Gaussian 09 GINC-KIMIK2077 CBGUSER 000129968 EM64L-G09RevD.01 4-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 342.24629999999974 0 1 AuxInfo=1/0/N:26,27,25,8,22,21,24,23,10,20,19,9,18,15,12,11,14,16,13,17,3,4,5,6,7,1,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,25.2/rA:46OON2N2N2NN2CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s8;s3;;s3s12;s1;s2s11;s2;s4s5s10;s14s16;s11;s12s19;s14;s12;s13;s16;s21s24;s22;s23s26;s8;s8;s9;s9;s10;s10;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18330.inp" -scrdir="/scratch/" chk=000129968.chk nprocshared=4 mem=3GB #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 000129968 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 14 14 14 14 14 12 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 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 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 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 1 2 2 3 3 4 4 5 5 6 6 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 27 9 14 15 16 11 13 6 17 7 17 7 46 9 10 28 29 30 31 17 32 33 15 19 13 20 22 23 18 21 34 35 18 24 36 20 37 38 25 39 26 40 27 41 25 42 43 27 44 45 1.4268 1.3609 1.422 1.3703 1.3528 1.3464 1.3404 1.3171 1.3274 1.3449 1.3402 1.0145 1.5224 1.5291 1.0978 1.0978 1.0979 1.0962 1.4995 1.0971 1.0972 1.4925 1.3802 1.4106 1.4014 1.4052 1.3922 1.395 1.395 1.0981 1.098 1.3903 1.3903 1.0861 1.3873 1.0845 1.0877 1.395 1.0865 1.3918 1.0879 1.3971 1.0886 1.3948 1.0841 1.0861 1.3893 1.0857 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 9 15 11 6 7 4 4 7 5 9 9 9 10 10 28 1 1 1 8 8 30 8 8 8 17 17 32 3 3 15 13 13 20 3 3 12 1 1 18 2 2 2 11 11 34 2 2 18 4 4 5 14 14 16 11 11 20 12 12 19 14 14 25 12 12 26 13 13 27 16 16 25 21 21 24 22 22 27 23 23 26 1 2 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 14 16 13 17 17 7 46 46 6 10 28 29 28 29 29 8 30 31 30 31 31 17 32 33 32 33 33 15 19 19 20 22 22 12 23 23 18 21 21 11 34 35 34 35 35 18 24 24 5 10 10 16 36 36 20 37 37 19 38 38 25 39 39 26 40 40 27 41 41 25 42 42 24 43 43 27 44 44 26 45 45 117.0768 116.782 118.2162 98.0389 104.7603 116.1054 121.9636 121.9311 104.5282 111.6514 109.4918 109.3418 110.3448 110.3998 105.4183 108.8693 111.5088 109.0071 107.8307 110.1212 109.4914 112.3064 109.7156 109.922 108.6219 109.4284 106.679 116.5249 124.1068 119.3683 118.0742 120.3347 121.5911 121.8569 120.0905 118.0526 120.0194 119.9827 119.9978 109.3512 110.5307 111.0629 107.4117 108.937 109.4609 119.6751 119.6633 120.6616 116.5673 121.642 121.7907 119.6671 122.1038 118.2079 117.539 122.0569 120.4039 120.2069 120.7024 119.0906 120.0002 120.3277 119.6721 120.402 120.6136 118.9844 121.6204 119.7908 118.5888 119.6783 124.4424 115.8792 119.9951 119.925 120.0799 119.5761 120.1914 120.2325 120.0142 119.9101 120.0757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 14 14 14 9 9 16 16 16 15 15 13 13 11 11 17 17 6 6 17 7 7 4 46 10 10 10 28 28 28 29 29 29 9 9 9 28 28 28 29 29 29 8 8 32 32 33 33 3 3 3 19 19 19 3 3 15 15 20 20 22 22 13 13 22 22 13 13 20 20 3 3 12 12 1 1 21 21 1 1 18 18 2 2 24 24 2 2 18 18 11 11 37 37 14 14 39 39 12 12 40 40 13 13 41 41 16 16 42 42 22 22 44 44 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 9 9 9 14 14 15 15 15 16 16 11 11 13 13 6 6 17 17 7 17 17 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 15 15 15 15 15 15 19 19 19 19 13 13 13 13 20 20 20 20 22 22 22 22 23 23 23 23 18 18 18 18 21 21 21 21 18 18 18 18 24 24 24 24 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 27 27 27 27 8 30 31 18 21 11 34 35 18 24 15 19 12 23 7 46 5 10 6 4 10 5 5 1 30 31 1 30 31 1 30 31 17 32 33 17 32 33 17 32 33 4 5 4 5 4 5 2 34 35 2 34 35 20 37 20 37 3 23 3 23 19 38 19 38 26 40 26 40 27 41 27 41 16 36 16 36 25 39 25 39 14 36 14 36 25 42 25 42 12 38 12 38 24 43 24 43 27 44 27 44 26 45 26 45 21 43 21 43 23 45 23 45 150.823 31.9737 -89.0286 29.9882 -149.9979 -178.2674 -60.221 61.4781 -179.9978 -0.0096 -179.9568 -0.0141 0.0162 -179.9877 -0.0244 -179.9987 0.014 179.9715 -0.0146 0.0001 -179.9572 0.0261 -179.9996 -179.3526 -58.2245 61.1903 -56.8518 64.2763 -176.3089 58.1812 179.3093 -61.2759 -178.1195 -57.2114 59.8001 59.8695 -179.2224 -62.2109 -56.2614 64.6467 -178.3418 -89.9575 89.9977 148.5071 -31.5377 32.4029 -147.6418 89.9503 -30.0296 -148.5023 -89.9953 150.0249 31.5521 0.0098 -179.8269 179.951 0.1143 -0.0143 179.9895 179.9878 -0.0084 0.0097 179.9604 -179.9924 -0.0417 -0.0001 -179.9946 -179.9979 0.0076 -179.9871 0.0078 0.0092 -179.9959 179.9951 1.703 -0.0188 -178.311 -179.9947 0.02 0.0193 -179.966 179.9999 -1.6418 0.0118 178.3701 -179.9931 -0.1184 -0.0051 179.8696 -0.0075 -179.9589 179.8321 -0.1194 -0.0125 -179.9762 179.9729 0.0092 0.0082 -179.9932 -179.9972 0.0014 -0.0012 179.9927 -179.9962 -0.0023 0.0054 179.969 -179.8797 0.0839 -0.0076 179.9985 179.9938 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 276 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= 20100 NPrTT= 103909 LenC2= 13941 LenP2D= 42853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.39D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00139 0.00161 0.00394 0.00490 0.01008 0.01630 0.01892 0.01908 0.02008 0.02045 0.02089 0.02094 0.02107 0.02130 0.02151 0.02155 0.02156 0.02158 0.02164 0.02174 0.02180 0.02182 0.02185 0.02189 0.02194 0.02205 0.02212 0.02216 0.02265 0.02301 0.02579 0.03582 0.03827 0.04218 0.04879 0.05412 0.05445 0.05755 0.05885 0.06791 0.07176 0.07464 0.08050 0.09360 0.11104 0.11383 0.11934 0.12732 0.13558 0.14322 0.14877 0.15706 0.15960 0.16000 0.16000 0.16004 0.16010 0.16019 0.16030 0.16053 0.16088 0.21447 0.21901 0.21953 0.22012 0.22139 0.22253 0.22427 0.22791 0.23403 0.23623 0.23781 0.24093 0.24611 0.24933 0.25001 0.25207 0.26180 0.28155 0.29091 0.30165 0.30961 0.32067 0.33657 0.33888 0.33922 0.33935 0.33953 0.33983 0.34014 0.34102 0.34554 0.34983 0.35066 0.35095 0.35224 0.35251 0.35261 0.35317 0.35356 0.35601 0.35940 0.36461 0.37276 0.39178 0.40526 0.41664 0.42056 0.42816 0.43255 0.44061 0.44682 0.45348 0.45625 0.45787 0.46450 0.46623 0.46943 0.46988 0.47394 0.47671 0.49048 0.49280 0.52078 0.53159 0.53714 0.53885 0.54403 0.55873 0.65002 0.73356 RFO step: Lambda=-5.73165559D-09. 1 2 0.00073553 0.00000061 0.00000058 0.00000001 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 A80 A81 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 D107 D108 D109 D110 D111 D112 D113 2.77971 2.65317 2.76986 2.65922 2.54857 2.62229 2.59023 2.58904 2.56251 2.64638 2.62426 1.92655 2.89209 2.93311 2.08856 2.08675 2.09931 2.09903 2.82952 2.09218 2.08770 2.87021 2.70894 2.73985 2.70754 2.70689 2.70573 2.66717 2.68326 2.09639 2.09464 2.67817 2.67215 2.06504 2.63696 2.06255 2.07208 2.65518 2.06598 2.63942 2.07279 2.64031 2.06808 2.67823 2.06483 2.07014 2.70760 2.07012 2.07038 2.05754 2.04869 2.06379 1.76826 1.87507 2.00255 2.14230 2.13834 1.82112 1.93650 1.90424 1.91201 1.92041 1.91538 1.87420 1.86152 1.91460 1.91559 1.93901 1.93749 1.89552 1.95861 1.90718 1.92769 1.89897 1.89117 1.87828 1.99599 2.15553 2.13163 2.04896 2.08167 2.15255 2.13298 2.07013 2.08008 2.16500 2.01207 2.10611 1.90118 1.92545 1.93007 1.91084 1.90985 1.88634 1.99684 2.17108 2.11527 1.95778 2.16698 2.15839 2.07914 2.14243 2.06162 2.07232 2.07518 2.13569 2.09279 2.08488 2.10552 2.07776 2.07705 2.12838 2.10105 2.07876 2.10337 2.09939 2.05545 2.12834 2.06624 2.12474 2.09220 2.12185 2.08293 2.07840 2.09954 2.09776 2.08588 2.10463 2.09415 2.08440 3.13711 1.03555 -1.04579 0.00446 -3.13630 -3.13134 -1.03348 1.05236 -3.13554 0.00668 -3.13151 0.00176 -0.00053 -3.14112 -0.00076 3.14142 0.00063 3.13345 -0.00016 -0.00031 -3.13318 0.00060 -3.14157 -3.11207 -1.02626 1.08496 -0.99348 1.09233 -3.07964 1.05366 3.13947 -1.03250 -3.09259 -0.98464 1.07836 1.08153 -3.09371 -1.03071 -0.97712 1.13083 -3.08936 -1.98165 1.15018 2.18886 -0.96249 0.15148 -2.99987 -3.07243 1.10390 -0.96052 0.07737 -2.02949 2.18927 -0.00167 3.13843 3.13096 -0.01212 -0.00072 3.13986 -3.14144 -0.00087 0.00079 -3.14069 3.14148 0.00000 0.00052 -3.14136 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-0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00003 0.00001 0.00004 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 2.77963 2.65316 2.76983 2.65920 2.54853 2.62232 2.59021 2.58905 2.56249 2.64639 2.62429 1.92655 2.89211 2.93308 2.08856 2.08675 2.09931 2.09905 2.82952 2.09219 2.08770 2.87021 2.70899 2.73984 2.70756 2.70687 2.70571 2.66719 2.68324 2.09640 2.09464 2.67815 2.67218 2.06504 2.63694 2.06254 2.07208 2.65519 2.06598 2.63943 2.07279 2.64032 2.06808 2.67821 2.06483 2.07014 2.70758 2.07012 2.07038 2.05763 2.04870 2.06381 1.76827 1.87506 2.00253 2.14231 2.13834 1.82113 1.93650 1.90427 1.91197 1.92043 1.91538 1.87419 1.86154 1.91463 1.91562 1.93899 1.93746 1.89549 1.95864 1.90714 1.92774 1.89901 1.89112 1.87825 1.99601 2.15553 2.13161 2.04896 2.08166 2.15256 2.13297 2.07012 2.08010 2.16500 2.01207 2.10611 1.90121 1.92544 1.93008 1.91084 1.90985 1.88631 1.99686 2.17106 2.11526 1.95778 2.16696 2.15841 2.07915 2.14239 2.06164 2.07230 2.07516 2.13572 2.09280 2.08485 2.10553 2.07775 2.07706 2.12837 2.10106 2.07877 2.10336 2.09939 2.05544 2.12836 2.06624 2.12471 2.09223 2.12186 2.08291 2.07841 2.09954 2.09776 2.08589 2.10463 2.09415 2.08441 3.13702 1.03546 -1.04588 0.00440 -3.13634 -3.13144 -1.03357 1.05224 -3.13542 0.00680 -3.13150 0.00178 -0.00054 -3.14114 -0.00076 3.14144 0.00061 3.13349 -0.00019 -0.00028 -3.13322 0.00062 -3.14158 -3.11291 -1.02706 1.08409 -0.99427 1.09158 -3.08046 1.05285 3.13870 -1.03334 -3.09292 -0.98494 1.07804 1.08114 -3.09406 -1.03108 -0.97750 1.13048 -3.08973 -1.98266 1.14925 2.18786 -0.96342 0.15052 -3.00076 -3.07224 1.10409 -0.96030 0.07754 -2.02932 2.18947 -0.00170 3.13840 3.13095 -0.01213 -0.00072 3.13987 -3.14144 -0.00085 0.00080 -3.14069 3.14148 -0.00001 0.00052 -3.14137 -3.14015 0.00115 3.14116 -0.00058 0.00053 -3.14120 -3.13907 0.00233 0.00162 -3.14016 3.13854 -0.00264 -0.00223 3.13978 -3.14035 0.00142 0.00064 -3.14078 3.13871 -0.00308 -0.00221 3.13919 0.00032 -3.14138 -3.13973 0.00175 0.00060 -3.14063 -3.14143 0.00053 0.00015 -3.14159 -3.14114 0.00030 0.00014 3.14156 -3.14131 0.00011 0.00159 -3.14036 -3.13981 0.00142 -0.00049 3.14127 3.14125 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.004613 0.000735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.728710e-09 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 1 2 2 3 3 4 4 5 5 6 6 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 27 9 14 15 16 11 13 6 17 7 17 7 46 9 10 28 29 30 31 17 32 33 15 19 13 20 22 23 18 21 34 35 18 24 36 20 37 38 25 39 26 40 27 41 25 42 43 27 44 45 1.471 1.404 1.4657 1.4072 1.3486 1.3877 1.3707 1.3701 1.356 1.4004 1.3887 1.0195 1.5304 1.5521 1.1052 1.1043 1.1109 1.1108 1.4973 1.1071 1.1048 1.5188 1.4335 1.4499 1.4328 1.4324 1.4318 1.4114 1.4199 1.1094 1.1084 1.4172 1.414 1.0928 1.3954 1.0915 1.0965 1.4051 1.0933 1.3967 1.0969 1.3972 1.0944 1.4173 1.0927 1.0955 1.4328 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 9 15 11 6 7 4 4 7 5 9 9 9 10 10 28 1 1 1 8 8 30 8 8 8 17 17 32 3 3 15 13 13 20 3 3 12 1 1 18 2 2 2 11 11 34 2 2 18 4 4 5 14 14 16 11 11 20 12 12 19 14 14 25 12 12 26 13 13 27 16 16 25 21 21 24 22 22 27 23 23 26 1 2 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 14 16 13 17 17 7 46 46 6 10 28 29 28 29 29 8 30 31 30 31 31 17 32 33 32 33 33 15 19 19 20 22 22 12 23 23 18 21 21 11 34 35 34 35 35 18 24 24 5 10 10 16 36 36 20 37 37 19 38 38 25 39 39 26 40 40 27 41 41 25 42 42 24 43 43 27 44 44 26 45 45 117.8884 117.3812 118.2466 101.3139 107.4335 114.7376 122.7448 122.5176 104.3422 110.9532 109.105 109.5501 110.0313 109.7432 107.3839 106.657 109.6985 109.7554 111.0973 111.01 108.6053 112.2201 109.2733 110.4485 108.8032 108.3559 107.6173 114.362 123.5027 122.1336 117.3968 119.2711 123.3321 122.2107 118.6095 119.1798 124.0456 115.283 120.6714 108.9298 110.3203 110.5847 109.483 109.4265 108.0791 114.4103 124.3939 121.1959 112.1728 124.1586 123.6666 119.126 122.752 118.122 118.735 118.8992 122.3658 119.9081 119.4546 120.6373 119.0467 119.0061 121.9473 120.3815 119.1044 120.5142 120.2863 117.7687 121.9451 118.3867 121.7388 119.8745 121.5732 119.3431 119.0837 120.2947 120.1931 119.5123 120.5867 119.9858 119.4275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 D112 14 14 14 9 9 16 16 16 15 15 13 13 11 11 17 17 6 6 17 7 7 4 46 10 10 10 28 28 28 29 29 29 9 9 9 28 28 28 29 29 29 8 8 32 32 33 33 3 3 3 19 19 19 3 3 15 15 20 20 22 22 13 13 22 22 13 13 20 20 3 3 12 12 1 1 21 21 1 1 18 18 2 2 24 24 2 2 18 18 11 11 37 37 14 14 39 39 12 12 40 40 13 13 41 41 16 16 42 42 22 22 44 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 9 9 9 14 14 15 15 15 16 16 11 11 13 13 6 6 17 17 7 17 17 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 15 15 15 15 15 15 19 19 19 19 13 13 13 13 20 20 20 20 22 22 22 22 23 23 23 23 18 18 18 18 21 21 21 21 18 18 18 18 24 24 24 24 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 27 27 27 8 30 31 18 21 11 34 35 18 24 15 19 12 23 7 46 5 10 6 4 10 5 5 1 30 31 1 30 31 1 30 31 17 32 33 17 32 33 17 32 33 4 5 4 5 4 5 2 34 35 2 34 35 20 37 20 37 3 23 3 23 19 38 19 38 26 40 26 40 27 41 27 41 16 36 16 36 25 39 25 39 14 36 14 36 25 42 25 42 12 38 12 38 24 43 24 43 27 44 27 44 26 45 26 45 21 43 21 43 23 45 23 179.7433 59.3328 -59.9192 0.2556 -179.6966 -179.4126 -59.214 60.2959 -179.6532 0.3826 -179.422 0.1007 -0.0306 -179.9728 -0.0435 179.9899 0.036 179.5334 -0.0092 -0.0178 -179.5181 0.0345 -179.9989 -178.3087 -58.8006 62.1634 -56.9224 62.5857 -176.4502 60.3701 179.8782 -59.1577 -177.1923 -56.4159 61.7853 61.9669 -177.2567 -59.0555 -55.9846 64.7917 -177.0071 -113.5403 65.9005 125.4125 -55.1468 8.6793 -171.88 -176.0372 63.2486 -55.034 4.4328 -116.2814 125.436 -0.0958 179.8188 179.3908 -0.6946 -0.041 179.9009 -179.9915 -0.0496 0.0454 -179.9483 179.9938 0.0001 0.0298 -179.9866 -179.9176 0.0659 179.9752 -0.0331 0.0312 -179.9771 -179.8576 0.1312 0.0922 -179.919 179.8261 -0.1504 -0.1278 179.8956 -179.9276 0.0831 0.0378 -179.9515 179.8341 -0.1782 -0.1277 179.86 0.0176 -179.9888 -179.8939 0.0997 0.0347 -179.9444 -179.9895 0.0314 0.0089 -179.9997 -179.9745 0.017 0.0075 179.9978 -179.9839 0.0064 0.0911 -179.9298 -179.8968 0.0823 -0.0281 179.9815 179.9804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.24629999999974 AuxInfo=1/0/N:26,27,25,8,22,21,24,23,10,20,19,9,18,15,12,11,14,16,13,17,3,4,5,6,7,1,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,25.2/rA:46OON2N2N2NN2CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s8;s3;;s3s12;s1;s2s11;s2;s4s5s10;s14s16;s11;s12s19;s14;s12;s13;s16;s21s24;s22;s23s26;s8;s8;s9;s9;s10;s10;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.773651 0.000000 7.726365 3.139505 0.000000 5.620314 9.249423 12.143016 0.000000 5.628341 9.514210 12.222836 2.264511 0.000000 6.623096 10.476530 13.347138 1.340391 2.109733 0.000000 6.687386 10.673451 13.446453 2.274618 1.327443 1.340250 0.000000 2.399653 6.481541 9.405521 3.306660 3.329124 4.281694 4.362552 0.000000 1.426818 4.994424 7.896263 4.662535 4.661689 5.729398 5.794711 1.522351 0.000000 3.764659 7.155461 9.932921 2.460771 2.486340 3.468325 3.558092 1.529146 2.524607 0.000000 7.149442 2.378316 1.352825 11.356569 11.659460 12.608868 12.827434 8.760256 7.284253 9.275510 0.000000 9.484193 4.881195 2.409848 13.177361 13.374801 14.403060 14.565442 10.812976 9.375954 11.058961 2.730507 0.000000 8.871543 4.321389 1.346353 13.013867 13.055340 14.210007 14.288348 10.399104 8.910498 10.789628 2.316267 1.410636 0.000000 1.360896 3.658660 6.651788 6.707683 6.903606 7.802031 7.960425 3.610569 2.378142 4.845701 6.023909 8.501436 7.864415 0.000000 6.013860 1.422035 2.420993 10.541168 10.902833 11.791764 12.040719 7.819958 6.351728 8.523037 1.492528 4.222676 3.662424 4.785424 0.000000 3.651601 1.370307 4.369912 8.498783 8.795808 9.702050 9.914707 5.596898 4.148606 6.494177 3.653044 6.238821 5.618416 2.408037 2.378237 0.000000 4.914894 8.624267 11.430831 1.317121 1.344885 2.006300 2.116720 2.515407 3.863371 1.499466 10.758351 12.536109 12.286485 6.093265 9.978573 7.904418 0.000000 2.386932 2.386844 5.391066 7.264668 7.434387 8.426180 8.572632 4.258466 2.783770 5.185559 4.762774 7.150460 6.553472 1.394955 3.663924 1.390289 6.592437 0.000000 7.810118 3.196765 2.414311 11.467211 11.949450 12.751908 13.066349 9.167915 7.767069 9.516321 1.380159 2.417598 2.763631 6.742224 2.480514 4.453685 10.970965 5.467335 0.000000 8.979605 4.399679 2.782321 12.415470 12.827051 13.681537 13.959001 10.216844 8.828702 10.436265 2.366401 1.401417 2.411341 7.977830 3.739911 5.721555 11.888569 6.652005 1.387271 0.000000 2.386532 4.150855 7.027544 7.532663 7.888134 8.600265 8.840335 4.603110 3.614331 5.950147 6.362871 9.005420 8.322778 1.395004 4.956813 2.780548 7.062779 2.416149 7.133536 8.451281 0.000000 10.757202 6.243246 3.683292 14.237314 14.383926 15.441849 15.576359 11.978074 10.567890 12.120359 4.135320 1.405197 2.442687 9.827421 5.627094 7.607888 13.580898 8.459275 3.712171 2.449849 10.381514 0.000000 9.680185 5.371719 2.372860 13.945570 13.800299 15.093156 15.069536 11.240213 9.748835 11.638704 3.598295 2.403192 1.392214 8.727326 4.792969 6.592075 13.130772 7.451614 4.155712 3.674527 9.199135 2.775110 0.000000 4.150682 2.386709 4.915424 9.168086 9.591850 10.359265 10.638407 6.287786 4.965636 7.358332 4.180835 6.901598 6.235923 2.789786 2.699832 1.390298 8.677632 2.416045 5.018807 6.357083 2.415954 8.302883 7.197357 0.000000 3.658479 3.658496 6.272367 8.733498 9.186770 9.858437 10.151740 5.868573 4.750305 7.123065 5.575050 8.293065 7.601702 2.416212 4.094365 2.408027 8.304921 2.789937 6.383732 7.733465 1.394995 9.692980 8.511162 1.394777 0.000000 11.419467 7.003279 4.168204 15.084708 15.053047 16.248699 16.285682 12.703555 11.272308 12.872822 4.967261 2.427190 2.822043 10.517053 6.413685 8.341667 14.339706 9.161028 4.844617 3.717343 11.081486 1.391822 2.413272 9.034556 10.406943 0.000000 10.925353 6.630113 3.658247 14.946886 14.776256 16.083126 16.044482 12.360501 10.895557 12.647495 4.751376 2.788658 2.435126 10.018399 6.063360 7.895670 14.127487 8.710764 5.019791 4.189899 10.544526 2.403335 1.397133 8.545372 9.874824 1.389270 0.000000 2.624653 6.774632 9.822040 3.138394 3.744268 4.169568 4.519889 1.097798 2.153601 2.170417 9.069811 11.250676 10.871705 3.707699 8.028904 5.780834 2.774993 4.546461 9.433287 10.556067 4.432054 12.462417 11.789343 6.275755 5.697710 13.258602 12.945897 0.000000 2.632757 7.077531 9.929337 3.680691 3.131901 4.368708 4.177129 1.097808 2.151692 2.171119 9.391492 11.463110 10.943288 3.982006 8.419429 6.134298 2.748220 4.771084 9.914835 10.961882 4.887609 12.627091 11.690582 6.762556 6.231218 13.266871 12.829153 1.746758 0.000000 2.095176 4.540107 7.494126 4.732075 5.132378 5.940584 6.198188 2.132227 1.097861 2.723494 6.742822 8.798762 8.472619 2.531479 5.865487 3.819905 4.127804 2.599826 7.065500 8.128955 3.730672 9.988547 9.423041 4.704126 4.666819 10.796915 10.538340 2.484801 3.044356 0.000000 2.063039 4.955899 7.605585 5.164492 4.744877 6.133278 5.995764 2.160378 1.096159 2.781894 7.150137 9.056900 8.540588 2.876734 6.364501 4.304051 4.161947 2.939630 7.690826 8.646052 4.221656 10.183996 9.268912 5.300813 5.266369 10.790938 10.368816 3.064284 2.495778 1.791633 0.000000 4.062006 7.115486 9.689327 3.283561 2.628051 4.082326 3.868343 2.161880 2.746294 1.097072 9.152135 10.763661 10.467857 5.116519 8.520219 6.589244 2.121921 5.266957 9.427191 10.251832 6.350636 11.758459 11.225322 7.589774 7.486318 12.428897 12.178769 3.074822 2.534241 3.043886 2.550767 0.000000 4.072044 6.846805 9.615493 2.626559 3.315941 3.835052 4.209688 2.164576 2.769906 1.097161 8.856109 10.574562 10.430647 4.925441 8.165794 6.289556 2.132280 5.092402 8.953269 9.852248 6.020737 11.619604 11.366671 7.182197 7.064914 12.459248 12.341017 2.520551 3.077147 2.511434 3.138696 1.760187 0.000000 6.234679 2.079286 2.499789 11.141131 11.388946 12.356093 12.544551 8.249072 6.768661 9.085038 2.101061 4.656041 3.822876 4.963592 1.098141 2.680154 10.528876 3.993678 3.311807 4.431030 4.952450 6.024307 4.731443 2.653528 3.965846 6.628356 6.078970 8.460050 8.735923 6.431942 6.754337 9.069442 8.834418 0.000000 6.251884 2.085673 3.271807 10.560348 11.141556 11.845313 12.210877 8.003805 6.612164 8.716295 2.120579 4.709532 4.391729 4.982249 1.097980 2.697064 10.126606 4.008686 2.602989 3.959444 4.974612 6.095367 5.611336 2.677065 3.989781 7.019291 6.812729 8.072471 8.678483 6.018162 6.791978 8.838918 8.272918 1.793012 0.000000 2.665731 2.592776 5.365134 6.963684 6.980893 8.109817 8.179839 4.045837 2.534025 4.715542 4.820858 6.921488 6.387977 2.176188 4.005658 2.130702 6.188519 1.086075 5.432341 6.476752 3.413915 8.148304 7.243575 3.385336 3.875232 8.824993 8.419559 4.551893 4.593934 2.311173 2.363897 4.614360 4.606153 4.461301 4.482428 0.000000 7.611055 3.307845 3.394994 10.978672 11.653113 12.289940 12.706238 8.858933 7.533887 9.183420 2.160942 3.403393 3.847924 6.552137 2.714670 4.383897 10.594599 5.359857 1.084451 2.150189 6.895806 4.596085 5.240073 4.875743 6.162220 5.816522 6.081393 9.022021 9.681334 6.730356 7.593522 9.202223 8.537270 3.684350 2.436940 5.390682 0.000000 9.636253 5.215517 3.869939 12.677521 13.207639 13.952089 14.293553 10.706170 9.385538 10.814029 3.354307 2.168769 3.408748 8.676572 4.615926 6.493661 12.227039 7.366867 2.138879 1.087679 9.169252 2.705570 4.566453 7.130738 8.476823 4.091034 4.846944 11.012129 11.515553 8.602578 9.243156 10.655070 10.143448 5.386633 4.663097 7.155012 2.464972 0.000000 2.634764 5.237347 8.087775 7.414054 7.784611 8.389116 8.635961 4.635024 3.960720 6.085150 7.435031 10.088106 9.391098 2.158056 6.012179 3.867041 7.017280 3.402962 8.198128 9.525341 1.086506 11.465927 10.242295 3.398348 2.151077 12.156896 11.596100 4.302187 4.772831 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109.6203 10.8995 -33.6804 23.7644 -4669.5610 -4236.9848 -743.1023 479.2894 -78.0853 79.1056 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 0 342.24629999999974 AuxInfo=1/0/N:26,27,25,8,22,21,24,23,10,20,19,9,18,15,12,11,14,16,13,17,3,4,5,6,7,1,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,25.2/rA:46OON2N2N2NN2CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s8;s3;;s3s12;s1;s2s11;s2;s4s5s10;s14s16;s11;s12s19;s14;s12;s13;s16;s21s24;s22;s23s26;s8;s8;s9;s9;s10;s10;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.860626 0.000000 8.505677 3.651872 0.000000 5.925790 9.708119 13.113365 0.000000 5.473139 9.529449 13.027604 2.299216 0.000000 6.836419 10.860144 14.314325 1.370691 2.167998 0.000000 6.659632 10.815862 14.316353 2.323863 1.356023 1.388697 0.000000 2.407594 6.608361 10.204894 3.576850 3.199763 4.476090 4.365607 0.000000 1.470957 5.077939 8.679547 4.886645 4.594849 5.910096 5.826837 1.530430 0.000000 3.802130 7.311427 10.753471 2.534307 2.554977 3.580641 3.661059 1.552133 2.539738 0.000000 7.279436 2.428941 1.348646 11.781122 11.688154 12.975735 12.975081 8.892435 7.372299 9.411897 0.000000 9.685485 5.030375 2.484462 13.419617 13.463344 14.642455 14.715433 10.943370 9.491540 11.155257 2.799024 0.000000 9.620706 4.776785 1.387657 13.879003 13.857664 15.098111 15.135197 11.152386 9.647385 11.555511 2.348583 1.449868 0.000000 1.403998 3.679021 7.269929 7.220249 6.808297 8.191089 8.027998 3.730260 2.463116 4.989508 6.104596 8.653725 8.451575 0.000000 6.175118 1.465747 2.411571 11.165128 10.979265 12.321186 12.270328 8.043010 6.514370 8.776532 1.518850 4.316401 3.703795 4.891654 0.000000 3.755360 1.407199 4.847622 9.110926 8.828127 10.201327 10.101693 5.795517 4.301620 6.742134 3.742354 6.422838 6.072377 2.438812 2.454758 0.000000 4.939102 8.787696 12.248738 1.370062 1.400404 2.119601 2.222114 2.531565 3.876490 1.497318 10.907113 12.628608 13.049230 6.242804 10.251257 8.158603 0.000000 2.486383 2.374261 6.021741 7.707197 7.424986 8.786084 8.691580 4.386539 2.885184 5.334544 4.795310 7.268887 7.139531 1.411407 3.719097 1.417226 6.742641 0.000000 7.249303 2.764046 2.451133 11.140828 11.118568 12.347163 12.385511 8.520185 7.054332 8.814532 1.433507 2.448218 2.796773 6.264058 2.584186 4.167116 10.301338 4.863378 0.000000 8.539931 4.159062 2.850509 12.034041 12.082652 13.248776 13.324865 9.640515 8.223529 9.780350 2.434237 1.432766 2.463067 7.615982 3.844453 5.561880 11.243619 6.207687 1.395420 0.000000 2.385424 4.229129 7.541376 8.263584 7.759244 9.145874 8.924224 4.781417 3.736161 6.181895 6.534432 9.246795 8.830517 1.419921 5.135564 2.825587 7.309133 2.460257 6.974601 8.365280 0.000000 11.022777 6.442387 3.771667 14.459896 14.557303 15.684537 15.786639 12.158442 10.742573 12.259042 4.229438 1.432423 2.486935 10.035370 5.745015 7.841056 13.709053 8.639430 3.780424 2.521929 10.666408 0.000000 10.911010 6.051348 2.424548 15.288260 15.267300 16.511675 16.548277 12.526258 11.012154 12.967189 3.651111 2.485245 1.431809 9.691228 4.832397 7.271933 14.462503 8.425021 4.228576 3.773848 9.949548 2.848322 0.000000 4.237890 2.495549 5.219120 9.971545 9.596113 10.997757 10.843749 6.536561 5.149677 7.678450 4.383259 7.177615 6.563465 2.836724 2.883232 1.414043 9.014512 2.466591 5.152112 6.528324 2.463351 8.609782 7.586275 0.000000 3.679487 3.756163 6.631144 9.569675 9.096654 10.497786 10.288800 6.085520 4.896565 7.412599 5.792146 8.580922 7.979872 2.434681 4.298887 2.431808 8.616294 2.822123 6.489491 7.878455 1.405060 10.013320 8.984181 1.417260 0.000000 12.125021 7.399616 4.235581 15.779837 15.866359 17.011520 17.107504 13.390197 11.943827 13.559736 5.036846 2.454871 2.848352 11.059626 6.494812 8.764513 15.022309 9.689607 4.902071 3.785727 11.570002 1.396722 2.458120 9.375058 10.792066 0.000000 12.072227 7.229671 3.704642 16.166127 16.196853 17.399102 17.464134 13.557878 12.064874 13.885387 4.801719 2.843948 2.453574 10.902290 6.107543 8.512194 15.371858 9.592276 5.080823 4.275426 11.242319 2.454132 1.397193 8.917398 10.324560 1.432798 0.000000 2.612248 7.045124 10.648965 3.517226 3.559903 4.413714 4.494660 1.105219 2.161240 2.192219 9.367304 11.501587 11.642386 3.951836 8.442482 6.137346 2.807377 4.775035 9.082994 10.235665 4.819951 12.739961 12.988978 6.745233 6.160703 13.941326 14.054634 0.000000 2.647368 7.055615 10.670295 3.958963 2.904928 4.563652 4.122135 1.104263 2.166257 2.187804 9.370804 11.487041 11.653674 3.984132 8.458280 6.158473 2.756224 4.792066 9.053876 10.200177 4.865149 12.720242 13.014950 6.778529 6.203835 13.938009 14.072436 1.780501 0.000000 2.121188 4.790662 8.287672 4.987067 5.173199 6.170914 6.320642 2.190956 1.110906 2.792094 6.983006 8.997922 9.201368 2.751455 6.226683 4.181922 4.201529 2.830399 6.601499 7.725109 4.072022 10.219988 10.569976 5.156315 5.085990 11.428982 11.586166 2.534090 3.098920 0.000000 2.121796 4.797177 8.312677 5.335173 4.756148 6.299728 6.073068 2.189741 1.110760 2.818058 6.987097 8.991595 9.219582 2.756437 6.236958 4.190061 4.189542 2.835861 6.571624 7.694172 4.078592 10.211622 10.603781 5.166436 5.095117 11.437917 11.614236 3.094101 2.516617 1.804238 0.000000 4.103059 7.102656 10.439478 3.262380 2.824926 4.161163 4.032072 2.183867 2.749174 1.107134 9.091115 10.699485 11.175071 5.144923 8.559340 6.665257 2.129869 5.298419 8.401147 9.302287 6.410902 11.759296 12.598644 7.694780 7.559965 13.082256 13.467870 3.100085 2.548338 3.087312 2.568256 0.000000 4.130618 7.186834 10.516289 2.621083 3.427852 3.905620 4.329875 2.197216 2.809354 1.104761 9.186391 10.815782 11.263450 5.185564 8.638241 6.731771 2.122338 5.366759 8.533373 9.441918 6.432650 11.880610 12.671628 7.743108 7.589182 13.185950 13.549588 2.532054 3.105141 2.605874 3.206837 1.785110 0.000000 6.418263 2.123310 2.724940 11.665878 11.275032 12.755981 12.591887 8.396966 6.888680 9.219319 2.159062 4.781877 4.029966 5.093320 1.109362 2.748422 10.666109 4.067226 3.274319 4.444406 5.150121 6.173297 5.009414 2.825778 4.181926 6.818744 6.318541 8.839235 8.678759 6.767856 6.537529 8.955986 9.202600 0.000000 6.424167 2.125909 2.665030 11.500716 11.447868 12.682756 12.703479 8.393700 6.886562 9.202035 2.157640 4.785533 3.991744 5.102928 1.108433 2.759774 10.661144 4.072687 3.325681 4.484519 5.167189 6.175825 4.944740 2.848705 4.204552 6.796705 6.267655 8.658499 8.862417 6.519827 6.776423 9.106266 9.000553 1.795134 0.000000 2.799316 2.533844 6.083500 7.197177 7.021739 8.329779 8.293736 4.122870 2.602750 4.781733 4.770265 6.960032 7.049213 2.203420 3.997044 2.159318 6.254268 1.092774 4.514325 5.762169 3.466571 8.262687 8.410042 3.438635 3.914222 9.411868 9.475411 4.650027 4.652040 2.358421 2.359847 4.629223 4.720067 4.484429 4.483155 0.000000 6.366764 2.364932 3.412628 10.069872 10.042282 11.268167 11.304580 7.494559 6.055368 7.739687 2.181390 3.455485 3.886264 5.499951 2.788546 3.667522 9.222684 4.090306 1.091452 2.183825 6.369102 4.697534 5.317790 4.856644 6.085170 5.902613 6.159666 8.091902 8.042035 5.605624 5.547001 7.313592 7.469442 3.511992 3.592510 3.583344 0.000000 8.800815 4.810141 3.947006 11.775607 11.880733 12.981385 13.087947 9.639819 8.304287 9.605412 3.439363 2.190931 3.462883 8.017980 4.748455 6.173008 11.028438 6.611946 2.170015 1.096498 8.906277 2.769649 4.668525 7.269525 8.563768 4.157407 4.936756 10.283036 10.225628 7.779011 7.726224 9.066126 9.230245 5.367997 5.425295 6.003898 2.538568 0.000000 2.568868 5.321201 8.611456 8.152743 7.566403 8.921001 8.650284 4.770310 4.037060 6.275830 7.623632 10.340027 9.911696 2.171841 6.211669 3.918644 7.228939 3.440693 8.062124 9.450990 1.093269 11.759535 11.011417 3.462339 2.189762 12.660024 12.315137 4.658420 4.711819 4.508349 4.513206 6.616339 6.619799 6.183121 6.201084 4.363065 7.434130 9.972635 0.000000 11.256483 6.904874 4.663992 14.277333 14.422301 15.491464 15.619516 12.189599 10.835494 12.151542 4.893793 2.187102 3.478081 10.372690 6.404785 8.311351 13.565071 8.962488 4.149074 2.763563 11.123494 1.096872 3.945190 9.208427 10.586355 2.170193 3.453235 12.809800 12.772466 10.291394 10.266485 11.604598 11.744265 6.886268 6.907354 8.461942 4.896339 2.558122 12.211038 0.000000 11.037758 6.223243 2.618098 15.708166 15.644706 16.921806 16.934445 12.808134 11.280559 13.366553 3.962122 3.465063 2.169755 9.751911 4.867846 7.314097 14.862616 8.569348 4.834510 4.631000 9.853622 3.942460 1.094382 7.422531 8.777463 3.463130 2.183551 13.221202 13.263672 10.875769 10.924059 13.048542 13.103943 4.913821 4.821458 8.691420 5.892722 5.603119 10.882534 5.039292 0.000000 5.329732 2.793380 4.672308 11.045622 10.678691 12.084404 11.932267 7.625191 6.223556 8.743340 4.087620 6.860677 6.055288 3.929263 2.586723 2.195221 10.094679 3.464174 5.113292 6.421480 3.445850 8.276064 6.932438 1.092663 2.178359 8.901819 8.302582 7.829325 7.863368 6.186105 6.197531 8.730192 8.779372 2.333399 2.362441 4.345821 5.049997 7.281044 4.358568 8.980575 6.645729 0.000000 4.548216 4.657084 7.159313 10.409716 9.887486 11.283148 11.041735 6.944938 5.860384 8.337949 6.475840 9.273343 8.538191 3.427417 4.957413 3.423591 9.471203 3.917595 7.319180 8.688855 2.163975 10.700674 9.422547 2.172108 1.095472 11.380849 10.795739 6.937505 6.986101 6.090218 6.099778 8.528372 8.547812 4.706010 4.732138 5.009636 7.014248 9.440686 2.520521 11.343878 9.095902 2.494033 0.000000 13.133017 8.452481 5.330710 16.595891 16.716069 17.826792 17.941284 14.318824 12.895217 14.418247 6.112926 3.450177 3.943690 12.097651 7.581946 9.827931 15.864368 10.717003 5.888656 4.682448 12.640512 2.165606 3.442292 10.463854 11.880461 1.095462 2.190736 14.885703 14.878238 12.363487 12.369932 13.914097 14.021648 7.903611 7.884487 10.393936 6.846816 4.875653 13.731881 2.504586 4.362403 9.997164 12.475607 0.000000 13.048296 8.191427 4.586295 17.235827 17.263339 18.471420 18.534391 14.593479 13.091956 14.952253 5.772468 3.939451 3.447870 11.845525 6.995935 9.432035 16.441424 10.563210 6.149032 5.371023 12.112071 3.438862 2.163930 9.738403 11.129368 2.189925 1.095599 15.072033 15.099143 12.617994 12.655317 14.545254 14.617254 7.138753 7.075497 10.495356 7.233352 6.016387 13.171609 4.349336 2.523884 9.049330 11.529094 2.510725 0.000000 7.747847 11.773036 15.207034 2.104719 3.144615 1.019484 2.118945 5.417244 6.846205 4.526711 13.872685 15.501315 15.976024 9.103245 13.230929 11.118875 3.105498 9.708340 13.229605 14.107202 10.030977 16.521591 17.387528 11.905525 11.386897 17.852335 18.259648 5.248426 5.535262 7.041085 7.279428 5.127414 4.723956 13.695720 13.560227 9.251119 12.153938 13.816374 9.773384 16.306046 17.805898 12.990481 12.153179 18.652631 19.331959 0.000000 0.3589464 0.0464149 0.0414613 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= 278 278 278 278 278 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 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= 20100 NPrTT= 103909 LenC2= 13657 LenP2D= 41940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.46D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 275 275 275 275 275 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1195.71272731350 -1195.78381986480 -0.071092551297 -1195.98978900430 -0.205969139497 -1195.34461574794 0.645173256351 -1196.00429142052 -0.659675672574 -1196.07127745377 -0.066986033249 -1196.07198304071 -0.000705586943 -1196.07204637288 -0.000063332171 -1196.07207860094 -0.000032228053 -1196.07198805596 0.000090544981 -1196.07199585785 -0.000007801899 -1196.07199199220 0.000003865656 -1196.07199724836 -0.000005256162 -1196.07199736954 -0.000000121180 -1196.07199737347 -0.000000003926 -1196.07199737363 -0.000000000167 -1196.07199737372 -0.000000000082 -1196.07199737 17 1.192618820562e+03 -6.963996878634e+03 2.487064104611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 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. -7.96110328e-01 -5.06641137e-01 -1.91701841e+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 7 7 7 7 7 6 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 1 1 1 0.028008287 0.017886854 0.006352362 0.007673588 -0.034622159 0.006199070 0.025024603 0.024882604 0.000421548 0.008250006 0.007077355 -0.033250904 -0.000318597 -0.008334758 0.032196702 0.049034211 0.001961231 -0.034544528 0.041091251 -0.011441284 0.020736650 0.003632851 0.008804767 0.005680306 0.011765915 -0.018508539 -0.001961276 0.001304287 -0.005203349 0.000443032 0.007995895 0.017002273 0.032815439 -0.005258164 -0.012741298 -0.016695182 -0.002861695 -0.002515365 0.001007380 -0.018386339 -0.001904884 -0.003265455 -0.021482480 0.010850714 0.000226361 -0.006241846 0.011089757 -0.003886319 -0.099108485 0.009606491 0.014043662 -0.006355674 -0.016374236 0.001786501 -0.010520089 -0.021063242 -0.025402822 0.008610558 -0.001574651 -0.021999494 0.012860603 0.018951120 0.001879876 -0.015394146 -0.013709046 0.000893336 -0.018918676 -0.002594014 0.034140323 -0.003454598 0.026457688 -0.006249655 0.005282599 0.000671728 0.002599551 -0.005885804 -0.015111879 -0.022123574 0.008507656 0.016843601 0.020427843 0.000198173 0.002953125 -0.005393933 0.002216061 -0.000446749 0.005677441 -0.007438905 -0.000809872 -0.005034376 -0.003536452 -0.008237393 0.004334238 -0.000886295 -0.003420872 0.004698081 -0.001120798 -0.000603566 -0.005776096 -0.000166848 0.005805439 0.003344393 0.003155813 0.004673533 -0.006431510 0.000124205 -0.004769580 0.000988965 0.004718294 0.002470388 -0.003635187 -0.003267732 -0.004537372 -0.003566682 0.006170095 0.000666689 0.001227864 0.000770035 -0.001990461 -0.006156214 0.003926093 0.004170007 0.001440126 -0.006435311 -0.002755766 -0.001133443 -0.000143520 0.005684902 -0.001205685 -0.004759349 -0.004656409 -0.000377178 -0.002674555 -0.000156446 0.005556790 0.004295281 -0.000427073 -0.001028325 0.099108485 0.015548660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1196.11521720119 -1196.11528174871 -0.000064547522 -1196.11528095833 0.000000790385 -1196.11528255989 -0.000001601568 -1196.11528359892 -0.000001039023 -1196.11528378197 -0.000000183052 -1196.11528378377 -0.000000001801 -1196.11528378395 -0.000000000177 -1196.11528378394 0.000000000005 -1196.11528378 9 1.190461849049e+03 -6.868949072115e+03 2.440901347918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796429 -18.791828 -14.123748 -14.092322 -14.070649 -14.049047 -14.000824 -9.983805 -9.968956 -9.966124 -9.961341 -9.960035 -9.954826 -9.946861 -9.929179 -9.928192 -9.927127 -9.917607 -9.917146 -9.916857 -9.916434 -9.911248 -9.910745 -9.909925 -9.903948 -9.902150 -9.897895 -1.066169 -0.973842 -0.968497 -0.887894 -0.873118 -0.828299 -0.781044 -0.775264 -0.739207 -0.737341 -0.711874 -0.684040 -0.680111 -0.676412 -0.650951 -0.639259 -0.636037 -0.586777 -0.581995 -0.568333 -0.557073 -0.548762 -0.539094 -0.531334 -0.520737 -0.496591 -0.472831 -0.467338 -0.461391 -0.451996 -0.445079 -0.439833 -0.433440 -0.429214 -0.427481 -0.415431 -0.409110 -0.396151 -0.390829 -0.386281 -0.383822 -0.369808 -0.368075 -0.364126 -0.358494 -0.347279 -0.344297 -0.333083 -0.331451 -0.325448 -0.320503 -0.319106 -0.313496 -0.307012 -0.301430 -0.293673 -0.288593 -0.285841 -0.279136 -0.276102 -0.269874 -0.260241 -0.254222 -0.232154 -0.214162 -0.211029 -0.205254 -0.189120 -0.090641 -0.089019 -0.052422 -0.034434 -0.033639 -0.025489 -0.021064 0.032318 0.034437 0.045693 0.051701 0.074545 0.084098 0.092535 0.097651 0.103723 0.106513 0.110066 0.116950 0.118307 0.118643 0.123694 0.126162 0.129488 0.132640 0.139566 0.144304 0.146039 0.149756 0.153896 0.161676 0.166002 0.170907 0.176966 0.183494 0.189474 0.193792 0.197407 0.203744 0.207717 0.211010 0.218641 0.221966 0.227935 0.228678 0.232637 0.243538 0.245595 0.248646 0.257564 0.258411 0.264744 0.268714 0.279022 0.282896 0.292299 0.299209 0.300488 0.303836 0.306245 0.310173 0.314516 0.320818 0.321651 0.334764 0.341254 0.347353 0.349135 0.351809 0.351967 0.355873 0.357456 0.361187 0.365175 0.369235 0.374487 0.377576 0.377910 0.382157 0.386053 0.393904 0.397334 0.401949 0.406189 0.407576 0.408116 0.409797 0.412472 0.416875 0.421810 0.424090 0.435026 0.437883 0.443992 0.447127 0.450124 0.457353 0.464523 0.469001 0.473779 0.483516 0.490154 0.492937 0.501696 0.512813 0.521436 0.526773 0.535072 0.537667 0.546066 0.554525 0.567933 0.580977 0.583511 0.592086 0.593132 0.610504 0.615884 0.618262 0.622782 0.629062 0.651472 0.660744 0.669152 0.671073 0.681375 0.700853 0.710477 0.727176 0.732325 0.764910 0.781496 0.791881 0.802334 0.813967 0.841176 0.850466 0.853755 0.861384 0.871596 0.897182 0.913306 0.918231 0.938028 0.939763 0.948243 0.952228 0.957259 0.967703 0.975944 0.980333 0.991917 1.005890 1.021891 1.029993 1.038641 1.042610 1.047532 1.076924 1.081667 1.094870 1.115619 1.121374 1.135810 1.143265 1.160256 1.171783 1.193079 1.200695 1.211212 1.243514 1.274071 1.281864 1.292885 1.294745 1.330977 1.347471 1.394808 1.410926 1.417964 1.430320 1.461642 1.492217 1.496144 1.775544 1.840099 22.276517 22.316745 22.426001 22.461235 22.518995 22.526926 22.541805 22.553274 22.563703 22.568951 22.621441 22.631355 22.652622 22.654037 22.661152 22.678040 22.712411 22.743095 22.766939 22.779791 31.273393 31.393334 31.448398 31.492656 31.561187 41.548644 41.579845 29.116050 29.116016 22.044324 22.048333 22.047271 22.045962 22.045428 15.952909 15.956606 15.956970 15.957111 15.958749 15.954497 15.953695 15.956892 15.953545 15.954353 15.954468 15.955869 15.956036 15.953861 15.956789 15.954198 15.955962 15.953116 15.954643 15.954577 1.924430 2.518563 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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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|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 1.13233 0.85935 0.94455 0.90966 1.07706 1.04687 1.30585 0.29944 0.23518 0.45896 1.13230 0.85939 0.94059 0.91198 0.96405 1.15929 1.31361 0.16436 0.38190 0.47278 1.15973 0.83030 0.88243 0.76750 0.94786 1.13760 0.84500 -0.11930 0.27358 0.28431 1.16012 0.82990 0.91942 0.80955 0.81181 0.90019 1.10083 -0.02428 0.27321 0.25531 1.16010 0.82988 0.91955 0.80873 0.83878 0.87831 1.10535 0.00923 0.28648 0.29304 1.15944 0.83085 0.86815 0.68744 0.97038 1.10682 0.95057 0.19410 0.39966 0.19162 1.16043 0.82962 0.94938 0.83996 1.02587 0.85917 0.83465 0.16544 0.25174 0.08717 1.17427 0.81418 0.72535 0.63374 0.86360 0.85735 0.94784 0.07580 0.09022 0.23028 1.17441 0.81415 0.74487 0.62799 0.92049 0.70691 0.95777 0.10233 0.04443 0.18818 1.17421 0.81427 0.72427 0.64186 0.85210 0.88940 0.95247 0.08989 0.10598 0.17349 1.17442 0.81392 0.76737 0.43383 0.87930 0.91802 0.75579 -0.06977 0.06591 0.22339 1.17435 0.81390 0.75819 0.40307 0.92490 0.91332 0.77458 -0.14839 -0.25462 0.20995 1.17438 0.81382 0.76507 0.40356 0.91418 0.88611 0.77950 -0.00122 0.15095 0.21535 1.17447 0.81402 0.77857 0.28980 0.78418 0.93814 0.80654 -0.01753 -0.14930 0.19226 1.17437 0.81404 0.74403 0.66214 0.70807 0.91851 0.97708 0.02474 0.15236 0.18873 1.17447 0.81393 0.77592 0.30700 0.83844 0.87784 0.81051 -0.14268 -0.08336 0.19214 1.17447 0.81391 0.79025 0.35378 0.93179 0.80678 0.80325 -0.10744 0.23428 0.11706 1.17423 0.81409 0.73842 0.56787 0.89297 0.93375 0.83837 0.08696 0.20072 0.28944 1.17436 0.81402 0.75213 0.54727 0.96397 0.90131 0.75641 0.17870 0.02058 0.23603 1.17441 0.81399 0.75665 0.53816 0.92154 0.94760 0.73391 -0.01050 0.18188 0.23848 1.17432 0.81415 0.74653 0.55268 0.93572 0.89723 0.80391 0.12614 0.10422 0.25052 1.17438 0.81404 0.75299 0.55286 0.92136 0.93205 0.76002 0.07295 0.16527 0.24870 1.17440 0.81401 0.75620 0.54459 0.90982 0.95025 0.74860 0.05169 0.14149 0.23141 1.17428 0.81417 0.74322 0.53833 0.93781 0.88959 0.82224 0.12372 0.05450 0.28739 1.17442 0.81411 0.75457 0.53104 0.91143 0.93744 0.75261 -0.05994 0.13369 0.24320 1.17441 0.81413 0.75466 0.53891 0.93199 0.91997 0.75151 0.06710 0.05329 0.24445 1.17442 0.81414 0.75648 0.53772 0.94386 0.90905 0.74776 0.13510 -0.04254 0.24588 0.51086 0.25968 0.50982 0.24079 0.51416 0.28069 0.51386 0.27918 0.50791 0.26871 0.50916 0.26256 0.50928 0.25203 0.50925 0.24952 0.51227 0.22370 0.51047 0.21515 0.51478 0.24183 0.51163 0.23534 0.51514 0.24996 0.51223 0.22592 0.51641 0.22615 0.51589 0.25840 0.51563 0.25382 0.51531 0.25237 0.48336 0.15721 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 N N N N N C 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 H H H -0.269246 -0.300249 -0.008999 -0.036067 -0.129459 -0.359041 -0.003440 -0.412610 -0.281531 -0.417930 0.037812 0.430755 -0.101687 0.388871 -0.364071 0.435799 0.081875 -0.536826 -0.344780 -0.296115 -0.405401 -0.394634 -0.322450 -0.385259 -0.192570 -0.250433 -0.221880 0.229454 0.249385 0.205149 0.206961 0.223381 0.228281 0.238693 0.241230 0.264030 0.274383 0.243394 0.253038 0.234900 0.261848 0.257435 0.225713 0.230547 0.232315 0.359426 0.00000 -3.13457829e-01 -1.13631102e+00 -9.10791161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7967 -2.8882 -2.3150 3.7863 -135.6955 -141.5432 -165.6286 -2.1752 -22.9149 5.2742 11.9269 6.0792 -18.0062 -2.1752 -22.9149 5.2742 -46.7541 -9.5772 18.0533 -33.4444 -156.9694 -234.4573 10.7755 -1.5067 6.4101 33.6190 -23402.8298 -3316.7819 -413.1992 -510.8141 -1959.9288 70.0890 -158.6105 354.8840 -242.9991 -4704.6656 -4957.0979 -738.5514 392.9625 67.0873 -64.5313 0 -1196.1152838 4.145E-9 9.059E-6 8.8673764,4.5197603,-13.3871368,-1.6172121,-17.0366659,3.9212137 C01 [X(C20H19N5O2)] -0.3134578 -1.136311 -0.9107912 @ -0.000000796 -0.000029415 -0.000006248 -0.000005453 0.000011233 0.000002466 0.000032874 0.000008334 -0.000000806 0.000006917 -0.000007797 -0.000001443 0.000003702 -0.000004431 0.000005782 -0.000005924 -0.000004880 -0.000003970 -0.000009028 0.000002407 0.000004272 0.000003406 -0.000005887 -0.000002639 -0.000000913 0.000032131 0.000006709 0.000003779 -0.000003816 0.000002695 -0.000031420 0.000029258 0.000002579 -0.000013597 0.000011163 0.000003152 -0.000022931 -0.000023190 -0.000002260 0.000003976 0.000016466 0.000001495 0.000011896 -0.000005330 -0.000005497 0.000005006 -0.000015372 -0.000004373 -0.000001122 0.000001082 0.000004626 -0.000013594 -0.000001793 -0.000002867 0.000003559 -0.000037229 -0.000001245 0.000018722 0.000011921 0.000003104 0.000007954 -0.000009145 -0.000004640 0.000007621 0.000003831 0.000003185 0.000008352 0.000005988 0.000000577 0.000009043 0.000015556 -0.000001961 -0.000012748 -0.000003021 -0.000004869 -0.000005421 0.000010589 0.000003378 -0.000002435 -0.000006198 -0.000000003 0.000001312 -0.000004566 -0.000000903 -0.000001966 0.000001303 -0.000000130 0.000001125 -0.000003634 -0.000001440 0.000000295 -0.000006270 -0.000000786 -0.000001036 0.000001108 0.000003007 0.000000278 -0.000003688 0.000001458 0.000000559 0.000003149 -0.000001677 -0.000000609 0.000001084 -0.000001614 0.000002130 0.000001749 0.000000696 -0.000000542 0.000006143 0.000001000 -0.000004121 -0.000000215 0.000003877 0.000000064 0.000000295 -0.000004604 -0.000002537 0.000001459 0.000004116 0.000002257 0.000002267 -0.000000949 -0.000000151 -0.000002166 -0.000003931 0.000003009 0.000000599 -0.000005546 -0.000000474 0.000001718 0.000003227 0.000000040 0.000002037 0.000000816 -0.000001059 -0.000004824 0.000002185 342.24629999999974 AuxInfo=1/0/N:26,27,25,8,22,21,24,23,10,20,19,9,18,15,12,11,14,16,13,17,3,4,5,6,7,1,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,25.2/rA:46OON2N2N2NN2CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s8;s3;;s3s12;s1;s2s11;s2;s4s5s10;s14s16;s11;s12s19;s14;s12;s13;s16;s21s24;s22;s23s26;s8;s8;s9;s9;s10;s10;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000129968 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H19N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.24629999999974 0 1 AuxInfo=1/0/N:26,27,25,8,22,21,24,23,10,20,19,9,18,15,12,11,14,16,13,17,3,4,5,6,7,1,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,25.2/rA:46OON2N2N2NN2CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s8;s3;;s3s12;s1;s2s11;s2;s4s5s10;s14s16;s11;s12s19;s14;s12;s13;s16;s21s24;s22;s23s26;s8;s8;s9;s9;s10;s10;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19630.inp" -scrdir="/scratch/" chk=000129968-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129968 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 14 14 14 14 14 12 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 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 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 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| 0.000152 0.000035 0.116751 0.025462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.155157e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2041.4705977030 308 724 308 95 95 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 0 342.24629999999974 AuxInfo=1/0/N:26,27,25,8,22,21,24,23,10,20,19,9,18,15,12,11,14,16,13,17,3,4,5,6,7,1,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,25.2/rA:46OON2N2N2NN2CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s8;s3;;s3s12;s1;s2s11;s2;s4s5s10;s14s16;s11;s12s19;s14;s12;s13;s16;s21s24;s22;s23s26;s8;s8;s9;s9;s10;s10;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.860626 0.000000 8.505677 3.651872 0.000000 5.925790 9.708119 13.113364 0.000000 5.473139 9.529449 13.027604 2.299216 0.000000 6.836419 10.860144 14.314325 1.370691 2.167998 0.000000 6.659631 10.815862 14.316352 2.323863 1.356023 1.388696 0.000000 2.407593 6.608361 10.204893 3.576850 3.199763 4.476091 4.365607 0.000000 1.470956 5.077939 8.679547 4.886645 4.594850 5.910097 5.826837 1.530431 0.000000 3.802130 7.311427 10.753471 2.534307 2.554977 3.580641 3.661059 1.552133 2.539739 0.000000 7.279437 2.428941 1.348646 11.781123 11.688154 12.975735 12.975081 8.892435 7.372299 9.411897 0.000000 9.685485 5.030375 2.484462 13.419617 13.463344 14.642455 14.715433 10.943370 9.491540 11.155257 2.799024 0.000000 9.620707 4.776785 1.387657 13.879003 13.857664 15.098112 15.135196 11.152386 9.647384 11.555511 2.348582 1.449867 0.000000 1.403998 3.679022 7.269929 7.220249 6.808297 8.191089 8.027998 3.730260 2.463116 4.989508 6.104597 8.653725 8.451576 0.000000 6.175119 1.465747 2.411570 11.165128 10.979265 12.321187 12.270328 8.043010 6.514370 8.776533 1.518850 4.316401 3.703794 4.891654 0.000000 3.755361 1.407199 4.847622 9.110927 8.828127 10.201328 10.101694 5.795517 4.301620 6.742134 3.742355 6.422838 6.072377 2.438812 2.454758 0.000000 4.939102 8.787696 12.248739 1.370062 1.400403 2.119600 2.222114 2.531566 3.876491 1.497318 10.907114 12.628609 13.049230 6.242805 10.251258 8.158604 0.000000 2.486384 2.374261 6.021741 7.707196 7.424986 8.786084 8.691579 4.386539 2.885183 5.334544 4.795310 7.268887 7.139530 1.411407 3.719098 1.417227 6.742641 0.000000 7.249304 2.764045 2.451133 11.140828 11.118568 12.347163 12.385511 8.520184 7.054331 8.814532 1.433507 2.448218 2.796773 6.264058 2.584186 4.167116 10.301338 4.863378 0.000000 8.539931 4.159061 2.850509 12.034041 12.082651 13.248776 13.324864 9.640514 8.223528 9.780350 2.434236 1.432767 2.463066 7.615982 3.844452 5.561880 11.243619 6.207686 1.395420 0.000000 2.385424 4.229130 7.541375 8.263584 7.759245 9.145874 8.924224 4.781418 3.736161 6.181895 6.534433 9.246795 8.830517 1.419921 5.135564 2.825587 7.309134 2.460258 6.974601 8.365279 0.000000 11.022777 6.442386 3.771667 14.459896 14.557303 15.684537 15.786638 12.158442 10.742573 12.259042 4.229437 1.432422 2.486935 10.035369 5.745015 7.841056 13.709053 8.639429 3.780423 2.521929 10.666408 0.000000 10.911011 6.051348 2.424548 15.288261 15.267301 16.511675 16.548277 12.526258 11.012153 12.967189 3.651111 2.485246 1.431809 9.691228 4.832397 7.271933 14.462504 8.425021 4.228576 3.773849 9.949548 2.848322 0.000000 4.237891 2.495550 5.219120 9.971546 9.596114 10.997757 10.843749 6.536561 5.149676 7.678450 4.383260 7.177615 6.563465 2.836725 2.883232 1.414043 9.014513 2.466592 5.152112 6.528324 2.463351 8.609782 7.586275 0.000000 3.679487 3.756162 6.631143 9.569675 9.096654 10.497786 10.288799 6.085520 4.896564 7.412599 5.792146 8.580921 7.979872 2.434681 4.298887 2.431807 8.616294 2.822123 6.489490 7.878453 1.405060 10.013318 8.984180 1.417260 0.000000 12.125021 7.399615 4.235581 15.779837 15.866358 17.011520 17.107503 13.390197 11.943827 13.559736 5.036845 2.454871 2.848352 11.059626 6.494812 8.764513 15.022309 9.689607 4.902071 3.785727 11.570002 1.396723 2.458120 9.375058 10.792065 0.000000 12.072227 7.229671 3.704642 16.166127 16.196852 17.399102 17.464133 13.557877 12.064874 13.885387 4.801718 2.843948 2.453574 10.902290 6.107542 8.512193 15.371858 9.592276 5.080823 4.275426 11.242319 2.454131 1.397193 8.917398 10.324559 1.432797 0.000000 2.612248 7.045124 10.648965 3.517225 3.559902 4.413714 4.494659 1.105219 2.161241 2.192218 9.367304 11.501587 11.642386 3.951836 8.442483 6.137347 2.807377 4.775035 9.082994 10.235665 4.819952 12.739961 12.988979 6.745234 6.160704 13.941326 14.054634 0.000000 2.647368 7.055615 10.670294 3.958963 2.904928 4.563652 4.122134 1.104263 2.166257 2.187804 9.370805 11.487041 11.653674 3.984132 8.458280 6.158474 2.756224 4.792066 9.053876 10.200177 4.865150 12.720242 13.014950 6.778529 6.203835 13.938009 14.072436 1.780500 0.000000 2.121187 4.790662 8.287672 4.987067 5.173198 6.170914 6.320641 2.190956 1.110906 2.792094 6.983007 8.997923 9.201368 2.751455 6.226684 4.181923 4.201529 2.830399 6.601500 7.725109 4.072022 10.219988 10.569976 5.156315 5.085990 11.428983 11.586166 2.534089 3.098919 0.000000 2.121796 4.797177 8.312676 5.335174 4.756148 6.299728 6.073068 2.189741 1.110759 2.818058 6.987097 8.991595 9.219582 2.756437 6.236958 4.190061 4.189543 2.835860 6.571623 7.694171 4.078592 10.211621 10.603781 5.166436 5.095117 11.437917 11.614235 3.094101 2.516618 1.804238 0.000000 4.103060 7.102657 10.439477 3.262380 2.824926 4.161163 4.032072 2.183867 2.749175 1.107134 9.091115 10.699485 11.175071 5.144924 8.559341 6.665258 2.129869 5.298419 8.401147 9.302286 6.410903 11.759296 12.598644 7.694781 7.559965 13.082255 13.467870 3.100086 2.548338 3.087312 2.568256 0.000000 4.130618 7.186835 10.516289 2.621082 3.427852 3.905620 4.329874 2.197216 2.809355 1.104761 9.186392 10.815782 11.263450 5.185565 8.638241 6.731772 2.122339 5.366759 8.533373 9.441918 6.432651 11.880610 12.671628 7.743109 7.589182 13.185951 13.549588 2.532054 3.105141 2.605874 3.206837 1.785110 0.000000 6.418263 2.123310 2.724939 11.665877 11.275031 12.755981 12.591886 8.396965 6.888679 9.219319 2.159062 4.781877 4.029966 5.093320 1.109362 2.748421 10.666109 4.067225 3.274319 4.444406 5.150120 6.173296 5.009414 2.825778 4.181925 6.818744 6.318541 8.839235 8.678759 6.767856 6.537529 8.955986 9.202600 0.000000 6.424168 2.125909 2.665029 11.500716 11.447868 12.682756 12.703479 8.393699 6.886562 9.202035 2.157641 4.785533 3.991744 5.102928 1.108433 2.759774 10.661145 4.072687 3.325681 4.484518 5.167189 6.175824 4.944740 2.848705 4.204551 6.796704 6.267655 8.658499 8.862417 6.519827 6.776423 9.106266 9.000554 1.795134 0.000000 2.799316 2.533844 6.083500 7.197176 7.021738 8.329779 8.293736 4.122869 2.602750 4.781732 4.770266 6.960033 7.049213 2.203421 3.997045 2.159319 6.254268 1.092775 4.514325 5.762168 3.466572 8.262687 8.410042 3.438635 3.914222 9.411868 9.475411 4.650027 4.652040 2.358421 2.359846 4.629222 4.720067 4.484429 4.483155 0.000000 6.366765 2.364931 3.412627 10.069873 10.042283 11.268167 11.304580 7.494559 6.055368 7.739688 2.181389 3.455485 3.886263 5.499952 2.788546 3.667522 9.222685 4.090305 1.091452 2.183825 6.369103 4.697533 5.317790 4.856644 6.085169 5.902613 6.159665 8.091902 8.042035 5.605625 5.547001 7.313592 7.469442 3.511992 3.592510 3.583344 0.000000 8.800815 4.810141 3.947006 11.775607 11.880733 12.981386 13.087947 9.639819 8.304287 9.605412 3.439363 2.190932 3.462883 8.017981 4.748455 6.173008 11.028438 6.611946 2.170015 1.096498 8.906277 2.769649 4.668526 7.269526 8.563768 4.157407 4.936755 10.283036 10.225628 7.779011 7.726224 9.066125 9.230245 5.367997 5.425295 6.003898 2.538568 0.000000 2.568868 5.321202 8.611456 8.152743 7.566403 8.921001 8.650284 4.770310 4.037059 6.275830 7.623633 10.340028 9.911697 2.171841 6.211670 3.918645 7.228939 3.440694 8.062125 9.450990 1.093269 11.759535 11.011418 3.462339 2.189763 12.660024 12.315137 4.658421 4.711819 4.508349 4.513207 6.616340 6.619799 6.183121 6.201085 4.363066 7.434130 9.972635 0.000000 11.256483 6.904874 4.663992 14.277333 14.422300 15.491464 15.619516 12.189599 10.835494 12.151542 4.893793 2.187102 3.478082 10.372690 6.404785 8.311351 13.565071 8.962488 4.149074 2.763564 11.123494 1.096872 3.945191 9.208427 10.586354 2.170193 3.453235 12.809800 12.772466 10.291395 10.266485 11.604598 11.744265 6.886268 6.907354 8.461942 4.896339 2.558122 12.211038 0.000000 11.037758 6.223242 2.618098 15.708166 15.644705 16.921806 16.934444 12.808134 11.280559 13.366553 3.962122 3.465062 2.169755 9.751910 4.867846 7.314096 14.862616 8.569348 4.834510 4.631000 9.853621 3.942460 1.094381 7.422531 8.777462 3.463130 2.183551 13.221202 13.263672 10.875769 10.924058 13.048542 13.103943 4.913821 4.821457 8.691420 5.892721 5.603119 10.882534 5.039292 0.000000 5.329732 2.793380 4.672308 11.045621 10.678690 12.084404 11.932266 7.625190 6.223555 8.743340 4.087621 6.860677 6.055289 3.929262 2.586723 2.195220 10.094679 3.464174 5.113292 6.421480 3.445849 8.276064 6.932438 1.092662 2.178358 8.901819 8.302582 7.829325 7.863367 6.186104 6.197530 8.730192 8.779372 2.333399 2.362442 4.345821 5.049996 7.281044 4.358568 8.980575 6.645729 0.000000 4.548216 4.657084 7.159312 10.409716 9.887486 11.283148 11.041735 6.944938 5.860384 8.337949 6.475841 9.273343 8.538191 3.427417 4.957413 3.423591 9.471203 3.917595 7.319180 8.688854 2.163974 10.700674 9.422547 2.172108 1.095472 11.380849 10.795739 6.937505 6.986101 6.090218 6.099777 8.528372 8.547812 4.706010 4.732138 5.009637 7.014248 9.440687 2.520521 11.343878 9.095902 2.494033 0.000000 13.133018 8.452481 5.330711 16.595891 16.716068 17.826793 17.941284 14.318824 12.895217 14.418247 6.112926 3.450177 3.943690 12.097651 7.581946 9.827931 15.864369 10.717003 5.888657 4.682448 12.640512 2.165606 3.442292 10.463854 11.880460 1.095462 2.190736 14.885703 14.878239 12.363488 12.369932 13.914097 14.021649 7.903612 7.884487 10.393937 6.846816 4.875654 13.731882 2.504586 4.362403 9.997164 12.475607 0.000000 13.048296 8.191426 4.586295 17.235827 17.263339 18.471419 18.534390 14.593478 13.091955 14.952253 5.772467 3.939450 3.447870 11.845525 6.995935 9.432035 16.441424 10.563210 6.149032 5.371023 12.112071 3.438861 2.163930 9.738403 11.129367 2.189925 1.095599 15.072033 15.099143 12.617994 12.655316 14.545254 14.617254 7.138753 7.075497 10.495356 7.233351 6.016387 13.171609 4.349336 2.523884 9.049330 11.529094 2.510725 0.000000 7.747847 11.773036 15.207034 2.104719 3.144615 1.019484 2.118945 5.417245 6.846205 4.526711 13.872686 15.501315 15.976024 9.103246 13.230929 11.118876 3.105498 9.708340 13.229605 14.107202 10.030978 16.521591 17.387529 11.905525 11.386898 17.852335 18.259648 5.248426 5.535262 7.041085 7.279429 5.127414 4.723956 13.695720 13.560228 9.251119 12.153938 13.816374 9.773385 16.306046 17.805897 12.990481 12.153179 18.652632 19.331959 0.000000 C20H19N5O2 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 0 342.24629999999974 AuxInfo=1/0/N:26,27,25,8,22,21,24,23,10,20,19,9,18,15,12,11,14,16,13,17,3,4,5,6,7,1,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,25.2/rA:46OON2N2N2NN2CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;;s1s8;s8;s3;;s3s12;s1;s2s11;s2;s4s5s10;s14s16;s11;s12s19;s14;s12;s13;s16;s21s24;s22;s23s26;s8;s8;s9;s9;s10;s10;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3589464 0.0464149 0.0414613 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= 20100 NPrTT= 103909 LenC2= 13657 LenP2D= 41940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.46D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 275 275 275 275 275 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1195.78425409436 -1195.82730891990 -0.043054825542 -1196.01091546242 -0.183606542522 -1195.35511874082 0.655796721602 -1196.05323953850 -0.698120797684 -1196.11269147194 -0.059451933432 -1196.11498193457 -0.002290462630 -1196.11517093683 -0.000189002269 -1196.11521811379 -0.000047176955 -1196.11522947585 -0.000011362063 -1196.11525754862 -0.000028072764 -1196.11526455486 -0.000007006247 -1196.11526113216 0.000003422701 -1196.11526498369 -0.000003851526 -1196.11526513383 -0.000000150138 -1196.11526513560 -0.000000001776 -1196.11526513584 -0.000000000236 -1196.11526513585 -0.000000000011 -1196.11526514 18 1.190462133466e+03 -6.868949618298e+03 2.440901621994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 402653184 MDV= 402457559 LenX= 402457559 LenY= 402362254 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= 402652412 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= 550000000 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. 140 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 7.99D+02 1.48D+01. AX will form 140 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.60D+02 3.67D+00. 138 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.24D+00 1.19D-01. 138 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 4.99D-04 2.39D-03. 107 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.69D-07 4.73D-05. 19 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.51D-11 4.20D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 4.17D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 683 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.378 16.603 259.349 2.943 2.669 132.416 697.772 23.865 515.258 11.132 11.878 246.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5992.300S Wed Jul 5 00:22:26 2017 -18.79643 -18.79183 -14.12374 -14.09232 -14.07065 -14.04904 -14.00082 -9.98380 -9.96896 -9.96613 -9.96134 -9.96004 -9.95483 -9.94685 -9.92917 -9.92818 -9.92712 -9.91760 -9.91714 -9.91685 -9.91644 -9.91125 -9.91074 -9.90992 -9.90395 -9.90215 -9.89789 -1.06617 -0.97384 -0.96850 -0.88789 -0.87312 -0.82830 -0.78104 -0.77526 -0.73921 -0.73734 -0.71187 -0.68404 -0.68011 -0.67641 -0.65095 -0.63926 -0.63603 -0.58678 -0.58199 -0.56833 -0.55707 -0.54876 -0.53909 -0.53133 -0.52073 -0.49659 -0.47283 -0.46734 -0.46139 -0.45199 -0.44508 -0.43983 -0.43344 -0.42921 -0.42748 -0.41543 -0.40911 -0.39615 -0.39083 -0.38628 -0.38382 -0.36980 -0.36807 -0.36413 -0.35849 -0.34727 -0.34430 -0.33308 -0.33145 -0.32545 -0.32050 -0.31911 -0.31349 -0.30701 -0.30143 -0.29367 -0.28859 -0.28584 -0.27914 -0.27610 -0.26987 -0.26024 -0.25422 -0.23216 -0.21416 -0.21103 -0.20526 -0.18912 -0.09064 -0.08902 -0.05242 -0.03443 -0.03364 -0.02548 -0.02107 0.03232 0.03444 0.04570 0.05171 0.07454 0.08410 0.09254 0.09768 0.10373 0.10651 0.11007 0.11695 0.11831 0.11865 0.12370 0.12617 0.12949 0.13264 0.13956 0.14430 0.14604 0.14976 0.15390 0.16167 0.16601 0.17091 0.17697 0.18349 0.18948 0.19380 0.19741 0.20375 0.20774 0.21101 0.21864 0.22196 0.22793 0.22868 0.23265 0.24355 0.24562 0.24867 0.25756 0.25849 0.26475 0.26871 0.27904 0.28291 0.29233 0.29922 0.30050 0.30386 0.30625 0.31016 0.31451 0.32083 0.32168 0.33479 0.34126 0.34735 0.34913 0.35182 0.35198 0.35588 0.35751 0.36121 0.36517 0.36923 0.37453 0.37758 0.37792 0.38217 0.38603 0.39391 0.39735 0.40195 0.40619 0.40761 0.40812 0.40980 0.41249 0.41687 0.42181 0.42415 0.43505 0.43788 0.44399 0.44712 0.45014 0.45734 0.46454 0.46901 0.47377 0.48348 0.49015 0.49293 0.50169 0.51280 0.52142 0.52677 0.53506 0.53766 0.54606 0.55452 0.56791 0.58097 0.58351 0.59209 0.59311 0.61052 0.61586 0.61828 0.62280 0.62905 0.65149 0.66074 0.66914 0.67109 0.68136 0.70084 0.71047 0.72715 0.73231 0.76491 0.78148 0.79186 0.80233 0.81396 0.84117 0.85045 0.85376 0.86139 0.87159 0.89719 0.91331 0.91823 0.93804 0.93977 0.94825 0.95223 0.95734 0.96773 0.97595 0.98034 0.99192 1.00591 1.02188 1.02996 1.03864 1.04260 1.04753 1.07693 1.08171 1.09485 1.11561 1.12137 1.13583 1.14329 1.16028 1.17179 1.19308 1.20067 1.21120 1.24353 1.27408 1.28188 1.29286 1.29473 1.33097 1.34746 1.39482 1.41094 1.41795 1.43031 1.46164 1.49222 1.49615 1.77555 1.84009 22.27652 22.31675 22.42600 22.46124 22.51900 22.52692 22.54181 22.55328 22.56371 22.56896 22.62144 22.63136 22.65263 22.65404 22.66116 22.67805 22.71241 22.74310 22.76695 22.77979 31.27340 31.39334 31.44840 31.49266 31.56119 41.54864 41.57984 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 N N N N N C 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 H H H -0.269199 -0.300251 -0.009069 -0.036056 -0.129422 -0.359050 -0.003406 -0.412713 -0.281515 -0.417846 0.037823 0.430740 -0.101540 0.388811 -0.364032 0.435763 0.081777 -0.536738 -0.344803 -0.296094 -0.405479 -0.394640 -0.322508 -0.385266 -0.192616 -0.250423 -0.221883 0.229469 0.249408 0.205148 0.206957 0.223372 0.228277 0.238689 0.241226 0.264055 0.274382 0.243387 0.253063 0.234897 0.261849 0.257459 0.225732 0.230539 0.232305 0.359420 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 O O N N N N N C C C C C C C C C C C C C C C C C C C C -0.269199 -0.300251 -0.009069 -0.036056 -0.129422 0.000370 -0.003406 0.066164 0.130590 0.033803 0.037823 0.430740 -0.101540 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