0.0028 0.0017 0.0049 0.0277 0.0273 0.0217 0.0544 0.1222 0.0766 0.0863 0.0414 0.1133 0.0917 0.0931 0.4144 0.4345 0.3914 0.6373 0.2422 0.5305 0.4671 0.4110 0.7500 1.0334 0.8201 1.0658 0.6989 0.8987 1.1594 1.5403 1.8155 1.9002 1.7698 1.6271 1.7019 1.5996 1.6427 3.0355 1.1341 0.6995 0.6361 0.6235 3.0720 2.4005 0.7141 0.7853 0.7805 1.4190 1.2223 1.0007 1.4696 2.2688 3.4946 0.9185 1.0035 1.1417 1.2966 1.4172 8.0935 6.0198 3.0437 1.5118 1.6209 3.0498 7.6359 12.8944 7.3063 1.5871 3.2579 5.4248 8.2341 1.5736 3.4696 1.3803 1.3895 1.3784 1.4239 3.4550 13.4077 10.4401 10.4958 10.9746 5.3704 5.4325 6.0473 6.1077 6.1911 6.3763 6.3554 6.3740 6.4296 6.5049 6.5573 6.5564 0.6838 0.2616 0.7861 0.3907 0.0998 0.1247 3.5272 5.6696 4.3675 3.1034 1.3645 0.4495 0.0487 1.0230 0.8905 0.7564 0.2642 0.5627 0.3879 0.4671 4.3790 0.5547 0.4387 9.4753 5.0174 0.6069 2.8979 7.4888 1.0238 4.5416 10.6054 10.3944 12.7333 14.5895 6.9370 9.0929 9.3134 8.2479 9.2584 15.0892 28.4149 31.1013 28.0664 7.8999 29.8651 3.2227 0.8041 26.2083 0.3907 28.3908 22.9161 17.2146 34.8785 93.6222 24.7001 0.1056 36.4672 35.1666 21.1232 105.0128 343.6397 369.2162 192.1992 33.5558 44.7063 125.1069 91.7551 70.9298 29.1115 13.4590 29.3581 35.3336 13.2440 8.2622 146.4129 49.9840 31.2213 43.2548 21.4137 104.9002 25.3240 5.8950 96.7830 169.8051 50.7780 34.2663 16.4342 35.4448 17.4483 13.0755 10.8703 9.0964 0.7409 2.1192 4.0191 16.7333 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.03 -0.12 -0.05 0.18 0.00 0.06 -0.10 0.18 -0.01 0.01 0.13 0.04 -0.01 -0.09 0.05 -0.06 0.08 0.02 -0.04 0.11 0.04 -0.03 -0.01 0.00 0.01 -0.08 0.01 0.02 -0.08 -0.04 0.08 -0.01 -0.04 -0.07 0.02 0.02 -0.01 0.01 -0.05 0.04 0.04 0.01 -0.10 -0.09 0.00 -0.14 -0.04 0.01 0.04 -0.15 0.03 -0.03 0.04 0.03 -0.01 -0.04 0.02 0.02 -0.13 -0.06 -0.13 0.07 -0.09 0.26 0.06 -0.08 0.09 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