Gaussian 09 GINC-KIMIK2025 CBGUSER 000073293 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.2053999999998 1 1 AuxInfo=1/0/N:20,19,21,18,15,16,17,14,13,12,8,6,9,10,7,5,4,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:32O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s5;s2;s6;s7;s3s8;s1s4s9;s2;s6s12;s7;s8;s9;s10;s14;s16s18;s15;s17s20;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1963.inp" -scrdir="/scratch/" chk=000073293.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073293 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 16 14 14 12 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 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 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 R36 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 11 4 7 12 5 10 22 5 11 6 8 13 9 14 10 15 11 16 17 13 23 24 18 25 20 26 19 27 21 28 19 29 30 21 31 32 1.2097 1.3437 1.4223 1.337 1.3704 1.3757 1.0108 1.3727 1.463 1.3967 1.431 1.4128 1.3941 1.377 1.3963 1.4107 1.4645 1.3767 1.3997 1.3986 1.0823 1.0857 1.3986 1.0823 1.3994 1.0864 1.3986 1.0833 1.3973 1.0849 1.4128 1.0873 1.0871 1.3928 1.0867 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 7 5 5 10 2 2 5 3 3 4 5 5 8 2 2 9 6 6 10 7 7 11 3 3 8 1 1 4 2 2 13 6 6 12 7 7 18 8 8 20 9 9 19 10 10 21 14 14 19 16 16 18 15 15 21 17 17 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 7 12 12 10 22 22 5 11 11 4 6 6 8 13 13 9 14 14 10 15 15 11 16 16 8 17 17 4 9 9 13 23 23 12 24 24 18 25 25 20 26 26 19 27 27 21 28 28 19 29 29 18 30 30 21 31 31 20 32 32 109.5621 123.0745 127.3634 110.5724 124.8135 124.6141 119.6794 109.3196 131.0009 132.0948 107.6922 120.213 107.0179 118.6062 134.3759 108.7771 128.6088 122.6141 107.4032 134.033 118.5638 107.404 121.8147 130.7813 107.3143 129.9913 122.6944 127.662 127.401 104.937 119.6862 118.2567 122.0571 118.7406 121.0763 120.1831 116.3568 123.1017 120.5414 119.3605 120.7712 119.8683 116.799 122.105 121.096 117.6519 121.415 120.933 121.248 119.5395 119.2124 121.1674 119.5687 119.264 120.7387 119.5384 119.7229 120.9907 119.4269 119.5824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 7 7 12 12 4 4 12 12 4 4 7 7 10 10 22 22 5 5 22 22 2 2 11 11 2 2 5 5 3 3 4 4 5 5 13 13 5 5 8 8 2 2 14 14 2 2 9 9 6 6 15 15 6 6 10 10 7 7 16 16 7 7 11 11 3 3 8 8 2 2 23 23 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 14 14 29 29 15 15 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 4 4 4 4 7 7 7 7 12 12 12 12 5 5 5 5 10 10 10 10 5 5 5 5 11 11 11 11 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 5 11 5 11 9 14 9 14 13 23 13 23 4 6 4 6 8 17 8 17 3 6 3 6 1 9 1 9 8 13 8 13 10 15 10 15 12 24 12 24 11 16 11 16 18 25 18 25 3 17 3 17 20 26 20 26 1 4 1 4 19 27 19 27 21 28 21 28 6 24 6 24 19 29 19 29 21 31 21 31 18 30 18 30 20 32 20 32 16 30 16 30 17 32 17 32 -179.983 -0.0023 0.0109 179.9917 0.0138 179.9939 -179.9799 0.0003 -0.0302 179.9995 179.9626 -0.0077 -179.9375 0.0596 0.0054 -179.9975 -0.0538 179.9406 -179.9969 -0.0025 -179.9795 0.0237 0.0445 -179.9523 179.9228 -0.0093 -0.0993 179.9686 -0.041 179.9651 179.9565 -0.0374 0.0088 -179.9792 -179.9987 0.0133 0.0182 -179.9941 -179.9736 0.0141 -0.0193 179.9688 179.9991 -0.0128 -179.9527 0.0185 0.025 179.9962 0.0266 -179.9683 -179.9833 0.0219 179.9662 -0.0122 -0.0208 -179.9991 -179.915 0.0174 0.0984 -179.9692 -0.0094 -179.9919 179.9755 -0.007 179.9995 0.0013 -0.0068 179.9949 0.0147 -179.9731 179.9839 -0.0039 -0.0157 179.9869 -179.9877 0.0149 0.0055 -179.9923 179.9841 -0.0137 0.0182 -179.9902 -179.9991 -0.0075 -0.0093 179.9971 179.989 -0.0047 -0.0057 -179.9973 179.9917 0.0 0.0099 -179.9964 -179.9923 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 9589 LenP2D= 31778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.58D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01246 0.01697 0.01794 0.01876 0.01934 0.01955 0.01976 0.01993 0.02006 0.02011 0.02018 0.02039 0.02042 0.02047 0.02060 0.02064 0.02086 0.02094 0.02108 0.02134 0.02142 0.02159 0.02186 0.02233 0.02252 0.02264 0.02281 0.02289 0.02336 0.14570 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16044 0.16183 0.20230 0.22021 0.22040 0.22604 0.22652 0.22784 0.24500 0.24545 0.24668 0.24939 0.25000 0.25015 0.25085 0.26038 0.31672 0.35118 0.35149 0.35158 0.35177 0.35211 0.35241 0.35327 0.35415 0.35617 0.35723 0.35796 0.38128 0.38514 0.39985 0.41196 0.41333 0.41639 0.42372 0.42944 0.44032 0.44497 0.44896 0.45665 0.45834 0.45882 0.46453 0.46785 0.47863 0.48269 0.49334 0.49398 0.49954 0.51020 0.56710 0.89798 RFO step: Lambda=-3.77693447D-06. 1 2 0.00100928 0.00000082 0.00000040 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.38168 2.63169 2.76375 2.59641 2.59991 2.67557 1.93181 2.62748 2.83068 2.76251 2.72847 2.67099 2.68404 2.63911 2.72829 2.68384 2.81299 2.65659 2.65487 2.65843 2.06114 2.06423 2.68898 2.06726 2.65607 2.06842 2.67963 2.06781 2.67046 2.06703 2.67593 2.06832 2.06697 2.69691 2.06705 2.06892 1.89821 2.14645 2.23853 1.90046 2.17119 2.21153 2.07028 1.91139 2.30152 2.27510 1.90863 2.09946 1.85417 2.06602 2.36299 1.89423 2.24637 2.14258 1.86496 2.32895 2.08927 1.89647 2.09960 2.28712 1.89655 2.25437 2.13226 2.17003 2.28867 1.82448 2.09378 2.04814 2.14126 2.09037 2.12394 2.06887 2.03448 2.15153 2.09717 2.06619 2.11408 2.10292 2.06081 2.10161 2.12076 2.04082 2.13101 2.11135 2.12230 2.07552 2.08536 2.10660 2.09210 2.08449 2.11025 2.09324 2.07969 2.12757 2.07812 2.07749 3.14150 -0.00021 -0.00006 3.14142 -0.00006 -3.14149 3.14149 0.00007 0.00005 3.14155 -3.14150 0.00000 -3.14155 0.00008 -0.00001 -3.14156 -0.00009 3.14158 3.14156 0.00004 -3.14153 0.00001 0.00021 -3.14143 3.14124 0.00038 -0.00049 -3.14135 -0.00005 3.14158 3.14158 0.00003 0.00000 -3.14156 3.14154 -0.00002 -0.00003 3.14155 -3.14157 0.00002 0.00031 -3.14135 -3.14144 0.00009 3.14141 -0.00015 0.00000 -3.14155 0.00005 3.14158 -3.14157 -0.00004 3.14157 0.00000 0.00001 -3.14156 -3.14120 -0.00042 0.00046 3.14125 -0.00012 3.14158 3.14140 -0.00009 3.14155 -0.00003 0.00005 -3.14154 -0.00001 3.14159 -3.14150 0.00010 -0.00006 -3.14159 3.14149 -0.00004 0.00002 -3.14159 3.14159 -0.00002 0.00006 -3.14153 3.14155 -0.00004 -0.00002 -3.14159 3.14157 0.00000 0.00003 -3.14157 3.14156 -0.00004 -0.00002 3.14155 3.14159 -0.00003 0.00057 -0.00004 -0.00036 -0.00053 0.00001 -0.00024 -0.00005 -0.00014 -0.00059 -0.00021 -0.00007 0.00006 0.00011 -0.00012 -0.00034 0.00006 -0.00075 -0.00003 0.00007 0.00015 -0.00004 -0.00004 -0.00002 -0.00007 0.00001 -0.00003 -0.00012 -0.00007 -0.00007 -0.00005 0.00004 -0.00005 -0.00003 -0.00014 -0.00006 -0.00004 -0.00008 -0.00005 0.00013 0.00010 -0.00010 0.00000 0.00010 0.00000 -0.00009 0.00008 -0.00009 0.00001 -0.00005 -0.00009 0.00015 -0.00007 0.00005 0.00002 0.00012 -0.00007 -0.00005 -0.00004 -0.00007 0.00011 -0.00007 0.00004 0.00004 -0.00007 -0.00012 0.00020 0.00007 0.00008 -0.00014 -0.00003 0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00003 -0.00005 0.00002 0.00004 0.00000 -0.00004 0.00004 -0.00002 -0.00003 -0.00006 0.00004 0.00002 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00006 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -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 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00061 0.00043 0.00014 0.00004 -0.00037 0.00019 0.00006 -0.00023 -0.00027 0.00047 -0.00030 -0.00028 0.00008 -0.00019 -0.00001 0.00005 -0.00101 0.00010 -0.00028 -0.00004 -0.00002 0.00006 0.00010 -0.00007 -0.00017 -0.00001 -0.00012 -0.00001 0.00007 -0.00007 -0.00017 0.00000 -0.00004 -0.00002 -0.00002 -0.00004 -0.00033 -0.00007 0.00040 -0.00008 -0.00028 0.00036 -0.00009 -0.00007 0.00016 -0.00032 0.00017 0.00015 -0.00024 -0.00021 0.00046 0.00003 -0.00015 0.00012 0.00021 -0.00019 -0.00002 0.00006 -0.00022 0.00016 -0.00005 0.00000 0.00005 -0.00087 0.00055 0.00032 -0.00002 -0.00030 0.00031 0.00024 0.00022 -0.00046 -0.00003 0.00003 -0.00001 0.00003 -0.00007 0.00004 0.00013 -0.00035 0.00021 -0.00007 0.00008 -0.00001 0.00001 -0.00024 0.00023 -0.00002 -0.00011 0.00013 -0.00008 0.00031 -0.00022 0.00009 0.00013 -0.00022 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00004 0.00004 0.00001 0.00004 0.00000 0.00002 -0.00003 -0.00001 -0.00002 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0.00002 -0.00014 -0.00030 0.00006 0.00024 0.00014 -0.00020 0.00006 0.00002 0.00007 -0.00010 -0.00023 0.00005 0.00019 0.00033 0.00056 0.00012 0.00034 0.00015 -0.00027 0.00038 -0.00004 -0.00007 0.00008 -0.00033 -0.00018 -0.00010 -0.00009 -0.00004 -0.00003 0.00011 0.00003 0.00005 -0.00003 -0.00007 -0.00007 -0.00035 -0.00036 0.00111 -0.00101 0.00138 -0.00075 0.00004 -0.00001 0.00004 -0.00001 0.00003 -0.00003 0.00010 0.00003 0.00005 0.00001 -0.00002 -0.00007 -0.00080 -0.00060 -0.00041 -0.00021 0.00050 0.00035 0.00002 -0.00013 -0.00009 -0.00001 -0.00003 0.00004 0.00006 0.00002 -0.00001 -0.00005 -0.00123 0.00109 -0.00146 0.00086 0.00026 -0.00001 0.00051 0.00024 0.00005 0.00003 -0.00005 -0.00007 -0.00001 0.00003 -0.00018 -0.00013 0.00010 -0.00005 0.00024 0.00009 -0.00002 0.00000 0.00002 0.00003 -0.00014 -0.00016 0.00014 0.00012 0.00002 -0.00001 0.00004 0.00001 -0.00004 -0.00002 0.00011 0.00013 0.00001 0.00004 0.00000 0.00003 2.38270 2.63191 2.76306 2.59551 2.59979 2.67522 1.93175 2.62711 2.82885 2.76247 2.72822 2.67104 2.68445 2.63880 2.72754 2.68402 2.81033 2.65664 2.65491 2.65880 2.06104 2.06415 2.68904 2.06704 2.65606 2.06834 2.67932 2.06763 2.67035 2.06688 2.67593 2.06818 2.06689 2.69668 2.06688 2.06882 1.89777 2.14605 2.23936 1.90086 2.17045 2.21187 2.07060 1.91128 2.30130 2.27517 1.90841 2.09961 1.85382 2.06559 2.36378 1.89403 2.24646 2.14270 1.86558 2.32858 2.08902 1.89636 2.09916 2.28766 1.89611 2.25462 2.13246 2.16924 2.28861 1.82533 2.09405 2.04856 2.14057 2.09047 2.12422 2.06849 2.03468 2.15153 2.09698 2.06633 2.11372 2.10314 2.06108 2.10143 2.12067 2.04094 2.13103 2.11121 2.12200 2.07558 2.08560 2.10674 2.09190 2.08455 2.11028 2.09332 2.07959 2.12733 2.07817 2.07768 -3.14135 0.00035 0.00006 -3.14142 0.00009 3.14143 -3.14131 0.00003 -0.00002 -3.14155 3.14136 -0.00018 3.14153 -0.00001 -0.00005 -3.14159 0.00003 -3.14157 -3.14158 0.00001 3.14159 -0.00006 -0.00015 3.14139 -3.14084 -0.00063 0.00088 3.14109 -0.00001 3.14157 -3.14156 0.00002 0.00003 3.14159 -3.14155 0.00001 0.00002 3.14156 -3.14159 -0.00005 -0.00049 3.14124 3.14134 -0.00012 -3.14128 0.00020 0.00002 3.14151 -0.00003 3.14157 3.14158 0.00000 -3.14156 0.00002 0.00000 3.14158 3.14075 0.00068 -0.00100 -3.14108 0.00014 3.14156 -3.14128 0.00014 -3.14158 0.00000 0.00000 3.14158 -0.00002 -3.14156 3.14151 -0.00003 0.00004 3.14154 -3.14145 0.00006 0.00000 -3.14159 -3.14158 0.00002 -0.00008 3.14150 -3.14150 0.00008 0.00000 3.14159 -3.14158 0.00001 -0.00001 -3.14159 -3.14152 0.00009 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000750 0.000110 0.003605 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.309956e-06 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 R36 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 11 4 7 12 5 10 22 5 11 6 8 13 9 14 10 15 11 16 17 13 23 24 18 25 20 26 19 27 21 28 19 29 30 21 31 32 1.2603 1.3926 1.4625 1.374 1.3758 1.4159 1.0223 1.3904 1.4979 1.4619 1.4438 1.4134 1.4203 1.3966 1.4437 1.4202 1.4886 1.4058 1.4049 1.4068 1.0907 1.0923 1.4229 1.0939 1.4055 1.0946 1.418 1.0942 1.4131 1.0938 1.416 1.0945 1.0938 1.4271 1.0938 1.0948 -DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 7 5 5 10 2 2 5 3 3 4 5 5 8 2 2 9 6 6 10 7 7 11 3 3 8 1 1 4 2 2 13 6 6 12 7 7 18 8 8 20 9 9 19 10 10 21 14 14 19 16 16 18 15 15 21 17 17 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 7 12 12 10 22 22 5 11 11 4 6 6 8 13 13 9 14 14 10 15 15 11 16 16 8 17 17 4 9 9 13 23 23 12 24 24 18 25 25 20 26 26 19 27 27 21 28 28 19 29 29 18 30 30 21 31 31 20 32 32 108.7593 122.9825 128.2582 108.8886 124.4002 126.7112 118.6185 109.5143 131.8672 130.3534 109.3563 120.2903 106.2362 118.3744 135.3894 108.5316 128.7073 122.7611 106.8543 133.4391 119.7066 108.6596 120.2982 131.0422 108.6646 129.1657 122.1697 124.3337 131.1311 104.5352 119.9649 117.3498 122.6854 119.7694 121.6929 118.5377 116.5669 123.2739 120.1593 118.384 121.1278 120.4882 118.0758 120.4135 121.5107 116.9305 122.098 120.9715 121.599 118.9184 119.4826 120.699 119.8683 119.4326 120.9085 119.934 119.1575 121.9007 119.0677 119.0316 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 7 12 12 4 4 12 12 4 4 7 7 10 10 22 22 5 5 22 22 2 2 11 11 2 2 5 5 3 3 4 4 5 5 13 13 5 5 8 8 2 2 14 14 2 2 9 9 6 6 15 15 6 6 10 10 7 7 16 16 7 7 11 11 3 3 8 8 2 2 23 23 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 14 14 29 29 15 15 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 4 4 4 4 7 7 7 7 12 12 12 12 5 5 5 5 10 10 10 10 5 5 5 5 11 11 11 11 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 5 11 5 11 9 14 9 14 13 23 13 23 4 6 4 6 8 17 8 17 3 6 3 6 1 9 1 9 8 13 8 13 10 15 10 15 12 24 12 24 11 16 11 16 18 25 18 25 3 17 3 17 20 26 20 26 1 4 1 4 19 27 19 27 21 28 21 28 6 24 6 24 19 29 19 29 21 31 21 31 18 30 18 30 20 32 20 32 16 30 16 30 17 32 17 -180.0053 -0.0118 -0.0033 -180.0098 -0.0036 180.0059 -180.0058 0.0038 0.0031 -180.0023 180.0055 0.0001 180.0023 0.0048 -0.0005 -179.998 -0.0049 -180.0006 -180.002 0.0023 180.0036 0.0009 0.0118 180.0091 -180.0205 0.0218 -0.0281 180.0141 -0.0028 179.9995 -180.0007 0.0017 -0.0002 180.0018 -180.0031 -0.0012 -0.0019 179.9977 -179.9987 0.001 0.0176 180.0142 180.0087 0.0053 -180.0107 -0.0085 0.0 180.0023 0.003 179.9991 180.0014 -0.0025 -180.0015 -0.0002 0.0006 180.0019 180.0226 -0.0238 0.0265 -180.0198 -0.0069 179.9991 -180.0113 -0.0053 -180.0022 -0.0016 0.0026 180.0032 -0.0003 -180.0 180.0054 0.0057 -0.0035 180.0002 -180.0057 -0.002 0.001 -179.9996 -180.0003 -0.0009 0.0036 180.0038 -180.0025 -0.0023 -0.0009 180.0004 -180.0015 -0.0002 0.0017 -179.9985 -180.002 -0.0021 -0.0009 -180.0022 179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13248 0.85914 0.97939 0.84891 1.34260 1.10074 0.94613 0.42027 0.18100 0.31809 1.15912 0.83092 0.84132 0.68596 1.02754 1.03814 1.07102 0.13706 0.02321 0.37864 1.15904 0.83112 0.82602 0.73062 0.97559 1.01971 1.16128 0.10563 0.19578 0.42828 1.17413 0.81375 0.75728 0.31979 0.94741 0.86417 0.85213 -0.04464 -0.08751 0.19033 1.17418 0.81368 0.76299 0.26278 0.94082 0.89658 0.82025 -0.06368 0.08687 0.17006 1.17427 0.81369 0.75867 0.42298 0.94078 0.92975 0.77481 -0.16099 -0.12405 0.22233 1.17423 0.81374 0.76288 0.27478 0.81062 0.97153 0.85313 -0.05730 -0.15126 0.20947 1.17419 0.81377 0.74873 0.42508 0.91928 0.92104 0.83453 -0.13223 -0.12406 0.21659 1.17419 0.81376 0.75266 0.40117 0.94537 0.91399 0.81970 -0.06343 -0.14301 0.22632 1.17428 0.81378 0.76655 0.28800 0.87405 0.93495 0.81230 -0.06434 -0.02581 0.19330 1.17440 0.81360 0.79189 0.25700 0.94076 0.89314 0.73346 0.12626 0.11029 0.15964 1.17426 0.81410 0.76316 0.47512 0.95249 0.88457 0.79552 0.06476 0.12235 0.19466 1.17432 0.81398 0.75032 0.59391 0.91571 0.96712 0.74979 0.05565 0.10577 0.20089 1.17428 0.81401 0.75106 0.54834 0.92484 0.96170 0.77157 0.01692 0.16783 0.21810 1.17437 0.81398 0.75465 0.56209 0.91758 0.96038 0.74024 0.04608 0.18908 0.21435 1.17435 0.81396 0.75832 0.57492 0.92562 0.98350 0.72194 0.04323 0.17970 0.18371 1.17429 0.81410 0.74730 0.55012 0.90459 0.95906 0.78775 0.01349 0.17849 0.22732 1.17442 0.81405 0.76218 0.54978 0.94115 0.93810 0.72438 0.05847 0.02800 0.21178 1.17440 0.81408 0.75972 0.54505 0.96219 0.91542 0.73424 0.13612 -0.03444 0.21894 1.17436 0.81410 0.75627 0.52877 0.94487 0.92754 0.75730 0.10196 0.00527 0.22549 1.17442 0.81406 0.76419 0.53677 0.95529 0.93459 0.71891 0.08883 -0.01785 0.21134 0.48395 0.14774 0.51267 0.21195 0.50970 0.21414 0.51687 0.21439 0.51702 0.22758 0.51224 0.18885 0.51455 0.21665 0.51349 0.21997 0.51396 0.21600 0.51471 0.22280 0.51452 0.22077 -0.5359 -3.5072 -0.0040 3.5480 -35.6629 -92.8829 -122.1288 8.3385 0.0052 -0.0080 47.8953 -9.3247 -38.5706 8.3385 0.0052 -0.0080 -21.8109 -38.8839 0.0312 13.3566 3.7848 -0.2533 -5.0831 5.9043 -0.0099 0.0346 -4949.6239 -1173.6716 -127.5277 41.4025 -0.0021 64.5593 -0.0564 0.0008 0.0245 -1176.6380 -1428.0236 -259.2545 -0.0745 0.0496 -8.8301 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 0 260.2053999999998 AuxInfo=1/0/N:20,19,21,18,15,16,17,14,13,12,8,6,9,10,7,5,4,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:32O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s5;s2;s6;s7;s3s8;s1s4s9;s2;s6s12;s7;s8;s9;s10;s14;s16s18;s15;s17s20;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.562088 0.000000 3.247953 3.721500 0.000000 2.441681 1.392630 2.510645 0.000000 3.136739 2.393227 1.375814 1.390403 0.000000 4.578606 2.795056 2.315839 2.473991 1.461858 0.000000 3.598748 1.462515 4.831930 2.321287 3.630895 4.245619 0.000000 5.333043 4.206895 2.323231 3.644238 2.324221 1.443843 5.636636 0.000000 2.504476 2.340240 4.644449 2.361964 3.737572 4.761502 1.420335 6.002800 0.000000 4.663232 4.612010 1.415853 3.637763 2.271280 2.319024 5.901302 1.443747 5.921828 0.000000 1.260330 2.361542 3.281655 1.497930 2.637624 3.928728 2.363492 4.961149 1.488571 4.635701 0.000000 4.819566 1.373963 4.168157 2.431144 2.807385 2.439534 2.552497 3.854083 3.677899 4.671204 3.681158 0.000000 5.244250 2.407826 3.628487 2.835182 2.469551 1.413428 3.807485 2.643500 4.713697 3.723812 4.310016 1.406783 0.000000 4.896159 2.577561 6.182540 3.680984 4.925064 5.320624 1.396556 6.755478 2.472750 7.176576 3.703470 3.186625 4.583669 0.000000 6.748909 5.412057 3.659769 5.014092 3.732563 2.630899 6.870076 1.420229 7.356372 2.476630 6.369552 4.799594 3.426800 7.884171 0.000000 3.242571 3.673326 5.911030 3.751289 5.108507 6.167208 2.451190 7.395517 1.405807 7.240044 2.634438 4.950140 6.075464 2.885562 8.757718 0.000000 5.634790 6.008799 2.547724 4.974976 3.642959 3.663917 7.269363 2.493592 7.188591 1.404895 5.823881 6.059750 5.037531 8.564979 2.895900 8.456484 0.000000 5.287894 3.809885 7.173127 4.677379 6.021072 6.602830 2.398478 8.015412 2.802648 8.292309 4.268109 4.586802 5.970413 1.422948 9.205680 2.462948 9.649564 0.000000 4.627153 4.233857 7.065055 4.710573 6.100950 6.959792 2.789843 8.292802 2.421444 8.324223 3.865397 5.304022 6.596304 2.478206 9.589848 1.417999 9.607216 1.416039 0.000000 7.440293 6.625160 4.201161 6.036016 4.670070 3.835942 8.062058 2.427024 8.397673 2.803905 7.265910 6.138921 4.794997 9.153923 1.405530 9.777703 2.482986 10.435041 10.713606 0.000000 6.963420 6.868982 3.767882 6.014670 4.629007 4.227015 8.228102 2.813867 8.321015 2.401885 7.031603 6.660779 5.445664 9.446141 2.464341 9.641623 1.413145 10.626519 10.716908 1.427141 0.000000 2.728598 4.217711 1.022272 2.861824 2.127702 3.299055 5.100822 3.313530 4.621352 2.186349 3.149291 4.903927 4.546735 6.492665 4.596247 5.744705 2.926689 7.322830 7.014556 4.969185 4.295383 0.000000 5.672568 2.110542 5.258772 3.391212 3.895939 3.446371 2.786451 4.809567 4.128535 5.725805 4.463712 1.090709 2.196793 2.907193 5.604319 5.229861 7.101465 4.321718 5.291385 6.985643 7.622721 5.981470 0.000000 6.334943 3.385241 4.508710 3.926806 3.478868 2.193917 4.698353 3.016360 5.722114 4.326076 5.396326 2.154187 1.092344 5.275003 3.343718 7.052560 5.509380 6.693774 7.458183 4.748054 5.651569 5.479242 2.517990 0.000000 5.794817 2.920124 6.641527 4.227696 5.305494 5.407244 2.196241 6.847638 3.477790 7.473825 4.556951 3.036018 4.421866 1.093948 7.835108 3.979307 8.878385 2.187607 3.464032 9.171837 9.624617 7.089451 2.398475 4.909813 0.000000 7.432720 5.585192 4.519201 5.454874 4.315070 2.980904 7.040886 2.195979 7.717117 3.478294 6.897414 4.725410 3.320589 7.903074 1.094558 9.121420 3.990422 9.281164 9.818544 2.175927 3.457776 5.504459 5.356902 2.891255 7.702317 0.000000 3.112296 4.514407 6.156378 4.305549 5.570215 6.778014 3.445506 7.893711 2.175113 7.545862 2.942620 5.850033 6.869030 3.979744 9.293318 1.094236 8.657544 3.461799 2.197729 10.208005 9.924248 5.808557 6.230174 7.891901 5.073531 9.758393 0.000000 5.574482 6.573415 2.885403 5.395709 4.182062 4.508249 7.716903 3.493707 7.438878 2.191645 5.995619 6.811582 5.915350 9.066109 3.989647 8.612616 1.093826 10.046003 9.852934 3.474803 2.187314 2.876272 7.883012 6.484108 9.487428 5.084129 8.675972 0.000000 6.378434 4.730407 8.213343 5.706128 7.021248 7.493523 3.392843 8.925591 3.897089 9.289328 5.360919 5.323790 6.729509 2.174618 10.057126 3.448615 10.661828 1.094509 2.174553 11.327911 11.593061 8.398417 4.867644 7.344755 2.501848 10.049199 4.361098 11.094095 0.000000 5.399048 5.326768 8.046455 5.753582 7.141219 8.041661 3.883440 9.360672 3.417370 9.339121 4.792734 6.389315 7.689231 3.459870 10.669958 2.179892 10.594015 2.173423 1.093794 11.776404 11.738312 7.921439 6.332088 8.542812 4.353384 10.910754 2.534677 10.784762 2.492202 0.000000 8.531364 7.566401 5.294514 7.065088 5.716912 4.773282 9.018841 3.424491 9.425788 3.897306 8.331043 6.961179 5.575140 10.052926 2.169411 10.814933 3.459883 11.368028 11.710574 1.093837 2.180446 6.057158 7.727094 5.348757 9.993984 2.506697 11.273563 4.360236 12.226241 12.782323 0.000000 7.798757 7.938566 4.692470 7.034954 5.659946 5.320167 9.278688 3.908467 9.308156 3.397811 7.974113 7.755168 6.537012 10.516011 3.444429 10.601350 2.167709 11.675376 11.717696 2.179881 1.094824 5.080138 8.716711 6.710318 10.713210 4.346840 10.824065 2.508027 12.654488 12.722878 2.491382 0.000000 0.9997914 0.1715364 0.1464155 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= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 9556 LenP2D= 31514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.99D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 221 221 221 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -875.600045310262 -875.619453606513 -0.019408296251 -875.754047512089 -0.134593905575 -874.614286570619 1.139760941470 -875.804301574360 -1.190015003741 -875.799608154492 0.004693419868 -875.877100075665 -0.077491921173 -875.889640252445 -0.012540176780 -875.890808379359 -0.001168126913 -875.891042091354 -0.000233711996 -875.891055091639 -0.000013000285 -875.891058406741 -0.000003315102 -875.891055872778 0.000002533963 -875.891056026509 -0.000000153731 -875.891056076793 -0.000000050284 -875.891056246664 -0.000000169871 -875.891056271579 -0.000000024915 -875.891056272732 -0.000000001152 -875.891056272814 -0.000000000083 -875.891056272841 -0.000000000026 -875.891056272874 -0.000000000033 -875.891056273 21 8.732638290159e+02 -5.007811162531e+03 1.763758824039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10823152e-01 -1.37985818e+00 -1.55535170e-03 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 8 7 7 6 6 6 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 0.025062512 0.075392812 0.000014737 -0.009350332 -0.012224736 0.000024154 -0.024756990 0.029328588 -0.000051990 0.018534062 0.027457383 -0.000016823 -0.001228776 0.030629525 0.000075849 0.014271402 -0.048349322 -0.000020713 -0.013379023 -0.004172069 -0.000017483 0.013781797 -0.031381967 -0.000009765 0.009749836 0.000227396 -0.000026783 0.016344075 0.014799411 0.000015518 -0.025299881 -0.039273050 0.000065844 0.014183296 -0.030294867 -0.000023463 0.006253776 0.001759339 -0.000008777 0.001947701 -0.012543701 -0.000025378 0.000500423 -0.009889957 -0.000027856 -0.010999780 0.007714596 -0.000024583 -0.006146651 0.009780612 0.000022682 -0.014286250 0.005520708 0.000000935 -0.013973914 -0.005874793 0.000010792 0.000160984 -0.023419753 0.000004805 0.005544284 0.017380506 0.000006672 -0.004905728 0.009079517 -0.000000444 -0.003304464 -0.004403629 0.000009530 0.000116534 -0.004539685 0.000006619 0.000187857 -0.008174868 0.000012157 0.000093751 -0.005981866 0.000006491 0.000755805 0.007253678 0.000002392 0.000527396 0.006356433 -0.000001957 -0.003700499 -0.002902253 -0.000003491 -0.004812146 0.000786752 -0.000008097 0.003845909 -0.002861350 -0.000005020 0.004283033 0.002820609 -0.000006553 0.075392812 0.014528927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -875.913562273660 -875.913612205540 -0.000049931880 -875.913587327226 0.000024878314 -875.913623007715 -0.000035680489 -875.913625848270 -0.000002840554 -875.913625886933 -0.000000038663 -875.913625954653 -0.000000067720 -875.913625956804 -0.000000002151 -875.913625956989 -0.000000000185 -875.913625957053 -0.000000000064 -875.913625957061 -0.000000000008 -875.913625957 11 8.716617634304e+02 -4.956192856808e+03 1.739113348555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.906015 -14.252907 -14.197486 -10.140597 -10.122201 -10.118020 -10.117893 -10.106923 -10.093497 -10.089400 -10.081682 -10.062379 -10.062357 -10.058803 -10.054553 -10.053740 -10.045527 -10.044481 -10.041654 -10.041340 -10.031972 -1.108609 -1.089522 -1.058404 -0.944163 -0.914426 -0.902010 -0.891520 -0.846855 -0.836818 -0.816595 -0.810265 -0.778589 -0.749683 -0.729888 -0.709390 -0.692646 -0.678627 -0.662352 -0.649473 -0.627552 -0.614174 -0.605464 -0.593013 -0.581208 -0.573754 -0.554749 -0.552100 -0.535534 -0.531313 -0.531127 -0.530954 -0.522445 -0.512498 -0.503010 -0.495723 -0.492678 -0.466744 -0.463838 -0.453198 -0.449790 -0.444091 -0.438261 -0.433265 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13258 0.85907 0.98355 0.86833 1.32419 1.07522 0.94934 0.42679 0.20879 0.33498 1.15923 0.83093 0.83496 0.74105 1.00087 1.01118 1.06739 0.16927 0.06025 0.38978 1.15909 0.83112 0.82421 0.75236 0.96518 1.01031 1.15336 0.13613 0.19088 0.43071 1.17426 0.81381 0.75425 0.38947 0.92919 0.83669 0.84259 -0.07101 -0.09184 0.20417 1.17427 0.81375 0.75965 0.33990 0.92634 0.87929 0.80618 -0.08644 0.08205 0.17731 1.17435 0.81375 0.75747 0.45516 0.92685 0.91073 0.76792 -0.15938 -0.12320 0.22442 1.17434 0.81379 0.76200 0.33203 0.79302 0.95315 0.84140 -0.06142 -0.15868 0.21295 1.17426 0.81382 0.74689 0.46551 0.91220 0.90204 0.82503 -0.13573 -0.12725 0.22168 1.17427 0.81385 0.74888 0.44930 0.92796 0.89667 0.81570 -0.07383 -0.16746 0.23403 1.17438 0.81383 0.76548 0.33286 0.85623 0.91408 0.80367 -0.06701 -0.04543 0.20125 1.17452 0.81368 0.78705 0.32874 0.91918 0.87015 0.71615 0.10662 0.09651 0.17002 1.17434 0.81412 0.76511 0.48816 0.94135 0.86779 0.78646 0.06186 0.11754 0.19961 1.17433 0.81401 0.74942 0.59385 0.90893 0.96234 0.75743 0.04453 0.09797 0.20835 1.17433 0.81405 0.75021 0.56866 0.90964 0.95252 0.76735 0.02249 0.15896 0.22418 1.17439 0.81401 0.75457 0.57034 0.91109 0.95560 0.74058 0.04515 0.17719 0.21675 1.17441 0.81399 0.75867 0.59282 0.91040 0.97496 0.71361 0.04304 0.17677 0.19074 1.17432 0.81411 0.74774 0.56549 0.89967 0.95483 0.78077 0.01920 0.16928 0.22888 1.17446 0.81408 0.76293 0.55582 0.93116 0.93489 0.71914 0.05768 0.02290 0.21514 1.17443 0.81411 0.75934 0.55094 0.95464 0.90969 0.73442 0.13319 -0.02958 0.22135 1.17441 0.81413 0.75671 0.54233 0.94185 0.91361 0.74933 0.10143 0.00787 0.22872 1.17447 0.81409 0.76432 0.55303 0.94830 0.92070 0.71102 0.09016 -0.01440 0.21614 0.47526 0.15126 0.50869 0.22001 0.50674 0.22077 0.51089 0.22527 0.51219 0.23053 0.50775 0.20056 0.50979 0.22045 0.51021 0.22740 0.51021 0.22221 0.51125 0.22993 0.51106 0.22994 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 O N N C C C 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 -0.162845 -0.264927 -0.453347 0.218427 0.127714 0.251922 0.337422 0.201553 0.180630 0.250645 0.017385 -0.216341 -0.311153 -0.342379 -0.359667 -0.349416 -0.354287 -0.188206 -0.222526 -0.230392 -0.177847 0.373481 0.271301 0.272493 0.263840 0.257289 0.291690 0.269754 0.262387 0.267576 0.258820 0.259003 1.00000 -1.18004108e-01 -1.43839623e+00 -4.83075962e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2999 -3.6560 -0.0012 3.6683 -30.8868 -92.4096 -123.4708 8.5273 -0.0009 -0.0005 51.3690 -10.1539 -41.2151 8.5273 -0.0009 -0.0005 -23.6467 -43.9520 0.1407 15.2625 2.2609 0.0425 -4.8887 5.4803 0.0449 -0.0079 -4947.1564 -1224.4973 -130.3035 49.8091 -0.0917 76.8527 0.0704 -0.0554 0.0582 -1198.9287 -1476.9216 -271.4851 -0.0110 -0.0342 -6.5296 0 -875.913626 7.078E-9 2.4E-4 38.191563,-7.5491701,-30.6423928,6.339803,-0.0007038,-0.0003925 C01 [X(C18H11N2O1)] -0.1213111 -1.4600385 0.0002555 @ 0.000121247 0.000553381 -0.000031553 -0.000172448 -0.000414301 -0.000007961 0.000345470 -0.000183011 -0.000008234 -0.000207479 0.000337484 -0.000037087 -0.000192068 -0.000028626 0.000006805 0.000123420 0.000101565 -0.000002846 0.000264611 -0.000248796 0.000009867 -0.000244937 0.000486179 -0.000004082 0.000624106 0.000685398 -0.000034266 -0.000177236 -0.000201606 0.000009755 -0.000369757 -0.001523997 0.000104230 -0.000450938 0.000623227 0.000007821 0.000098121 -0.000145268 -0.000001553 0.000094463 0.000100906 0.000002632 0.000084505 -0.000052761 -0.000001919 -0.000085439 -0.000089578 -0.000014799 0.000097660 -0.000024689 -0.000000495 -0.000089055 -0.000147129 0.000001939 0.000111075 0.000125208 0.000004192 0.000034111 0.000122463 0.000000749 0.000047130 -0.000062244 0.000001299 -0.000035233 -0.000063630 -0.000001177 0.000110145 -0.000026693 -0.000002048 -0.000036047 0.000030820 0.000000590 -0.000021679 0.000074450 -0.000000656 -0.000035559 0.000028290 0.000000874 -0.000007901 -0.000070703 0.000000092 0.000002644 -0.000052282 -0.000000891 0.000036358 0.000041406 -0.000001899 0.000029178 0.000003524 0.000001450 -0.000057637 0.000019751 0.000000034 -0.000040830 0.000001261 -0.000000862 260.2053999999998 AuxInfo=1/0/N:20,19,21,18,15,16,17,14,13,12,8,6,9,10,7,5,4,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:32O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s5;s2;s6;s7;s3s8;s1s4s9;s2;s6s12;s7;s8;s9;s10;s14;s16s18;s15;s17s20;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000073293 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H11N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 1 1 AuxInfo=1/0/N:20,19,21,18,15,16,17,14,13,12,8,6,9,10,7,5,4,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:32O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s5;s2;s6;s7;s3s8;s1s4s9;s2;s6s12;s7;s8;s9;s10;s14;s16s18;s15;s17s20;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24750.inp" -scrdir="/scratch/" chk=000073293-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 000073293 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 16 14 14 12 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 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 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| 0.001523 0.000240 0.004649 0.001614 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.394011e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1469.5040667141 232 548 232 70 70 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 32 32 32 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 0 260.2053999999998 AuxInfo=1/0/N:20,19,21,18,15,16,17,14,13,12,8,6,9,10,7,5,4,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:32O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s5;s2;s6;s7;s3s8;s1s4s9;s2;s6s12;s7;s8;s9;s10;s14;s16s18;s15;s17s20;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.562088 0.000000 3.247953 3.721499 0.000000 2.441681 1.392630 2.510644 0.000000 3.136738 2.393226 1.375814 1.390403 0.000000 4.578606 2.795056 2.315840 2.473992 1.461859 0.000000 3.598749 1.462516 4.831931 2.321287 3.630895 4.245620 0.000000 5.333043 4.206895 2.323232 3.644239 2.324222 1.443843 5.636637 0.000000 2.504477 2.340240 4.644448 2.361964 3.737572 4.761502 1.420335 6.002800 0.000000 4.663232 4.612010 1.415853 3.637764 2.271281 2.319025 5.901303 1.443748 5.921828 0.000000 1.260330 2.361542 3.281655 1.497930 2.637624 3.928728 2.363492 4.961149 1.488572 4.635701 0.000000 4.819567 1.373963 4.168157 2.431144 2.807385 2.439533 2.552497 3.854083 3.677899 4.671204 3.681158 0.000000 5.244251 2.407826 3.628487 2.835183 2.469551 1.413428 3.807486 2.643500 4.713698 3.723812 4.310017 1.406783 0.000000 4.896159 2.577562 6.182540 3.680984 4.925064 5.320624 1.396556 6.755478 2.472750 7.176576 3.703471 3.186626 4.583670 0.000000 6.748908 5.412057 3.659769 5.014092 3.732563 2.630899 6.870076 1.420229 7.356372 2.476630 6.369551 4.799593 3.426799 7.884171 0.000000 3.242572 3.673327 5.911030 3.751288 5.108507 6.167208 2.451190 7.395518 1.405807 7.240044 2.634438 4.950140 6.075465 2.885562 8.757717 0.000000 5.634789 6.008799 2.547724 4.974976 3.642959 3.663918 7.269363 2.493592 7.188591 1.404895 5.823881 6.059749 5.037531 8.564979 2.895900 8.456484 0.000000 5.287895 3.809886 7.173127 4.677379 6.021072 6.602830 2.398477 8.015412 2.802648 8.292309 4.268110 4.586803 5.970414 1.422948 9.205680 2.462948 9.649565 0.000000 4.627153 4.233857 7.065055 4.710573 6.100949 6.959792 2.789842 8.292802 2.421443 8.324224 3.865398 5.304023 6.596304 2.478205 9.589848 1.417999 9.607216 1.416040 0.000000 7.440293 6.625160 4.201162 6.036017 4.670071 3.835942 8.062059 2.427025 8.397674 2.803905 7.265911 6.138921 4.794997 9.153924 1.405531 9.777703 2.482986 10.435041 10.713606 0.000000 6.963419 6.868981 3.767882 6.014670 4.629007 4.227016 8.228102 2.813867 8.321015 2.401884 7.031602 6.660779 5.445664 9.446141 2.464341 9.641622 1.413145 10.626519 10.716908 1.427142 0.000000 2.728598 4.217711 1.022272 2.861824 2.127703 3.299056 5.100823 3.313530 4.621352 2.186350 3.149291 4.903927 4.546735 6.492666 4.596247 5.744706 2.926689 7.322831 7.014556 4.969186 4.295382 0.000000 5.672568 2.110542 5.258771 3.391211 3.895938 3.446370 2.786451 4.809566 4.128535 5.725805 4.463712 1.090708 2.196793 2.907193 5.604318 5.229861 7.101465 4.321718 5.291385 6.985643 7.622721 5.981470 0.000000 6.334943 3.385241 4.508711 3.926807 3.478869 2.193917 4.698353 3.016360 5.722114 4.326076 5.396326 2.154186 1.092344 5.275003 3.343719 7.052560 5.509381 6.693774 7.458182 4.748054 5.651570 5.479242 2.517989 0.000000 5.794818 2.920125 6.641527 4.227697 5.305494 5.407244 2.196242 6.847639 3.477790 7.473826 4.556952 3.036019 4.421867 1.093948 7.835108 3.979308 8.878386 2.187607 3.464032 9.171837 9.624617 7.089452 2.398476 4.909813 0.000000 7.432720 5.585191 4.519202 5.454875 4.315070 2.980904 7.040887 2.195979 7.717117 3.478294 6.897414 4.725409 3.320588 7.903074 1.094559 9.121420 3.990423 9.281164 9.818544 2.175927 3.457776 5.504460 5.356902 2.891255 7.702317 0.000000 3.112296 4.514407 6.156377 4.305548 5.570215 6.778014 3.445506 7.893711 2.175113 7.545862 2.942621 5.850033 6.869031 3.979743 9.293318 1.094235 8.657545 3.461799 2.197728 10.208006 9.924248 5.808557 6.230174 7.891900 5.073530 9.758394 0.000000 5.574482 6.573414 2.885403 5.395710 4.182062 4.508249 7.716903 3.493708 7.438878 2.191645 5.995619 6.811582 5.915350 9.066110 3.989647 8.612616 1.093826 10.046004 9.852934 3.474804 2.187314 2.876272 7.883012 6.484109 9.487429 5.084130 8.675972 0.000000 6.378435 4.730408 8.213343 5.706128 7.021248 7.493523 3.392843 8.925591 3.897089 9.289328 5.360920 5.323791 6.729510 2.174618 10.057126 3.448616 10.661828 1.094509 2.174553 11.327911 11.593061 8.398418 4.867644 7.344755 2.501848 10.049199 4.361098 11.094095 0.000000 5.399048 5.326768 8.046455 5.753582 7.141218 8.041661 3.883439 9.360672 3.417370 9.339121 4.792734 6.389315 7.689232 3.459870 10.669957 2.179892 10.594015 2.173423 1.093794 11.776404 11.738311 7.921439 6.332087 8.542811 4.353383 10.910754 2.534677 10.784762 2.492202 0.000000 8.531363 7.566400 5.294514 7.065088 5.716912 4.773281 9.018841 3.424490 9.425788 3.897305 8.331042 6.961178 5.575139 10.052926 2.169411 10.814933 3.459883 11.368028 11.710573 1.093836 2.180446 6.057158 7.727093 5.348758 9.993984 2.506697 11.273563 4.360236 12.226241 12.782322 0.000000 7.798756 7.938565 4.692470 7.034954 5.659947 5.320167 9.278688 3.908467 9.308156 3.397810 7.974113 7.755168 6.537012 10.516011 3.444429 10.601350 2.167708 11.675376 11.717695 2.179881 1.094824 5.080137 8.716711 6.710319 10.713210 4.346840 10.824065 2.508026 12.654488 12.722878 2.491382 0.000000 C18H11N2O(1+) 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 0 260.2053999999998 AuxInfo=1/0/N:20,19,21,18,15,16,17,14,13,12,8,6,9,10,7,5,4,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:32O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2;s3s4;s5;s2;s6;s7;s3s8;s1s4s9;s2;s6s12;s7;s8;s9;s10;s14;s16s18;s15;s17s20;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9997913 0.1715364 0.1464155 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= 11026 NPrTT= 57765 LenC2= 9556 LenP2D= 31514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.99D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 221 221 221 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -875.624354686666 -875.634228430929 -0.009873744263 -875.784913223811 -0.150684792882 -874.717644112162 1.067269111650 -875.823411177851 -1.105767065690 -875.845809010327 -0.022397832476 -875.892313266010 -0.046504255683 -875.912182878978 -0.019869612968 -875.913341175124 -0.001158296146 -875.913574222579 -0.000233047454 -875.913593740160 -0.000019517581 -875.913597243563 -0.000003503403 -875.913626334819 -0.000029091256 -875.913626565190 -0.000000230371 -875.913626533313 0.000000031877 -875.913626691793 -0.000000158480 -875.913626700253 -0.000000008460 -875.913626700557 -0.000000000303 -875.913626700714 -0.000000000157 -875.913626700731 -0.000000000017 -875.913626700723 0.000000000008 -875.913626701 21 8.716617593824e+02 -4.956192749529e+03 1.739113296732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604152. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.15D-14 1.01D-09 XBig12= 2.29D+03 3.56D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.15D-14 1.01D-09 XBig12= 2.92D+02 1.84D+00. 96 vectors produced by pass 2 Test12= 1.15D-14 1.01D-09 XBig12= 2.11D+00 1.49D-01. 96 vectors produced by pass 3 Test12= 1.15D-14 1.01D-09 XBig12= 8.51D-04 2.65D-03. 83 vectors produced by pass 4 Test12= 1.15D-14 1.01D-09 XBig12= 1.52D-07 3.13D-05. 20 vectors produced by pass 5 Test12= 1.15D-14 1.01D-09 XBig12= 2.59D-11 3.83D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.01D-09 XBig12= 3.36D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 489 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.486 9.836 216.803 0.002 -0.012 74.296 1001.435 42.351 591.586 0.008 -0.035 112.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2608.800S Wed Jun 7 06:06:03 2017 -18.90601 -14.25291 -14.19749 -10.14060 -10.12220 -10.11802 -10.11789 -10.10692 -10.09350 -10.08940 -10.08168 -10.06238 -10.06236 -10.05880 -10.05455 -10.05374 -10.04553 -10.04448 -10.04165 -10.04134 -10.03197 -1.10861 -1.08952 -1.05840 -0.94416 -0.91443 -0.90201 -0.89152 -0.84686 -0.83682 -0.81659 -0.81026 -0.77859 -0.74968 -0.72989 -0.70939 -0.69265 -0.67863 -0.66235 -0.64947 -0.62755 -0.61417 -0.60546 -0.59301 -0.58121 -0.57375 -0.55475 -0.55210 -0.53553 -0.53131 -0.53113 -0.53095 -0.52244 -0.51250 -0.50301 -0.49572 -0.49268 -0.46674 -0.46384 -0.45320 -0.44979 -0.44409 -0.43826 -0.43326 -0.39139 -0.37708 -0.37428 -0.35541 -0.35044 -0.33683 -0.27837 -0.22004 -0.19650 -0.17397 -0.15800 -0.15051 -0.12400 -0.07498 -0.05884 -0.05374 -0.05370 -0.03325 -0.02605 -0.02370 -0.01609 -0.01396 -0.00481 0.00384 0.00785 0.01930 0.02491 0.02618 0.02931 0.04577 0.05538 0.05749 0.06314 0.07319 0.07531 0.08591 0.09659 0.10030 0.10193 0.11068 0.11433 0.11545 0.12234 0.13427 0.14081 0.14817 0.15991 0.16097 0.16277 0.16603 0.17383 0.17982 0.18869 0.19127 0.19748 0.21051 0.21571 0.21763 0.22298 0.22747 0.23102 0.23502 0.23915 0.24164 0.24430 0.24929 0.25220 0.25496 0.26074 0.26982 0.27010 0.27927 0.28276 0.29249 0.29336 0.30440 0.30578 0.31217 0.31534 0.31634 0.33574 0.35197 0.35296 0.37669 0.38687 0.39339 0.39443 0.41443 0.42079 0.43253 0.44931 0.46260 0.47262 0.47426 0.47468 0.48670 0.49228 0.49480 0.50460 0.52263 0.54542 0.54668 0.57206 0.57927 0.61480 0.63071 0.63372 0.65679 0.66090 0.67467 0.70495 0.72225 0.73789 0.75948 0.78397 0.79479 0.80536 0.81860 0.82288 0.83283 0.83908 0.84886 0.87011 0.88607 0.89716 0.91216 0.93236 0.95463 0.96715 1.00498 1.01685 1.02867 1.04001 1.05316 1.05978 1.06572 1.10235 1.11658 1.12645 1.16515 1.18359 1.25866 1.32852 1.33758 1.36186 1.39956 1.57295 22.10198 22.27011 22.30859 22.35998 22.37373 22.40048 22.43986 22.44117 22.46387 22.49190 22.52883 22.53867 22.54379 22.56375 22.59209 22.61248 22.63973 22.65537 31.32964 31.37810 41.40656 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 O N N C C C 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 -0.162846 -0.264929 -0.453347 0.218430 0.127711 0.251924 0.337416 0.201555 0.180628 0.250644 0.017388 -0.216339 -0.311152 -0.342376 -0.359667 -0.349416 -0.354288 -0.188206 -0.222525 -0.230393 -0.177847 0.373480 0.271301 0.272493 0.263840 0.257289 0.291690 0.269755 0.262387 0.267576 0.258820 0.259002 1.00000 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 O N N C C C C C C C C C C C C C C C C C C -0.162846 -0.264929 -0.079867 0.218430 0.127711 0.251924 0.337416 0.201555 0.180628 0.250644 0.017388 0.054962 -0.038659 -0.078536 -0.102378 -0.057726 -0.084533 0.074182 0.045051 0.028427 0.081155 1.00000 -1.23399800e-01 -1.45986446e+00 2.55506890e-04 4.68485712e+02 9.83606239e+00 2.16803165e+02 2.05120689e-03 -1.16365752e-02 7.42958564e+01 -4.5490 -0.0010 -0.0002 0.0007 1.6532 7.9065 46.3548 87.2859 104.5722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.3478 87.2852 104.5716 122.9609 145.4514 172.5627 232.9238 248.5024 251.7510 302.4295 313.8735 338.5512 410.9345 431.6205 461.5024 478.0402 497.9524 513.6217 538.4597 556.2249 559.6480 593.9808 615.8241 639.7300 645.7445 666.6311 692.7040 699.5569 732.9265 743.1412 761.2349 768.2286 784.0710 793.6132 808.0885 830.0420 847.5842 879.7035 893.3741 914.6965 942.2232 949.3086 966.4567 974.5658 1004.2447 1011.8230 1013.8519 1017.8094 1056.8441 1076.6580 1107.4859 1125.6096 1172.3892 1178.6047 1183.1154 1190.4044 1216.1166 1222.9761 1237.4470 1292.9987 1316.2712 1328.9708 1349.1725 1374.8548 1406.4524 1411.0191 1427.5287 1442.6272 1451.2712 1460.3423 1483.9789 1513.2563 1563.0534 1589.1081 1599.0400 1612.0012 1626.9183 1631.0227 1677.9960 3151.8828 3155.7295 3157.4307 3164.2604 3170.1078 3172.4994 3183.9746 3184.4618 3186.8088 3211.5469 3560.8204 5.9466 4.7508 5.8794 5.5709 4.5366 5.2563 8.0672 5.2002 5.3784 8.1553 4.5552 4.4515 3.4938 3.4276 6.9155 4.2722 5.1844 3.3641 6.9721 3.3389 7.0323 7.0160 4.1284 6.4315 7.2086 1.2125 3.8227 6.6600 6.4144 4.1077 2.1348 1.7038 1.6967 6.5405 3.2649 1.5926 5.3888 1.4618 1.4256 5.7712 7.4369 1.3796 1.3858 1.4042 1.3604 1.3697 2.1826 2.1892 3.9896 3.1462 2.0058 1.7835 1.9025 1.2570 1.2164 2.1156 2.3115 2.5533 1.5291 1.5360 2.3800 2.3864 2.2789 3.7842 4.8157 5.6331 2.8993 2.5779 2.4166 2.6447 3.2794 4.5747 6.6020 7.1379 7.3296 8.2397 8.1925 7.7602 10.3965 1.0878 1.0887 1.0909 1.0912 1.0961 1.0958 1.0989 1.0931 1.1005 1.0973 1.0819 0.0075 0.0213 0.0379 0.0496 0.0565 0.0922 0.2579 0.1892 0.2008 0.4395 0.2644 0.3006 0.3476 0.3762 0.8678 0.5752 0.7574 0.5229 1.1910 0.6086 1.2977 1.4584 0.9225 1.5508 1.7710 0.3175 1.0807 1.9203 2.0301 1.3366 0.7289 0.5924 0.6146 2.4271 1.2561 0.6465 2.2809 0.6665 0.6704 2.8449 3.8900 0.7325 0.7626 0.7858 0.8083 0.8262 1.3218 1.3362 2.6255 2.1487 1.4495 1.3313 1.5407 1.0288 1.0032 1.7664 2.0142 2.2500 1.3796 1.5130 2.4295 2.4833 2.4441 4.2145 5.6126 6.6078 3.4811 3.1610 2.9989 3.3230 4.2550 6.1721 9.5033 10.6200 11.0420 12.6151 12.7761 12.1631 17.2473 6.3673 6.3880 6.4075 6.4372 6.4900 6.4982 6.5636 6.5308 6.5850 6.6682 8.0826 1.1902 1.3398 1.9341 0.0107 2.1858 0.1883 2.4722 0.3850 4.1245 5.0171 2.5324 0.0000 0.6485 16.0565 0.1108 0.6795 4.6289 1.2093 2.7506 7.4257 2.6015 1.1852 0.1564 1.3817 13.5690 77.6828 20.5856 1.5028 2.3004 1.3197 39.9991 35.3713 159.9085 0.8700 0.4938 19.0900 16.6828 2.7200 0.2705 2.9634 56.4975 1.1437 2.2739 2.3183 0.4483 0.0006 0.9151 0.4303 0.4025 50.7532 18.9515 47.8972 7.0177 20.4673 47.5039 174.3199 3.9971 20.0767 29.2545 44.0114 18.0413 31.5229 16.4093 28.8953 7.2768 2.2475 30.4633 40.2855 77.7880 17.7563 2.3953 219.6320 7.3266 18.8907 96.0970 84.5696 109.5012 231.6990 21.6262 0.2987 1.1852 0.5682 1.4713 3.2826 0.3433 8.7721 1.4814 4.9110 1.5407 99.3312 8 7 7 6 6 6 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 0.00 0.00 0.13 0.00 0.00 0.14 0.00 0.00 0.12 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 -0.22 0.00 0.00 -0.25 0.00 0.00 -0.22 0.00 0.00 -0.23 0.00 0.00 0.13 0.00 0.00 0.15 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.32 0.00 0.00 -0.37 0.00 0.00 -0.32 0.00 0.00 -0.33 0.00 0.00 0.20 0.00 0.00 -0.04 0.00 0.00 -0.19 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.09 0.00 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