Gaussian 09 GINC-KIMIK2068 CBGUSER 000225183 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.18609999999984 0 1 AuxInfo=1/0/N:15,16,21,19,20,17,18,11,10,14,9,7,8,12,13,3,6,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:37O1O1NNNN2C3C3C3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3s6;s9;s10;s1s5s7;s2s4s5;s11;s4;s5;s14;s14;s17;s18;s19s20;s10;s10;s3;s11;s11;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27941.inp" -scrdir="/scratch/" chk=000225183.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225183 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 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 R38 R39 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 10 10 10 11 11 11 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 12 13 7 9 24 8 13 15 12 13 16 8 9 8 12 10 11 22 23 14 25 26 17 18 27 28 29 30 31 32 19 33 20 34 21 35 21 36 37 1.214 1.2167 1.4059 1.3918 1.0102 1.3916 1.4311 1.4828 1.4412 1.4268 1.4895 1.3911 1.3778 1.4222 1.4431 1.4886 1.5363 1.1127 1.1173 1.505 1.1111 1.1117 1.4029 1.4037 1.107 1.1046 1.1046 1.1063 1.1047 1.1031 1.3979 1.0893 1.397 1.0882 1.398 1.0901 1.3989 1.0895 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 7 7 9 8 8 13 12 12 13 8 3 3 8 4 4 6 3 3 6 9 9 9 11 11 22 10 10 10 14 14 25 1 1 5 2 2 4 11 11 17 4 4 4 27 27 28 5 5 5 30 30 31 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 24 24 13 15 15 13 16 16 9 8 12 12 6 7 7 6 10 10 11 22 23 22 23 23 14 25 26 25 26 26 5 7 7 4 5 5 17 18 18 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 106.8662 124.372 128.6947 119.7938 120.3449 119.8607 126.3733 117.9632 115.6606 105.0723 105.8186 130.0607 124.1206 128.8655 120.6488 110.4857 111.7536 124.0615 124.1706 112.8569 109.8537 108.6049 110.5876 109.3308 105.3094 112.5215 109.6041 109.0619 111.003 109.567 104.7809 120.1779 128.1097 111.7124 120.4467 122.2036 117.3496 120.2853 120.1542 119.56 110.1177 110.2183 110.194 108.95 108.9806 108.3389 109.8262 110.463 110.3768 109.0714 108.6666 108.393 120.1109 120.2287 119.6592 120.1008 120.0953 119.8026 120.2133 119.7969 119.9898 120.2271 119.8646 119.9082 119.7864 120.1015 120.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 24 24 7 7 24 24 13 13 15 15 8 8 15 15 8 8 8 13 13 13 13 13 16 16 12 12 16 16 12 12 12 13 13 13 9 9 8 8 3 3 12 12 3 3 8 8 3 3 3 6 6 6 9 9 9 22 22 22 23 23 23 10 10 25 25 26 26 11 11 18 18 11 11 17 17 14 14 33 33 14 14 34 34 17 17 35 35 18 18 36 36 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 8 8 9 9 8 8 8 8 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 12 8 12 6 10 6 10 6 7 6 7 2 5 2 5 27 28 29 27 28 29 1 7 1 7 2 4 2 4 30 31 32 30 31 32 4 7 3 10 4 6 4 6 1 5 1 5 11 22 23 11 22 23 14 25 26 14 25 26 14 25 26 17 18 17 18 17 18 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 0.5733 -179.5392 177.8162 -2.2963 -0.6142 -179.2869 -177.6983 3.629 179.9958 0.056 0.2621 -179.6778 -179.6021 0.2731 0.1329 -179.9919 -179.7451 60.0259 -59.4936 0.5213 -119.7076 120.7728 -179.795 0.1768 0.851 -179.1771 179.4648 -0.408 -1.1682 178.959 -18.6648 -139.0136 101.1274 161.9123 41.5634 -78.2956 -179.9473 -0.0025 0.3823 179.0533 179.5887 -0.3613 -0.3073 179.7428 0.2872 -179.6818 -179.8436 0.1873 -61.8807 62.0316 176.7241 119.6093 -116.4783 -1.7859 73.2383 -50.7877 -164.9675 -50.269 -174.2949 71.5253 -165.7787 70.1954 -43.9845 -108.4882 71.2597 14.7598 -165.4924 130.0047 -50.2474 179.3975 -0.9921 -0.3518 179.2586 -179.4378 0.9636 0.3119 -179.2867 0.0742 -179.8859 -179.5384 0.5015 0.0059 -179.9045 179.6056 -0.3047 0.2448 -179.897 -179.7952 0.0631 -0.2849 179.8569 179.6254 -0.2328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10913 LenP2D= 34976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.68D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00098 0.00406 0.00607 0.00715 0.00983 0.01148 0.01243 0.01437 0.01457 0.01519 0.01648 0.01690 0.01732 0.02061 0.02087 0.02093 0.02105 0.02111 0.02114 0.02118 0.02124 0.02265 0.03932 0.04232 0.04355 0.04525 0.04783 0.05417 0.05453 0.07319 0.07385 0.07438 0.07617 0.09315 0.09777 0.12975 0.13121 0.15296 0.15564 0.15847 0.15982 0.15997 0.16000 0.16000 0.16002 0.16006 0.16014 0.16107 0.16385 0.19056 0.21998 0.22003 0.22039 0.23301 0.23997 0.24252 0.24682 0.24967 0.25010 0.25036 0.25088 0.25361 0.26125 0.26907 0.27470 0.30098 0.31918 0.32270 0.32306 0.32435 0.32510 0.32939 0.33046 0.33136 0.33174 0.33181 0.33319 0.33703 0.34311 0.34690 0.34819 0.34874 0.34912 0.34986 0.35048 0.36137 0.37501 0.38947 0.39325 0.41617 0.41649 0.41678 0.43571 0.44841 0.45314 0.45766 0.45941 0.46065 0.46180 0.47017 0.48964 0.53904 0.76285 0.99304 RFO step: Lambda=-1.80901959D-07. 1 2 3 0.00150346 0.00000101 0.00000000 0.00000054 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A63 A64 A65 A66 A67 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 2.39913 2.38983 2.64224 2.62323 1.93142 2.62005 2.67732 2.78769 2.72636 2.69341 2.79831 2.62649 2.58302 2.65051 2.71659 2.83763 2.95325 2.09420 2.08503 2.88129 2.08877 2.09191 2.68286 2.68546 2.07793 2.08415 2.08437 2.07848 2.08283 2.08319 2.67466 2.07311 2.66864 2.07423 2.67060 2.06997 2.67439 2.07065 2.06983 1.88007 2.19156 2.21050 2.08826 2.10520 2.08972 2.21823 2.05321 2.01174 1.82518 1.83030 2.28853 2.16434 2.21244 2.12299 1.94775 1.94146 2.17751 2.16408 2.00742 1.91939 1.85336 1.89888 1.91414 1.86533 1.99026 1.90136 1.86642 1.92656 1.90914 1.86515 2.13689 2.21031 1.93599 2.13115 2.11552 2.03651 2.11735 2.10076 2.06502 1.87740 1.92061 1.92177 1.92469 1.92403 1.89551 1.87168 1.92117 1.92230 1.93099 1.92957 1.88847 2.11056 2.08518 2.08742 2.11080 2.08590 2.08644 2.09645 2.09051 2.09623 2.09742 2.09197 2.09379 2.08608 2.09827 2.09883 0.00458 -3.13112 3.09957 -0.03612 -0.00261 -3.12703 -3.09696 0.06180 -3.13921 0.00070 0.00532 -3.13795 -3.13881 0.00390 -0.00013 -3.14061 3.13075 1.03355 -1.05535 -0.00790 -2.10510 2.08918 3.13461 -0.00622 -0.00576 3.13660 -3.14132 -0.00084 -0.00093 3.13955 -0.00734 -2.10903 2.09328 3.13534 1.03364 -1.04723 -3.13953 0.00360 -0.00056 3.12402 3.13789 -0.00515 -0.00907 3.13108 0.00495 -3.13745 -3.12977 0.01102 -0.91896 1.23174 -3.03932 2.24193 -1.89055 0.12157 1.24156 -0.91907 -2.92898 -0.92003 -3.08066 1.19261 -2.95462 1.16794 -0.84198 -1.92003 1.20984 0.22695 -2.92637 2.27444 -0.87888 3.12160 -0.02732 -0.00850 3.12576 -3.12477 0.02726 0.00544 -3.12572 0.00428 -3.13543 -3.12997 0.01350 0.00185 -3.13747 3.13301 -0.00631 0.00317 -3.14011 -3.14032 -0.00040 -0.00620 3.13708 3.13312 -0.00679 0.00003 -0.00014 -0.00005 0.00001 0.00003 0.00005 -0.00005 0.00000 -0.00014 0.00020 0.00001 -0.00008 0.00001 -0.00003 0.00006 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00012 -0.00015 0.00001 0.00008 0.00014 -0.00010 0.00008 -0.00046 0.00027 0.00010 -0.00018 0.00006 -0.00008 0.00018 -0.00010 -0.00011 0.00005 -0.00004 -0.00008 0.00005 0.00002 0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00007 -0.00001 0.00000 0.00005 0.00003 0.00005 0.00003 0.00006 0.00003 0.00005 0.00004 0.00003 -0.00006 0.00002 0.00004 0.00013 -0.00017 0.00004 0.00007 -0.00006 -0.00002 0.00001 0.00010 -0.00012 0.00002 0.00015 -0.00013 -0.00002 -0.00003 0.00001 0.00001 0.00010 -0.00005 0.00009 -0.00001 -0.00005 -0.00010 0.00006 -0.00010 -0.00004 0.00002 0.00010 -0.00007 0.00026 -0.00030 0.00004 0.00016 -0.00003 -0.00013 -0.00003 -0.00002 0.00004 0.00007 -0.00003 -0.00002 -0.00002 -0.00006 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0.00015 -0.00026 0.00022 -0.00041 -0.00041 -0.00042 -0.00048 -0.00048 -0.00049 -0.00002 0.00015 -0.00001 0.00015 0.00025 -0.00022 0.00024 -0.00023 -0.00031 -0.00040 -0.00037 -0.00030 -0.00039 -0.00036 0.00013 0.00035 -0.00032 -0.00031 -0.00003 -0.00025 -0.00005 -0.00026 0.00015 -0.00002 0.00017 0.00000 0.00085 0.00092 0.00077 0.00084 0.00090 0.00075 -0.00008 -0.00015 -0.00015 -0.00010 -0.00016 -0.00017 -0.00003 -0.00010 -0.00010 -0.00004 0.00005 0.00010 0.00019 0.00003 0.00012 0.00001 -0.00007 -0.00007 -0.00015 -0.00003 -0.00005 0.00006 0.00004 0.00003 -0.00001 0.00011 0.00007 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00004 0.00006 0.00000 -0.00004 0.00002 -0.00004 0.00002 0.00004 -0.00020 -0.00017 0.00007 0.00007 0.00018 -0.00022 0.00005 -0.00063 0.00059 0.00006 -0.00021 0.00004 -0.00009 0.00024 -0.00007 -0.00009 0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 0.00001 0.00003 0.00002 0.00002 -0.00006 -0.00002 0.00008 0.00014 -0.00017 0.00003 0.00006 -0.00007 0.00000 -0.00006 0.00004 -0.00013 0.00010 0.00009 -0.00017 0.00008 -0.00001 0.00005 -0.00005 0.00027 -0.00013 0.00003 -0.00001 -0.00003 -0.00016 0.00013 -0.00001 -0.00010 -0.00001 0.00005 -0.00008 0.00028 -0.00028 0.00000 0.00016 -0.00003 -0.00013 -0.00001 -0.00001 0.00002 0.00006 -0.00006 0.00002 0.00000 -0.00008 0.00006 0.00012 -0.00015 0.00007 -0.00002 -0.00015 0.00013 0.00000 -0.00002 0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00034 0.00053 0.00051 0.00070 -0.00017 0.00008 -0.00034 -0.00009 0.00067 0.00021 0.00018 -0.00029 -0.00019 -0.00020 0.00030 0.00028 -0.00059 -0.00059 -0.00063 -0.00108 -0.00109 -0.00113 -0.00040 -0.00015 -0.00014 0.00012 0.00018 0.00019 -0.00008 -0.00007 -0.00281 -0.00277 -0.00289 -0.00258 -0.00254 -0.00265 -0.00012 0.00030 -0.00008 -0.00032 -0.00001 -0.00040 -0.00018 -0.00058 0.00018 -0.00008 0.00040 0.00014 0.00148 0.00156 0.00133 0.00176 0.00184 0.00160 -0.00027 -0.00034 -0.00020 -0.00028 -0.00035 -0.00021 -0.00007 -0.00014 0.00000 0.00008 0.00001 0.00016 0.00009 0.00008 0.00002 -0.00005 -0.00017 0.00001 -0.00011 -0.00001 -0.00002 -0.00007 -0.00009 0.00003 0.00005 0.00015 0.00017 0.00009 0.00006 0.00010 0.00008 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 2.39917 2.38962 2.64206 2.62330 1.93150 2.62023 2.67710 2.78773 2.72574 2.69400 2.79838 2.62629 2.58306 2.65041 2.71683 2.83756 2.95316 2.09425 2.08502 2.88127 2.08880 2.09192 2.68289 2.68547 2.07793 2.08413 2.08436 2.07850 2.08279 2.08318 2.67469 2.07313 2.66867 2.07425 2.67064 2.06999 2.67442 2.07067 2.06984 1.88002 2.19154 2.21058 2.08839 2.10504 2.08975 2.21830 2.05314 2.01175 1.82512 1.83034 2.28840 2.16443 2.21253 2.12282 1.94783 1.94145 2.17756 2.16403 2.00769 1.91925 1.85339 1.89888 1.91411 1.86517 1.99039 1.90136 1.86632 1.92654 1.90919 1.86507 2.13717 2.21003 1.93599 2.13131 2.11549 2.03639 2.11734 2.10075 2.06503 1.87746 1.92055 1.92179 1.92469 1.92395 1.89557 1.87179 1.92102 1.92237 1.93097 1.92942 1.88860 2.11056 2.08516 2.08744 2.11079 2.08587 2.08648 2.09644 2.09051 2.09624 2.09742 2.09199 2.09377 2.08610 2.09828 2.09881 0.00491 -3.13059 3.10008 -0.03542 -0.00278 -3.12696 -3.09730 0.06171 -3.13854 0.00091 0.00550 -3.13824 -3.13900 0.00370 0.00016 -3.14032 3.13017 1.03295 -1.05598 -0.00898 -2.10619 2.08806 3.13421 -0.00637 -0.00589 3.13672 -3.14114 -0.00065 -0.00101 3.13948 -0.01015 -2.11181 2.09040 3.13276 1.03110 -1.04988 -3.13965 0.00391 -0.00064 3.12370 3.13788 -0.00556 -0.00925 3.13050 0.00513 -3.13753 -3.12937 0.01116 -0.91749 1.23331 -3.03800 2.24369 -1.88871 0.12317 1.24129 -0.91941 -2.92918 -0.92031 -3.08101 1.19240 -2.95469 1.16780 -0.84197 -1.91995 1.20985 0.22710 -2.92628 2.27452 -0.87886 3.12155 -0.02750 -0.00849 3.12565 -3.12478 0.02723 0.00537 -3.12580 0.00431 -3.13538 -3.12982 0.01368 0.00194 -3.13741 3.13311 -0.00624 0.00315 -3.14011 -3.14035 -0.00043 -0.00624 3.13702 3.13310 -0.00682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000025 0.007158 0.001503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.844704e-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 R38 R39 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 10 10 10 11 11 11 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 12 13 7 9 24 8 13 15 12 13 16 8 9 8 12 10 11 22 23 14 25 26 17 18 27 28 29 30 31 32 19 33 20 34 21 35 21 36 37 1.2696 1.2646 1.3982 1.3882 1.0221 1.3865 1.4168 1.4752 1.4427 1.4253 1.4808 1.3899 1.3669 1.4026 1.4376 1.5016 1.5628 1.1082 1.1033 1.5247 1.1053 1.107 1.4197 1.4211 1.0996 1.1029 1.103 1.0999 1.1022 1.1024 1.4154 1.097 1.4122 1.0976 1.4132 1.0954 1.4152 1.0957 1.0953 -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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A63 A64 A65 A66 A67 7 7 9 8 8 13 12 12 13 8 3 3 8 4 4 6 3 3 6 9 9 9 11 11 22 10 10 10 14 14 25 1 1 5 2 2 4 11 11 17 4 4 4 27 27 28 5 5 5 30 30 31 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 24 24 13 15 15 13 16 16 9 8 12 12 6 7 7 6 10 10 11 22 23 22 23 23 14 25 26 25 26 26 5 7 7 4 5 5 17 18 18 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 107.7203 125.567 126.6525 119.6483 120.6193 119.7321 127.0953 117.6403 115.2644 104.5752 104.8683 131.1234 124.0075 126.7633 121.6386 111.5981 111.2373 124.7621 123.9928 115.0169 109.9727 106.1895 108.7979 109.6721 106.8753 114.0336 108.9401 106.9379 110.3836 109.3856 106.8651 122.4346 126.6416 110.9239 122.106 121.2104 116.6836 121.3154 120.3646 118.3167 107.5671 110.0429 110.1096 110.2764 110.2387 108.6049 107.2392 110.0748 110.1398 110.6378 110.556 108.2012 120.9263 119.472 119.6004 120.9399 119.5135 119.544 120.1178 119.7772 120.1049 120.1734 119.861 119.9655 119.5239 120.2222 120.2539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 9 9 24 24 7 7 24 24 13 13 15 15 8 8 15 15 8 8 8 13 13 13 13 13 16 16 12 12 16 16 12 12 12 13 13 13 9 9 8 8 3 3 12 12 3 3 8 8 3 3 3 6 6 6 9 9 9 22 22 22 23 23 23 10 10 25 25 26 26 11 11 18 18 11 11 17 17 14 14 33 33 14 14 34 34 17 17 35 35 18 18 36 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 16 16 8 8 9 9 8 8 8 8 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 12 8 12 6 10 6 10 6 7 6 7 2 5 2 5 27 28 29 27 28 29 1 7 1 7 2 4 2 4 30 31 32 30 31 32 4 7 3 10 4 6 4 6 1 5 1 5 11 22 23 11 22 23 14 25 26 14 25 26 14 25 26 17 18 17 18 17 18 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 0.2622 -179.3998 177.5925 -2.0694 -0.1494 -179.1658 -177.4426 3.541 -179.8636 0.0402 0.3049 -179.7913 -179.8406 0.2234 -0.0076 -179.9435 179.3789 59.2178 -60.4671 -0.4525 -120.6136 119.7015 179.5999 -0.3564 -0.3298 179.714 -179.9845 -0.0479 -0.0534 179.8832 -0.4203 -120.8386 119.9363 179.6417 59.2235 -60.0017 -179.8816 0.2065 -0.0323 178.993 179.7876 -0.2953 -0.5196 179.3975 0.2834 -179.7626 -179.3224 0.6316 -52.6528 70.5737 -174.1405 128.453 -108.3205 6.9653 71.1362 -52.6586 -167.8183 -52.7139 -176.5087 68.3316 -169.2872 66.918 -48.2417 -110.0096 69.3185 13.0031 -167.6688 130.3158 -50.356 178.8544 -1.5655 -0.4872 179.0929 -179.0361 1.5616 0.3119 -179.0903 0.2454 -179.6467 -179.3341 0.7738 0.1059 -179.7637 179.508 -0.3616 0.1813 -179.9149 -179.9269 -0.0231 -0.3551 179.7412 179.5144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 268.18609999999984 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7.966745 9.413504 8.307891 9.708198 9.188405 8.508833 8.487973 6.113696 8.260604 9.661797 4.876361 5.942985 5.658096 1.810097 1.785804 0.000000 4.846732 7.933181 3.330151 6.233535 6.131228 4.816566 4.269527 5.039319 3.769210 3.811289 2.773939 4.912141 6.747848 2.179822 7.252114 7.144654 1.097043 3.435424 2.177314 3.917815 3.441756 4.433284 4.616807 2.828541 2.419213 3.616709 8.129841 7.618094 7.007335 6.866356 8.068385 7.480399 0.000000 6.886994 9.790078 4.435679 7.693443 8.116878 5.521151 5.814646 6.320520 4.238062 3.173459 2.756378 6.836899 8.544739 2.181997 8.466021 9.321679 3.436035 1.097636 3.919027 2.174328 3.441821 2.580583 3.929566 3.947334 3.809849 2.669524 9.508858 8.240545 8.441693 9.096466 9.887514 10.038083 4.345962 0.000000 5.011930 9.169959 4.698179 7.821593 7.008793 6.734659 5.521982 6.675530 5.587587 5.687483 4.743632 5.657867 8.003343 3.454504 9.065316 7.665545 2.177854 3.916820 1.095383 3.438648 2.179447 5.935628 6.675706 3.799857 4.759325 5.457809 9.849873 9.428198 9.024649 7.042576 8.562983 8.100367 2.501284 5.014400 0.000000 7.012973 10.824466 5.542895 9.034869 8.806884 7.259824 6.794719 7.694866 5.918101 5.282856 4.731615 7.399079 9.574938 3.454350 10.068694 9.735677 3.916557 2.176185 3.437713 1.095741 2.180051 4.718181 6.220899 4.698636 5.593735 4.877833 11.022027 9.943993 10.183123 9.239495 10.304895 10.516453 5.013515 2.498994 4.346372 0.000000 6.165335 10.552668 5.655571 9.095166 8.319175 7.763051 6.675733 7.849317 6.462016 6.258619 5.473967 6.884798 9.341592 3.949439 10.333001 8.983883 3.444750 3.444029 2.180637 2.182785 1.095304 6.054230 7.308786 4.641983 5.957947 5.938793 11.176828 10.465128 10.438125 8.292212 9.692991 9.645107 4.346846 4.346258 2.513977 2.514387 0.000000 0.6168646 0.1711729 0.1401283 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10877 LenP2D= 34812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.03D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -949.062189560655 -948.770580522656 0.291609037999 -949.356994033984 -0.586413511328 -949.443914536552 -0.086920502569 -949.467609316951 -0.023694780399 -949.475108990253 -0.007499673301 -949.475868874574 -0.000759884321 -949.475921118204 -0.000052243629 -949.475932966948 -0.000011848745 -949.475868483301 0.000064483647 -949.475869371617 -0.000000888315 -949.475868969487 0.000000402129 -949.475870927271 -0.000001957784 -949.475871028908 -0.000000101637 -949.475871033590 -0.000000004682 -949.475871033714 -0.000000000124 -949.475871033807 -0.000000000093 -949.475871033811 -0.000000000004 -949.475871034 18 9.454840641346e+02 -5.446517312676e+03 1.934628528559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72490014e+00 -3.45854691e-01 2.62043222e-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 35 36 37 8 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 1 1 0.029293502 0.019186328 -0.072398541 -0.066251784 0.002561194 0.009460283 -0.020327317 -0.002593010 0.015015761 0.005226900 -0.001039589 0.001781724 -0.004449150 -0.000013496 0.006315433 0.003894305 0.000273667 -0.003659902 -0.004810237 -0.001870172 0.009778662 0.008198254 0.004819029 -0.019227189 -0.011993510 0.003909826 0.003871781 0.002522453 0.004975279 0.019012804 0.007331394 -0.014528129 0.004749941 -0.021884053 -0.016342721 0.060674550 0.056352768 -0.003127037 -0.004547718 -0.002253574 -0.008050141 0.007765741 -0.001940351 -0.000180739 0.000958699 0.000369940 0.003325557 -0.000950067 -0.003502810 -0.003951178 -0.001508919 0.002579678 0.002779709 0.002633525 -0.005730638 -0.003981163 -0.011014755 0.008688714 0.008005676 -0.000737747 0.002903749 0.003080443 -0.010437406 0.000120733 -0.003165365 -0.001751265 -0.004136990 0.002089152 -0.008408281 0.008068013 0.000448388 -0.005839288 0.000133361 0.004028315 -0.000569197 -0.001484646 0.003467748 -0.000105811 0.005104223 0.001052496 -0.004867134 0.000741276 -0.000191884 -0.001162811 0.000833066 0.000689305 -0.000906351 0.002463095 -0.003634966 0.004922425 0.002368565 -0.002793187 0.002092014 -0.000564237 -0.000742123 0.000323326 -0.003299392 -0.003029981 0.001602138 0.002593018 0.001637356 0.005155275 -0.001714449 -0.001165522 -0.003149359 0.003323381 0.002746687 -0.000661401 0.001232750 0.001324249 -0.004210941 0.072398541 0.014042813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -949.488502885647 -949.488716605320 -0.000213719673 -949.488715785008 0.000000820312 -949.488729801719 -0.000014016712 -949.488728206551 0.000001595168 -949.488730804087 -0.000002597536 -949.488732066835 -0.000001262748 -949.488732381879 -0.000000315044 -949.488732382933 -0.000000001053 -949.488732383404 -0.000000000471 -949.488732383447 -0.000000000043 -949.488732383458 -0.000000000011 -949.488732383 12 9.449879771591e+02 -5.423636450644e+03 1.923405738967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.744036 -18.741503 -14.070174 -14.065104 -14.056592 -14.008503 -10.038393 -10.017995 -9.988516 -9.982795 -9.953418 -9.932386 -9.930421 -9.929499 -9.923905 -9.921771 -9.921083 -9.920571 -9.920341 -9.920224 -9.919703 -0.983192 -0.960612 -0.949007 -0.891355 -0.855695 -0.818896 -0.795123 -0.750752 -0.718577 -0.689423 -0.686551 -0.662160 -0.648158 -0.612589 -0.597866 -0.577607 -0.567132 -0.560744 -0.540947 -0.517946 -0.495406 -0.473843 -0.467250 -0.449647 -0.438769 -0.428268 -0.422030 -0.411921 -0.405992 -0.402331 -0.398740 -0.393067 -0.386406 -0.378201 -0.373447 -0.366088 -0.353072 -0.351078 -0.344835 -0.342171 -0.341054 -0.333947 -0.328634 -0.310285 -0.309114 -0.291963 -0.250317 -0.248974 -0.241719 -0.235599 -0.233552 -0.229483 -0.211218 -0.195609 -0.071785 -0.054516 -0.053305 -0.025651 -0.010514 0.057986 0.069108 0.073598 0.078156 0.081703 0.083472 0.087482 0.093934 0.101438 0.113240 0.118317 0.124100 0.124948 0.132842 0.139093 0.142055 0.145260 0.150166 0.156824 0.163790 0.171723 0.173531 0.175367 0.180497 0.181328 0.188587 0.196754 0.198729 0.206168 0.210840 0.218250 0.226712 0.240835 0.249488 0.255393 0.259981 0.264683 0.270095 0.276354 0.281458 0.285204 0.294353 0.302584 0.305784 0.314382 0.317276 0.323912 0.329520 0.334730 0.339025 0.344252 0.345217 0.348594 0.354987 0.359438 0.360786 0.368666 0.377482 0.382803 0.390948 0.398221 0.399921 0.414288 0.417485 0.419540 0.427294 0.440360 0.446937 0.452345 0.460593 0.469852 0.477444 0.483853 0.495150 0.505910 0.513939 0.530812 0.537249 0.547455 0.571487 0.591107 0.597950 0.603144 0.606502 0.618275 0.635456 0.644795 0.646940 0.663334 0.690988 0.694619 0.711182 0.733491 0.739705 0.777424 0.783576 0.790794 0.807313 0.821568 0.832522 0.845902 0.863990 0.872527 0.881403 0.893615 0.905162 0.907650 0.923292 0.927007 0.948513 0.958727 0.976396 0.991786 1.005664 1.008098 1.032007 1.057304 1.067960 1.084741 1.088323 1.099141 1.117215 1.128762 1.147094 1.152442 1.162066 1.174465 1.195110 1.217597 1.236859 1.273144 1.286595 1.325798 1.360164 1.422779 1.439678 1.449493 1.480815 1.520744 1.680208 1.714368 22.295199 22.359872 22.398837 22.465118 22.520682 22.539352 22.554567 22.562635 22.583917 22.607508 22.647350 22.652041 22.660532 22.699223 22.760280 31.465668 31.484707 31.501961 31.559733 41.553876 41.564113 29.117655 29.117555 22.043851 22.044949 22.045811 22.046555 15.958966 15.956277 15.955934 15.952669 15.951379 15.955813 15.957100 15.956476 15.957163 15.955808 15.955787 15.954968 15.956994 15.954933 15.956234 2.115599 2.007668 2.463258 2.201245 2.185901 2.112888 1.471678 1.524537 1.670928 1.595698 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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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13253 0.85917 0.97268 0.86631 1.26977 1.05765 1.04621 0.43351 0.38929 0.24033 1.13251 0.85919 0.97172 0.85976 1.02445 1.08210 1.27634 0.22865 0.40491 0.43038 1.15916 0.83104 0.83218 0.75093 0.99243 1.11333 1.01299 0.16095 0.41223 0.14776 1.15913 0.83109 0.82132 0.70664 0.96723 1.15411 0.98204 0.04191 0.39120 0.10896 1.15926 0.83099 0.82728 0.71847 0.97025 1.13093 0.96305 0.09275 0.41943 0.10760 1.15979 0.83026 0.88683 0.76109 0.88640 0.91647 1.11234 -0.07831 0.30205 0.30133 1.17413 0.81407 0.74627 0.31574 0.81216 0.91807 0.92852 -0.03302 0.21541 -0.01526 1.17425 0.81405 0.76434 0.31464 0.85039 0.84987 0.90505 -0.05374 0.20066 0.10781 1.17443 0.81409 0.77589 0.31294 0.92558 0.80912 0.79697 -0.08660 0.19097 0.08534 1.17423 0.81418 0.72233 0.66531 0.86316 0.90362 0.92094 0.10597 0.15302 0.18377 1.17426 0.81420 0.72088 0.69984 0.91257 0.88652 0.87335 0.22084 0.16369 0.10960 1.17447 0.81393 0.78298 0.22847 0.84286 0.78134 0.88453 0.11362 0.16720 0.08991 1.17443 0.81437 0.78526 0.16376 0.86361 0.80475 0.83607 0.04948 0.16365 0.14014 1.17442 0.81401 0.75467 0.39853 0.83715 0.83376 0.90499 -0.00224 -0.00986 -0.16861 1.17423 0.81436 0.73562 0.70879 0.97096 0.95865 0.76580 0.19492 0.20839 0.08432 1.17424 0.81434 0.73558 0.70135 0.87589 0.94917 0.86742 0.12583 0.21169 0.14450 1.17440 0.81405 0.75104 0.55548 0.85009 0.85017 0.91231 0.24697 0.23924 0.04785 1.17439 0.81405 0.75082 0.55468 0.84105 0.84018 0.93129 0.16257 0.16414 0.15650 1.17443 0.81415 0.75684 0.52238 0.83429 0.83347 0.93266 0.12007 0.12023 0.10821 1.17442 0.81414 0.75620 0.52759 0.84571 0.84385 0.91214 0.19632 0.19377 -0.03774 1.17442 0.81417 0.75566 0.53818 0.83317 0.83432 0.93446 0.12259 0.12499 0.10494 0.50942 0.25303 0.50872 0.23637 0.47777 0.15627 0.51262 0.25956 0.51120 0.25355 0.50327 0.22507 0.50928 0.24464 0.50937 0.24546 0.50407 0.22844 0.50854 0.24140 0.50861 0.24223 0.51510 0.23526 0.51584 0.24920 0.51489 0.24929 0.51554 0.25518 0.51503 0.24999 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 35 36 37 O 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 H H -0.267451 -0.270009 -0.412996 -0.163619 -0.220030 -0.078264 0.123900 0.072688 0.201270 -0.506537 -0.575742 0.120686 0.204464 0.463176 -0.616043 -0.600015 -0.441578 -0.389667 -0.216719 -0.226383 -0.236911 0.237549 0.254914 0.365955 0.227816 0.235249 0.271660 0.246084 0.245173 0.267493 0.250051 0.249155 0.249643 0.234965 0.235815 0.229277 0.234980 0.00000 1.91597725e+00 -4.21146586e-01 3.83228314e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8699 -1.0704 0.9741 5.0804 -126.4377 -121.5108 -120.5406 5.9527 1.8985 0.8757 -3.6080 1.3189 2.2891 5.9527 1.8985 0.8757 106.7611 -43.3336 8.3488 -9.9141 5.4215 -20.0522 4.2565 -22.0488 4.9261 -3.4112 -7681.1998 -618.4846 -2193.8512 840.5490 835.7006 555.8311 58.8012 461.3511 92.0237 -1288.2329 -1370.2073 -486.5267 -104.9559 228.0933 198.0829 0 -949.4887324 3.869E-9 5.365E-5 -2.6824526,0.9805912,1.7018615,4.4256679,1.4114552,0.6510356 C01 [X(C15H16N4O2)] 1.9159772 -0.4211466 0.3832283 @ 0.000032178 -0.000010730 -0.000024826 0.000140028 -0.000009023 -0.000031510 -0.000038770 0.000023805 -0.000012524 -0.000062845 0.000032357 -0.000067323 0.000221115 0.000000820 -0.000146395 -0.000065513 0.000006497 -0.000022642 0.000031410 -0.000055282 0.000106741 0.000149660 0.000007903 0.000032459 -0.000006628 -0.000004537 0.000010291 -0.000023267 -0.000051533 -0.000024946 0.000007273 0.000027736 0.000009828 -0.000197952 0.000050353 -0.000029156 -0.000213750 -0.000028350 0.000266644 0.000000639 -0.000020206 0.000013710 0.000013691 -0.000000574 0.000002473 -0.000004742 -0.000022101 -0.000003609 -0.000017494 0.000001998 -0.000006501 0.000002986 -0.000000612 0.000004155 -0.000010514 -0.000014117 -0.000013145 0.000011074 0.000006930 -0.000005929 0.000005020 0.000005131 -0.000008355 0.000002268 0.000009577 -0.000000338 0.000004193 0.000003532 -0.000009067 0.000014457 0.000014349 -0.000028148 -0.000001872 -0.000007778 -0.000002673 -0.000004099 0.000004689 0.000007419 0.000003734 0.000001340 0.000008382 -0.000001091 0.000000262 -0.000000787 -0.000006269 0.000002957 0.000000899 -0.000010688 0.000021898 -0.000010176 0.000013678 0.000008065 -0.000006247 0.000015954 0.000006194 -0.000001813 -0.000006431 -0.000011021 0.000003666 0.000001172 -0.000001103 0.000010104 -0.000007082 -0.000002664 -0.000006373 0.000007587 0.000001511 -0.000004872 0.000000889 0.000001727 -0.000009418 268.18609999999984 AuxInfo=1/0/N:15,16,21,19,20,17,18,11,10,14,9,7,8,12,13,3,6,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:37O1O1NNNN2C3C3C3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3s6;s9;s10;s1s5s7;s2s4s5;s11;s4;s5;s14;s14;s17;s18;s19s20;s10;s10;s3;s11;s11;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000225183 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.18609999999984 0 1 AuxInfo=1/0/N:15,16,21,19,20,17,18,11,10,14,9,7,8,12,13,3,6,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:37O1O1NNNN2C3C3C3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3s6;s9;s10;s1s5s7;s2s4s5;s11;s4;s5;s14;s14;s17;s18;s19s20;s10;s10;s3;s11;s11;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28809.inp" -scrdir="/scratch/" chk=000225183-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225183 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 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| 0.000260 0.000079 0.097298 0.028414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.075870e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1605.7539714296 242 568 242 75 75 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 37 37 37 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 0 0 0 268.18609999999984 AuxInfo=1/0/N:15,16,21,19,20,17,18,11,10,14,9,7,8,12,13,3,6,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:37O1O1NNNN2C3C3C3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3s6;s9;s10;s1s5s7;s2s4s5;s11;s4;s5;s14;s14;s17;s18;s19s20;s10;s10;s3;s11;s11;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723282 0.000000 3.115020 5.447786 0.000000 4.202708 2.347579 3.550124 0.000000 2.378658 2.344951 3.743609 2.419157 0.000000 4.728060 4.821790 2.273749 2.482088 4.123153 0.000000 2.420085 4.087553 1.398211 2.435101 2.372637 2.309580 0.000000 3.692823 3.588924 2.220063 1.386471 2.743537 1.389879 1.402588 0.000000 4.419048 5.764449 1.388154 3.534806 4.540121 1.366874 2.250221 2.180889 0.000000 5.671201 7.226554 2.561017 4.943682 6.031223 2.533427 3.702667 3.639005 1.501611 0.000000 6.033401 8.170729 3.173734 5.979269 6.767408 3.721771 4.442740 4.652616 2.584944 1.562793 0.000000 1.269567 3.700080 2.581756 2.933943 1.442728 3.682215 1.437558 2.507841 3.665593 5.074533 5.664269 0.000000 3.711729 1.264641 4.185053 1.416779 1.425290 3.744249 2.823301 2.423421 4.566880 6.050446 6.966183 2.567763 0.000000 5.562813 8.564051 3.200016 6.554105 6.815128 4.567150 4.554304 5.184209 3.242057 2.589975 1.524711 5.518383 7.311309 0.000000 5.677884 2.828316 4.689122 1.475179 3.781626 2.973789 3.785076 2.486348 4.288355 5.485233 6.623541 4.409027 2.501295 7.451316 0.000000 2.820877 2.724804 5.048498 3.747174 1.480803 5.603956 3.746016 4.223150 5.970054 7.445199 8.097060 2.501295 2.454749 7.995382 4.955985 0.000000 4.971767 8.386219 3.318227 6.616336 6.473315 5.025338 4.465790 5.327235 3.792691 3.619076 2.567188 5.140157 7.154029 1.419706 7.668884 7.494720 0.000000 6.176756 9.423242 3.978382 7.428705 7.601337 5.416717 5.355973 6.045365 4.060822 3.255195 2.556324 6.253894 8.160932 1.421083 8.337822 8.734284 2.439066 0.000000 5.069895 9.077110 4.155678 7.515324 6.964811 6.151569 5.190404 6.267933 4.904312 4.817545 3.869684 5.563102 7.857719 2.466626 8.696626 7.786296 1.415368 2.821458 0.000000 6.260486 10.045951 4.701226 8.241363 8.027574 6.475400 5.975978 6.890176 5.114414 4.548446 3.859830 6.609527 8.787115 2.465218 9.293004 8.989980 2.820840 1.412181 2.443612 0.000000 5.740011 9.885523 4.779419 8.282086 7.732902 6.799000 5.903523 6.990907 5.475231 5.200799 4.378698 6.292630 8.648235 2.854138 9.458238 8.541756 2.451083 2.450745 1.413222 1.415228 0.000000 5.937812 7.722018 2.955138 5.488452 6.451695 3.178647 4.140229 4.191769 2.149364 1.108204 2.187825 5.439484 6.541705 2.779518 6.056817 7.825861 3.982658 2.927021 4.970908 4.170449 5.051086 0.000000 6.498687 7.397482 3.404578 5.053704 6.526361 2.577940 4.324930 3.905648 2.096687 1.103350 2.195594 5.752848 6.310645 3.520040 5.295019 7.987522 4.555907 4.178403 5.825632 5.532855 6.238619 1.776342 0.000000 3.058302 6.235659 1.022066 4.498192 4.299339 3.255755 2.159179 3.211815 2.159979 2.884945 3.103348 2.949102 4.974227 2.645894 5.693665 5.441596 2.592653 3.312829 3.225373 3.830461 3.794662 3.111306 3.896801 0.000000 6.015565 7.901235 3.340993 5.774978 6.597782 3.693096 4.414545 4.542299 2.784755 2.187563 1.105329 5.590293 6.741898 2.172668 6.379425 7.909138 2.665603 3.459176 4.075479 4.631896 4.882046 3.094425 2.564871 3.387983 0.000000 7.124090 9.133550 4.223732 6.883365 7.826395 4.511331 5.491853 5.586603 3.484544 2.162354 1.106992 6.747890 7.950928 2.161169 7.385193 9.177832 3.334293 2.788331 4.535118 4.146041 4.863500 2.535735 2.414164 4.148926 1.776840 0.000000 6.101427 2.311064 5.585478 2.089122 3.934424 4.041907 4.524192 3.367549 5.323391 6.566825 7.681305 4.864250 2.516310 8.456601 1.099593 4.844978 8.587140 9.348228 9.556507 10.247371 10.344773 7.121036 6.394571 6.561364 7.401575 8.466108 0.000000 6.144891 3.589694 4.839512 2.123135 4.411333 2.947774 4.117378 2.789621 4.262987 5.308932 6.618207 4.893711 3.227606 7.500817 1.102885 5.624266 7.906129 8.249000 8.947094 9.252068 9.573433 5.730826 5.027669 5.850007 6.529550 7.288479 1.807208 0.000000 6.143098 3.580771 4.853928 2.124059 4.408091 2.961427 4.126202 2.799049 4.278858 5.333416 6.335383 4.894404 3.222982 7.307374 1.103000 5.617674 7.523941 8.309355 8.658742 9.350068 9.510131 6.055867 5.011135 5.853837 5.951703 7.032793 1.806887 1.791418 0.000000 2.271412 3.803125 5.039984 4.507559 2.089952 6.021991 3.904208 4.699275 6.148321 7.559013 8.072655 2.486531 3.362360 7.765498 5.832938 1.099884 7.146993 8.429509 7.249289 8.521144 7.957374 7.881002 8.228555 5.226569 7.931945 9.170220 5.839043 6.455725 6.452289 0.000000 3.585400 2.684647 5.687147 4.063294 2.127918 6.072035 4.372723 4.701001 6.533264 8.008765 8.806786 3.233367 2.730524 8.735789 5.117311 1.102186 8.343806 9.378127 8.624405 9.632789 9.272180 8.295278 8.509170 6.124315 8.698289 9.863922 4.864813 5.663407 5.930160 1.810833 0.000000 3.573481 2.696707 5.687312 4.067273 2.128880 6.071774 4.372922 4.702426 6.532630 8.012048 8.581969 3.228645 2.737326 8.554021 5.123251 1.102379 7.966745 9.413504 8.307891 9.708198 9.188405 8.508832 8.487972 6.113695 8.260604 9.661797 4.876361 5.942985 5.658096 1.810096 1.785804 0.000000 4.846732 7.933181 3.330151 6.233535 6.131227 4.816566 4.269527 5.039319 3.769211 3.811289 2.773940 4.912141 6.747848 2.179821 7.252113 7.144654 1.097043 3.435425 2.177314 3.917815 3.441757 4.433284 4.616806 2.828541 2.419213 3.616709 8.129841 7.618094 7.007335 6.866356 8.068385 7.480399 0.000000 6.886994 9.790078 4.435679 7.693443 8.116878 5.521151 5.814646 6.320519 4.238062 3.173460 2.756378 6.836899 8.544739 2.181998 8.466021 9.321679 3.436035 1.097635 3.919028 2.174328 3.441821 2.580583 3.929567 3.947335 3.809849 2.669524 9.508859 8.240545 8.441694 9.096466 9.887514 10.038082 4.345962 0.000000 5.011930 9.169960 4.698180 7.821593 7.008793 6.734660 5.521983 6.675530 5.587587 5.687483 4.743633 5.657868 8.003344 3.454504 9.065316 7.665546 2.177854 3.916820 1.095383 3.438648 2.179447 5.935629 6.675706 3.799857 4.759325 5.457809 9.849874 9.428198 9.024650 7.042576 8.562984 8.100367 2.501285 5.014400 0.000000 7.012973 10.824467 5.542896 9.034869 8.806884 7.259824 6.794719 7.694866 5.918101 5.282856 4.731615 7.399079 9.574938 3.454350 10.068693 9.735677 3.916557 2.176185 3.437713 1.095742 2.180051 4.718182 6.220899 4.698636 5.593735 4.877832 11.022027 9.943993 10.183123 9.239495 10.304895 10.516453 5.013515 2.498994 4.346371 0.000000 6.165335 10.552669 5.655572 9.095166 8.319175 7.763051 6.675734 7.849317 6.462016 6.258619 5.473967 6.884798 9.341593 3.949438 10.333001 8.983883 3.444750 3.444030 2.180637 2.182784 1.095304 6.054230 7.308785 4.641983 5.957946 5.938793 11.176828 10.465128 10.438126 8.292212 9.692991 9.645107 4.346846 4.346258 2.513976 2.514387 0.000000 C15H16N4O2 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 0 0 0 268.18609999999984 AuxInfo=1/0/N:15,16,21,19,20,17,18,11,10,14,9,7,8,12,13,3,6,4,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:37O1O1NNNN2C3C3C3CCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3s6;s9;s10;s1s5s7;s2s4s5;s11;s4;s5;s14;s14;s17;s18;s19s20;s10;s10;s3;s11;s11;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6168645 0.1711729 0.1401283 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= 12561 NPrTT= 64750 LenC2= 10877 LenP2D= 34812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.03D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -949.073246160149 -948.661885373452 0.411360786698 -949.260452049073 -0.598566675621 -949.475826103687 -0.215374054615 -949.480653259353 -0.004827155666 -949.488246681665 -0.007593422311 -949.488658757571 -0.000412075907 -949.488773726247 -0.000114968676 -949.488801449223 -0.000027722976 -949.488804564449 -0.000003115226 -949.488695832539 0.000108731910 -949.488697975230 -0.000002142691 -949.488696794174 0.000001181056 -949.488698777811 -0.000001983637 -949.488698826698 -0.000000048887 -949.488698828827 -0.000000002129 -949.488698829100 -0.000000000273 -949.488698829218 -0.000000000118 -949.488698829267 -0.000000000050 -949.488698829 19 9.449882446904e+02 -5.423636649746e+03 1.923405734797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 5.17D+02 1.40D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.17D+02 3.14D+00. 111 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 6.03D-01 9.00D-02. 111 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.22D-04 1.55D-03. 82 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 6.79D-08 2.13D-05. 15 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 6.28D-12 2.92D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.76D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 543 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.389 -4.201 216.439 21.708 2.861 122.090 399.653 -28.755 466.892 59.819 9.003 226.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4183.300S 2017-12-10T10:42:48.000+01:00 -18.74404 -18.74151 -14.07017 -14.06510 -14.05660 -14.00850 -10.03840 -10.01800 -9.98852 -9.98280 -9.95341 -9.93238 -9.93042 -9.92950 -9.92391 -9.92176 -9.92107 -9.92056 -9.92034 -9.92022 -9.91969 -0.98319 -0.96061 -0.94901 -0.89136 -0.85570 -0.81890 -0.79511 -0.75075 -0.71858 -0.68942 -0.68655 -0.66216 -0.64816 -0.61259 -0.59787 -0.57761 -0.56713 -0.56074 -0.54094 -0.51795 -0.49541 -0.47383 -0.46725 -0.44965 -0.43877 -0.42827 -0.42203 -0.41192 -0.40599 -0.40233 -0.39874 -0.39307 -0.38641 -0.37820 -0.37345 -0.36609 -0.35307 -0.35108 -0.34483 -0.34217 -0.34106 -0.33395 -0.32862 -0.31028 -0.30911 -0.29197 -0.25032 -0.24897 -0.24172 -0.23560 -0.23356 -0.22949 -0.21122 -0.19561 -0.07179 -0.05452 -0.05330 -0.02565 -0.01051 0.05799 0.06911 0.07360 0.07815 0.08170 0.08348 0.08748 0.09393 0.10143 0.11324 0.11832 0.12410 0.12494 0.13285 0.13910 0.14205 0.14527 0.15017 0.15682 0.16380 0.17170 0.17355 0.17536 0.18052 0.18133 0.18857 0.19675 0.19873 0.20615 0.21083 0.21830 0.22671 0.24084 0.24946 0.25540 0.25998 0.26468 0.27012 0.27636 0.28147 0.28524 0.29437 0.30255 0.30578 0.31439 0.31729 0.32389 0.32951 0.33472 0.33901 0.34425 0.34524 0.34859 0.35501 0.35944 0.36078 0.36867 0.37750 0.38277 0.39104 0.39823 0.39992 0.41432 0.41744 0.41955 0.42729 0.44035 0.44693 0.45232 0.46061 0.46987 0.47745 0.48385 0.49512 0.50594 0.51396 0.53081 0.53724 0.54744 0.57150 0.59110 0.59797 0.60315 0.60649 0.61827 0.63547 0.64478 0.64700 0.66334 0.69098 0.69462 0.71117 0.73349 0.73968 0.77743 0.78357 0.79077 0.80729 0.82155 0.83253 0.84591 0.86398 0.87251 0.88141 0.89361 0.90515 0.90763 0.92330 0.92700 0.94851 0.95873 0.97640 0.99175 1.00564 1.00813 1.03199 1.05733 1.06796 1.08474 1.08831 1.09915 1.11722 1.12876 1.14710 1.15245 1.16205 1.17444 1.19509 1.21760 1.23690 1.27315 1.28658 1.32578 1.36014 1.42276 1.43967 1.44948 1.48083 1.52075 1.68021 1.71435 22.29521 22.35987 22.39883 22.46511 22.52069 22.53936 22.55457 22.56264 22.58392 22.60751 22.64736 22.65205 22.66054 22.69922 22.76029 31.46567 31.48471 31.50196 31.55973 41.55387 41.56411 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 35 36 37 O 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 H H -0.267468 -0.269935 -0.413116 -0.163369 -0.219999 -0.078204 0.124153 0.072519 0.201259 -0.506605 -0.575787 0.120625 0.204202 0.463088 -0.616084 -0.599897 -0.441751 -0.389408 -0.216756 -0.226452 -0.236842 0.237570 0.254892 0.365944 0.227854 0.235269 0.271687 0.246102 0.245155 0.267463 0.250030 0.249130 0.249672 0.234949 0.235851 0.229301 0.234961 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C C C C C C C C C C C -0.267468 -0.269935 -0.047172 -0.163369 -0.219999 -0.078204 0.124153 0.072519 0.201259 -0.014142 -0.112664 0.120625 0.204202 0.463088 0.146860 0.166725 -0.192080 -0.154459 0.019094 0.002849 -0.001882 0.00000 -1.82738911e+00 -8.09111265e-01 -3.69754008e-02 2.39388885e+02 -4.20113170e+00 2.16439333e+02 2.17083085e+01 2.86148338e+00 1.22089853e+02 -11.5948 -5.9738 -0.6526 -0.0005 -0.0001 0.0002 7.6144 26.4879 41.4386 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.9870 26.4180 41.4227 64.3130 81.3804 97.2782 104.0983 109.2894 118.0226 155.1473 185.0562 191.8983 250.3513 290.0319 302.4806 329.8533 340.7982 350.4871 373.3479 383.8542 395.8397 403.1104 449.3121 482.0895 497.0883 514.6138 556.4319 616.5428 639.8875 655.7067 681.7840 701.5421 703.6561 709.8868 713.9820 744.2279 755.0975 763.7676 767.7465 860.1576 894.7318 927.6733 934.9338 938.1260 965.0267 981.4296 987.7856 990.8617 1000.4136 1010.6124 1027.9002 1041.0747 1083.1794 1106.9539 1130.0693 1131.8986 1156.8502 1174.2499 1177.9607 1188.7966 1198.7079 1210.3745 1227.5468 1228.4285 1264.5470 1300.9935 1304.5892 1324.3751 1333.4336 1371.8503 1379.6292 1387.1115 1417.1707 1427.9837 1439.0348 1458.1896 1461.9127 1472.0102 1473.2873 1478.3580 1479.1090 1482.6399 1485.5514 1526.2369 1577.8791 1590.2186 1611.4140 1614.2633 1658.4463 2986.1191 2993.9610 3006.6550 3011.1672 3055.9021 3074.6003 3095.5633 3102.8272 3114.8614 3121.6630 3136.8001 3137.2055 3138.4343 3149.3849 3167.7854 3547.9361 5.4110 4.4873 4.6154 4.0746 1.0507 5.0418 3.7186 1.3885 2.7507 4.3140 4.2686 5.0224 3.9022 3.1099 4.1677 3.9871 3.0031 4.1056 4.0696 5.6155 5.3464 2.8397 5.4449 6.3203 4.5891 6.2431 2.9443 6.3052 5.6109 5.0797 6.2291 1.4166 7.2595 1.7465 5.0661 10.8481 2.4059 2.5898 3.4962 1.2480 1.6795 3.5084 2.6035 1.9346 3.0712 1.3905 3.9252 4.6894 1.3286 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