Gaussian 09 GINC-KIMIK2031 CBGUSER 000252202 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 294.2100999999998 0 1 AuxInfo=1/0/N:22,23,20,21,18,19,16,12,10,15,14,17,13,11,7,6,9,8,1,4,3,2,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2,20.2,21.2,22.2/rA:38N2N2N2N2NNNNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;s5;;s1;s2s3s10;s1;s2s4;s4s6s10;s3s7s12;s13;s5s9s12;s16;s16;s18;s19;s5;s20s21;s18;s19;s20;s21;s6;s6;s7;s7;s22;s22;s22;s23;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4502.inp" -scrdir="/scratch/" chk=000252202.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252202 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 16 16 18 18 19 19 20 20 21 21 22 22 22 23 10 12 11 13 11 15 13 14 8 17 22 14 28 29 15 30 31 36 37 17 38 11 14 15 17 16 18 19 20 24 21 25 23 26 23 27 32 33 34 35 1.3742 1.3236 1.3789 1.3593 1.3812 1.359 1.3857 1.3664 1.4297 1.457 1.4919 1.3726 1.0095 1.0089 1.3789 1.0143 1.012 1.0264 1.0247 1.2889 1.0199 1.4498 1.4508 1.4729 1.4988 1.4825 1.4073 1.4068 1.3965 1.0957 1.3963 1.0932 1.3984 1.0887 1.3989 1.0883 1.101 1.1017 1.1057 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 11 13 8 8 17 14 14 28 15 15 30 5 5 36 17 1 1 11 2 2 3 1 1 15 2 2 4 4 4 6 3 3 7 13 13 18 5 5 9 16 16 20 16 16 21 18 18 23 19 19 23 5 5 5 32 32 33 20 20 21 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 12 13 15 14 17 22 22 28 29 29 30 31 31 36 37 37 38 11 14 14 3 10 10 15 17 17 4 16 16 6 10 10 7 12 12 18 19 19 9 12 12 20 24 24 21 25 25 23 26 26 23 27 27 32 33 34 33 34 34 21 35 35 117.9872 117.9819 117.7626 118.4544 110.5583 114.6706 117.3988 120.1311 120.2868 118.1275 118.2277 119.2993 115.9847 107.4549 112.8942 107.4178 119.7709 122.0834 121.3849 116.5298 119.0476 121.2762 119.6744 121.228 118.1119 120.5971 124.9324 117.9473 117.1195 117.4357 120.8047 121.7448 117.1403 121.2226 121.5373 119.8969 120.4938 119.6093 126.1044 115.9206 117.3225 119.9977 119.8349 120.1673 120.0104 119.9259 120.0637 120.1789 119.7384 120.0827 120.1765 119.8128 120.0107 109.9475 114.3292 108.7334 109.1164 106.5683 107.8406 120.0272 119.9938 119.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 13 13 11 11 15 15 11 11 14 14 13 13 17 17 22 22 8 8 22 22 8 8 8 17 17 17 28 28 29 29 30 30 31 31 38 38 1 1 14 14 1 1 11 11 1 1 17 17 1 1 15 15 2 2 4 4 13 13 19 19 13 13 18 18 16 16 24 24 16 16 25 25 18 18 26 26 19 19 27 27 1 1 1 1 2 2 2 2 3 3 3 3 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 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 10 12 12 11 11 13 13 11 11 15 15 13 13 14 14 8 8 8 8 17 17 17 17 22 22 22 22 22 22 14 14 14 14 15 15 15 15 17 17 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 11 14 15 17 3 10 4 16 2 10 7 12 2 16 6 10 36 37 36 37 9 12 9 12 32 33 34 32 33 34 4 10 4 10 3 12 3 12 5 12 2 3 2 3 4 6 4 6 3 7 3 7 5 9 5 9 18 19 18 19 20 24 20 24 21 25 21 25 23 26 23 26 23 27 23 27 21 35 21 35 20 35 20 35 -0.027 179.4692 -1.6783 -178.8082 178.4323 -1.0685 -0.2529 -179.9269 179.0995 -1.3915 -176.6889 -0.2662 0.9392 -179.3844 178.3448 -0.2827 137.973 -103.7716 -86.538 31.7175 -31.8213 157.7369 -165.969 23.5892 50.0729 -73.0501 166.3946 -177.6018 59.2752 -61.2801 6.4308 -174.9554 172.4147 -8.9715 -10.4208 173.1684 -161.0489 22.5403 11.5851 -178.0922 -178.8597 1.6425 1.621 -177.8768 179.5564 0.9888 -0.9207 -179.4883 1.9199 178.1847 178.9789 -4.7563 -78.8322 109.8529 104.0189 -67.2959 5.4227 -174.5445 -174.277 5.7558 -179.9893 -0.0833 -0.0217 179.8843 179.97 -0.0976 0.0026 179.9351 0.0195 -179.9924 -179.8862 0.1019 0.0188 179.9934 -179.9135 0.061 0.002 -179.996 -179.9861 0.0159 -0.0212 179.9768 -179.9957 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 228 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11649 LenP2D= 36817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.76D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00552 0.00719 0.00877 0.00983 0.01184 0.01284 0.01591 0.01675 0.01693 0.01714 0.01780 0.01880 0.01922 0.01984 0.02000 0.02011 0.02041 0.02058 0.02061 0.02063 0.02075 0.02103 0.02106 0.02115 0.02121 0.02124 0.02182 0.02352 0.03415 0.03531 0.04286 0.07247 0.07289 0.09823 0.13984 0.14626 0.15207 0.15865 0.15975 0.16000 0.16000 0.16000 0.16000 0.16001 0.16035 0.16184 0.16276 0.16599 0.16698 0.21999 0.22001 0.22347 0.23479 0.24074 0.24700 0.24767 0.24943 0.24976 0.24992 0.25002 0.25005 0.25027 0.25052 0.25314 0.26236 0.30613 0.32630 0.33046 0.33169 0.33472 0.33777 0.34163 0.34279 0.34449 0.34905 0.34948 0.34996 0.36112 0.37288 0.37850 0.41028 0.41253 0.41608 0.42239 0.43438 0.43620 0.44849 0.45171 0.45397 0.45771 0.45925 0.46062 0.46132 0.46437 0.47196 0.47486 0.47947 0.48108 0.49926 0.50436 0.51153 0.52086 0.52394 0.58454 0.63898 0.67688 1.02652 RFO step: Lambda=-4.96799382D-08. 1 2 0.00067273 0.00000021 0.00000012 0.00000003 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 R40 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 2.58803 2.55013 2.60828 2.57121 2.58802 2.58569 2.62656 2.55971 2.69564 2.68631 2.78941 2.58766 1.92262 1.92419 2.56509 1.92754 1.99723 1.94634 1.93922 2.50670 1.96530 2.73129 2.73712 2.80331 2.82569 2.81050 2.68626 2.68500 2.66330 2.06761 2.66510 2.06677 2.67648 2.07078 2.67503 2.07103 2.10149 2.09024 2.07340 2.07155 2.07495 2.03832 2.05919 2.04482 1.98448 2.01049 2.19958 2.07978 2.07670 2.12562 2.05790 1.99586 2.22548 1.97385 1.95515 1.97675 1.92943 2.13246 2.10556 2.04499 2.07751 2.11276 2.09287 2.07694 2.09848 2.10695 2.20911 2.04547 2.02858 2.08144 2.11524 2.08651 2.06170 2.12357 2.09790 2.09355 2.10583 2.08381 2.12447 2.10318 2.05384 2.09785 2.05964 2.12570 2.09855 2.06491 2.11972 2.09824 2.09144 2.09350 2.09735 2.09233 2.09351 1.93186 1.91399 1.91520 1.89225 1.91360 1.89644 2.09058 2.09629 2.09631 -0.04294 3.11961 -0.05033 3.13459 3.10934 -0.02184 -0.01673 3.13209 3.13685 -0.01504 3.05840 -0.07888 0.02427 -3.12449 -3.13172 0.00722 1.90544 -2.11823 -0.82432 1.43521 -0.02615 3.05140 2.65105 -0.55458 1.00770 -1.07929 3.12203 -1.66354 2.53266 0.45080 0.00446 -3.13452 3.09678 -0.04221 -0.00376 3.13358 -3.05718 0.08016 -0.01849 -3.09778 -3.07190 0.08020 0.04942 -3.08166 3.07990 -0.06435 -0.04175 3.09718 0.11587 -3.02132 -3.06926 0.07674 -0.23030 2.84979 2.95537 -0.24773 0.00224 -3.13910 -3.13288 0.00896 -3.14089 0.00142 0.00046 -3.14042 3.14030 -0.00223 -0.00105 3.13961 0.00018 -3.14114 3.14103 -0.00029 0.00099 -3.14130 -3.13964 0.00126 -0.00025 -3.14155 3.14107 -0.00022 -0.00034 3.14096 -3.14123 0.00006 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00020 -0.00034 0.00033 0.00028 -0.00016 -0.00014 -0.00001 -0.00036 0.00008 -0.00086 -0.00033 0.00019 0.00006 -0.00010 0.00008 0.00003 0.00039 -0.00104 -0.00067 -0.00056 -0.00013 0.00065 0.00109 -0.00023 -0.00029 -0.00025 -0.00145 -0.00151 -0.00148 -0.00019 -0.00037 0.00037 0.00019 0.00039 -0.00013 0.00000 -0.00052 0.00004 -0.00037 0.00050 0.00005 0.00040 -0.00005 -0.00045 -0.00027 -0.00035 -0.00017 0.00048 0.00102 -0.00020 0.00034 -0.00118 -0.00077 -0.00050 -0.00009 -0.00019 -0.00018 -0.00007 -0.00006 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 2.58808 2.55014 2.60827 2.57122 2.58803 2.58565 2.62656 2.55970 2.69557 2.68626 2.78944 2.58766 1.92261 1.92420 2.56509 1.92752 1.99715 1.94630 1.93919 2.50666 1.96523 2.73124 2.73711 2.80331 2.82571 2.81051 2.68627 2.68501 2.66331 2.06760 2.66512 2.06676 2.67648 2.07078 2.67504 2.07103 2.10145 2.09029 2.07343 2.07155 2.07493 2.03831 2.05919 2.04482 1.98464 2.01068 2.19971 2.07984 2.07662 2.12566 2.05793 1.99599 2.22535 1.97392 1.95523 1.97692 1.92938 2.13246 2.10555 2.04500 2.07752 2.11276 2.09287 2.07692 2.09835 2.10707 2.20911 2.04547 2.02858 2.08149 2.11522 2.08647 2.06165 2.12357 2.09796 2.09356 2.10582 2.08381 2.12440 2.10317 2.05394 2.09785 2.05965 2.12569 2.09855 2.06492 2.11971 2.09824 2.09145 2.09349 2.09734 2.09234 2.09350 1.93180 1.91405 1.91524 1.89230 1.91360 1.89637 2.09058 2.09629 2.09631 -0.04285 3.11981 -0.05067 3.13491 3.10962 -0.02200 -0.01687 3.13208 3.13649 -0.01496 3.05753 -0.07922 0.02445 -3.12444 -3.13182 0.00730 1.90546 -2.11783 -0.82535 1.43454 -0.02671 3.05127 2.65170 -0.55349 1.00747 -1.07958 3.12178 -1.66499 2.53115 0.44932 0.00427 -3.13489 3.09715 -0.04201 -0.00337 3.13345 -3.05718 0.07964 -0.01844 -3.09815 -3.07140 0.08025 0.04982 -3.08171 3.07945 -0.06462 -0.04210 3.09701 0.11635 -3.02030 -3.06945 0.07708 -0.23148 2.84902 2.95487 -0.24782 0.00206 -3.13929 -3.13295 0.00890 -3.14088 0.00145 0.00047 -3.14039 3.14029 -0.00222 -0.00105 3.13962 0.00017 -3.14116 3.14101 -0.00033 0.00100 -3.14132 -3.13965 0.00122 -0.00024 -3.14154 3.14110 -0.00020 -0.00034 3.14096 -3.14121 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.002783 0.000673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.288874e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 13 16 16 18 18 19 19 20 20 21 21 22 22 22 23 10 12 11 13 11 15 13 14 8 17 22 14 28 29 15 30 31 36 37 17 38 11 14 15 17 16 18 19 20 24 21 25 23 26 23 27 32 33 34 35 1.3695 1.3495 1.3802 1.3606 1.3695 1.3683 1.3899 1.3545 1.4265 1.4215 1.4761 1.3693 1.0174 1.0182 1.3574 1.02 1.0569 1.03 1.0262 1.3265 1.04 1.4453 1.4484 1.4834 1.4953 1.4873 1.4215 1.4208 1.4094 1.0941 1.4103 1.0937 1.4163 1.0958 1.4156 1.0959 1.1121 1.1061 1.0972 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 11 13 8 8 17 14 14 28 15 15 30 5 5 36 17 1 1 11 2 2 3 1 1 15 2 2 4 4 4 6 3 3 7 13 13 18 5 5 9 16 16 20 16 16 21 18 18 23 19 19 23 5 5 5 32 32 33 20 20 21 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 12 13 15 14 17 22 22 28 29 29 30 31 31 36 37 37 38 11 14 14 3 10 10 15 17 17 4 16 16 6 10 10 7 12 12 18 19 19 9 12 12 20 24 24 21 25 25 23 26 26 23 27 27 32 33 34 33 34 34 21 35 35 118.8857 116.7869 117.9827 117.1597 113.7025 115.1926 126.0266 119.1623 118.9863 121.7888 117.9092 114.3542 127.5104 113.0934 112.022 113.2597 110.5483 122.1808 120.6396 117.1693 119.0324 121.0523 119.9126 118.9996 120.2339 120.7192 126.5729 117.197 116.2289 119.2577 121.1941 119.5481 118.1268 121.6719 120.2009 119.9516 120.6551 119.3933 121.723 120.5035 117.6763 120.1979 118.0086 121.7935 120.2381 118.3109 121.4509 120.2203 119.8309 119.9487 120.1691 119.8817 119.9492 110.6875 109.6634 109.733 108.4179 109.6415 108.6583 119.7813 120.1088 120.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 12 10 10 13 13 11 11 15 15 11 11 14 14 13 13 17 17 22 22 8 8 22 22 8 8 8 17 17 17 28 28 29 29 30 30 31 31 38 38 1 1 14 14 1 1 11 11 1 1 17 17 1 1 15 15 2 2 4 4 13 13 19 19 13 13 18 18 16 16 24 24 16 16 25 25 18 18 26 26 19 19 27 1 1 1 1 2 2 2 2 3 3 3 3 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 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 10 12 12 11 11 13 13 11 11 15 15 13 13 14 14 8 8 8 8 17 17 17 17 22 22 22 22 22 22 14 14 14 14 15 15 15 15 17 17 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 11 14 15 17 3 10 4 16 2 10 7 12 2 16 6 10 36 37 36 37 9 12 9 12 32 33 34 32 33 34 4 10 4 10 3 12 3 12 5 12 2 3 2 3 4 6 4 6 3 7 3 7 5 9 5 9 18 19 18 19 20 24 20 24 21 25 21 25 23 26 23 26 23 27 23 27 21 35 21 35 20 35 20 -2.4605 178.7403 -2.8835 179.5985 178.152 -1.2511 -0.9584 179.4558 179.7282 -0.8617 175.2331 -4.5196 1.3904 -179.0202 -179.4344 0.4136 109.1734 -121.3654 -47.2299 82.2312 -1.4983 174.8326 151.894 -31.7751 57.7367 -61.8389 178.8793 -95.3137 145.1107 25.8289 0.2557 -179.5948 177.4323 -2.4182 -0.2156 179.5409 -175.1634 4.5931 -1.0592 -177.4896 -176.0069 4.5952 2.8318 -176.5661 176.4655 -3.6869 -2.3921 177.4555 6.6389 -173.1088 -175.8556 4.3967 -13.195 163.2811 169.3302 -14.1937 0.1284 -179.8574 -179.5008 0.5134 -179.9596 0.0815 0.0263 -179.9326 179.9259 -0.1276 -0.06 179.8866 0.0106 -179.974 179.9679 -0.0167 0.0568 -179.9832 -179.8881 0.072 -0.0142 -179.9974 179.9703 -0.0129 -0.0195 179.9637 -179.9795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2100999999998 AuxInfo=1/0/N:22,23,20,21,18,19,16,12,10,15,14,17,13,11,7,6,9,8,1,4,3,2,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2,20.2,21.2,22.2/rA:38N2N2N2N2NNNNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;s5;;s1;s2s3s10;s1;s2s4;s4s6s10;s3s7s12;s13;s5s9s12;s16;s16;s18;s19;s5;s20s21;s18;s19;s20;s21;s6;s6;s7;s7;s22;s22;s22;s23;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.724631 0.000000 2.863978 2.378731 0.000000 3.704366 2.434109 4.181752 0.000000 3.178262 6.427380 4.716146 6.744900 0.000000 2.888703 4.187750 4.907946 2.340737 5.596152 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2.728751 4.137892 4.900329 5.887502 3.787120 7.365898 5.503990 5.061580 8.762538 3.153228 9.646017 9.403688 10.977091 10.765960 1.112059 11.491150 9.375078 8.937322 11.714800 11.361433 5.915843 4.388423 6.628303 5.321121 0.000000 3.579039 7.157476 6.271522 6.395856 2.121585 4.394489 6.201061 2.740695 4.517580 4.741132 5.991862 3.960806 7.258718 5.080970 5.429523 8.672858 3.402509 9.712313 9.167608 11.036300 10.561879 1.106106 11.425185 9.555763 8.562704 11.863449 11.070076 5.059597 3.440918 7.196817 5.839985 1.799280 0.000000 2.165057 5.522728 4.721189 4.999424 2.115738 3.414943 5.020392 3.379237 4.024375 3.218563 4.383352 2.696150 5.703105 3.726483 4.060271 7.121357 2.729003 8.082802 7.734860 9.416813 9.121329 1.097197 9.885039 7.885897 7.252037 10.206167 9.717904 4.250058 2.683202 5.945107 4.915719 1.805764 1.789928 0.000000 9.526525 6.157880 8.435535 6.167232 12.409714 8.418192 10.725616 13.824989 12.534174 8.159457 7.515340 10.264819 5.420687 7.501370 9.747423 3.933454 11.750522 3.442524 3.442383 2.182977 2.182300 12.045602 1.096215 4.362447 4.358936 2.513297 2.512625 8.209696 9.398162 10.536044 11.693271 12.558345 12.498829 10.962953 0.000000 4.923272 8.429995 6.768215 8.455368 2.061108 6.872245 5.646434 1.029959 3.284186 6.266986 7.088671 4.393400 8.960549 7.146073 5.533676 10.429467 3.028357 11.196212 11.217342 12.587301 12.606983 2.647372 13.242777 10.769062 10.813592 13.243589 13.276580 7.711263 5.978851 6.615238 4.880619 2.488426 2.976089 3.661973 14.332285 0.000000 4.751090 8.404724 6.857391 8.222010 2.045885 6.456695 5.863873 1.026191 3.422263 6.109254 7.063455 4.394247 8.840285 6.874041 5.647181 10.323942 3.092809 11.173981 11.041405 12.566118 12.449596 2.880460 13.157393 10.806601 10.569980 13.272845 13.076268 7.252755 5.490817 6.861819 5.101932 3.314377 2.776732 3.823007 14.252560 1.717162 0.000000 4.401265 7.378852 5.287937 8.045823 2.450394 6.995976 3.561489 2.155636 1.039992 5.619545 6.011180 3.312359 8.213113 6.844075 3.921106 9.660324 1.951815 10.182601 10.678737 11.587484 12.026042 3.853052 12.444548 9.569605 10.483683 12.100595 12.837614 7.973280 6.262973 4.452004 2.590718 4.137134 4.504503 4.393158 13.526136 2.666180 2.848731 0.000000 0.7110180 0.1156638 0.1006247 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= 242 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11598 LenP2D= 36660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.88D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 241 242 242 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1033.53815532928 -1033.36621748113 0.171937848148 -1033.68444998552 -0.318232504394 -1033.83453462424 -0.150084638723 -1033.87811968736 -0.043585063120 -1033.88712407435 -0.009004386982 -1033.88798372942 -0.000859655077 -1033.88813201011 -0.000148280689 -1033.88816537149 -0.000033361381 -1033.88829970831 -0.000134336814 -1033.88829842812 0.000001280184 -1033.88830044857 -0.000002020445 -1033.88830049323 -0.000000044664 -1033.88830058397 -0.000000090733 -1033.88830058882 -0.000000004855 -1033.88830058932 -0.000000000504 -1033.88830058933 -0.000000000003 -1033.88830058940 -0.000000000067 -1033.88830059 18 1.029424576309e+03 -5.986435801566e+03 2.134572139944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08917412e+00 -1.18758559e+00 -1.20203385e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009572350 -0.013096342 -0.002675691 -0.001776610 0.007768984 0.001218830 0.000705520 0.000352107 -0.001072864 -0.003251424 -0.003441484 -0.000604477 0.020783667 -0.019017805 0.014135267 -0.003127065 0.005744939 0.003693100 -0.000644023 -0.005552484 0.005037122 -0.018031050 0.009073142 -0.010642045 0.012201478 0.004670719 0.021266652 0.008445867 -0.001083046 0.001291733 0.001055416 -0.005915718 0.000385246 -0.008534073 0.018710012 0.002753063 -0.012212811 -0.003406953 0.000795640 0.010051701 0.001462509 -0.003046830 0.005557563 -0.001113117 -0.003102967 -0.013023238 -0.001435256 0.000675161 -0.006986437 0.009719404 -0.022708489 -0.005233086 0.011798859 0.001896363 -0.002313334 -0.011376500 -0.001309104 0.001557298 0.008870266 0.001331278 0.004397014 -0.007447754 -0.001562084 0.003318651 0.012227562 -0.005896684 0.012387042 0.001050697 -0.000700711 -0.001981548 -0.003129773 -0.000468296 -0.002859222 0.000972214 0.000511075 0.001963853 0.004251935 0.000623961 0.003129570 -0.003903808 -0.000930831 0.008969150 -0.002384512 -0.001387738 -0.010088428 0.002656940 -0.000066461 0.007295941 0.003082210 -0.002295475 -0.008310106 -0.005003224 0.000696885 -0.003883817 0.001128466 0.000087136 -0.000060983 -0.003707046 0.003249523 -0.000144142 -0.002350549 0.000331112 0.004848185 0.000603144 -0.000237378 -0.006474091 0.003349349 0.002294552 0.005443491 -0.010330775 0.004704008 -0.012748269 -0.003797311 -0.008269582 0.022708489 0.007301884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1033.91534638447 -1033.91535438383 -0.000007999358 -1033.91535438905 -0.000000005220 -1033.91535440315 -0.000000014101 -1033.91535441032 -0.000000007172 -1033.91535441151 -0.000000001192 -1033.91535441161 -0.000000000103 -1033.91535441158 0.000000000033 -1033.91535441 8 1.029092583986e+03 -5.977961360415e+03 2.130610884865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 V V V V V V V V V V V V -14.066065 -14.040769 -14.028423 -14.026500 -13.997864 -13.993262 -13.990288 -13.981458 -13.979848 -9.993595 -9.992968 -9.989628 -9.972532 -9.969202 -9.966112 -9.946779 -9.937656 -9.904696 -9.900415 -9.897141 -9.896042 -9.893533 -9.891148 -0.940606 -0.924462 -0.895507 -0.866537 -0.850001 -0.831188 -0.806657 -0.777330 -0.765843 -0.751812 -0.712283 -0.678168 -0.663404 -0.646518 -0.627085 -0.606959 -0.581244 -0.560610 -0.538699 -0.532749 -0.515586 -0.502241 -0.497095 -0.493196 -0.477568 -0.465514 -0.460393 -0.448773 -0.440031 -0.431226 -0.419711 -0.413659 -0.397481 -0.396316 -0.384307 -0.379395 -0.379057 -0.369429 -0.365099 -0.360544 -0.338515 -0.327457 -0.305170 -0.303155 -0.298683 -0.287480 -0.269761 -0.259464 -0.249345 -0.245144 -0.224784 -0.217393 -0.214757 -0.212270 -0.207030 -0.198919 -0.196294 -0.182337 -0.107646 -0.065225 -0.048065 -0.025584 -0.009977 0.003639 0.029587 0.049880 0.053323 0.066285 0.086772 0.097330 0.106722 0.110431 0.114132 0.117014 0.131573 0.131961 0.140595 0.141278 0.143125 0.147452 0.160654 0.164510 0.170518 0.174741 0.181766 0.184814 0.190321 0.196136 0.203033 0.205187 0.219340 0.223817 0.233225 0.237285 0.242352 0.250524 0.253454 0.260524 0.277405 0.281974 0.284760 0.287738 0.289073 0.298320 0.305700 0.312014 0.320944 0.330871 0.338916 0.340694 0.344196 0.345775 0.349322 0.355516 0.362677 0.370384 0.373004 0.377354 0.377965 0.388327 0.395179 0.399199 0.405038 0.406375 0.411355 0.414045 0.418042 0.419082 0.427228 0.435450 0.443982 0.446404 0.453497 0.456917 0.461333 0.468454 0.478489 0.483604 0.486986 0.497034 0.499026 0.521426 0.531555 0.547934 0.553828 0.560809 0.566785 0.580685 0.591934 0.594277 0.610577 0.611283 0.628660 0.630704 0.639532 0.649220 0.654446 0.665083 0.674197 0.679121 0.701095 0.721110 0.731505 0.735239 0.741662 0.746828 0.767056 0.776654 0.792313 0.813194 0.838529 0.843238 0.867928 0.888142 0.894691 0.909564 0.914476 0.921267 0.939668 0.944648 0.962419 0.981694 0.992501 1.006259 1.016722 1.020162 1.043730 1.063210 1.067515 1.075527 1.085932 1.101206 1.102484 1.119761 1.126524 1.141628 1.148483 1.166977 1.192125 1.212095 1.219147 1.234608 1.300286 1.340661 1.362519 1.373773 1.416840 1.446422 1.455832 1.495133 1.513711 1.516863 1.552035 1.580063 22.290208 22.395810 22.419653 22.521574 22.537750 22.570071 22.577640 22.595001 22.614471 22.652084 22.681813 22.698108 22.705293 22.791484 31.404380 31.462514 31.474293 31.503258 31.533784 31.551051 31.558628 31.587864 31.608716 22.048833 22.050147 22.045037 22.045453 22.044228 22.045004 22.045070 22.044459 22.047018 15.955045 15.956575 15.956349 15.954279 15.955499 15.954748 15.952041 15.957085 15.953475 15.956190 15.955698 15.955642 15.954331 15.954191 1.886364 1.789250 1.852364 1.963802 1.973718 1.939899 2.063717 2.115182 1.526025 1.887397 1.786138 1.679867 1.615965 1.654072 1.735514 1.811363 1.741193 1.635583 1.508272 1.523360 1.469293 1.635238 1.631757 1.291945 1.557076 1.503692 1.492465 1.456845 1.496775 1.634270 1.612615 1.105629 1.251446 1.377333 1.658834 1.529150 1.140553 1.176935 1.393176 1.198679 1.283562 1.139580 1.344998 1.320348 1.470457 1.368403 1.408000 1.901028 1.804207 1.974517 1.955506 1.286777 1.314165 1.944435 1.752576 1.701306 1.563022 1.924255 1.772222 1.720170 1.802341 1.440103 1.934009 1.713966 1.514980 1.933332 1.389286 2.023855 1.431831 1.460406 1.374396 1.744843 1.259314 1.446866 1.573807 1.643049 1.962369 1.249139 1.402798 1.281625 1.527259 1.659132 1.553457 1.545759 1.402487 1.881062 1.387579 1.877457 2.139917 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2.988534 2.708535 2.776962 3.509637 3.400967 3.226075 3.627321 3.510833 3.909472 3.684876 3.914625 3.409373 4.197074 4.232669 57.413096 57.417802 57.416732 57.411280 57.394010 57.405417 57.402661 57.407072 57.400442 57.382214 57.389439 57.397476 57.392374 57.380829 80.078161 80.064704 80.070350 80.070825 80.069468 80.072435 80.068253 80.067674 80.069061 1.029092583986D+03 PT7470.900S Thu Feb 8 02:48:53 2018 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 38 N N N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.003107 -0.007493 0.010055 -0.075361 -0.122655 -0.607033 -0.592884 -0.536539 -0.345419 -0.142757 -0.052948 0.033612 -0.136875 0.103752 0.051147 0.321747 0.029242 -0.359916 -0.358283 -0.233662 -0.234755 -0.657963 -0.237228 0.284703 0.270965 0.230200 0.227933 0.327440 0.334832 0.325828 0.338523 0.229334 0.240195 0.255989 0.229807 0.297600 0.284734 0.271026 0.00000 -13.99326 -13.99029 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0.33762 1.15970 0.83052 0.86740 0.82358 0.97727 1.01245 0.95816 0.16812 0.35544 0.36396 1.17418 0.81408 0.75377 0.36773 0.85808 0.91872 0.86460 0.05071 0.10523 0.23232 1.17436 0.81401 0.77757 0.31314 0.89478 0.89136 0.78414 -0.04658 0.23543 0.20241 1.17430 0.81405 0.76056 0.41068 0.88848 0.86663 0.83463 -0.06669 0.10065 0.23396 1.17447 0.81392 0.77884 0.39172 0.93666 0.84361 0.75094 -0.02705 0.23553 0.22620 1.17441 0.81393 0.78005 0.25797 0.90831 0.87469 0.76580 0.06825 0.07013 0.17538 1.17444 0.81403 0.77742 0.30033 0.88270 0.87279 0.78378 0.02441 0.11793 0.17829 1.17437 0.81382 0.75587 0.47419 0.89515 0.92096 0.78654 -0.08486 -0.23689 0.19518 1.17452 0.81389 0.78073 0.28757 0.90844 0.80898 0.79791 0.04476 0.02750 0.13753 1.17440 0.81398 0.75586 0.56620 0.93587 0.92872 0.74069 0.04889 0.17369 0.21737 1.17440 0.81399 0.75494 0.55670 0.92448 0.93631 0.74575 0.03075 0.19172 0.22568 1.17441 0.81412 0.75387 0.52758 0.92003 0.92227 0.76462 -0.00648 0.11895 0.24227 1.17441 0.81413 0.75367 0.52575 0.92401 0.91655 0.76672 0.03244 0.08008 0.24438 1.17427 0.81435 0.73481 0.70803 0.96670 0.89478 0.82418 0.21929 0.17379 0.12912 1.17444 0.81415 0.75823 0.52516 0.93807 0.90358 0.75229 0.14904 -0.01099 0.22938 0.50951 0.20274 0.51190 0.21671 0.51617 0.25822 0.51645 0.26071 0.48736 0.18460 0.48582 0.17188 0.48865 0.19775 0.44280 0.13730 0.51019 0.27988 0.51186 0.26671 0.50342 0.21073 0.51618 0.25819 0.49667 0.20946 0.49546 0.19160 0.48782 0.21849 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 38 N N N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.054391 -0.008910 0.003583 -0.067710 -0.140570 -0.620284 -0.617639 -0.572086 -0.516600 -0.139412 -0.040623 -0.017249 -0.124833 0.111074 0.073877 0.305672 0.218175 -0.355661 -0.354727 -0.231657 -0.232121 -0.639327 -0.233354 0.287743 0.271390 0.225617 0.222846 0.328035 0.342301 0.313598 0.419900 0.209935 0.221423 0.285849 0.225630 0.293874 0.312935 0.293697 0.00000 -2.46318326e+00 -1.84422210e+00 -1.06697304e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2608 -4.6875 -2.7120 8.2780 -93.9407 -119.6062 -134.8483 10.4806 11.3046 5.9460 22.1910 -3.4744 -18.7165 10.4806 11.3046 5.9460 -112.5216 -82.5814 36.3357 -10.7932 -77.1764 -57.6372 -24.1270 -20.5517 13.5866 -5.7083 -9056.8501 -1404.6081 -443.0771 482.9596 306.7746 -25.4451 -160.5071 -29.8290 -276.2801 -1955.1782 -2003.8713 -348.1912 12.4623 -52.9243 -3.7397 0 -1033.9153544 4.922E-9 1.456E-5 16.4984498,-2.5831553,-13.9152945,7.7920968,8.4046579,4.4207218 C01 [X(C14H15N9)] -2.4631833 -1.8442221 -1.066973 @ -0.000031705 -0.000029201 0.000002697 -0.000006096 0.000000457 -0.000002044 -0.000015876 0.000014978 -0.000011499 -0.000010802 0.000005542 0.000003132 -0.000023794 0.000019518 -0.000005277 0.000014010 -0.000014781 0.000011015 0.000020737 -0.000013763 0.000011548 -0.000027486 -0.000014805 -0.000013724 -0.000038352 -0.000043058 -0.000029676 0.000031567 0.000025670 -0.000000941 0.000001207 -0.000031647 0.000023456 0.000002268 0.000034902 -0.000037525 0.000000182 -0.000000199 -0.000012288 0.000007874 -0.000005770 0.000009724 0.000016054 0.000004612 -0.000021539 -0.000001415 0.000002761 0.000003871 -0.000014690 0.000003410 0.000040003 -0.000007501 -0.000000904 -0.000001227 -0.000007097 -0.000005678 0.000006072 0.000003952 0.000002428 0.000002309 0.000005095 -0.000005094 0.000000985 -0.000008817 -0.000002057 -0.000005587 0.000001827 -0.000002995 0.000002433 0.000002225 -0.000000890 -0.000001480 0.000000550 -0.000001426 0.000004892 0.000001733 -0.000001140 -0.000002442 0.000000761 -0.000002846 0.000007161 -0.000005732 0.000002818 0.000002591 -0.000008534 0.000009241 0.000002291 -0.000010920 0.000002946 -0.000009150 0.000008919 0.000023813 -0.000002197 0.000014847 -0.000003782 0.000008157 0.000000672 -0.000010860 0.000003723 0.000024376 0.000008699 -0.000001932 0.000001255 -0.000002313 0.000003165 0.000008312 0.000008230 0.000013509 0.000011183 0.000014764 0.000005390 0.000039210 0.000008422 -0.000009596 294.2100999999998 AuxInfo=1/0/N:22,23,20,21,18,19,16,12,10,15,14,17,13,11,7,6,9,8,1,4,3,2,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2,20.2,21.2,22.2/rA:38N2N2N2N2NNNNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;s5;;s1;s2s3s10;s1;s2s4;s4s6s10;s3s7s12;s13;s5s9s12;s16;s16;s18;s19;s5;s20s21;s18;s19;s20;s21;s6;s6;s7;s7;s22;s22;s22;s23;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000252202 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H15N9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 294.2100999999998 0 1 AuxInfo=1/0/N:22,23,20,21,18,19,16,12,10,15,14,17,13,11,7,6,9,8,1,4,3,2,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2,20.2,21.2,22.2/rA:38N2N2N2N2NNNNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;s5;;s1;s2s3s10;s1;s2s4;s4s6s10;s3s7s12;s13;s5s9s12;s16;s16;s18;s19;s5;s20s21;s18;s19;s20;s21;s6;s6;s7;s7;s22;s22;s22;s23;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5507.inp" -scrdir="/scratch/" chk=000252202-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252202 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000112 0.000035 0.043883 0.013398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.352480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1784.3425013248 260 612 260 81 81 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 38 38 38 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 0 294.2100999999998 AuxInfo=1/0/N:22,23,20,21,18,19,16,12,10,15,14,17,13,11,7,6,9,8,1,4,3,2,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2,20.2,21.2,22.2/rA:38N2N2N2N2NNNNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;s5;;s1;s2s3s10;s1;s2s4;s4s6s10;s3s7s12;s13;s5s9s12;s16;s16;s18;s19;s5;s20s21;s18;s19;s20;s21;s6;s6;s7;s7;s22;s22;s22;s23;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716089 0.000000 2.859373 2.369679 0.000000 3.683381 2.457001 4.182261 0.000000 2.909935 6.515698 5.012294 6.492101 0.000000 2.822730 4.190508 4.866695 2.350083 4.999231 0.000000 3.670665 4.706565 2.337919 6.296343 4.346673 6.360383 0.000000 4.311450 7.881983 6.217930 7.902937 1.426470 6.318097 5.132583 0.000000 3.626567 6.378936 4.254051 7.186153 2.400695 6.348923 2.584390 2.698497 0.000000 1.369525 2.460102 2.436963 2.442342 4.274487 2.434996 4.086998 5.679084 4.746355 0.000000 2.464357 1.380241 1.369524 2.813298 5.175855 3.725843 3.578809 6.522661 5.021906 1.445338 0.000000 1.349473 4.170885 2.490848 4.783445 2.532695 4.170893 2.463526 3.781789 2.416203 2.341412 2.791971 0.000000 4.107557 1.360628 3.589131 1.389918 7.001913 3.602413 5.891240 8.412376 7.263233 2.739207 2.334331 4.911750 0.000000 2.448551 2.821330 3.729047 1.354539 5.175574 1.369333 5.530857 6.577056 6.044849 1.448421 2.469566 3.675415 2.342103 0.000000 2.441871 3.608676 1.368287 4.974888 3.878778 5.037432 1.357389 4.971016 2.886855 2.732714 2.346549 1.483450 4.680427 4.178199 0.000000 5.593943 2.431668 4.801272 2.443561 8.483979 4.793516 7.137447 9.896602 8.692735 4.226180 3.689998 6.370214 1.487253 3.681392 6.012076 0.000000 2.467607 5.664998 3.845784 6.130462 1.421535 5.109816 2.933769 2.384505 1.326489 3.720845 4.286257 1.495292 6.377035 4.915919 2.588970 7.845810 0.000000 6.437748 2.818928 5.008871 3.747778 9.287750 6.076240 7.285121 10.673941 9.172092 5.097537 4.199143 6.988354 2.518663 4.858449 6.341006 1.421510 8.481812 0.000000 6.420202 3.734444 6.078687 2.826109 9.273575 4.989704 8.400975 10.692457 9.753263 5.088919 4.860523 7.371640 2.526968 4.180455 7.206960 1.420840 8.801630 2.453988 0.000000 7.823541 4.228277 6.387105 4.897570 10.682180 7.247408 8.632152 12.073962 10.574155 6.472850 5.608485 8.397248 3.812797 6.112462 7.731124 2.454048 9.890456 1.409355 2.827818 0.000000 7.810160 4.886444 7.256030 4.236416 10.670854 6.366742 9.591926 12.091282 11.082170 6.467126 6.119551 8.719269 3.819377 5.590752 8.455660 2.454791 10.166573 2.828817 1.410311 2.449787 0.000000 2.948776 6.491550 5.423276 6.056030 1.476094 4.354063 5.276685 2.450759 3.741366 4.167255 5.274932 3.124839 6.748467 4.753547 4.539481 8.184955 2.582230 9.119014 8.815306 10.468688 10.206592 0.000000 8.430468 5.088211 7.392049 5.097856 11.315104 7.376227 9.698831 12.729868 11.457371 7.063270 6.436209 9.176124 4.324474 6.422984 8.688920 2.837238 10.660213 2.449831 2.449365 1.416330 1.415566 10.964441 0.000000 6.144794 2.431245 4.298440 4.071452 8.904723 6.277073 6.479461 10.251008 8.541411 4.880255 3.743468 6.496093 2.697225 4.960311 5.663276 2.163003 7.973709 1.094130 3.433396 2.192774 3.922561 8.872951 3.452793 0.000000 6.118482 4.062753 6.277726 2.439323 8.884662 4.277868 8.536225 10.290811 9.613351 4.870507 4.960818 7.208823 2.716339 3.724359 7.265841 2.165381 8.567713 3.435252 1.093685 3.921237 2.189683 8.321408 3.449741 4.318666 0.000000 8.559296 4.868943 6.825878 5.872728 11.371617 8.217990 8.963847 12.738998 11.072101 7.239090 6.228610 9.005017 4.690342 7.026568 8.192296 3.446011 10.489007 2.173378 3.923630 1.095812 3.443002 11.236570 2.180922 2.530995 5.017030 0.000000 8.537414 5.861346 8.224115 4.875154 11.352536 6.800647 10.554559 12.767934 11.921341 7.229858 7.030964 9.532695 4.699758 6.207397 9.377163 3.446947 10.947465 3.924760 2.174893 3.443251 1.095944 10.799824 2.180349 5.018479 2.527031 4.349018 0.000000 3.839920 4.767866 5.755609 2.544082 5.907281 1.017405 7.353097 7.182326 7.351651 3.356962 4.532821 5.188126 3.923555 2.065895 6.021197 4.875359 6.104180 6.248881 4.774995 7.288538 6.075782 5.154379 7.219988 6.614707 3.900336 8.317217 6.356216 0.000000 2.457924 4.769231 4.971388 3.266096 4.153406 1.018234 6.111695 5.411695 5.716815 2.603781 4.032095 3.755594 4.404668 2.064760 4.860189 5.694664 4.448341 6.916988 5.982954 8.143600 7.369212 3.501840 8.344845 7.011771 5.294303 9.080282 7.818115 1.778589 0.000000 4.479961 4.765055 2.498598 6.661937 5.364656 7.034171 1.020009 6.128310 3.526676 4.660784 3.858907 3.380722 6.053593 6.070571 2.044274 7.159292 3.953509 7.106762 8.496063 8.390187 9.594364 6.259222 9.552351 6.202231 8.757295 8.603071 10.604541 7.996965 6.892404 0.000000 3.893241 5.603618 3.262483 6.956815 3.821753 6.689076 1.056889 4.369576 1.698648 4.610046 4.376895 2.560987 6.708964 6.041295 2.035366 8.023113 2.444689 8.261135 9.234259 9.625426 10.472083 4.949911 10.651630 7.491992 9.283501 9.990961 11.402772 7.702151 6.284825 1.862869 0.000000 3.765011 7.070753 5.953016 6.736914 2.139000 5.160787 5.679628 2.728752 4.137892 4.900330 5.887502 3.787121 7.365899 5.503991 5.061581 8.762538 3.153228 9.646018 9.403689 10.977091 10.765960 1.112059 11.491150 9.375079 8.937323 11.714800 11.361433 5.915843 4.388424 6.628304 5.321121 0.000000 3.579039 7.157476 6.271522 6.395856 2.121584 4.394489 6.201061 2.740695 4.517580 4.741132 5.991862 3.960806 7.258718 5.080971 5.429524 8.672858 3.402509 9.712313 9.167608 11.036300 10.561880 1.106107 11.425185 9.555763 8.562704 11.863449 11.070076 5.059598 3.440918 7.196818 5.839985 1.799280 0.000000 2.165056 5.522727 4.721188 4.999424 2.115738 3.414942 5.020392 3.379237 4.024376 3.218563 4.383351 2.696150 5.703105 3.726483 4.060271 7.121357 2.729002 8.082801 7.734860 9.416812 9.121329 1.097197 9.885039 7.885897 7.252038 10.206167 9.717904 4.250058 2.683202 5.945107 4.915719 1.805764 1.789928 0.000000 9.526525 6.157880 8.435536 6.167232 12.409714 8.418192 10.725617 13.824989 12.534175 8.159457 7.515340 10.264819 5.420687 7.501370 9.747423 3.933454 11.750522 3.442525 3.442383 2.182977 2.182300 12.045602 1.096216 4.362447 4.358936 2.513297 2.512625 8.209697 9.398162 10.536044 11.693272 12.558345 12.498830 10.962952 0.000000 4.923271 8.429994 6.768215 8.455367 2.061109 6.872244 5.646433 1.029959 3.284185 6.266985 7.088670 4.393399 8.960549 7.146073 5.533676 10.429467 3.028357 11.196212 11.217342 12.587300 12.606983 2.647372 13.242776 10.769062 10.813593 13.243589 13.276580 7.711263 5.978851 6.615238 4.880618 2.488426 2.976089 3.661973 14.332285 0.000000 4.751090 8.404724 6.857391 8.222010 2.045886 6.456695 5.863873 1.026191 3.422264 6.109254 7.063456 4.394248 8.840286 6.874041 5.647182 10.323943 3.092810 11.173982 11.041405 12.566118 12.449597 2.880461 13.157393 10.806602 10.569981 13.272845 13.076269 7.252755 5.490818 6.861820 5.101932 3.314377 2.776731 3.823007 14.252561 1.717162 0.000000 4.401264 7.378852 5.287937 8.045823 2.450394 6.995976 3.561490 2.155636 1.039992 5.619545 6.011180 3.312358 8.213113 6.844075 3.921107 9.660324 1.951816 10.182601 10.678738 11.587483 12.026043 3.853052 12.444547 9.569605 10.483684 12.100595 12.837615 7.973280 6.262973 4.452004 2.590718 4.137134 4.504502 4.393158 13.526136 2.666179 2.848731 0.000000 C14H15N9 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 0 294.2100999999998 AuxInfo=1/0/N:22,23,20,21,18,19,16,12,10,15,14,17,13,11,7,6,9,8,1,4,3,2,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,19.2,20.2,21.2,22.2/rA:38N2N2N2N2NNNNN2C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;s5;;s1;s2s3s10;s1;s2s4;s4s6s10;s3s7s12;s13;s5s9s12;s16;s16;s18;s19;s5;s20s21;s18;s19;s20;s21;s6;s6;s7;s7;s22;s22;s22;s23;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7110179 0.1156639 0.1006247 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= 14196 NPrTT= 73681 LenC2= 11598 LenP2D= 36660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.88D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 242 242 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1033.57939959471 -1033.52516804532 0.054231549389 -1033.79031511925 -0.265147073924 -1033.84166393063 -0.051348811378 -1033.90717690607 -0.065512975440 -1033.91426873071 -0.007091824640 -1033.91509705045 -0.000828319741 -1033.91522018117 -0.000123130718 -1033.91526423711 -0.000044055943 -1033.91526728890 -0.000003051787 -1033.91537608491 -0.000108796016 -1033.91537595445 0.000000130466 -1033.91537644858 -0.000000494136 -1033.91537664860 -0.000000200022 -1033.91537667709 -0.000000028483 -1033.91537667867 -0.000000001578 -1033.91537667883 -0.000000000160 -1033.91537667879 0.000000000034 -1033.91537668 18 1.029092531338e+03 -5.977961177650e+03 2.130610768308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540508. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 1.50D+03 2.75D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 3.12D+02 2.88D+00. 114 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.23D+00 9.19D-02. 114 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.05D-03 1.90D-03. 96 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 3.70D-07 4.49D-05. 15 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 2.46D-11 4.75D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 3.71D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 569 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 458.538 20.865 244.798 -5.348 4.757 96.354 838.381 111.087 593.008 -18.897 18.861 152.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3440.100S Thu Feb 8 03:03:21 2018 -14.06607 -14.04077 -14.02843 -14.02649 -13.99787 -13.99327 -13.99029 -13.98146 -13.97985 -9.99359 -9.99297 -9.98963 -9.97253 -9.96920 -9.96612 -9.94677 -9.93765 -9.90470 -9.90041 -9.89714 -9.89604 -9.89354 -9.89115 -0.94061 -0.92446 -0.89551 -0.86654 -0.85000 -0.83119 -0.80666 -0.77733 -0.76584 -0.75181 -0.71228 -0.67817 -0.66341 -0.64652 -0.62709 -0.60696 -0.58124 -0.56061 -0.53870 -0.53275 -0.51559 -0.50224 -0.49710 -0.49320 -0.47757 -0.46551 -0.46039 -0.44877 -0.44003 -0.43123 -0.41971 -0.41366 -0.39748 -0.39632 -0.38431 -0.37940 -0.37906 -0.36943 -0.36510 -0.36055 -0.33851 -0.32746 -0.30517 -0.30315 -0.29868 -0.28748 -0.26976 -0.25947 -0.24935 -0.24514 -0.22478 -0.21740 -0.21476 -0.21227 -0.20703 -0.19892 -0.19629 -0.18234 -0.10764 -0.06523 -0.04806 -0.02558 -0.00997 0.00364 0.02958 0.04988 0.05332 0.06628 0.08677 0.09733 0.10672 0.11043 0.11414 0.11701 0.13157 0.13196 0.14059 0.14127 0.14312 0.14745 0.16064 0.16451 0.17052 0.17474 0.18176 0.18481 0.19030 0.19614 0.20303 0.20518 0.21934 0.22380 0.23324 0.23727 0.24238 0.25053 0.25342 0.26051 0.27741 0.28196 0.28476 0.28775 0.28909 0.29833 0.30568 0.31201 0.32090 0.33089 0.33888 0.34070 0.34418 0.34576 0.34933 0.35552 0.36268 0.37037 0.37300 0.37734 0.37797 0.38833 0.39517 0.39920 0.40505 0.40638 0.41137 0.41403 0.41808 0.41910 0.42725 0.43545 0.44399 0.44641 0.45350 0.45688 0.46136 0.46845 0.47848 0.48360 0.48697 0.49704 0.49900 0.52144 0.53154 0.54794 0.55382 0.56078 0.56677 0.58068 0.59193 0.59428 0.61059 0.61130 0.62869 0.63069 0.63956 0.64922 0.65445 0.66508 0.67420 0.67912 0.70110 0.72114 0.73154 0.73525 0.74169 0.74682 0.76706 0.77666 0.79233 0.81318 0.83852 0.84323 0.86792 0.88815 0.89469 0.90957 0.91447 0.92127 0.93968 0.94467 0.96243 0.98171 0.99251 1.00624 1.01674 1.02017 1.04375 1.06325 1.06751 1.07552 1.08598 1.10121 1.10249 1.11973 1.12655 1.14162 1.14849 1.16696 1.19214 1.21209 1.21913 1.23462 1.30028 1.34065 1.36253 1.37377 1.41684 1.44643 1.45582 1.49514 1.51371 1.51686 1.55204 1.58006 22.29021 22.39581 22.41966 22.52157 22.53776 22.57007 22.57764 22.59500 22.61447 22.65208 22.68182 22.69810 22.70529 22.79148 31.40438 31.46251 31.47430 31.50326 31.53378 31.55105 31.55862 31.58786 31.60871 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 38 N N N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.054403 -0.008820 0.003573 -0.067669 -0.140471 -0.620329 -0.617663 -0.572083 -0.516514 -0.139324 -0.040700 -0.017279 -0.124913 0.111077 0.073946 0.305717 0.217954 -0.355676 -0.354741 -0.231637 -0.232145 -0.639354 -0.233346 0.287731 0.271374 0.225609 0.222856 0.328033 0.342303 0.313600 0.419910 0.209950 0.221419 0.285860 0.225627 0.293896 0.312927 0.293703 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N N N N N N N C C C C C C C C C C C C C C -0.054403 -0.008820 0.003573 -0.067669 -0.140471 0.050007 0.115846 0.034741 -0.222811 -0.139324 -0.040700 -0.017279 -0.124913 0.111077 0.073946 0.305717 0.217954 -0.067944 -0.083367 -0.006028 -0.009290 0.077876 -0.007719 0.00000 2.49140359e+00 -2.07135378e+00 3.29177990e-01 4.58537801e+02 2.08645883e+01 2.44798274e+02 -5.34753148e+00 4.75748055e+00 9.63538952e+01 -0.0007 -0.0005 0.0005 1.7375 6.3109 6.7648 26.2491 40.2369 54.0492 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1851 40.1979 54.0434 71.9809 84.0343 105.0230 116.4297 132.4146 160.8371 178.9176 221.4579 226.0547 246.9884 262.6320 282.1028 314.7776 323.2149 340.8128 351.0783 364.8378 406.9377 425.2636 450.8349 454.7945 461.1408 482.4477 497.9146 529.7011 541.0658 580.8745 597.2087 601.9961 616.6681 618.4125 642.5836 658.5380 667.8236 673.1501 677.7763 694.2771 710.6793 755.0393 772.8587 790.8372 798.6398 824.4980 867.4404 875.9238 896.0314 901.9063 957.9085 979.8454 989.0531 996.7184 1001.8087 1011.8581 1025.3462 1032.4511 1074.0986 1078.1027 1106.8023 1115.3308 1142.1704 1169.6947 1175.9635 1184.3228 1198.4337 1243.2684 1244.2428 1270.6579 1290.2429 1308.3588 1335.0521 1358.2252 1381.6112 1391.3340 1403.5762 1413.2551 1423.5300 1440.3991 1443.4035 1473.7134 1483.5498 1488.4830 1497.6409 1510.9339 1529.7356 1554.9404 1586.3863 1588.4064 1602.1314 1612.7631 1659.6677 2934.4466 2946.5497 3028.4822 3122.9042 3131.3848 3136.6697 3152.7690 3167.5997 3173.6688 3334.7023 3395.4581 3532.3207 3534.0452 3590.8987 3692.4910 5.4633 3.8864 3.9920 4.6084 5.0046 5.2032 5.7386 2.3579 3.1802 3.1327 5.3841 4.4711 2.2799 4.8563 8.2961 3.9928 3.5061 1.4626 2.7049 3.8294 2.8813 5.3065 3.2106 3.2150 5.5609 3.3076 5.2572 1.4707 6.4980 1.0749 3.0203 2.2114 6.2147 3.9759 2.9234 3.6393 6.9330 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