Gaussian 09 GINC-KIMIK2024 CBGUSER 000128082 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 392.2404999999997 0 1 AuxInfo=1/0/N:29,30,21,22,23,24,19,20,12,13,16,17,14,15,18,25,26,27,28,8,9,6,7,10,11,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1,28.1/rA:46O1OOO1O1NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s7;s8s14;s9s15;s1s12s13;s12s14;s13s15;s12;s13;s16s21;s17s22;s6s8s10;s7s9s11;s2s4s10;s3s5s11;s2;s3;s19;s20;s21;s22;s23;s24;s6;s7;s10;s11;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31065.inp" -scrdir="/scratch/" chk=000128082.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000128082 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 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 19 20 21 21 22 22 23 24 29 29 29 30 30 30 18 27 29 28 30 27 28 14 25 37 15 26 38 16 25 17 26 25 27 39 26 28 40 18 19 21 18 20 22 16 19 17 20 23 24 31 32 23 33 24 34 35 36 41 42 43 44 45 46 1.2397 1.3702 1.4325 1.3702 1.4325 1.2247 1.2248 1.3714 1.3671 1.0112 1.3714 1.3671 1.0112 1.3759 1.3142 1.3759 1.3142 1.3707 1.3959 1.0168 1.3705 1.3959 1.0169 1.4549 1.3988 1.3968 1.4938 1.3803 1.3782 1.392 1.3953 1.3921 1.3953 1.4052 1.4052 1.0831 1.0837 1.4005 1.088 1.4005 1.0867 1.0853 1.0853 1.0941 1.0932 1.0941 1.0941 1.0932 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 27 28 14 14 25 15 15 26 16 17 25 25 27 26 26 28 18 18 19 18 18 20 6 6 16 7 7 17 8 8 14 9 9 15 1 1 12 12 12 14 13 13 15 12 12 23 13 13 24 16 16 21 17 17 22 6 6 8 7 7 9 2 2 4 3 3 5 2 2 2 41 41 42 3 3 3 44 44 45 2 3 6 6 6 7 7 7 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 29 30 25 37 37 26 38 38 25 26 27 39 39 28 40 40 19 21 21 20 22 22 16 19 19 17 20 20 14 23 23 15 24 24 12 13 13 14 31 31 15 32 32 23 33 33 24 34 34 21 35 35 22 36 36 8 10 10 9 11 11 4 10 10 5 11 11 41 42 43 42 43 43 44 45 46 45 46 46 116.0854 116.0919 107.7729 126.1226 126.1045 107.7782 126.128 126.0938 105.0421 105.0474 127.3262 116.2076 116.4662 127.3333 116.2079 116.4588 119.2998 119.4494 121.2508 117.8903 118.0411 124.0685 104.3919 132.2816 123.3266 104.3885 132.2817 123.3298 110.8338 129.9968 119.1694 110.8289 130.0075 119.1636 120.2417 117.3695 122.3887 116.7445 123.3347 119.9195 115.3339 123.0397 121.6262 121.0159 120.7367 118.2466 119.6028 121.2178 119.1793 118.4928 121.0361 120.471 118.5014 121.052 120.4466 111.9594 120.3566 127.684 111.957 120.3618 127.6811 123.2943 109.2956 127.4101 123.2891 109.3036 127.4074 110.2263 108.0801 110.2246 108.7215 110.7857 108.7331 110.2222 108.0848 110.221 108.7346 110.7806 108.7286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 29 29 27 27 27 30 30 28 28 28 25 25 37 37 14 14 37 37 26 26 38 38 15 15 38 38 25 25 16 16 26 26 17 17 27 27 39 39 25 25 39 39 28 28 40 40 26 26 40 40 19 19 21 21 18 18 21 21 18 18 19 19 20 20 22 22 18 18 22 22 18 18 20 20 6 6 19 19 6 6 16 16 7 7 20 20 7 7 17 17 8 8 14 14 9 9 15 15 12 12 33 33 13 13 34 34 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 27 27 29 29 29 28 28 30 30 30 14 14 14 14 25 25 25 25 15 15 15 15 26 26 26 26 16 16 25 25 17 17 26 26 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 18 18 18 18 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 4 10 41 42 43 5 11 44 45 46 16 19 16 19 8 10 8 10 17 20 17 20 9 11 9 11 14 23 6 10 15 24 7 11 6 8 6 8 2 4 2 4 7 9 7 9 3 5 3 5 1 13 1 13 14 31 14 31 23 33 23 33 1 12 1 12 15 32 15 32 24 34 24 34 8 23 8 23 12 31 12 31 9 24 9 24 13 32 13 32 21 35 21 35 22 36 22 36 16 35 16 35 17 36 17 36 -0.0071 -179.9896 61.3058 179.9987 -61.2954 0.0055 -179.9927 61.2867 179.9959 -61.3028 -0.0007 179.9958 -179.9815 0.015 0.0014 -179.9058 179.9822 0.075 -0.0016 179.9959 -179.9691 0.0283 0.0009 -179.8986 179.9684 0.069 0.001 -179.9891 -0.0015 179.8974 -0.0014 -179.9907 0.0003 179.8907 179.9917 0.1004 -0.0236 -179.9149 -180.0 0.0184 0.0153 -179.9662 -179.9979 0.1199 -0.03 -179.9121 179.9965 -0.0016 0.0286 -179.9696 -150.0338 29.9894 29.9783 -149.9985 -179.9869 0.4348 0.0008 -179.5775 179.9861 0.3127 -0.0016 -179.675 90.0027 -90.0198 -89.9766 90.0009 -179.9837 -0.1526 -0.0058 179.8253 179.9843 -0.0078 0.0063 -179.9857 -0.0002 179.9911 -179.9971 -0.0058 -179.993 -0.3995 0.0029 179.5964 0.0018 179.9925 -179.9959 -0.0053 -179.9918 0.1745 0.0052 -179.8285 179.9942 -0.0887 0.0048 179.9219 179.9939 -0.0085 0.0054 -179.997 -0.0013 -179.9189 179.6801 -0.2375 -0.0058 179.9965 179.9863 -0.0113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 15254 LenP2D= 46791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.09D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 78 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00095 0.00485 0.00575 0.00694 0.01109 0.01235 0.01368 0.01581 0.01628 0.01657 0.01786 0.01885 0.01994 0.02046 0.02061 0.02071 0.02089 0.02097 0.02106 0.02110 0.02114 0.02178 0.02208 0.02227 0.02274 0.02325 0.02374 0.02427 0.02527 0.02788 0.02864 0.03333 0.03750 0.03892 0.04489 0.04529 0.06899 0.07233 0.10266 0.10396 0.10525 0.10780 0.14312 0.14824 0.15207 0.15371 0.15846 0.15911 0.15973 0.16003 0.16014 0.16037 0.16067 0.16154 0.16187 0.16268 0.17254 0.19067 0.20291 0.21286 0.22427 0.22479 0.22548 0.23475 0.23633 0.24023 0.24472 0.24649 0.24716 0.24754 0.24911 0.25125 0.25505 0.25699 0.26202 0.26897 0.27832 0.29055 0.30474 0.32511 0.34131 0.34342 0.34376 0.34422 0.34527 0.34690 0.34910 0.35083 0.35192 0.35247 0.35363 0.35369 0.35513 0.35670 0.36243 0.39290 0.39672 0.39772 0.40698 0.41349 0.42125 0.42791 0.43423 0.44157 0.44485 0.44811 0.44883 0.45089 0.45345 0.45629 0.45891 0.46035 0.46283 0.46435 0.46770 0.47105 0.48014 0.48258 0.48804 0.49979 0.50651 0.51374 0.52174 0.54158 0.56379 0.59145 0.60579 0.66984 0.85629 0.91702 0.93578 RFO step: Lambda=-2.78221757D-08. 1 2 3 0.00085022 0.00000133 0.00000000 0.00000123 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.40993 2.62733 2.79992 2.62714 2.80041 2.38570 2.38481 2.65884 2.62689 1.93547 2.65819 2.62631 1.93534 2.66804 2.54150 2.66836 2.54218 2.64093 2.61805 1.93172 2.64018 2.61945 1.93164 2.83614 2.68534 2.70767 2.84037 2.68306 2.70829 2.72258 2.65215 2.72617 2.64562 2.67390 2.66989 2.06707 2.06787 2.65327 2.06813 2.66071 2.06776 2.06655 2.06668 2.08356 2.07564 2.08340 2.08344 2.07562 2.08336 2.01039 2.00990 1.85689 2.27821 2.14809 1.85757 2.27513 2.15047 1.81262 1.81203 2.17142 2.02864 2.08312 2.17148 2.02921 2.08249 2.12843 2.05074 2.10206 2.04294 2.13648 2.10148 1.83090 2.31049 2.14179 1.83009 2.31321 2.13988 1.92912 2.26626 2.08770 1.92902 2.26679 2.08733 2.08980 2.08604 2.10732 2.04393 2.10899 2.12955 2.04867 2.07731 2.15711 2.13087 2.04639 2.10589 2.12691 2.07535 2.08007 2.05977 2.10000 2.12340 2.06173 2.10039 2.12100 1.99525 2.14253 2.14540 1.99606 2.14283 2.14430 2.18427 1.90974 2.18917 2.18484 1.90905 2.18929 1.92325 1.82442 1.92413 1.93933 1.91118 1.94028 1.92322 1.82433 1.92381 1.93987 1.91123 1.94013 0.00309 -3.13893 1.07487 -3.12328 -1.03668 -0.00096 3.14102 1.06614 -3.13144 -1.04525 0.00382 -3.14134 -3.13815 -0.00012 -0.00205 3.13896 3.13988 -0.00230 0.00159 -3.13532 3.13834 0.00143 -0.00173 3.13862 -3.13891 0.00144 0.00325 -3.12207 -0.00074 3.14144 0.00006 3.13070 0.00103 -3.13932 0.00341 -3.13882 -3.14119 -0.00023 3.14006 -0.00196 0.00155 -3.14047 0.00373 -3.13921 -3.13651 0.00373 -3.14153 0.00045 -0.00133 3.14066 -2.62388 0.50943 0.45069 -2.69918 3.08085 -0.02076 0.00821 -3.09340 -3.09838 0.03333 -0.02274 3.10897 0.45357 -2.67976 -2.61565 0.53420 -3.09812 0.02935 -0.02736 3.10011 3.08057 -0.01604 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0.00000 0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00000 0.00003 0.00007 -0.00004 -0.00007 0.00004 0.00002 -0.00003 0.00011 0.00000 -0.00003 0.00002 -0.00007 -0.00002 0.00015 0.00009 -0.00096 -0.00089 -0.00099 0.00070 0.00067 -0.00401 -0.00393 -0.00397 0.00014 0.00002 -0.00001 -0.00013 -0.00008 -0.00014 0.00005 -0.00001 -0.00014 -0.00004 0.00047 0.00056 0.00015 0.00009 -0.00040 -0.00046 0.00010 0.00005 -0.00001 0.00005 0.00000 0.00005 -0.00009 -0.00003 0.00025 0.00019 0.00036 0.00030 -0.00003 -0.00008 -0.00014 -0.00020 0.00004 -0.00004 0.00012 0.00005 0.00031 0.00029 0.00022 0.00020 0.00010 0.00012 0.00008 0.00010 0.00003 -0.00006 0.00005 -0.00004 0.00001 0.00005 -0.00002 0.00002 0.00006 0.00004 0.00008 0.00006 0.00001 -0.00005 -0.00002 -0.00007 -0.00005 -0.00006 -0.00002 -0.00003 -0.00015 -0.00010 -0.00005 0.00000 0.00009 0.00018 -0.00004 0.00004 0.00009 0.00005 0.00001 -0.00004 -0.00006 0.00000 0.00005 0.00011 0.00009 0.00000 0.00004 -0.00005 -0.00006 -0.00003 -0.00001 0.00003 -0.00003 0.00006 -0.00007 0.00002 0.00003 0.00000 0.00004 0.00001 2.40992 2.62725 2.79991 2.62714 2.80036 2.38571 2.38477 2.65880 2.62687 1.93545 2.65822 2.62630 1.93532 2.66805 2.54152 2.66837 2.54217 2.64099 2.61807 1.93171 2.64014 2.61946 1.93164 2.83615 2.68533 2.70767 2.84037 2.68306 2.70828 2.72259 2.65216 2.72617 2.64562 2.67390 2.66989 2.06707 2.06787 2.65327 2.06813 2.66071 2.06776 2.06655 2.06667 2.08356 2.07564 2.08342 2.08346 2.07561 2.08337 2.01030 2.00986 1.85692 2.27819 2.14808 1.85758 2.27510 2.15050 1.81262 1.81203 2.17140 2.02864 2.08314 2.17142 2.02926 2.08251 2.12839 2.05077 2.10207 2.04295 2.13647 2.10148 1.83090 2.31050 2.14178 1.83008 2.31320 2.13989 1.92910 2.26626 2.08771 1.92903 2.26678 2.08732 2.08980 2.08605 2.10730 2.04393 2.10898 2.12956 2.04865 2.07732 2.15712 2.13086 2.04640 2.10589 2.12691 2.07534 2.08007 2.05977 2.10000 2.12340 2.06173 2.10040 2.12099 1.99523 2.14253 2.14543 1.99606 2.14284 2.14428 2.18423 1.90976 2.18919 2.18481 1.90906 2.18932 1.92332 1.82438 1.92405 1.93937 1.91120 1.94026 1.92333 1.82432 1.92377 1.93989 1.91115 1.94011 0.00323 -3.13884 1.07392 -3.12418 -1.03767 -0.00027 -3.14149 1.06213 -3.13538 -1.04922 0.00395 -3.14132 -3.13816 -0.00025 -0.00214 3.13881 3.13993 -0.00231 0.00145 -3.13537 3.13880 0.00199 -0.00157 3.13871 -3.13931 0.00098 0.00335 -3.12202 -0.00075 3.14149 0.00006 3.13075 0.00094 -3.13935 0.00366 -3.13863 -3.14083 0.00007 3.14003 -0.00205 0.00141 -3.14067 0.00377 -3.13924 -3.13639 0.00378 -3.14122 0.00074 -0.00110 3.14086 -2.62378 0.50955 0.45077 -2.69908 3.08088 -0.02082 0.00826 -3.09344 -3.09837 0.03338 -0.02275 3.10900 0.45363 -2.67972 -2.61557 0.53426 -3.09811 0.02930 -0.02738 3.10003 3.08052 -0.01610 0.01369 -3.08293 -0.00463 3.12263 3.14019 -0.01573 -3.12685 -0.02566 0.01051 3.11171 -0.00097 -3.13293 3.13645 0.00448 -3.12838 0.02810 0.01870 -3.10801 3.12556 -0.00975 0.00144 -3.13387 3.13462 -0.01869 -0.01872 3.11116 0.01731 -3.13065 -3.11411 0.02111 0.00996 -3.11978 3.10646 -0.02328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.007518 0.000850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.731710e-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 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 19 20 21 21 22 22 23 24 29 29 29 30 30 30 18 27 29 28 30 27 28 14 25 37 15 26 38 16 25 17 26 25 27 39 26 28 40 18 19 21 18 20 22 16 19 17 20 23 24 31 32 23 33 24 34 35 36 41 42 43 44 45 46 1.2753 1.3903 1.4817 1.3902 1.4819 1.2625 1.262 1.407 1.3901 1.0242 1.4067 1.3898 1.0241 1.4119 1.3449 1.412 1.3453 1.3975 1.3854 1.0222 1.3971 1.3862 1.0222 1.5008 1.421 1.4328 1.5031 1.4198 1.4332 1.4407 1.4035 1.4426 1.4 1.415 1.4128 1.0938 1.0943 1.4041 1.0944 1.408 1.0942 1.0936 1.0936 1.1026 1.0984 1.1025 1.1025 1.0984 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 27 28 14 14 25 15 15 26 16 17 25 25 27 26 26 28 18 18 19 18 18 20 6 6 16 7 7 17 8 8 14 9 9 15 1 1 12 12 12 14 13 13 15 12 12 23 13 13 24 16 16 21 17 17 22 6 6 8 7 7 9 2 2 4 3 3 5 2 2 2 41 41 42 3 3 3 44 44 45 2 3 6 6 6 7 7 7 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 29 30 25 37 37 26 38 38 25 26 27 39 39 28 40 40 19 21 21 20 22 22 16 19 19 17 20 20 14 23 23 15 24 24 12 13 13 14 31 31 15 32 32 23 33 33 24 34 34 21 35 35 22 36 36 8 10 10 9 11 11 4 10 10 5 11 11 41 42 43 42 43 43 44 45 46 45 46 46 115.1867 115.1589 106.3918 130.5319 123.0762 106.431 130.3556 123.2128 103.8552 103.8217 124.4133 116.2327 119.3538 124.4166 116.2652 119.3182 121.9499 117.4987 120.439 117.0519 122.4114 120.4059 104.9027 132.3814 122.7156 104.8566 132.5369 122.606 110.5302 129.8471 119.6165 110.5248 129.8774 119.5949 119.7366 119.5212 120.7405 117.1085 120.8361 122.0141 117.38 119.0212 123.5934 122.0896 117.2493 120.6587 121.8628 118.9088 119.179 118.0161 120.321 121.6619 118.1286 120.3437 121.5242 114.3194 122.758 122.9225 114.3658 122.7749 122.8592 125.1497 109.42 125.4303 125.1819 109.3808 125.4373 110.1941 104.5315 110.2443 111.1154 109.5027 111.1701 110.1924 104.5262 110.226 111.1466 109.5052 111.161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 29 29 27 27 27 30 30 28 28 28 25 25 37 37 14 14 37 37 26 26 38 38 15 15 38 38 25 25 16 16 26 26 17 17 27 27 39 39 25 25 39 39 28 28 40 40 26 26 40 40 19 19 21 21 18 18 21 21 18 18 19 19 20 20 22 22 18 18 22 22 18 18 20 20 6 6 19 19 6 6 16 16 7 7 20 20 7 7 17 17 8 8 14 14 9 9 15 15 12 12 33 33 13 13 34 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 27 27 29 29 29 28 28 30 30 30 14 14 14 14 25 25 25 25 15 15 15 15 26 26 26 26 16 16 25 25 17 17 26 26 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 18 18 18 18 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 4 10 41 42 43 5 11 44 45 46 16 19 16 19 8 10 8 10 17 20 17 20 9 11 9 11 14 23 6 10 15 24 7 11 6 8 6 8 2 4 2 4 7 9 7 9 3 5 3 5 1 13 1 13 14 31 14 31 23 33 23 33 1 12 1 12 15 32 15 32 24 34 24 34 8 23 8 23 12 31 12 31 9 24 9 24 13 32 13 32 21 35 21 35 22 36 22 36 16 35 16 35 17 36 17 0.1768 -179.8477 61.5858 -178.9509 -59.3976 -0.0553 -180.0328 61.0852 -179.4185 -59.8883 0.2188 -179.9854 -179.8026 -0.0069 -0.1176 179.8489 179.9019 -0.1316 0.091 -179.6408 179.8135 0.0817 -0.0989 179.8299 -179.8462 0.0826 0.1861 -178.8813 -0.0423 179.9912 0.0036 179.3758 0.0588 -179.8699 0.1952 -179.8412 -179.9768 -0.0131 179.9119 -0.1126 0.0889 -179.9356 0.2139 -179.8633 -179.709 0.2138 -179.9967 0.0259 -0.0759 179.9467 -150.3375 29.1881 25.8229 -154.6514 176.5199 -1.1894 0.4703 -177.239 -177.524 1.9098 -1.3026 178.1311 25.9877 -153.539 -149.8659 30.6074 -177.509 1.6817 -1.5676 177.6232 176.5036 -0.9193 0.7855 -176.6374 -0.257 178.9195 179.9224 -0.9012 -179.1606 -1.4803 0.6048 178.2851 -0.0606 -179.5064 179.7049 0.259 -179.2393 1.6103 1.0684 -178.082 179.0761 -0.5588 0.0806 -179.5543 179.6037 -1.0693 -1.0725 178.2544 0.9935 -179.3767 -178.4213 1.2085 0.5685 -178.7501 177.9845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 392.2404999999997 AuxInfo=1/0/N:29,30,21,22,23,24,19,20,12,13,16,17,14,15,18,25,26,27,28,8,9,6,7,10,11,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1,28.1/rA:46O1OOO1O1NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s7;s8s14;s9s15;s1s12s13;s12s14;s13s15;s12;s13;s16s21;s17s22;s6s8s10;s7s9s11;s2s4s10;s3s5s11;s2;s3;s19;s20;s21;s22;s23;s24;s6;s7;s10;s11;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.393474 0.000000 10.089969 14.908207 0.000000 9.313856 2.284662 15.383047 0.000000 9.203645 14.467148 2.284655 14.741848 0.000000 5.991652 4.605636 11.141346 4.328298 10.560806 0.000000 5.608575 11.566444 4.605648 11.586252 4.328310 7.261481 0.000000 6.348986 4.337872 13.131880 2.974147 12.390430 2.222617 9.026459 0.000000 6.271204 12.328719 4.337781 12.293459 2.974101 8.083056 2.222549 9.734478 0.000000 8.158780 2.256067 13.143732 2.350628 12.619015 2.375262 9.521035 2.410085 10.300396 0.000000 7.851882 13.195626 2.256178 13.464307 2.350646 9.165154 2.375175 11.066561 2.409868 11.292949 0.000000 2.338948 8.106546 10.303617 7.118300 9.427136 3.716390 5.824437 4.150613 6.500659 5.864948 8.068828 0.000000 2.339000 10.024607 8.070191 9.382570 7.079645 5.437700 3.684650 6.493587 4.111903 7.784805 5.829009 2.583896 0.000000 4.682142 5.766270 10.927831 5.045980 10.219990 1.371386 6.750673 2.278848 7.531692 3.512311 8.824763 2.379052 4.379567 0.000000 4.403231 10.962669 5.766281 10.762977 5.046018 6.494792 1.371354 8.073486 2.278888 8.827391 3.512207 4.631503 2.345234 5.805719 0.000000 4.979345 5.596006 12.236889 4.349339 11.438469 2.183417 7.976617 1.375912 8.673880 3.481588 10.100973 2.790832 5.209064 1.391996 6.940375 0.000000 4.939746 11.477607 5.595975 11.254241 4.349291 7.081355 2.183445 8.584035 1.375914 9.365829 3.481449 5.173295 2.752101 6.386077 1.392125 7.456738 0.000000 1.239725 9.483820 9.483825 8.568982 8.569001 4.978963 4.978952 5.604318 5.604374 7.230465 7.230357 1.454945 1.493758 3.718156 3.718153 4.245687 4.245765 0.000000 3.540855 7.097663 9.856304 6.438809 9.116409 2.530230 5.527002 3.608685 6.330898 4.843239 7.687081 1.398784 3.009176 1.395257 4.502874 2.453267 5.128170 2.462801 0.000000 3.168776 10.221360 7.097688 9.823117 6.438875 5.648935 2.530226 7.032032 3.608772 8.020857 4.843156 3.393829 1.380279 4.791354 1.395283 5.830284 2.453440 2.462808 3.425116 0.000000 2.832126 8.006538 11.675499 6.658227 10.725838 4.094110 7.195953 3.737457 7.780430 5.862727 9.437719 1.396829 3.792420 2.751811 5.974444 2.411140 6.429803 2.463003 2.436185 4.725638 0.000000 3.169099 10.553655 8.006643 9.897495 6.658340 6.090819 4.094185 7.066857 3.737637 8.355530 5.862709 3.394302 1.378156 5.077192 2.751925 5.822727 2.411278 2.462960 3.834365 2.436327 4.401916 0.000000 4.212995 6.857429 12.591824 5.338069 11.679751 3.517881 8.180345 2.520571 8.792522 4.832363 10.387388 2.434827 4.975635 2.412279 7.020524 1.405232 7.483166 3.757299 2.844124 5.810233 1.400458 5.541842 0.000000 4.437267 11.284563 6.857403 10.846044 5.338066 6.900795 3.517819 8.123683 2.520635 9.146928 4.832209 4.664270 2.401622 6.066630 2.412274 6.957136 1.405181 3.757292 4.848959 2.844185 5.751980 1.400545 6.826236 0.000000 6.814892 3.586177 12.494118 2.973320 11.874540 1.367116 8.613700 1.314249 9.382822 1.370695 10.525616 4.521677 6.561410 2.212300 7.804021 2.135179 8.348566 5.913258 3.589827 6.898059 4.495601 7.159537 3.516809 8.053451 0.000000 6.558972 12.349223 3.586137 12.444956 2.973325 8.142967 1.367111 9.936212 1.314209 10.353395 1.370526 6.782276 4.485156 7.682183 2.212347 8.909841 2.135225 5.913299 6.488623 3.589893 8.134003 4.495755 9.119669 3.516831 9.491212 0.000000 9.226340 1.370191 14.525345 1.224711 13.976505 3.701207 10.907016 3.021292 11.653484 1.395856 12.684342 6.956712 9.031159 4.689966 10.184933 4.332045 10.698402 8.372120 6.068812 9.340119 6.738147 9.568448 5.538569 10.408525 2.479411 11.737631 0.000000 8.997764 14.163153 1.370194 14.499854 1.224765 10.250331 3.701157 12.159768 3.021181 12.319408 1.395853 9.217531 6.919148 9.949194 4.689935 11.218709 4.331973 8.372082 8.840523 6.068800 10.566027 6.738220 11.510372 5.538522 11.595758 2.479333 13.698929 0.000000 11.601034 1.432529 16.324776 2.685284 15.868774 5.958148 12.992649 5.363140 13.731809 3.583197 14.624406 9.332215 11.352315 7.042184 12.368309 6.699520 12.866395 10.741211 8.405156 11.598997 9.097365 11.859247 7.858323 12.623704 4.831547 13.774280 2.378177 15.581269 0.000000 11.350266 16.011882 1.432540 16.547287 2.685356 12.354709 5.958195 14.349213 5.363125 14.304335 3.583334 11.565857 9.294887 12.171510 7.042246 13.475074 6.699538 10.741268 11.121492 8.405233 12.923883 9.097533 13.835423 7.858371 13.692819 4.831563 15.672262 2.378272 17.414645 0.000000 3.883699 7.439406 8.847126 7.085894 8.208526 2.859142 4.599745 4.427855 5.517315 5.231491 6.708102 2.189712 2.748623 2.151141 3.701760 3.421867 4.417207 2.730376 1.083110 2.791871 3.434679 3.623933 3.926655 4.389951 4.131378 5.564379 6.555139 7.873557 8.811178 10.121081 0.000000 3.266204 10.007202 7.469287 9.635376 7.110638 5.500437 2.887604 6.893151 4.447036 7.831198 5.260301 3.454920 2.170370 4.691670 2.169528 5.732142 3.434419 2.701439 3.399187 1.083657 4.751650 3.424534 5.764499 3.927814 6.734642 4.157366 9.142273 6.582826 11.379002 8.840438 2.777463 0.000000 2.600493 8.966424 12.140499 7.474689 11.116935 5.178349 7.652378 4.644015 8.145507 6.871019 9.891996 2.165269 4.090962 3.839776 6.385496 3.390778 6.771315 2.688790 3.422848 5.134335 1.088013 4.592119 2.141800 5.989542 5.514226 8.562499 7.665163 11.000448 9.996997 13.375290 4.342284 5.204418 0.000000 3.237803 10.583123 8.973111 9.746202 7.484687 6.261970 5.178353 6.930148 4.651721 8.409596 6.875808 3.424777 2.152396 5.173929 3.838649 5.690605 3.396070 2.672100 4.078325 3.415476 4.129356 1.086740 5.242724 2.150963 7.180665 5.518656 9.531213 7.672667 11.826211 10.005434 4.128822 4.317592 4.174900 0.000000 4.890882 7.083288 13.644820 5.285778 12.686079 4.356529 9.219677 2.851860 9.782657 5.261848 11.433283 3.417553 5.911708 3.404340 8.034919 2.173756 8.456950 4.625480 3.929389 6.809660 2.163496 6.403789 1.085313 7.719352 4.063564 10.150618 5.720526 12.546360 7.925453 14.881242 5.011968 6.761453 2.465855 5.984107 0.000000 5.249934 11.841715 7.083619 11.393925 5.286150 7.603509 4.356668 8.743567 2.852252 9.757849 5.262020 5.463343 3.387802 6.802590 3.404450 7.619268 2.173859 4.625244 5.675637 3.929427 6.429652 2.163299 7.458633 1.085293 8.695956 4.063876 10.978864 5.720850 13.151644 7.925881 5.280434 5.013071 6.606216 2.480371 8.290933 0.000000 6.434372 4.721476 10.506621 4.909636 10.042020 1.011236 6.863675 3.188940 7.736372 2.680786 8.625284 4.256867 5.565948 2.130345 6.253914 3.168625 6.863555 5.351360 2.914193 5.572264 4.870196 6.218375 4.455775 6.851752 2.126236 7.702281 4.076535 9.685354 6.138524 11.702744 2.861067 5.413731 5.957010 6.528507 5.340618 7.565281 0.000000 5.926631 11.572055 4.721354 11.669301 4.909535 7.360485 1.011226 9.177023 3.188819 9.570825 2.680604 6.125667 4.230738 6.923130 2.130357 8.171921 3.168675 5.351458 5.752884 2.914258 7.496463 4.870333 8.433514 4.455746 8.712799 2.126125 10.957054 4.076353 12.998192 6.138424 4.800055 2.893116 7.987483 5.955026 9.478926 5.340759 6.915090 0.000000 8.504177 2.333426 12.627380 3.204637 12.206461 2.524853 9.237177 3.269957 10.048356 1.016800 10.876413 6.224817 7.889139 3.849223 8.667613 4.144826 9.219332 7.503466 5.049440 7.981418 6.429275 8.464410 5.541576 9.126844 2.035607 10.027578 2.060918 11.871136 3.765001 13.762730 5.229914 7.783393 7.480688 8.624720 6.089579 9.745399 2.421859 9.247621 0.000000 8.096275 13.215208 2.333498 13.555786 3.204706 9.255835 2.524825 11.208897 3.269865 11.349426 1.016910 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5.146750 12.337882 2.064161 13.240170 2.086594 14.782456 3.864571 8.256973 6.269337 10.587182 7.287275 12.547816 5.347391 10.687426 3.728132 14.282333 0.000000 11.307346 2.130456 16.313136 2.765821 15.373777 5.355420 13.071628 6.320700 12.442423 3.987662 14.361740 9.078926 10.507828 6.745729 11.988997 7.220163 11.571338 10.294360 7.772394 11.522705 9.431406 10.027735 8.619124 10.595745 5.108666 13.262487 2.727005 15.310207 1.102575 17.444366 7.717403 12.036102 10.506325 9.408107 9.154831 10.457677 4.788187 13.734988 4.347567 14.535995 0.000000 12.330921 2.053884 17.749566 3.828460 16.820677 6.227566 14.410085 6.711571 13.681601 4.319108 15.724162 10.004695 11.621331 7.601009 13.254237 7.824109 12.772557 11.324157 8.771656 12.747616 10.173931 11.067093 9.195546 11.680517 5.655890 14.583191 3.302406 16.732751 1.098384 18.929503 8.861722 13.287833 11.227392 10.319555 9.576329 11.464097 5.840191 15.116602 4.319801 15.870131 1.815124 0.000000 11.389165 2.131022 16.227970 2.734895 15.429562 5.334143 13.018088 6.314179 12.121773 3.980369 14.192360 9.060586 10.397889 6.725358 11.887312 7.208463 11.287299 10.286705 7.747875 11.508558 9.423690 9.705350 8.613291 10.186950 5.096940 13.082557 2.711826 15.255904 1.102489 17.454653 7.694032 12.147212 10.506207 8.976471 9.155172 9.885445 4.760800 13.778850 4.349750 14.277082 1.800777 1.815647 0.000000 10.257294 17.349246 2.130609 15.031330 2.757479 13.710780 5.351799 15.329016 6.319638 16.094935 3.986618 11.515591 9.075741 13.016050 6.742260 14.112048 7.218874 10.231277 11.678030 7.768309 12.723442 9.436110 13.972490 8.619820 15.044520 5.106588 16.036621 2.722982 17.599358 1.102506 10.879096 7.750763 12.715783 10.513739 14.895496 9.160499 13.447708 4.786106 17.026852 4.348685 17.152358 18.694607 17.272179 0.000000 11.353276 18.327610 2.054024 15.991037 3.828336 14.723832 6.227783 16.374780 6.710724 17.109864 4.319232 12.550174 10.004262 14.045176 7.600973 15.158009 7.823752 11.263139 12.702210 8.770402 13.769225 10.176517 15.025330 9.193194 16.071284 5.655712 17.021030 3.302243 18.540016 1.098373 11.887804 8.892256 13.758310 11.221581 15.953385 9.574334 14.436736 5.843105 18.052841 4.319094 18.151842 19.635729 18.122145 1.815398 0.000000 10.132218 17.943335 2.131001 15.650439 2.742429 14.113771 5.338285 15.581818 6.314478 16.543747 3.981537 11.582123 9.063215 13.295437 6.728686 14.298107 7.209930 10.205132 11.912992 7.750695 12.704485 9.424731 14.019314 8.608910 15.414678 5.098721 16.596261 2.714772 18.295569 1.102469 11.205299 7.723298 12.577737 10.495594 14.886342 9.146750 13.945351 4.768179 17.443518 4.347441 17.938762 19.393601 17.942616 1.800732 1.815522 0.000000 0.3065116 0.0441431 0.0397973 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= 292 292 292 292 292 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 15126 LenP2D= 46367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.79D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 298 298 298 298 298 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1435.82363107965 -1434.62991416275 1.193716916905 -1435.66388370824 -1.033969545492 -1436.16216562151 -0.498281913267 -1436.41179199824 -0.249626376730 -1436.45826465482 -0.046472656584 -1436.46296483699 -0.004700182174 -1436.46619440482 -0.003229567826 -1436.46643841765 -0.000244012831 -1436.46646886310 -0.000030445449 -1436.46647238099 -0.000003517886 -1436.46651765887 -0.000045277882 -1436.46652289760 -0.000005238732 -1436.46652097499 0.000001922607 -1436.46653085610 -0.000009881104 -1436.46653105683 -0.000000200734 -1436.46653106459 -0.000000007755 -1436.46653106498 -0.000000000393 -1436.46653106498 0.000000000000 -1436.46653106497 0.000000000007 -1436.46653106 20 1.432334377773e+03 -8.478828102016e+03 3.048873396070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 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. -4.14146739e-01 -4.05574763e+00 -1.97989187e+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 39 40 41 42 43 44 45 46 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002853078 0.046145002 -0.014047545 -0.025903095 -0.026754663 -0.006777322 0.008115460 -0.007009005 -0.036555351 0.018889476 0.027680142 0.005733799 -0.003612294 0.008777152 0.033272910 -0.020794964 -0.036285977 -0.007845064 0.002579263 -0.012373808 -0.040333526 0.034269820 0.014654222 0.006656480 -0.022088797 -0.005438252 0.029790018 0.001576969 -0.021761931 -0.002006703 -0.011840702 -0.014038639 -0.015851223 -0.010629749 -0.015844690 0.002497743 0.035766959 0.004129105 -0.019366127 -0.034007033 0.002648647 -0.005486286 0.020957434 0.008644157 -0.020483895 0.010101905 0.032481048 0.004784832 0.008861095 0.016544830 0.030685707 -0.010390204 -0.007374221 0.001105326 0.007112702 -0.014898865 0.001915803 -0.013521562 -0.013650399 -0.010261447 0.025156844 0.012310675 0.003295672 -0.016928244 -0.002881672 0.029486398 0.000693154 0.007653042 0.000953628 -0.002779953 0.002250793 0.009210441 0.015994750 0.000736715 0.002333933 -0.011553816 -0.002914111 0.014669215 -0.010127876 0.005232278 -0.000753033 0.011264960 0.006937664 -0.003289170 0.017946924 -0.005204521 0.002104283 -0.015028421 -0.008033415 0.006932382 -0.009413385 -0.000864395 0.000206635 0.004419825 0.001690928 -0.006506707 -0.005056573 0.003390837 -0.001200232 0.003710727 0.003102981 0.002181427 0.005580513 0.001771735 0.001440088 -0.003929388 -0.000753691 0.004980170 -0.005027903 -0.004622161 -0.000945832 0.001674375 -0.000394675 -0.006705247 0.002638801 -0.006672724 -0.000285673 -0.004685242 -0.004119035 -0.003295433 0.004423038 0.004535740 0.004078280 -0.004623444 -0.005293346 -0.001261103 0.005247598 0.005168726 -0.001599867 -0.003354984 0.003340452 0.005896265 0.001339340 -0.001409940 -0.006904691 -0.000171224 -0.001232736 0.007550041 0.046145002 0.014040345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1436.55182616219 -1436.55189595201 -0.000069789825 -1436.55201577052 -0.000119818503 -1436.55202292770 -0.000007157183 -1436.55201779446 0.000005133235 -1436.55202410570 -0.000006311239 -1436.55202432130 -0.000000215595 -1436.55202432469 -0.000000003394 -1436.55202432489 -0.000000000195 -1436.55202432495 -0.000000000069 -1436.55202432493 0.000000000025 -1436.55202432 11 1.430118077844e+03 -8.421436914147e+03 3.021540550811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.560519 0.563608 0.576107 0.585704 0.606889 0.609485 0.614382 0.618002 0.630155 0.631530 0.633609 0.642449 0.646062 0.649930 0.655511 0.663494 0.680204 0.689742 0.694286 0.702385 0.707725 0.717611 0.722442 0.731760 0.740293 0.743955 0.758389 0.769174 0.788963 0.790002 0.799316 0.806956 0.811248 0.815302 0.826228 0.836832 0.842063 0.857931 0.869923 0.871262 0.894724 0.898487 0.920790 0.926905 0.938402 0.957225 0.959032 0.968441 0.972255 0.994328 0.997968 1.001280 1.014337 1.027690 1.027997 1.042262 1.052953 1.055232 1.061418 1.079611 1.086711 1.089868 1.095832 1.106074 1.115960 1.135160 1.156114 1.187736 1.192022 1.220147 1.225707 1.235047 1.245599 1.319403 1.327407 1.383207 1.389045 1.451968 1.454177 1.458189 1.462747 1.479838 1.488924 1.621265 1.621596 1.663943 1.664048 1.678631 22.277290 22.354189 22.376536 22.425796 22.446500 22.451280 22.489205 22.489760 22.533756 22.564957 22.578843 22.596683 22.622980 22.648971 22.681984 22.717647 22.728858 22.781744 22.785451 31.432295 31.432798 31.485729 31.488007 31.554872 31.557833 41.479575 41.479748 41.497291 41.497317 41.561630 29.116382 29.116380 29.117650 29.117677 29.117301 22.044183 22.044181 22.044094 22.044053 22.046858 22.046839 15.958693 15.958707 15.955913 15.955900 15.954866 15.958539 15.958534 15.953314 15.953372 15.953183 15.953209 15.953586 15.953760 15.954002 15.953920 15.954295 15.955073 15.954499 15.954715 2.405602 2.405460 2.188825 2.195235 2.443040 2.435777 2.590796 2.070034 2.070750 2.090052 2.089517 1.587386 1.569434 1.740328 1.722026 1.661305 1.665538 1.763260 1.787192 1.759962 1.771089 1.567344 1.581006 1.591888 1.595544 1.841292 1.750050 1.690536 1.704457 1.564603 1.623113 1.792420 1.606421 1.614074 1.341477 1.342179 1.649309 1.896301 2.006834 1.188787 1.187447 2.020788 1.610755 1.571875 1.646391 1.641732 1.445207 1.322189 1.364239 1.287082 1.327806 1.772039 1.432680 1.812905 2.058561 2.097289 1.591047 1.289672 1.456458 1.631610 1.625811 1.529459 1.496653 2.271518 2.256292 1.507907 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13254 0.85916 0.97365 0.87818 1.31177 0.99387 1.05657 0.42759 0.33437 0.26927 1.13237 0.85935 0.95036 0.88224 1.09169 1.11603 1.21703 0.30304 0.31993 0.41404 1.13237 0.85935 0.95037 0.88227 1.00052 1.24925 1.17489 0.19460 0.44432 0.39839 1.13251 0.85922 0.97085 0.86046 1.10327 1.16673 1.11745 0.30219 0.37793 0.40592 1.13251 0.85922 0.97112 0.86039 1.26095 1.09551 1.03065 0.44751 0.41219 0.22371 1.15912 0.83111 0.82790 0.73867 0.95675 1.05708 1.11486 0.11610 0.28479 0.38931 1.15912 0.83111 0.82815 0.73671 1.00657 1.12565 0.99671 0.19164 0.40967 0.18401 1.15977 0.83031 0.88344 0.76919 1.04284 0.94949 0.92627 0.16230 0.12219 0.23062 1.15977 0.83031 0.88330 0.76824 0.89176 0.92353 1.10355 -0.02491 0.27387 0.27270 1.15905 0.83125 0.82510 0.69975 0.99661 1.03031 1.12632 0.19716 0.16652 0.34323 1.15905 0.83125 0.82513 0.69988 0.98582 1.16050 1.00679 0.13541 0.41705 0.15581 1.17435 0.81389 0.75017 0.46711 0.90035 0.87465 0.82974 -0.11703 -0.15363 0.10106 1.17435 0.81389 0.75015 0.46170 0.89220 0.80787 0.90467 -0.11395 0.19219 -0.22312 1.17431 0.81393 0.75823 0.31188 0.93397 0.83291 0.83600 -0.16235 0.02407 0.14522 1.17431 0.81391 0.75837 0.31951 0.81773 0.84319 0.94062 -0.04717 0.17083 -0.12472 1.17435 0.81392 0.76168 0.42763 0.83628 0.90460 0.85152 0.01362 0.05971 0.15285 1.17435 0.81391 0.76160 0.42903 0.89602 0.81988 0.87642 -0.04226 0.18374 0.08206 1.17458 0.81366 0.78287 0.42691 0.92569 0.73049 0.82281 0.06057 0.18509 0.10331 1.17431 0.81396 0.74387 0.58205 0.91179 0.89948 0.82215 0.11560 0.20773 0.23613 1.17432 0.81401 0.74496 0.58379 0.88888 0.79027 0.95122 0.15729 0.20296 0.20890 1.17438 0.81402 0.75163 0.56615 0.91926 0.88603 0.80336 0.07339 0.19326 0.20464 1.17438 0.81399 0.75042 0.56726 0.92416 0.78336 0.90358 0.19803 0.24031 0.01807 1.17436 0.81405 0.74903 0.56327 0.93084 0.88013 0.81137 0.05396 0.15778 0.20475 1.17435 0.81407 0.74896 0.55441 0.88899 0.78703 0.94699 0.05556 0.21254 0.16670 1.17431 0.81427 0.77671 0.19909 0.81794 0.87946 0.86552 0.09968 0.11553 0.15456 1.17431 0.81427 0.77735 0.19758 0.85673 0.85198 0.85346 -0.01869 0.16012 0.21924 1.17448 0.81430 0.79816 0.13876 0.82656 0.83982 0.80955 0.06656 0.10437 0.13810 1.17448 0.81430 0.79822 0.13887 0.82087 0.79500 0.85987 0.07569 0.14658 0.08685 1.17438 0.81432 0.75290 0.67489 0.98265 0.75099 0.89338 0.19586 0.09122 0.15871 1.17438 0.81431 0.75294 0.67508 0.78120 0.97212 0.87362 0.11328 0.19501 0.13729 0.51250 0.20627 0.50797 0.20833 0.51084 0.21689 0.51539 0.21667 0.51248 0.23632 0.51274 0.23670 0.46933 0.15802 0.46905 0.15613 0.47875 0.15224 0.47884 0.15255 0.50993 0.24309 0.51233 0.24681 0.50977 0.24278 0.50989 0.24287 0.51234 0.24704 0.50974 0.24214 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 39 40 41 42 43 44 45 46 O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.236969 -0.286059 -0.286338 -0.296521 -0.293766 -0.475694 -0.469350 -0.076405 -0.082107 -0.375301 -0.376675 0.359339 0.340047 0.331822 0.333419 0.003843 0.005263 -0.025989 -0.507052 -0.516599 -0.386142 -0.373562 -0.339549 -0.349599 0.102930 0.113652 0.289353 0.289264 -0.489282 -0.489234 0.281232 0.283694 0.272275 0.267934 0.251205 0.250566 0.372647 0.374818 0.369012 0.368613 0.246979 0.240859 0.247451 0.247242 0.240622 0.248116 0.00000 -2.97695303e-01 -2.18705343e+00 1.34929344e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7567 -5.5589 3.4296 6.5754 -82.8557 -167.5076 -180.9139 -5.0772 13.6771 1.7575 60.9034 -23.7485 -37.1549 -5.0772 13.6771 1.7575 -289.4818 17.5488 96.2159 39.9467 -304.3538 128.2333 32.5199 -4.4786 38.8304 -46.1274 -18349.1734 -2527.1227 -1896.2536 -229.5185 915.5194 -296.7845 663.9204 86.8008 762.3271 -4099.6596 -4809.6790 -732.0417 -122.3364 138.0350 -115.5975 0 -1436.5520243 4.273E-9 1.182E-5 45.2801543,-17.6564225,-27.6237318,-3.7747503,10.1685934,1.3066883 C01 [X(C19H16N6O5)] -0.2976953 -2.1870534 1.3492934 @ -0.000000251 0.000003152 -0.000002769 -0.000014512 0.000018324 0.000001625 -0.000018582 0.000029753 -0.000009747 0.000006640 -0.000003181 0.000012287 -0.000001705 -0.000000658 0.000025374 0.000002624 0.000005185 -0.000035194 -0.000029648 0.000025870 -0.000000932 -0.000001347 0.000015923 0.000001491 -0.000011952 -0.000004935 0.000002889 0.000026740 -0.000005864 0.000008813 0.000041268 -0.000002290 0.000006076 0.000001645 -0.000001393 0.000005702 0.000006025 0.000001573 0.000000358 0.000007699 -0.000003104 0.000044689 0.000025487 -0.000013072 -0.000005168 -0.000002472 -0.000004389 -0.000016227 -0.000000450 0.000001558 -0.000003087 -0.000005774 -0.000005176 0.000001818 -0.000004469 -0.000001489 -0.000009897 -0.000007001 0.000000667 -0.000001938 0.000005610 0.000001646 -0.000003020 -0.000000517 0.000001154 -0.000001803 -0.000001765 -0.000001549 -0.000007940 -0.000005349 0.000000174 0.000002026 -0.000018060 -0.000008068 -0.000005310 -0.000028807 -0.000010002 0.000004937 0.000028246 -0.000029638 0.000000045 0.000003264 -0.000007818 -0.000028697 -0.000024668 -0.000007475 -0.000022790 0.000019872 0.000001046 0.000024726 -0.000001110 0.000000371 0.000002905 0.000000021 0.000002972 -0.000000081 -0.000001052 0.000001307 0.000002398 0.000000190 -0.000000081 -0.000001041 -0.000000728 0.000001507 0.000001325 0.000000983 0.000000300 -0.000000406 -0.000002695 0.000009246 0.000002375 0.000006849 -0.000014781 -0.000001260 -0.000002031 0.000006917 0.000008578 -0.000004187 -0.000004879 0.000003371 0.000002403 -0.000003676 0.000005408 -0.000001132 0.000008326 -0.000001757 -0.000000388 0.000006026 0.000004548 0.000001262 -0.000003563 -0.000008803 0.000004454 -0.000004924 -0.000002736 -0.000000631 -0.000000993 -0.000003160 392.2404999999997 AuxInfo=1/0/N:29,30,21,22,23,24,19,20,12,13,16,17,14,15,18,25,26,27,28,8,9,6,7,10,11,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1,28.1/rA:46O1OOO1O1NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s7;s8s14;s9s15;s1s12s13;s12s14;s13s15;s12;s13;s16s21;s17s22;s6s8s10;s7s9s11;s2s4s10;s3s5s11;s2;s3;s19;s20;s21;s22;s23;s24;s6;s7;s10;s11;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000128082 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H16N6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.2404999999997 0 1 AuxInfo=1/0/N:29,30,21,22,23,24,19,20,12,13,16,17,14,15,18,25,26,27,28,8,9,6,7,10,11,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1,28.1/rA:46O1OOO1O1NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s7;s8s14;s9s15;s1s12s13;s12s14;s13s15;s12;s13;s16s21;s17s22;s6s8s10;s7s9s11;s2s4s10;s3s5s11;s2;s3;s19;s20;s21;s22;s23;s24;s6;s7;s10;s11;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1900.inp" -scrdir="/scratch/" chk=000128082-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 000128082 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 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000118 0.000032 0.061214 0.013630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.323216e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2533.2262663215 332 784 332 106 106 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 46 46 46 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 0 0 0 0 0 0 0 0 392.2404999999997 AuxInfo=1/0/N:29,30,21,22,23,24,19,20,12,13,16,17,14,15,18,25,26,27,28,8,9,6,7,10,11,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1,28.1/rA:46O1OOO1O1NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s7;s8s14;s9s15;s1s12s13;s12s14;s13s15;s12;s13;s16s21;s17s22;s6s8s10;s7s9s11;s2s4s10;s3s5s11;s2;s3;s19;s20;s21;s22;s23;s24;s6;s7;s10;s11;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.371846 0.000000 9.534327 16.395911 0.000000 8.729172 2.355380 14.069987 0.000000 7.578564 15.312287 2.355218 13.047253 0.000000 6.120566 4.293028 12.748401 2.753487 11.431529 0.000000 5.305506 12.819041 4.292916 10.598115 2.754355 8.844348 0.000000 6.433802 4.664417 14.393360 4.252484 12.886071 2.298034 10.267859 0.000000 6.375188 12.231390 4.663490 9.975993 4.253203 8.555772 2.298676 10.192105 0.000000 8.291890 2.265666 15.140051 2.353940 13.863054 2.446989 11.287320 2.409337 10.908385 0.000000 7.705759 14.314709 2.265636 12.011715 2.354268 10.621119 2.446566 12.256245 2.408574 13.012315 0.000000 2.403642 8.035273 10.598923 6.451831 8.924034 3.782264 6.332839 4.224318 6.694483 5.957343 8.530955 0.000000 2.403024 9.807470 8.034515 7.837269 6.452059 5.575367 3.781639 6.639012 4.224958 7.981984 5.956366 2.611087 0.000000 4.771029 5.625658 12.064074 4.150178 10.602295 1.406999 7.981681 2.344312 7.907971 3.583932 9.934366 2.409677 4.473786 0.000000 4.207446 11.599843 5.625373 9.431488 4.150629 7.551353 1.406653 8.915154 2.345943 9.994705 3.583573 4.990776 2.409183 6.644583 0.000000 5.031550 5.774131 13.182700 4.847393 11.611289 2.257875 8.995590 1.411867 9.048875 3.526672 11.060245 2.830176 5.312166 1.440729 7.638507 0.000000 5.058205 11.207366 5.773563 9.005735 4.848447 7.351390 2.258422 8.875350 1.412035 9.740877 3.525967 5.288118 2.830794 6.600834 1.442630 7.691866 0.000000 1.275277 9.399821 9.346916 7.654003 7.580747 5.109081 5.054507 5.723816 5.722808 7.390356 7.352802 1.500820 1.503060 3.808929 3.769595 4.327736 4.332556 0.000000 3.650437 6.863052 10.723999 5.114807 9.223899 2.571271 6.596934 3.677615 6.642077 4.933268 8.606601 1.421019 3.087059 1.403458 5.257226 2.496208 5.302027 2.555173 0.000000 2.832033 10.983071 6.861076 8.930799 5.114768 6.788663 2.569329 7.920466 3.675079 9.219254 4.930321 3.832227 1.419812 5.731691 1.400003 6.587284 2.493559 2.493229 4.329538 0.000000 2.849498 8.137292 11.841880 6.914345 10.083716 4.161476 7.552721 3.778014 7.998371 5.918133 9.805076 1.432840 3.852385 2.786504 6.234781 2.416580 6.586349 2.508252 2.476970 4.999205 0.000000 3.664080 9.335306 8.139680 7.315179 6.917726 5.288677 4.163888 6.569488 3.781418 7.652427 5.920357 3.110143 1.433164 4.389604 2.789233 5.368745 2.419553 2.573392 3.137433 2.475797 4.370399 0.000000 4.233340 7.141856 13.076913 6.253839 11.371694 3.600776 8.804095 2.560385 9.087925 4.879230 10.999161 2.482314 5.061338 2.468347 7.460576 1.414967 7.685235 3.820753 2.899001 6.277681 1.404050 5.363295 0.000000 4.840174 10.088814 7.139383 7.958699 6.252850 6.280834 3.599119 7.775138 2.558932 8.607367 4.876713 4.504765 2.483304 5.572926 2.467896 6.653849 1.412844 3.868064 4.379446 2.895210 5.777898 1.407986 6.742932 0.000000 6.907733 3.609498 14.091946 2.909751 12.722284 1.390090 10.119996 1.344906 9.867771 1.397521 11.955425 4.574538 6.694329 2.239621 8.800518 2.170613 8.632576 6.025064 3.626979 7.950313 4.532637 6.459385 3.562902 7.519246 0.000000 6.420621 13.099519 3.609135 10.827769 2.910189 9.307988 1.389784 10.887346 1.345265 11.714664 1.397121 7.147992 4.573926 8.575641 2.239671 9.679375 2.170529 5.993719 7.239249 3.623985 8.425933 4.535263 9.610656 3.560938 10.624478 0.000000 9.037605 1.390325 15.078195 1.262457 13.955069 2.932785 11.445497 3.692961 10.906958 1.385414 12.986268 6.703447 8.421494 4.298643 10.218109 4.615819 9.853747 8.040019 5.494119 9.592817 6.906322 7.969560 6.020145 8.749657 2.461888 11.753404 0.000000 8.150608 15.299674 1.390221 12.997340 1.261988 11.537231 2.933040 13.112187 3.693229 13.952237 1.386154 9.257551 6.703134 10.793677 4.298764 11.877206 4.616204 7.983582 9.435461 5.492608 10.484856 6.909346 11.733190 6.018582 12.862741 2.462225 13.960046 0.000000 11.378516 1.481656 16.652889 2.764957 15.725653 5.284570 13.322975 6.034513 12.600282 3.628568 14.630113 9.065673 10.590343 6.680065 12.178467 7.036063 11.697076 10.345732 7.792443 11.695520 9.328512 10.031224 8.434549 10.625308 4.871719 13.492041 2.425209 15.635028 0.000000 10.325734 17.561548 1.481913 15.240072 2.764771 13.870644 5.284921 15.464604 6.034093 16.274390 3.628817 11.589878 9.065429 13.146053 6.680132 14.227752 7.036097 10.279828 11.789853 7.791550 12.787654 9.331412 14.057538 8.432626 15.203772 4.871704 16.237885 2.424969 17.831583 0.000000 3.984377 7.075868 9.909693 5.069195 8.522499 2.933983 5.917840 4.532959 5.836739 5.380886 7.794962 2.193009 2.798571 2.189488 4.628595 3.493686 4.569358 2.796052 1.093846 3.907561 3.472350 2.676474 3.992429 3.709179 4.210763 6.459431 5.685556 8.659593 7.825652 11.006312 0.000000 2.517851 11.484652 7.104747 9.499705 5.100831 7.263699 2.959213 8.219277 4.548357 9.653328 5.405633 4.084582 2.172730 6.136532 2.202888 6.859779 3.502297 2.661991 4.771596 1.094270 5.080346 3.459486 6.406885 3.988656 8.354182 4.232484 10.101601 5.714599 12.250159 7.856713 4.486294 0.000000 2.512040 9.183309 11.878552 8.007168 10.028029 5.254910 7.605493 4.713531 8.248835 6.945335 9.917695 2.164882 4.081723 3.879658 6.354725 3.420174 6.851294 2.651495 3.445769 5.058984 1.094407 4.789513 2.176276 6.172268 5.574071 8.565964 7.975370 10.509173 10.399788 12.754561 4.347800 4.980858 0.000000 3.969946 8.558744 9.176832 6.655738 8.008681 4.583860 5.255689 5.760883 4.702457 6.844481 6.937445 2.801972 2.183445 3.718448 3.882634 4.632698 3.412285 2.785236 2.674258 3.456168 3.924293 1.094212 4.722392 2.163785 5.667134 5.567792 7.218520 7.971867 9.314728 10.396347 2.436138 4.345791 4.477892 0.000000 4.904805 7.534874 14.020281 6.950456 12.265316 4.438711 9.734052 2.875118 10.075146 5.284348 11.962382 3.478976 6.006699 3.464354 8.404664 2.181830 8.668271 4.694102 3.992561 7.183977 2.186128 6.347458 1.093569 7.731357 4.105175 10.576042 6.544931 12.666811 8.908272 14.972417 5.085958 7.235647 2.536231 5.691734 0.000000 5.796228 9.970728 7.532920 7.863741 6.949953 6.443789 4.437594 8.008697 2.874122 8.638147 5.282525 5.180032 3.479539 5.907565 3.464359 7.007646 2.180215 4.758665 4.881105 3.988605 6.399784 2.188307 7.224723 1.093638 7.656004 4.103985 8.684141 6.544015 10.424903 8.906803 4.205328 5.081824 6.868607 2.513478 8.202690 0.000000 6.652565 4.076100 12.478121 2.090468 11.293122 1.024205 8.761612 3.256805 8.325104 2.723757 10.374714 4.390923 5.791755 2.213966 7.531244 3.268153 7.223724 5.563931 3.029647 6.923990 4.994400 5.376719 4.574872 6.184070 2.129640 9.115022 2.690670 11.323496 4.816009 13.625435 3.023955 7.473933 6.084376 4.746840 5.449519 6.260223 0.000000 5.527964 13.507758 4.078715 11.302902 2.093598 9.498356 1.024135 10.848461 3.258020 11.940969 2.725672 6.838318 4.388312 8.591962 2.212055 9.551367 3.268339 5.487193 7.200731 3.026740 7.990669 4.995279 9.280830 4.572569 10.751864 2.130636 12.131728 2.693291 14.031113 4.818932 6.571387 3.051445 7.954167 6.086779 10.173011 5.447970 9.447917 0.000000 8.873386 2.386077 16.077756 3.246678 14.753225 3.334537 12.162454 2.589015 11.824993 1.022220 13.941166 6.577248 8.753808 4.297540 10.849582 3.922654 10.627789 8.051279 5.690426 10.014356 6.335674 8.467509 5.149003 9.474820 2.064196 12.626338 2.086324 14.871516 3.865061 17.203010 6.246307 10.404336 7.298515 7.623387 5.348954 9.510861 3.726258 12.800264 0.000000 8.476784 14.539552 2.385312 12.228649 3.246581 10.994305 3.334273 12.704654 2.588189 13.338705 1.022181 9.125764 6.576603 10.390446 4.297573 11.556467 3.921973 8.026829 9.107095 5.687341 10.422111 6.338191 11.568507 5.146750 12.337882 2.064161 13.240170 2.086593 14.782456 3.864569 8.256974 6.269337 10.587183 7.287276 12.547816 5.347392 10.687426 3.728132 14.282333 0.000000 11.307346 2.130456 16.313137 2.765821 15.373777 5.355420 13.071629 6.320701 12.442423 3.987662 14.361740 9.078927 10.507828 6.745730 11.988997 7.220163 11.571338 10.294361 7.772395 11.522705 9.431406 10.027735 8.619125 10.595746 5.108666 13.262488 2.727005 15.310207 1.102575 17.444366 7.717403 12.036102 10.506325 9.408108 9.154831 10.457677 4.788187 13.734988 4.347567 14.535996 0.000000 12.330921 2.053884 17.749565 3.828460 16.820677 6.227566 14.410085 6.711571 13.681600 4.319107 15.724162 10.004695 11.621331 7.601009 13.254237 7.824109 12.772556 11.324157 8.771656 12.747616 10.173930 11.067093 9.195546 11.680517 5.655890 14.583191 3.302405 16.732750 1.098384 18.929502 8.861722 13.287832 11.227392 10.319554 9.576329 11.464096 5.840190 15.116601 4.319801 15.870131 1.815123 0.000000 11.389165 2.131021 16.227971 2.734895 15.429562 5.334143 13.018088 6.314179 12.121773 3.980368 14.192360 9.060586 10.397890 6.725359 11.887312 7.208463 11.287299 10.286706 7.747875 11.508558 9.423689 9.705350 8.613290 10.186951 5.096939 13.082558 2.711826 15.255904 1.102488 17.454653 7.694031 12.147212 10.506206 8.976471 9.155172 9.885446 4.760800 13.778850 4.349750 14.277082 1.800777 1.815646 0.000000 10.257293 17.349246 2.130608 15.031330 2.757479 13.710779 5.351798 15.329016 6.319638 16.094935 3.986618 11.515590 9.075740 13.016050 6.742260 14.112048 7.218874 10.231276 11.678030 7.768308 12.723441 9.436110 13.972490 8.619819 15.044520 5.106587 16.036620 2.722982 17.599357 1.102507 10.879096 7.750763 12.715783 10.513739 14.895496 9.160499 13.447708 4.786106 17.026851 4.348684 17.152358 18.694607 17.272179 0.000000 11.353277 18.327610 2.054025 15.991038 3.828336 14.723833 6.227783 16.374781 6.710726 17.109865 4.319233 12.550175 10.004262 14.045176 7.600974 15.158010 7.823753 11.263139 12.702211 8.770402 13.769226 10.176518 15.025331 9.193194 16.071285 5.655713 17.021030 3.302244 18.540016 1.098374 11.887805 8.892257 13.758311 11.221582 15.953386 9.574335 14.436736 5.843106 18.052842 4.319094 18.151843 19.635729 18.122146 1.815398 0.000000 10.132219 17.943335 2.131001 15.650439 2.742429 14.113771 5.338285 15.581818 6.314479 16.543748 3.981538 11.582123 9.063215 13.295437 6.728686 14.298108 7.209931 10.205132 11.912992 7.750695 12.704486 9.424732 14.019314 8.608909 15.414678 5.098721 16.596261 2.714773 18.295569 1.102469 11.205300 7.723298 12.577738 10.495595 14.886341 9.146750 13.945351 4.768179 17.443519 4.347440 17.938763 19.393601 17.942616 1.800732 1.815523 0.000000 C19H16N6O5 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 0 0 0 0 0 0 0 0 392.2404999999997 AuxInfo=1/0/N:29,30,21,22,23,24,19,20,12,13,16,17,14,15,18,25,26,27,28,8,9,6,7,10,11,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,26.1,27.1,28.1/rA:46O1OOO1O1NNN2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s6;s7;s8s14;s9s15;s1s12s13;s12s14;s13s15;s12;s13;s16s21;s17s22;s6s8s10;s7s9s11;s2s4s10;s3s5s11;s2;s3;s19;s20;s21;s22;s23;s24;s6;s7;s10;s11;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3065116 0.0441431 0.0397973 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= 22578 NPrTT= 118048 LenC2= 15126 LenP2D= 46367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.79D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 298 298 298 298 298 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1435.97801437258 -1435.06430954393 0.913704828651 -1435.85430777331 -0.789998229383 -1433.22125469868 2.633053074625 -1436.47210800819 -3.250853309510 -1436.49027600820 -0.018168000005 -1436.54576028881 -0.055484280615 -1436.54994424512 -0.004183956309 -1436.55180871229 -0.001864467168 -1436.55192874279 -0.000120030500 -1436.55193833770 -0.000009594907 -1436.55201207926 -0.000073741561 -1436.55201723575 -0.000005156488 -1436.55201352143 0.000003714312 -1436.55202136112 -0.000007839681 -1436.55202159951 -0.000000238398 -1436.55202161814 -0.000000018627 -1436.55202161889 -0.000000000750 -1436.55202161889 -0.000000000002 -1436.55202161896 -0.000000000069 -1436.55202162 20 1.430118158541e+03 -8.421437089601e+03 3.021540643119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 939524096 MDV= 939297451 LenX= 939297451 LenY= 939186786 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523300 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= 540000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 1.19D+03 2.46D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 3.34D+02 3.16D+00. 138 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 1.34D+00 8.26D-02. 138 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 1.15D-03 3.21D-03. 125 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 2.20D-07 3.04D-05. 31 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 2.78D-11 2.64D-07. 3 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 4.93D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 711 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 529.132 6.591 282.564 19.844 -20.292 152.969 821.372 19.179 607.283 57.668 -90.735 294.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6320.700S Mon Jul 3 12:17:26 2017 -18.83206 -18.83195 -18.78159 -18.78156 -18.73814 -14.07704 -14.07673 -14.06012 -14.05984 -14.00046 -13.99975 -10.08146 -10.08131 -10.02269 -10.02178 -9.97738 -9.97012 -9.96999 -9.95403 -9.95373 -9.94055 -9.93918 -9.91962 -9.91670 -9.91616 -9.91541 -9.91042 -9.91010 -9.90733 -9.90328 -1.04315 -1.04301 -0.96813 -0.96789 -0.95426 -0.95398 -0.93174 -0.88940 -0.88916 -0.82126 -0.82085 -0.77966 -0.77438 -0.70948 -0.70309 -0.68709 -0.68439 -0.67511 -0.66558 -0.61828 -0.60697 -0.58429 -0.58184 -0.57312 -0.57279 -0.56933 -0.54330 -0.52030 -0.51923 -0.50904 -0.50145 -0.49888 -0.48129 -0.45887 -0.45690 -0.45680 -0.45122 -0.43698 -0.42824 -0.42115 -0.42086 -0.41901 -0.41352 -0.41026 -0.40371 -0.40274 -0.39662 -0.39374 -0.39158 -0.38634 -0.38574 -0.36879 -0.34885 -0.34087 -0.33542 -0.33528 -0.33309 -0.32682 -0.31912 -0.31352 -0.30992 -0.29030 -0.28816 -0.27934 -0.27919 -0.27085 -0.26489 -0.26484 -0.26312 -0.23717 -0.23639 -0.21415 -0.21135 -0.20543 -0.20104 -0.18956 -0.09309 -0.06609 -0.05558 -0.03505 -0.03062 -0.02146 0.01328 0.01795 0.01798 0.01936 0.03227 0.05371 0.05407 0.07211 0.07296 0.08604 0.08798 0.09722 0.10386 0.10616 0.11806 0.11906 0.12174 0.13171 0.13401 0.14354 0.14789 0.15312 0.15581 0.15761 0.15778 0.15953 0.16132 0.16759 0.16899 0.18104 0.18496 0.19428 0.19807 0.20351 0.20396 0.20431 0.20440 0.21414 0.21774 0.22291 0.23617 0.24326 0.24429 0.24651 0.24882 0.25084 0.25528 0.25684 0.26581 0.27108 0.27549 0.27939 0.28475 0.29265 0.29328 0.30135 0.30565 0.31151 0.31226 0.31788 0.32366 0.32806 0.33398 0.33640 0.34217 0.34652 0.35016 0.35293 0.36054 0.36305 0.36678 0.36982 0.37229 0.38502 0.38663 0.39029 0.39977 0.40408 0.40602 0.41225 0.41411 0.41798 0.42345 0.42748 0.42955 0.43477 0.44510 0.45427 0.46134 0.47442 0.47513 0.47928 0.48383 0.48664 0.49067 0.49771 0.51124 0.52311 0.52839 0.53456 0.53938 0.55617 0.56052 0.56363 0.57610 0.58568 0.60688 0.60948 0.61439 0.61801 0.63013 0.63153 0.63361 0.64245 0.64606 0.64993 0.65552 0.66350 0.68020 0.68974 0.69428 0.70238 0.70771 0.71762 0.72245 0.73177 0.74028 0.74391 0.75838 0.76917 0.78896 0.79001 0.79932 0.80696 0.81125 0.81530 0.82623 0.83683 0.84207 0.85792 0.86992 0.87125 0.89472 0.89847 0.92078 0.92689 0.93840 0.95721 0.95902 0.96841 0.97224 0.99431 0.99795 1.00126 1.01431 1.02770 1.02799 1.04225 1.05291 1.05523 1.06141 1.07958 1.08671 1.08988 1.09583 1.10604 1.11592 1.13513 1.15608 1.18773 1.19201 1.22013 1.22570 1.23505 1.24559 1.31940 1.32739 1.38320 1.38904 1.45197 1.45420 1.45821 1.46277 1.47982 1.48896 1.62126 1.62158 1.66393 1.66403 1.67862 22.27729 22.35419 22.37654 22.42580 22.44650 22.45128 22.48920 22.48976 22.53375 22.56496 22.57884 22.59668 22.62298 22.64897 22.68198 22.71765 22.72886 22.78174 22.78545 31.43229 31.43279 31.48573 31.48801 31.55488 31.55784 41.47957 41.47975 41.49730 41.49733 41.56163 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 39 40 41 42 43 44 45 46 O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.236956 -0.286068 -0.286331 -0.296542 -0.293798 -0.475708 -0.469443 -0.076406 -0.082131 -0.375231 -0.376657 0.359222 0.339945 0.331837 0.333595 0.003961 0.005334 -0.025984 -0.506965 -0.516760 -0.386203 -0.373453 -0.339551 -0.349647 0.102891 0.113616 0.289343 0.289366 -0.489261 -0.489266 0.281213 0.283715 0.272287 0.267928 0.251200 0.250575 0.372617 0.374820 0.369012 0.368609 0.246972 0.240857 0.247443 0.247258 0.240628 0.248118 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 24 25 26 27 28 29 30 O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C -0.236956 -0.286068 -0.286331 -0.296542 -0.293798 -0.103091 -0.094623 -0.076406 -0.082131 -0.006219 -0.008047 0.359222 0.339945 0.331837 0.333595 0.003961 0.005334 -0.025984 -0.225752 -0.233045 -0.113917 -0.105525 -0.088351 -0.099072 0.102891 0.113616 0.289343 0.289366 0.246010 0.246738 0.00000 -2.98408839e-01 -2.55971100e+00 -2.26387953e-01 5.29132290e+02 6.59138762e+00 2.82563846e+02 1.98440372e+01 -2.02921405e+01 1.52968517e+02 -3.9938 -1.5080 -0.0008 0.0010 0.0014 3.2757 14.0185 28.7369 32.0712 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0062 28.7283 32.0691 48.5033 56.7420 65.4850 67.9574 71.7890 80.8253 87.6558 93.5733 107.0613 121.2713 146.7568 162.0586 167.3863 190.4187 213.5931 222.1636 243.8553 256.2406 272.6557 278.0768 286.3444 326.2844 335.3760 358.3111 360.5421 376.7257 390.9824 435.8505 439.6008 460.2602 480.5487 532.5717 559.4915 583.2920 593.7834 637.8041 653.6166 653.8158 656.3902 676.5984 677.4632 679.4345 680.7295 707.7637 708.7523 709.0897 729.4313 733.2766 748.2091 755.4508 756.2371 774.5844 784.1779 826.4633 832.5813 838.2918 850.0397 858.8413 900.7902 901.9881 907.4078 914.6354 932.4296 966.4209 969.6218 977.5325 979.0763 989.5869 1047.1427 1047.9327 1103.1900 1120.0796 1120.2288 1124.0536 1130.6279 1152.3048 1153.2962 1168.4394 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