Gaussian 09 GINC-KIMIK2035 CBGUSER 000004463 EM64L-G09RevD.01 14-Apr-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 252.18669999999986 0 1 AuxInfo=1/0/N:19,20,15,7,8,16,18,17,13,6,12,11,10,9,14,5,4,3,2,1/E:(4,5)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:34O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6s7;s2s4;s2s5;s3s9;s10;s11;s1s3s12;s12;s13;s4s16;s5;s13;s15s18;s6;s7;s7;s8;s8;s3;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1591.inp" -scrdir="/scratch/" chk=000004463.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 000004463 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R37 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 13 13 15 15 16 16 17 18 18 19 19 19 20 14 6 9 10 11 14 26 9 17 10 18 7 8 21 8 22 23 24 25 11 12 13 14 15 16 19 20 27 17 28 29 20 30 31 32 33 34 1.2339 1.499 1.4218 1.4191 1.4012 1.3718 1.0157 1.3688 1.3498 1.3685 1.3498 1.4825 1.4827 1.0861 1.5006 1.0829 1.0831 1.0831 1.0832 1.3931 1.3915 1.4075 1.4742 1.4086 1.3846 1.4996 1.3852 1.0882 1.3725 1.0839 1.0845 1.3725 1.0845 1.0961 1.095 1.0954 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 6 6 9 11 11 14 9 10 2 2 2 7 8 6 6 8 8 22 6 6 7 7 24 2 2 4 2 2 5 3 3 9 10 10 14 11 11 16 1 1 3 12 12 20 13 13 17 4 4 16 5 5 20 13 13 13 31 31 32 15 15 18 2 2 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 9 10 10 14 26 26 17 18 7 8 21 21 21 22 23 22 23 23 24 25 24 25 25 4 11 11 5 12 12 9 13 13 14 15 15 16 19 19 3 12 12 20 27 27 17 28 28 16 29 29 20 30 30 31 32 33 32 33 33 18 34 34 115.8966 115.7236 125.2323 131.8063 115.9205 112.2684 120.0723 119.9619 120.1448 120.1674 112.3561 117.8644 116.5493 117.9116 118.879 117.7976 117.5504 114.3961 119.6992 117.9286 117.0386 117.6972 114.2244 117.2455 123.0349 119.6734 117.2499 122.9584 119.7888 126.0131 115.1261 118.6436 125.755 118.6992 115.4037 121.2094 122.3474 116.4378 120.3237 117.8633 121.6161 121.0266 121.0439 117.9294 116.9026 122.6327 120.463 123.4818 115.2885 121.2287 123.4936 115.2907 121.2157 111.9561 110.5207 110.8306 107.107 106.4387 109.8394 117.0019 121.3907 121.6037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 6 6 10 10 6 6 9 9 14 14 26 26 11 11 26 26 17 17 9 9 18 18 10 10 2 2 21 21 2 2 21 21 22 22 23 23 2 2 4 4 2 2 5 5 3 3 9 9 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 12 12 27 27 13 13 28 28 5 5 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 9 9 17 17 10 10 18 18 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 17 17 17 17 20 20 20 20 7 8 21 7 8 21 4 11 4 11 5 12 5 12 9 13 9 13 1 12 1 12 2 11 16 29 2 12 20 30 22 23 22 23 24 25 24 25 24 25 24 25 3 13 3 13 14 15 14 15 16 19 16 19 1 3 1 3 20 27 20 27 17 28 17 28 31 32 33 31 32 33 18 34 18 34 4 29 4 29 15 34 15 34 -73.1848 -144.8295 72.2255 125.7771 54.1324 -88.8127 -19.6327 157.8838 139.3662 -43.1173 23.9238 -155.4552 -135.1072 45.5138 17.9139 -167.547 -161.2042 13.3348 -169.8016 15.4067 9.3413 -165.4503 178.1806 0.5768 -0.9055 179.451 178.7941 -1.8063 0.5746 -179.3742 142.5273 -3.1601 -1.0395 -146.7269 4.1259 -142.6977 145.5916 -1.232 -142.0786 -0.0611 1.2113 143.2288 -2.5515 -176.9173 174.9072 0.5414 5.6285 -178.9174 -173.7355 1.7187 -176.3723 4.5059 -1.4044 179.4739 146.5282 -38.5568 -29.0578 145.8571 -0.4273 179.6831 175.4896 -4.4 1.1038 -179.3547 -179.7248 -0.1833 171.9214 -68.7681 53.2464 -7.2397 112.0708 -125.9147 -0.7594 179.9377 179.1336 -0.1693 0.0557 179.6788 -179.4964 0.1267 0.7104 -179.9882 -179.3437 -0.0423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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= 11026 NPrTT= 57078 LenC2= 10052 LenP2D= 33172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.47D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00392 0.00645 0.00742 0.01054 0.01598 0.01615 0.01710 0.01748 0.01864 0.02010 0.02049 0.02102 0.02127 0.02168 0.02193 0.02308 0.02339 0.02364 0.02378 0.02404 0.02428 0.02491 0.02536 0.02624 0.03201 0.03227 0.03849 0.04113 0.04453 0.07035 0.07210 0.09788 0.10707 0.10871 0.15071 0.15775 0.15940 0.15992 0.16000 0.16002 0.16005 0.16039 0.16101 0.16296 0.16557 0.17317 0.19872 0.21321 0.22025 0.22520 0.23241 0.23617 0.24354 0.24554 0.24634 0.24992 0.25114 0.26564 0.26859 0.27479 0.30831 0.31770 0.32682 0.33283 0.34148 0.34217 0.34237 0.34752 0.35025 0.35322 0.35457 0.35523 0.35562 0.35608 0.35619 0.35625 0.35658 0.36002 0.39621 0.40756 0.42327 0.42904 0.43014 0.44080 0.44906 0.45115 0.47060 0.48052 0.49304 0.49783 0.50738 0.51647 0.52088 0.54112 0.55093 0.87603 RFO step: Lambda=-1.12641654D-07. 1 2 0.00034690 0.00000012 0.00000074 0.00000073 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 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.40280 2.76930 2.70809 2.68960 2.68625 2.63820 1.93799 2.57068 2.57065 2.58668 2.56713 2.88593 2.88532 2.06441 2.91011 2.06588 2.06749 2.06723 2.06570 2.69565 2.70609 2.69466 2.82735 2.67846 2.67488 2.86544 2.66023 2.06810 2.66230 2.06836 2.07004 2.67065 2.07193 2.08258 2.09592 2.08987 2.06588 2.02829 2.03893 2.09981 2.27755 2.03378 1.95152 2.07024 2.07562 2.04745 2.04971 2.01036 2.05560 2.05507 2.04825 2.05427 2.08107 2.04664 2.00209 2.05279 2.04820 2.04666 2.08162 2.00249 2.02386 2.12440 2.13443 2.01096 2.14620 2.12511 2.13812 2.06772 2.07478 2.19528 2.05601 2.02331 2.05802 2.11052 2.11438 2.07277 2.11497 2.09542 2.10258 2.05434 2.12530 2.08321 2.10011 2.09986 2.14533 2.02294 2.11491 2.15464 2.01641 2.11213 1.93158 1.95630 1.94792 1.86533 1.88554 1.87340 2.05122 2.12372 2.10790 -1.19519 -2.40292 1.34127 2.44284 1.23511 -1.30388 -0.41550 2.69299 2.21129 -0.96340 0.33069 -2.76543 -2.29309 0.89397 0.76079 -2.45863 -2.61647 0.44730 2.92339 -0.21028 0.00877 -3.12491 3.10289 -0.00540 0.02328 -3.11951 -3.13282 -0.03610 -0.00422 3.13985 2.49137 -0.01216 -0.02923 -2.53276 0.00765 -2.49425 2.53107 0.02917 -2.54693 0.00015 -0.00167 2.54541 -0.05925 -3.12271 3.04715 -0.01632 0.13816 3.13310 -2.95505 0.03989 -3.04640 0.07073 0.02024 3.13737 2.61217 -0.53753 -0.38519 2.74829 -0.00387 -3.09913 3.00553 -0.08974 -0.00382 3.13528 -3.12090 0.01820 3.01083 -1.19182 0.91027 -0.15602 1.92452 -2.25657 -0.03308 3.13690 3.06027 -0.05294 -0.01869 3.12415 3.12540 -0.01494 0.03864 -3.13107 -3.10556 0.00792 0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00008 -0.00001 0.00001 -0.00004 0.00005 -0.00007 -0.00002 0.00004 -0.00002 -0.00007 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00005 0.00000 -0.00005 0.00003 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 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0.00009 0.00044 0.00056 -0.00029 -0.00015 -0.00078 -0.00064 0.00047 0.00005 -0.00028 0.00012 -0.00022 -0.00013 -0.00017 0.00015 -0.00008 0.00003 -0.00056 -0.00046 -0.00002 0.00022 0.00003 0.00026 -0.00022 0.00008 -0.00013 0.00018 -0.00021 -0.00033 0.00023 0.00010 0.00036 0.00032 0.00027 0.00023 -0.00017 -0.00005 -0.00004 0.00008 0.00034 0.00019 0.00038 0.00023 -0.00005 -0.00035 -0.00009 -0.00040 -0.00017 -0.00013 -0.00028 -0.00024 -0.00067 -0.00064 -0.00072 -0.00055 -0.00052 -0.00060 -0.00022 -0.00022 0.00009 0.00008 0.00034 -0.00008 0.00030 -0.00012 0.00034 0.00035 0.00001 0.00001 2.40284 2.76923 2.70804 2.68949 2.68613 2.63805 1.93797 2.57071 2.57057 2.58684 2.56700 2.88598 2.88551 2.06435 2.90984 2.06585 2.06747 2.06721 2.06566 2.69552 2.70605 2.69469 2.82722 2.67855 2.67485 2.86540 2.66011 2.06809 2.66229 2.06833 2.07003 2.67063 2.07194 2.08254 2.09590 2.08986 2.06585 2.02823 2.03907 2.10012 2.27758 2.03392 1.95143 2.07021 2.07574 2.04754 2.04975 2.01065 2.05547 2.05472 2.04818 2.05415 2.08112 2.04654 2.00218 2.05262 2.04813 2.04663 2.08174 2.00256 2.02376 2.12450 2.13444 2.01090 2.14643 2.12494 2.13820 2.06765 2.07478 2.19522 2.05603 2.02335 2.05804 2.11052 2.11436 2.07273 2.11488 2.09554 2.10264 2.05422 2.12537 2.08315 2.10013 2.09990 2.14540 2.02285 2.11494 2.15464 2.01640 2.11214 1.93169 1.95629 1.94786 1.86530 1.88555 1.87338 2.05118 2.12381 2.10784 -1.19495 -2.40254 1.34183 2.44222 1.23462 -1.30419 -0.41596 2.69295 2.21168 -0.96260 0.33064 -2.76557 -2.29393 0.89304 0.76075 -2.45854 -2.61603 0.44786 2.92310 -0.21043 0.00799 -3.12555 3.10335 -0.00535 0.02300 -3.11939 -3.13305 -0.03622 -0.00439 3.14000 2.49129 -0.01213 -0.02979 -2.53321 0.00763 -2.49403 2.53109 0.02943 -2.54715 0.00022 -0.00180 2.54558 -0.05945 -3.12304 3.04737 -0.01621 0.13853 3.13343 -2.95478 0.04012 -3.04657 0.07068 0.02020 3.13745 2.61251 -0.53734 -0.38482 2.74852 -0.00391 -3.09948 3.00543 -0.09013 -0.00399 3.13515 -3.12118 0.01795 3.01015 -1.19246 0.90956 -0.15657 1.92401 -2.25717 -0.03330 3.13667 3.06036 -0.05286 -0.01836 3.12407 3.12569 -0.01506 0.03898 -3.13072 -3.10555 0.00793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000018 0.001739 0.000347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.469015e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 13 13 15 15 16 16 17 18 18 19 19 19 20 14 6 9 10 11 14 26 9 17 10 18 7 8 21 8 22 23 24 25 11 12 13 14 15 16 19 20 27 17 28 29 20 30 31 32 33 34 1.2715 1.4655 1.4331 1.4233 1.4215 1.3961 1.0255 1.3603 1.3603 1.3688 1.3585 1.5272 1.5268 1.0924 1.54 1.0932 1.0941 1.0939 1.0931 1.4265 1.432 1.426 1.4962 1.4174 1.4155 1.5163 1.4077 1.0944 1.4088 1.0945 1.0954 1.4132 1.0964 1.1021 1.1091 1.1059 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 6 6 9 11 11 14 9 10 2 2 2 7 8 6 6 8 8 22 6 6 7 7 24 2 2 4 2 2 5 3 3 9 10 10 14 11 11 16 1 1 3 12 12 20 13 13 17 4 4 16 5 5 20 13 13 13 31 31 32 15 15 18 2 2 2 3 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 9 10 10 14 26 26 17 18 7 8 21 21 21 22 23 22 23 23 24 25 24 25 25 4 11 11 5 12 12 9 13 13 14 15 15 16 19 19 3 12 12 20 27 27 17 28 28 16 29 29 20 30 30 31 32 33 32 33 33 18 34 34 116.2125 116.8219 120.3105 130.4941 116.5268 111.8137 118.6162 118.9243 117.3105 117.4398 115.1853 117.7774 117.747 117.3559 117.7007 119.2367 117.264 114.7114 117.616 117.3534 117.2651 119.2682 114.734 115.9589 121.7191 122.2936 115.2194 122.9682 121.7596 122.505 118.4717 118.8764 125.7805 117.8005 115.9272 117.9159 120.9236 121.1453 118.7612 121.1786 120.0586 120.4692 117.7051 121.7705 119.3594 120.3273 120.3132 122.9186 115.9061 121.1752 123.4519 115.5317 121.0163 110.6713 112.0878 111.6078 106.8756 108.0334 107.3378 117.5261 121.68 120.7737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 9 9 9 10 10 10 6 6 10 10 6 6 9 9 14 14 26 26 11 11 26 26 17 17 9 9 18 18 10 10 2 2 21 21 2 2 21 21 22 22 23 23 2 2 4 4 2 2 5 5 3 3 9 9 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 12 12 27 27 13 13 28 28 5 5 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 9 9 17 17 10 10 18 18 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 17 17 17 17 20 20 20 7 8 21 7 8 21 4 11 4 11 5 12 5 12 9 13 9 13 1 12 1 12 2 11 16 29 2 12 20 30 22 23 22 23 24 25 24 25 24 25 24 25 3 13 3 13 14 15 14 15 16 19 16 19 1 3 1 3 20 27 20 27 17 28 17 28 31 32 33 31 32 33 18 34 18 34 4 29 4 29 15 34 15 -68.4792 -137.6774 76.8491 139.9647 70.7665 -74.707 -23.8066 154.2972 126.6976 -55.1986 18.9472 -158.4476 -131.3845 51.2207 43.5901 -140.8691 -149.9126 25.6282 167.498 -12.0484 0.5022 -179.0442 177.7824 -0.3095 1.3337 -178.7346 -179.4975 -2.0681 -0.2418 179.9 142.745 -0.6966 -1.6748 -145.1164 0.4383 -142.9099 145.0195 1.6713 -145.9283 0.0083 -0.0957 145.841 -3.3945 -178.918 174.5886 -0.9349 7.9162 179.5136 -169.3118 2.2857 -174.5461 4.0525 1.1595 179.7582 149.6666 -30.7982 -22.0699 157.4654 -0.2215 -177.567 172.2041 -5.1415 -0.2188 179.6381 -178.8142 1.0427 172.5076 -68.2862 52.1548 -8.9392 110.267 -129.292 -1.8951 179.731 175.3405 -3.0334 -1.0711 179.0007 179.072 -0.8562 2.2136 -179.397 -177.9357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18669999999986 AuxInfo=1/0/N:19,20,15,7,8,16,18,17,13,6,12,11,10,9,14,5,4,3,2,1/E:(4,5)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:34O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6s7;s2s4;s2s5;s3s9;s10;s11;s1s3s12;s12;s13;s4s16;s5;s13;s15s18;s6;s7;s7;s8;s8;s3;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.163175 0.000000 2.261297 2.993081 0.000000 5.693057 2.382670 3.709812 0.000000 4.651835 2.380166 4.445970 4.457431 0.000000 5.487101 1.499025 4.420594 2.741392 2.751470 0.000000 6.070884 2.583996 5.032333 3.317746 4.042701 1.482528 0.000000 5.845647 2.584449 5.268719 4.154415 3.060151 1.482714 1.500600 0.000000 4.343581 1.421841 2.489869 1.368775 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1.13245 0.85923 0.96900 0.85644 1.29436 1.06236 1.04691 0.41984 0.27938 0.31701 1.15914 0.83106 0.81135 0.75511 0.93897 0.96339 1.18781 0.00254 0.15374 0.42800 1.15908 0.83108 0.82272 0.74917 0.98957 1.03080 1.13117 0.09365 0.23751 0.38059 1.15967 0.83039 0.88110 0.73890 0.96018 1.12809 0.86295 -0.07158 0.26457 0.25329 1.15967 0.83037 0.88173 0.74008 0.92150 1.17005 0.85858 -0.07803 0.28909 0.22522 1.17419 0.81427 0.74351 0.43997 0.95159 0.77236 0.92034 0.06453 0.05540 0.09520 1.17415 0.81434 0.73400 0.58145 0.87677 0.94313 0.89639 0.11414 0.22769 0.16058 1.17415 0.81433 0.73366 0.57900 0.85802 0.94850 0.91037 0.08731 0.22757 0.18006 1.17427 0.81401 0.76491 0.27134 0.84470 0.90511 0.84031 -0.00582 0.14666 0.17758 1.17433 0.81392 0.76659 0.32000 0.84715 0.91274 0.81213 0.02062 0.11465 0.16426 1.17421 0.81382 0.75590 0.33211 0.91100 0.87771 0.84912 -0.03813 0.00758 0.15163 1.17422 0.81387 0.75305 0.42119 0.90749 0.91636 0.83994 -0.00216 -0.07728 0.16886 1.17431 0.81396 0.75674 0.33006 0.91184 0.90911 0.79611 -0.14026 -0.08556 0.17916 1.17440 0.81389 0.79220 0.21657 0.87981 0.84457 0.81671 0.14778 0.13560 0.13635 1.17440 0.81397 0.76075 0.53002 0.88710 0.95983 0.76702 0.02217 0.18873 0.16090 1.17429 0.81399 0.75095 0.52586 0.93878 0.91998 0.80804 0.18210 0.01082 0.21761 1.17434 0.81413 0.76706 0.47891 0.87578 0.95174 0.79273 0.15440 0.16932 0.21317 1.17439 0.81411 0.77196 0.47994 0.88524 0.93615 0.78668 0.15717 0.16257 0.19900 1.17414 0.81428 0.72208 0.73845 0.93234 0.89549 0.93044 0.25992 0.16322 0.21321 1.17430 0.81411 0.75362 0.49346 0.92303 0.92714 0.81256 0.12517 -0.03027 0.19762 0.51889 0.20023 0.51783 0.23543 0.51619 0.24630 0.51682 0.24009 0.51765 0.23934 0.49419 0.15288 0.51375 0.20663 0.51876 0.23572 0.52200 0.22877 0.52179 0.22749 0.51253 0.23867 0.51211 0.25150 0.51097 0.24607 0.51742 0.24007 -2.2154 -1.1638 0.8907 2.6563 -94.4700 -116.7187 -120.7355 6.2538 4.5193 -7.2618 16.1714 -6.0773 -10.0941 6.2538 4.5193 -7.2618 -4.1036 19.4500 5.2335 -10.8986 -33.4193 29.0462 -1.0596 8.3024 18.9564 -16.6415 -3310.4359 -2312.5143 -601.6932 -61.3630 27.0318 8.1926 -47.2292 15.7261 8.7955 -952.6336 -726.8496 -540.3577 3.0412 33.4075 -0.1212 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 0 252.18669999999986 AuxInfo=1/0/N:19,20,15,7,8,16,18,17,13,6,12,11,10,9,14,5,4,3,2,1/E:(4,5)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:34O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6s7;s2s4;s2s5;s3s9;s10;s11;s1s3s12;s12;s13;s4s16;s5;s13;s15s18;s6;s7;s7;s8;s8;s3;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.287757 0.000000 2.296518 2.944729 0.000000 5.790423 2.368722 3.743522 0.000000 4.797885 2.357868 4.460710 4.272238 0.000000 5.612922 1.465452 4.321048 2.728002 2.701326 0.000000 6.270888 2.556058 4.847272 3.258703 4.124053 1.527169 0.000000 5.958645 2.557532 5.059829 4.149880 3.232987 1.526843 1.539965 0.000000 4.450494 1.433057 2.496960 1.360345 3.541363 2.460978 3.170074 3.730522 0.000000 3.696606 1.423273 3.097648 3.513817 1.368811 2.460793 3.739059 3.196667 2.477520 0.000000 3.654352 2.497599 1.421504 2.441070 4.396495 3.753216 4.289606 4.818065 1.426475 3.114164 0.000000 2.413510 2.508891 2.505996 4.353312 2.446987 3.778565 4.870285 4.363338 3.110026 1.432004 3.086024 0.000000 4.629418 3.783826 2.446765 2.843657 5.690353 4.880092 5.257119 6.031312 2.456174 4.468748 1.425955 4.390234 0.000000 1.271509 3.085835 1.396075 4.549831 3.842982 4.474076 5.230523 5.020114 3.209506 2.606635 2.558726 1.496171 3.716213 0.000000 2.816754 3.770266 3.722290 5.621853 2.815393 4.872779 6.059900 5.307358 4.455648 2.439852 4.409731 1.417380 5.619080 2.470204 0.000000 5.958548 4.209207 3.726941 2.432756 6.161893 4.990050 5.278109 6.277263 2.777640 5.111187 2.434519 5.353832 1.415484 4.940862 6.597544 0.000000 6.405040 3.623021 4.192348 1.360330 5.531018 4.063723 4.375658 5.433187 2.339575 4.690159 2.774000 5.301621 2.437997 5.237928 6.563133 1.408830 0.000000 4.968734 3.614195 5.183297 5.505239 1.358467 4.045577 5.427128 4.382557 4.708284 2.348993 5.348831 2.780069 6.625841 4.265078 2.412024 7.211798 6.695388 0.000000 4.649742 5.057403 2.884716 4.359931 6.825280 6.256639 6.577546 7.291428 3.857142 5.539443 2.560252 5.109674 1.516326 4.095672 6.184962 2.554026 3.838362 7.606155 0.000000 4.192063 4.220449 4.938664 6.123847 2.441164 5.002660 6.318285 5.342471 5.130413 2.799599 5.405647 2.452388 6.642896 3.778381 1.407733 7.445719 7.187679 1.413247 7.374219 0.000000 6.391851 2.168755 5.072532 2.811766 2.783313 1.092438 2.254037 2.253395 2.936416 2.923385 4.335961 4.331778 5.333388 5.206460 5.288180 5.228122 4.115867 4.077571 6.783466 5.204630 0.000000 7.335852 3.457028 5.799183 3.608808 4.892242 2.249824 1.093214 2.282789 3.890435 4.659953 5.080397 5.868992 5.878416 6.265182 7.040291 5.653998 4.590789 6.202067 7.251018 7.205770 2.538798 0.000000 5.856176 2.728602 4.342332 3.320077 4.659815 2.254466 1.094070 2.260993 3.057742 3.976271 3.879692 4.858017 4.771314 4.897572 6.145693 4.915820 4.249698 5.933462 5.963323 6.629252 3.144041 1.841771 0.000000 5.289428 2.729425 4.724459 4.681085 3.298706 2.253089 2.260895 1.093931 3.965392 3.096793 4.794339 3.982486 6.097466 4.518099 4.861362 6.573560 5.930668 4.275237 7.203477 5.014753 3.142364 3.165942 2.542286 0.000000 6.880612 3.458692 6.098687 4.919868 3.581781 2.249429 2.283068 1.093123 4.656631 3.916839 5.827503 5.149155 7.025316 5.966229 5.922278 7.177781 6.216376 4.594358 8.327220 5.713803 2.537873 2.608336 3.165985 1.841809 0.000000 2.394494 3.896444 1.025542 4.485433 5.454444 5.207723 5.544779 5.847490 3.346812 4.093843 2.091548 3.381198 2.624735 2.016134 4.461398 4.001072 4.718598 6.124469 2.536868 5.763684 6.006980 6.477952 4.885639 5.436064 6.913836 0.000000 2.467927 4.655845 3.942624 6.401949 3.908191 5.846872 6.946035 6.240559 5.179711 3.424186 4.858046 2.156156 5.950338 2.609712 1.094394 7.063287 7.221283 3.422716 6.255890 2.191285 6.323742 7.961471 6.912609 5.692997 6.901027 4.476672 0.000000 6.804193 5.302233 4.622408 3.412823 7.224423 6.036700 6.243472 7.319874 3.871492 6.186869 3.436300 6.367774 2.183159 5.870918 7.569780 1.094530 2.177012 8.247271 2.775032 8.442766 6.224014 6.527990 5.846554 7.633407 8.206092 4.736680 7.969802 0.000000 7.493159 4.454424 5.286096 2.086265 6.240439 4.620147 4.823255 5.979436 3.309380 5.554320 3.868570 6.287127 3.441032 6.313027 7.515206 2.186891 1.095416 7.424890 4.736706 8.031520 4.479781 4.794447 4.809102 6.613244 6.643825 5.797699 8.219209 2.528368 0.000000 6.037669 4.439049 6.255281 6.218192 2.081226 4.585804 5.950113 4.800967 5.573817 3.316649 6.339901 3.875417 7.593557 5.359292 3.420022 8.072693 7.435819 1.096419 8.631863 2.190039 4.429099 6.605675 6.593402 4.802657 4.765299 7.207480 4.355854 9.098931 8.066797 0.000000 5.713217 5.925424 3.968393 4.859850 7.707959 7.043575 7.326623 8.156920 4.620553 6.470245 3.467051 6.110321 2.166463 5.166416 7.156944 2.649352 4.052382 8.505043 1.102053 8.304889 7.477106 7.894395 6.728529 8.153451 9.170159 3.630666 7.225677 2.413680 4.766727 9.500845 0.000000 4.585526 5.355832 2.966189 4.880800 7.240578 6.509646 6.626119 7.360807 4.274483 5.897164 2.954793 5.416079 2.189555 4.209003 6.525707 3.239005 4.449193 8.044162 1.109110 7.783800 7.173716 7.330407 5.864240 7.165195 8.434201 2.305246 6.536945 3.456990 5.349492 9.096761 1.776034 0.000000 4.118443 5.244679 2.801382 4.881977 6.700770 6.577522 7.087196 7.600578 4.197993 5.439640 2.840162 4.768934 2.181134 3.726572 5.652991 3.339922 4.527168 7.303265 1.105913 6.889013 7.091138 7.848032 6.539559 7.429377 8.623132 2.449649 5.578656 3.623813 5.468813 8.346398 1.786661 1.784439 0.000000 4.865502 5.311871 5.887387 7.179073 3.420848 6.047133 7.362001 6.310485 6.204228 3.892165 6.423185 3.453121 7.617062 4.656088 2.189353 8.441816 8.216185 2.184802 8.259484 1.093214 6.195135 8.233899 7.692363 5.951647 6.591137 6.650405 2.558553 9.411549 9.046701 2.537564 9.173889 8.678319 7.684580 0.000000 0.4695029 0.3276395 0.2307355 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= 224 224 224 224 224 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 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= 57078 LenC2= 10055 LenP2D= 33095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.56D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -872.685735805136 -872.544792124022 0.140943681114 -872.904066713896 -0.359274589874 -872.969791899810 -0.065725185914 -873.033929473947 -0.064137574137 -873.039983361128 -0.006053887181 -873.041013531745 -0.001030170617 -873.041110088596 -0.000096556851 -873.041119850958 -0.000009762362 -873.040942108532 0.000177742426 -873.040942046806 0.000000061726 -873.040942628970 -0.000000582164 -873.040942850866 -0.000000221896 -873.040942878999 -0.000000028133 -873.040942882934 -0.000000003935 -873.040942883191 -0.000000000256 -873.040942883158 0.000000000033 -873.040942883156 0.000000000002 -873.040942883 18 8.700722907590e+02 -5.075655040214e+03 1.811272564455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.71606217e-01 -4.57861121e-01 3.50420936e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009223559 -0.045109056 -0.032828842 0.007162816 0.027422784 -0.009824803 -0.001984041 0.001836414 -0.001390356 0.017970334 0.005866926 -0.000303096 -0.009904519 0.014961656 0.001332687 -0.007240168 -0.029188669 0.038133414 -0.022553505 0.012046180 -0.019788472 0.025598660 0.002351002 -0.013455148 0.002436699 0.020431501 0.006109050 0.002353408 0.015464119 0.012094761 -0.008545295 -0.019792621 -0.003017243 -0.000425607 -0.014870280 0.001992063 -0.014581596 -0.018943385 0.004047529 0.001245292 0.021719957 0.017841177 -0.002453072 -0.014424493 -0.002983836 -0.009337815 -0.000596757 0.001835777 0.007297728 0.028597301 0.005092368 -0.001696152 0.029779088 0.003480374 0.002814164 -0.005480471 -0.000163815 0.010818781 -0.019572547 0.001186886 -0.001881203 0.002254225 0.003990430 -0.005754243 0.005381726 0.000963715 -0.003857148 -0.004153561 -0.004605249 0.004409052 -0.005386917 -0.002482589 0.005795485 0.002971535 0.003660891 -0.003681022 -0.004144696 -0.006565768 -0.005777802 -0.003152526 -0.005375726 -0.005284068 -0.003058822 0.000557650 -0.003928175 0.006816034 0.002470324 0.005861047 0.005303030 0.003435562 -0.002992056 0.002258556 0.000370931 -0.000388337 -0.006509860 -0.008170196 0.003719741 -0.008127584 0.000114645 0.005559058 -0.002949787 0.002244909 0.045109056 0.012303920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.064209509312 -873.064247395221 -0.000037885909 -873.064246627379 0.000000767842 -873.064247783284 -0.000001155905 -873.064247901953 -0.000000118669 -873.064247924671 -0.000000022717 -873.064247927575 -0.000000002904 -873.064247927691 -0.000000000116 -873.064247927699 -0.000000000009 -873.064247928 9 8.689061700237e+02 -5.051481241986e+03 1.799939197610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 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 -18.747695 -14.051035 -14.037892 -14.003456 -14.002971 -10.020332 -9.991112 -9.985955 -9.970238 -9.947409 -9.945241 -9.941284 -9.936555 -9.931203 -9.929862 -9.919855 -9.918739 -9.917770 -9.895157 -9.894543 -0.964302 -0.918463 -0.883566 -0.865064 -0.841701 -0.769079 -0.755401 -0.746022 -0.715180 -0.681247 -0.664238 -0.628473 -0.595669 -0.581367 -0.571605 -0.549414 -0.532352 -0.519896 -0.500993 -0.487832 -0.475944 -0.466274 -0.448278 -0.444658 -0.428530 -0.420187 -0.418696 -0.402796 -0.390122 -0.378205 -0.370111 -0.368248 -0.363362 -0.360834 -0.357921 -0.349219 -0.341537 -0.338881 -0.316847 -0.294066 -0.286528 -0.264985 -0.257542 -0.255507 -0.249903 -0.228988 -0.223415 -0.211221 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13252 0.85917 0.97214 0.87109 1.27902 1.03046 1.06343 0.43064 0.27288 0.35176 1.15916 0.83101 0.81547 0.75514 0.93755 0.96950 1.18105 0.02228 0.13128 0.41766 1.15914 0.83109 0.82143 0.76566 0.97945 1.06517 1.07850 0.11848 0.28553 0.32746 1.15971 0.83033 0.88510 0.74849 0.96592 1.11027 0.86468 -0.05277 0.25311 0.22160 1.15972 0.83031 0.88527 0.75159 0.91780 1.16277 0.85779 -0.05963 0.27716 0.21589 1.17423 0.81428 0.74155 0.46907 0.93847 0.77992 0.90595 0.08430 0.06197 0.09772 1.17424 0.81435 0.73263 0.60770 0.85724 0.93356 0.88479 0.11254 0.21946 0.16830 1.17424 0.81436 0.73325 0.60576 0.85089 0.93846 0.88585 0.10635 0.22086 0.16974 1.17433 0.81395 0.76546 0.32372 0.84014 0.89005 0.83494 -0.00444 0.15046 0.15948 1.17439 0.81391 0.76757 0.35297 0.84214 0.90227 0.80175 0.01668 0.11110 0.15613 1.17429 0.81388 0.75188 0.39944 0.89897 0.86826 0.83097 -0.02864 0.02454 0.12467 1.17428 0.81393 0.74916 0.45397 0.89491 0.89724 0.83854 0.02144 -0.10411 0.15141 1.17440 0.81399 0.75753 0.36711 0.89523 0.88983 0.79270 -0.11597 -0.08597 0.15148 1.17453 0.81391 0.79118 0.25639 0.85204 0.83187 0.80480 0.16200 0.11044 0.15823 1.17443 0.81400 0.76104 0.54744 0.87126 0.95842 0.76553 0.02946 0.17325 0.15055 1.17436 0.81405 0.75039 0.55487 0.92336 0.89522 0.80863 0.18265 0.01821 0.20815 1.17440 0.81416 0.76740 0.49887 0.86316 0.92800 0.80013 0.14590 0.16904 0.21164 1.17445 0.81415 0.77290 0.49937 0.87333 0.92610 0.77727 0.15038 0.16216 0.20262 1.17418 0.81432 0.72054 0.74167 0.92881 0.88560 0.92244 0.25100 0.16438 0.22171 1.17436 0.81417 0.75242 0.52265 0.90586 0.91093 0.81013 0.13691 -0.03141 0.20365 0.51536 0.19784 0.51317 0.24861 0.51205 0.25744 0.51188 0.25524 0.51323 0.24809 0.48988 0.17320 0.50942 0.20991 0.51390 0.25151 0.51614 0.24072 0.51608 0.23970 0.50977 0.24818 0.50673 0.26016 0.50576 0.24254 0.51284 0.25160 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.263114 -0.220090 -0.431925 0.013568 0.001330 -0.067458 -0.504813 -0.499757 0.051901 0.061085 0.141735 0.109235 0.359664 0.044601 -0.245393 -0.329882 -0.372691 -0.352718 -0.824647 -0.199668 0.286802 0.238219 0.230510 0.232881 0.238680 0.336919 0.280665 0.234584 0.243140 0.244214 0.242055 0.233115 0.251691 0.235562 0.00000 -9.67664302e-01 -2.60365133e-01 3.28948653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4596 -0.6618 0.8361 2.6808 -94.4440 -119.7796 -119.4786 6.2025 5.6337 -6.0583 16.7900 -8.5455 -8.2445 6.2025 5.6337 -6.0583 -6.2842 29.7675 -0.8092 -14.1825 -29.1214 32.0416 -2.9731 4.4036 19.2605 -19.9295 -3221.2520 -2410.9624 -717.1648 -36.1600 8.1055 20.3269 -50.4801 -9.4839 29.2283 -934.3464 -693.2640 -565.4498 7.1210 29.9017 3.1977 0 -873.0642479 9.325E-9 3.64E-5 12.4829838,-6.353371,-6.1296128,4.6114377,4.1885391,-4.5042016 C01 [X(C15H14N4O1)] -0.9676643 -0.2603651 0.3289487 @ 0.000010693 -0.000011843 0.000008778 0.000034504 0.000002768 0.000039210 0.000004344 -0.000017192 0.000052073 -0.000039477 0.000024090 0.000007858 0.000104096 -0.000036191 0.000046068 -0.000092467 -0.000082439 0.000072602 0.000077010 0.000010316 -0.000000469 -0.000014624 0.000078736 -0.000041427 -0.000056066 -0.000050434 -0.000041912 -0.000082729 -0.000063116 -0.000060357 0.000092112 0.000030948 -0.000017399 -0.000014036 -0.000006561 -0.000022049 0.000011775 0.000002622 -0.000014199 -0.000080320 0.000104351 -0.000002867 0.000083478 0.000021404 0.000025207 -0.000029391 -0.000013953 -0.000003298 0.000040485 -0.000037743 0.000005390 -0.000036192 0.000018973 -0.000023669 -0.000027257 0.000014482 0.000009572 -0.000047429 -0.000028215 -0.000020799 0.000019328 0.000029247 -0.000040263 0.000010045 -0.000008551 0.000014915 0.000025123 -0.000003963 0.000013424 -0.000021007 -0.000002316 0.000019361 -0.000012985 -0.000013913 0.000013671 0.000027705 0.000012021 -0.000016352 -0.000011414 0.000001758 0.000010835 0.000012860 0.000009607 -0.000015774 0.000009122 0.000003575 -0.000002943 -0.000006972 -0.000001772 0.000011176 0.000015995 -0.000010446 -0.000019217 -0.000001057 0.000004457 0.000001889 0.000001518 0.000009286 -0.000010299 -0.000006771 0.000010008 0.000001265 252.18669999999986 AuxInfo=1/0/N:19,20,15,7,8,16,18,17,13,6,12,11,10,9,14,5,4,3,2,1/E:(4,5)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:34O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6s7;s2s4;s2s5;s3s9;s10;s11;s1s3s12;s12;s13;s4s16;s5;s13;s15s18;s6;s7;s7;s8;s8;s3;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000004463 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18669999999986 0 1 AuxInfo=1/0/N:19,20,15,7,8,16,18,17,13,6,12,11,10,9,14,5,4,3,2,1/E:(4,5)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:34O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6s7;s2s4;s2s5;s3s9;s10;s11;s1s3s12;s12;s13;s4s16;s5;s13;s15s18;s6;s7;s7;s8;s8;s3;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13297.inp" -scrdir="/scratch/" chk=000004463-Freq.chk nprocshared=8 mem=21GB #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 000004463 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000045 0.009184 0.002562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.899472e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.5716116481 228 536 228 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 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 0 252.18669999999986 AuxInfo=1/0/N:19,20,15,7,8,16,18,17,13,6,12,11,10,9,14,5,4,3,2,1/E:(4,5)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:34O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6s7;s2s4;s2s5;s3s9;s10;s11;s1s3s12;s12;s13;s4s16;s5;s13;s15s18;s6;s7;s7;s8;s8;s3;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.287756 0.000000 2.296517 2.944729 0.000000 5.790423 2.368722 3.743522 0.000000 4.797885 2.357867 4.460710 4.272238 0.000000 5.612921 1.465452 4.321047 2.728003 2.701325 0.000000 6.270887 2.556058 4.847272 3.258703 4.124053 1.527169 0.000000 5.958645 2.557533 5.059830 4.149881 3.232987 1.526843 1.539965 0.000000 4.450494 1.433058 2.496960 1.360345 3.541363 2.460979 3.170074 3.730523 0.000000 3.696606 1.423273 3.097649 3.513817 1.368810 2.460792 3.739059 3.196667 2.477520 0.000000 3.654352 2.497598 1.421504 2.441070 4.396494 3.753216 4.289605 4.818065 1.426474 3.114164 0.000000 2.413509 2.508890 2.505996 4.353313 2.446987 3.778565 4.870285 4.363339 3.110026 1.432004 3.086024 0.000000 4.629417 3.783826 2.446765 2.843657 5.690352 4.880092 5.257118 6.031313 2.456173 4.468748 1.425955 4.390234 0.000000 1.271508 3.085835 1.396075 4.549832 3.842981 4.474076 5.230524 5.020115 3.209507 2.606636 2.558727 1.496170 3.716213 0.000000 2.816754 3.770265 3.722290 5.621854 2.815394 4.872779 6.059901 5.307358 4.455648 2.439852 4.409731 1.417380 5.619080 2.470204 0.000000 5.958548 4.209207 3.726941 2.432756 6.161893 4.990050 5.278109 6.277263 2.777640 5.111188 2.434519 5.353832 1.415484 4.940863 6.597545 0.000000 6.405039 3.623020 4.192348 1.360329 5.531018 4.063723 4.375657 5.433187 2.339574 4.690159 2.774000 5.301622 2.437998 5.237929 6.563133 1.408830 0.000000 4.968734 3.614195 5.183297 5.505239 1.358467 4.045577 5.427128 4.382557 4.708284 2.348993 5.348831 2.780069 6.625841 4.265078 2.412024 7.211799 6.695388 0.000000 4.649743 5.057403 2.884717 4.359931 6.825281 6.256639 6.577546 7.291429 3.857142 5.539444 2.560253 5.109674 1.516326 4.095673 6.184962 2.554027 3.838362 7.606155 0.000000 4.192063 4.220448 4.938663 6.123848 2.441164 5.002660 6.318285 5.342471 5.130413 2.799599 5.405647 2.452388 6.642895 3.778380 1.407733 7.445719 7.187679 1.413247 7.374219 0.000000 6.391850 2.168755 5.072531 2.811766 2.783312 1.092439 2.254038 2.253395 2.936416 2.923385 4.335961 4.331778 5.333388 5.206460 5.288179 5.228122 4.115867 4.077571 6.783466 5.204630 0.000000 7.335851 3.457028 5.799183 3.608807 4.892241 2.249824 1.093214 2.282789 3.890435 4.659953 5.080396 5.868992 5.878417 6.265183 7.040291 5.653998 4.590788 6.202067 7.251019 7.205770 2.538798 0.000000 5.856176 2.728602 4.342332 3.320077 4.659814 2.254466 1.094070 2.260993 3.057743 3.976271 3.879692 4.858017 4.771314 4.897572 6.145693 4.915820 4.249698 5.933462 5.963323 6.629252 3.144041 1.841771 0.000000 5.289428 2.729425 4.724459 4.681086 3.298705 2.253089 2.260895 1.093930 3.965392 3.096792 4.794339 3.982487 6.097467 4.518099 4.861362 6.573560 5.930668 4.275237 7.203477 5.014753 3.142364 3.165942 2.542286 0.000000 6.880612 3.458692 6.098687 4.919868 3.581781 2.249428 2.283069 1.093122 4.656631 3.916839 5.827503 5.149155 7.025316 5.966230 5.922278 7.177781 6.216375 4.594358 8.327220 5.713803 2.537874 2.608336 3.165985 1.841809 0.000000 2.394494 3.896444 1.025542 4.485433 5.454444 5.207723 5.544779 5.847490 3.346812 4.093843 2.091548 3.381198 2.624734 2.016135 4.461398 4.001072 4.718598 6.124469 2.536868 5.763684 6.006980 6.477952 4.885639 5.436064 6.913836 0.000000 2.467927 4.655845 3.942623 6.401949 3.908190 5.846871 6.946035 6.240559 5.179711 3.424186 4.858046 2.156155 5.950338 2.609712 1.094393 7.063288 7.221283 3.422716 6.255890 2.191285 6.323742 7.961471 6.912609 5.692996 6.901026 4.476672 0.000000 6.804193 5.302234 4.622408 3.412823 7.224424 6.036700 6.243472 7.319875 3.871492 6.186869 3.436300 6.367774 2.183159 5.870918 7.569780 1.094530 2.177012 8.247271 2.775032 8.442766 6.224014 6.527990 5.846554 7.633408 8.206092 4.736680 7.969802 0.000000 7.493159 4.454425 5.286096 2.086265 6.240439 4.620148 4.823255 5.979436 3.309379 5.554320 3.868569 6.287127 3.441032 6.313028 7.515206 2.186891 1.095416 7.424890 4.736707 8.031519 4.479781 4.794447 4.809102 6.613244 6.643825 5.797699 8.219209 2.528369 0.000000 6.037669 4.439049 6.255281 6.218193 2.081227 4.585804 5.950113 4.800967 5.573817 3.316648 6.339901 3.875417 7.593557 5.359292 3.420022 8.072694 7.435819 1.096419 8.631863 2.190040 4.429098 6.605675 6.593402 4.802656 4.765299 7.207480 4.355853 9.098931 8.066797 0.000000 5.713216 5.925423 3.968393 4.859849 7.707958 7.043575 7.326622 8.156920 4.620552 6.470245 3.467051 6.110320 2.166462 5.166415 7.156944 2.649352 4.052382 8.505043 1.102052 8.304888 7.477106 7.894394 6.728529 8.153451 9.170158 3.630665 7.225677 2.413680 4.766727 9.500845 0.000000 4.585527 5.355832 2.966189 4.880800 7.240578 6.509646 6.626119 7.360808 4.274482 5.897164 2.954793 5.416079 2.189555 4.209004 6.525707 3.239005 4.449193 8.044162 1.109111 7.783800 7.173716 7.330407 5.864240 7.165196 8.434201 2.305246 6.536945 3.456989 5.349492 9.096761 1.776034 0.000000 4.118443 5.244679 2.801382 4.881977 6.700770 6.577522 7.087197 7.600579 4.197993 5.439641 2.840163 4.768934 2.181134 3.726572 5.652992 3.339923 4.527169 7.303265 1.105913 6.889013 7.091138 7.848033 6.539559 7.429377 8.623132 2.449649 5.578656 3.623813 5.468813 8.346398 1.786661 1.784439 0.000000 4.865502 5.311871 5.887387 7.179074 3.420848 6.047132 7.362001 6.310485 6.204228 3.892165 6.423186 3.453121 7.617063 4.656088 2.189353 8.441817 8.216186 2.184802 8.259485 1.093214 6.195134 8.233898 7.692363 5.951647 6.591137 6.650406 2.558553 9.411549 9.046701 2.537564 9.173889 8.678319 7.684581 0.000000 C15H14N4O 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 0 252.18669999999986 AuxInfo=1/0/N:19,20,15,7,8,16,18,17,13,6,12,11,10,9,14,5,4,3,2,1/E:(4,5)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,20.1/rA:34O1NNN2N2CCCC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6s7;s2s4;s2s5;s3s9;s10;s11;s1s3s12;s12;s13;s4s16;s5;s13;s15s18;s6;s7;s7;s8;s8;s3;s15;s16;s17;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4695029 0.3276395 0.2307354 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= 57078 LenC2= 10055 LenP2D= 33095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.56D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -872.735159065865 -872.528784830651 0.206374235214 -872.921576355806 -0.392791525154 -872.973121740258 -0.051545384452 -873.053843345666 -0.080721605409 -873.062770499655 -0.008927153989 -873.064089667574 -0.001319167919 -873.064250843120 -0.000161175546 -873.064266559464 -0.000015716344 -873.064251579110 0.000014980354 -873.064251291631 0.000000287479 -873.064252009513 -0.000000717882 -873.064252172143 -0.000000162630 -873.064252202865 -0.000000030721 -873.064252208743 -0.000000005879 -873.064252208846 -0.000000000103 -873.064252208839 0.000000000007 -873.064252208875 -0.000000000036 -873.064252209 18 8.689061680811e+02 -5.051481274538e+03 1.799939242600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957189. IVT= 178138 IEndB= 178138 NGot= 2818572288 MDV= 2477619480 LenX= 2477619480 LenY= 2477567055 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= 26106 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= 2818571716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789172. 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= 26106 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= 1.11D-14 1.00D-09 XBig12= 5.57D+02 1.22D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.02D+02 1.35D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.01D+00 8.20D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 8.27D-04 2.01D-03. 78 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.64D-07 2.37D-05. 15 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.24D-11 3.35D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.14D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 503 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.850 12.258 205.197 3.809 -17.247 123.424 470.364 35.641 432.520 5.320 -77.698 231.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2283.800S 2017-04-14T20:29:11.000+02:00 -18.74769 -14.05103 -14.03790 -14.00345 -14.00297 -10.02033 -9.99111 -9.98596 -9.97023 -9.94741 -9.94524 -9.94128 -9.93655 -9.93121 -9.92986 -9.91986 -9.91874 -9.91777 -9.89516 -9.89454 -0.96430 -0.91846 -0.88357 -0.86506 -0.84170 -0.76908 -0.75540 -0.74602 -0.71518 -0.68125 -0.66424 -0.62847 -0.59567 -0.58137 -0.57160 -0.54941 -0.53235 -0.51990 -0.50099 -0.48783 -0.47594 -0.46628 -0.44828 -0.44466 -0.42853 -0.42019 -0.41870 -0.40279 -0.39012 -0.37820 -0.37011 -0.36825 -0.36336 -0.36083 -0.35792 -0.34922 -0.34154 -0.33888 -0.31685 -0.29407 -0.28653 -0.26498 -0.25754 -0.25551 -0.24990 -0.22899 -0.22341 -0.21122 -0.20855 -0.18933 -0.09140 -0.06479 -0.06116 -0.04389 -0.00445 0.04366 0.07249 0.08117 0.08846 0.09022 0.09816 0.10083 0.10672 0.11164 0.11554 0.12251 0.12859 0.12970 0.13791 0.14038 0.14864 0.15039 0.15780 0.16468 0.17910 0.19219 0.19391 0.20087 0.21012 0.21731 0.22384 0.22915 0.23292 0.23998 0.24229 0.24478 0.25886 0.26247 0.26552 0.27656 0.27910 0.28796 0.29065 0.29278 0.29986 0.30383 0.31575 0.31704 0.32422 0.32951 0.33316 0.33732 0.34758 0.34852 0.35898 0.36177 0.36504 0.37077 0.37284 0.38119 0.38579 0.39770 0.39869 0.40386 0.41038 0.41321 0.42523 0.43316 0.43840 0.44105 0.45893 0.46533 0.47756 0.48548 0.48756 0.49718 0.52548 0.53813 0.54450 0.55262 0.56455 0.56737 0.59117 0.59410 0.61557 0.61979 0.63228 0.65830 0.66299 0.68108 0.70161 0.71453 0.71509 0.73125 0.76321 0.77545 0.79314 0.80956 0.81877 0.84651 0.85250 0.87443 0.88904 0.90231 0.91388 0.91437 0.93482 0.93852 0.95317 0.96556 0.97409 0.98995 1.01968 1.02883 1.04073 1.06473 1.08488 1.08827 1.10820 1.12683 1.13358 1.14465 1.15907 1.16546 1.19674 1.21084 1.22948 1.26736 1.28439 1.28911 1.31375 1.37090 1.40819 1.41886 1.46155 1.50454 1.60739 1.69793 22.27976 22.38411 22.46675 22.49112 22.51563 22.54688 22.57585 22.60493 22.61270 22.62837 22.63929 22.65344 22.67162 22.73190 22.74308 31.49234 31.49774 31.55562 31.60125 41.55800 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.263147 -0.220176 -0.432037 0.013621 0.001259 -0.067468 -0.504810 -0.499760 0.051777 0.061247 0.141858 0.109184 0.359675 0.044664 -0.245419 -0.329865 -0.372675 -0.352685 -0.824605 -0.199704 0.286829 0.238225 0.230507 0.232883 0.238675 0.336925 0.280686 0.234566 0.243149 0.244210 0.242048 0.233101 0.251689 0.235570 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 O N N N N C C C C C C C C C C C C C C C -0.263147 -0.220176 -0.095111 0.013621 0.001259 0.219360 -0.036078 -0.028201 0.051777 0.061247 0.141858 0.109184 0.359675 0.044664 0.035267 -0.095298 -0.129525 -0.108475 -0.097767 0.035866 0.00000 9.74291709e-01 -2.06134891e-01 -3.47624117e-01 2.58850147e+02 1.22579133e+01 2.05196803e+02 3.80929463e+00 -1.72468815e+01 1.23424439e+02 -0.0008 -0.0007 -0.0006 3.6504 7.8076 11.0418 43.9947 58.0138 73.4026 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 43.9874 57.9986 73.3947 87.2127 116.2299 124.6806 158.8405 166.9301 216.6889 225.0591 248.0720 270.3870 311.6277 324.8362 358.9978 363.3782 387.6184 431.5298 444.9829 484.3678 514.3201 533.6210 543.0296 567.8820 598.5084 600.9268 637.9899 651.8520 687.2276 738.2365 753.8056 765.2827 773.9605 782.9266 813.1673 821.9966 828.9398 833.1701 857.6507 880.5980 937.9071 947.5001 951.6159 981.1875 983.1248 993.0316 1026.6428 1040.8725 1047.3304 1060.3916 1063.9982 1080.7274 1091.2820 1098.7737 1134.1126 1157.1698 1163.0239 1205.0605 1217.7750 1242.7541 1268.9972 1281.5173 1292.7099 1322.0946 1328.9808 1350.4092 1358.8582 1395.8305 1402.6828 1416.7752 1427.1238 1434.5819 1442.0261 1462.6154 1467.7635 1471.8457 1476.4081 1538.8593 1556.6883 1577.2407 1582.5915 1608.1655 2965.6890 3044.9484 3097.2672 3100.5079 3109.3772 3129.0014 3133.1897 3148.9141 3157.8732 3159.0917 3179.5126 3200.7634 3218.7859 3496.7938 5.3392 4.3118 4.2040 3.5512 5.4029 3.8829 2.8135 1.1114 3.9250 4.3366 4.7063 4.4503 4.1981 5.2979 7.3726 4.9390 3.8034 4.7383 4.3967 3.7888 4.5360 3.7153 4.1734 6.9041 3.5877 6.2869 4.7282 2.3538 5.5957 2.3941 1.5340 3.7031 4.5534 2.2349 1.8589 1.8552 1.2560 1.8698 4.8742 4.4573 4.1335 1.4023 1.4157 2.2776 1.3993 2.8246 3.3427 1.5493 1.2455 1.3415 2.2575 2.2286 1.5398 1.4582 1.7282 1.3872 2.3272 2.0567 1.8972 2.0431 2.0996 4.7993 3.8716 5.8181 6.4692 1.6638 2.8540 1.5331 1.7679 2.1924 2.4184 1.0898 2.3539 2.0137 1.8826 1.1818 1.1571 5.6875 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