Gaussian 09 GINC-KIMIK2019 CBGUSER 000298553 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 352.21639999999974 0 1 AuxInfo=1/0/N:19,20,18,27,24,15,17,25,21,13,14,12,26,10,22,23,11,16,6,7,9,8,4,5,2,3,1/E:(23,24)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1,25.1,26.1/rA:43OO1O1O1O1N2NNNC3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s1s10;s10;;s13;s10s13;s1s12;s11s14;s12;s13;s14;s6s16;s7;s8s22;s22;s23;s9s25;s24s26;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s7;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20509.inp" -scrdir="/scratch/" chk=000298553.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298553 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 16 16 16 16 16 14 14 14 14 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 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 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 (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 1 1 2 3 4 5 6 6 7 7 8 9 10 10 10 11 12 12 13 13 13 14 14 15 16 17 18 18 18 19 19 19 20 20 20 21 22 22 23 24 24 25 25 26 27 11 16 8 8 9 9 7 21 22 40 23 26 11 12 15 17 16 18 14 15 19 17 20 28 21 29 30 31 32 33 34 35 36 37 38 39 23 24 25 27 41 26 42 27 43 1.3934 1.4228 1.2155 1.2351 1.2201 1.2199 1.3801 1.3081 1.3847 1.0511 1.4551 1.4693 1.4198 1.4486 1.4038 1.397 1.3813 1.475 1.4345 1.3916 1.4957 1.3934 1.4937 1.0881 1.4482 1.0863 1.101 1.1011 1.101 1.0996 1.0996 1.0979 1.1002 1.0985 1.1002 1.1066 1.4344 1.4337 1.4134 1.3697 1.0987 1.3865 1.106 1.4262 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 6 6 22 2 2 3 4 4 5 11 11 12 1 1 10 10 10 16 14 14 15 13 13 17 10 10 13 1 1 12 11 11 14 12 12 12 30 30 31 13 13 13 33 33 34 14 14 14 36 36 37 6 6 16 7 7 23 8 8 22 22 22 27 23 23 26 9 9 25 24 24 26 1 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 21 22 40 40 3 23 23 5 26 26 12 15 15 10 17 17 16 18 18 15 19 19 17 20 20 13 28 28 12 21 21 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 23 24 24 22 25 25 27 41 41 26 42 42 25 27 27 26 43 43 104.7683 118.0475 118.2199 122.1673 119.6127 123.3722 118.691 117.9368 125.0172 117.463 117.5198 106.0881 118.4952 135.4167 110.9978 125.2749 123.7274 106.3312 126.2527 127.4161 120.9806 119.6905 119.3289 120.8863 119.9621 119.1516 119.1434 119.7341 121.1225 111.8146 116.7383 131.4471 116.7672 120.7866 122.4461 111.7983 111.7753 111.8622 107.6531 106.7213 106.7215 111.35 111.3467 112.6616 107.4268 106.8773 106.8786 111.3275 112.8101 111.3345 106.9139 107.2304 106.9125 119.8577 126.3491 113.7932 120.0567 121.5632 118.3802 123.4552 116.9052 119.6397 121.1689 118.36 120.4712 120.2952 119.2938 120.411 120.2212 119.1641 120.6147 119.9014 121.4839 118.6147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 21 21 7 7 6 6 40 40 2 2 3 3 4 4 5 5 12 12 15 15 11 11 15 15 11 11 12 12 1 1 10 10 10 10 18 18 10 10 10 16 16 16 15 15 19 19 14 14 19 19 14 14 14 15 15 15 13 13 20 20 13 13 13 17 17 17 1 1 12 12 7 7 24 24 7 7 23 23 8 8 22 22 22 22 41 41 23 23 42 42 9 9 25 25 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 16 16 7 7 21 21 22 22 22 22 23 23 23 23 26 26 26 26 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 27 10 17 12 21 22 40 16 39 23 24 23 24 22 25 22 25 25 27 25 27 1 17 1 17 16 18 16 18 13 28 13 28 14 29 14 29 1 21 1 21 30 31 32 30 31 32 17 20 17 20 10 28 10 28 33 34 35 33 34 35 11 29 11 29 36 37 38 36 37 38 6 39 6 39 8 25 8 25 27 41 27 41 26 42 26 42 26 43 26 43 9 27 9 27 24 43 24 43 0.0001 -179.9997 0.0005 -179.9989 179.9994 -0.0062 179.9773 0.0085 -179.997 0.0027 0.0085 -179.9919 179.9872 -0.0122 -0.009 179.9916 179.9968 -0.0029 -0.0066 179.9937 -0.0007 179.9992 179.9984 -0.0018 0.001 179.9916 -179.9978 -0.0072 0.0006 -179.9976 179.9993 0.001 -179.9996 0.0005 0.0006 -179.9993 -0.0009 179.9983 -179.9915 0.0078 119.9473 -119.2912 0.3203 -60.0639 60.6976 -179.691 -0.003 -179.9996 179.9979 0.0012 0.0017 179.9999 -179.9992 -0.001 -59.8845 59.9838 -179.9507 120.1164 -120.0153 0.0502 0.0018 -179.9983 179.9985 -0.0016 59.8751 -179.9245 -59.7209 -120.1216 0.0788 120.2823 0.0267 179.9992 -179.9726 -0.0001 0.0025 -179.9982 -179.9972 0.0022 179.9983 -0.0014 -0.0021 179.9982 179.9986 -0.0007 -0.0008 179.9999 0.0004 -179.9994 -179.9999 0.0003 179.9994 -0.0009 -0.0013 179.9984 -179.9992 0.0006 0.0011 -179.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 258 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 43 43 43 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= 18915 NPrTT= 98518 LenC2= 13772 LenP2D= 42456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.11D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00775 0.00823 0.00848 0.00970 0.01087 0.01451 0.01465 0.01477 0.01515 0.01525 0.01558 0.01617 0.01687 0.01704 0.01764 0.01771 0.01771 0.01809 0.01866 0.01901 0.01934 0.01965 0.01986 0.02007 0.02037 0.02087 0.02122 0.02126 0.02138 0.02152 0.02229 0.02908 0.07079 0.07168 0.07170 0.07196 0.07248 0.07407 0.09508 0.09731 0.13778 0.15017 0.15847 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16020 0.16106 0.19318 0.21602 0.22210 0.22406 0.22893 0.23165 0.24017 0.24339 0.24673 0.24935 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25002 0.25003 0.25053 0.25371 0.26655 0.31835 0.32882 0.32956 0.33067 0.33192 0.33566 0.33573 0.33581 0.33626 0.33657 0.33710 0.33728 0.33811 0.33850 0.33904 0.34080 0.34928 0.35094 0.35248 0.36266 0.36334 0.36761 0.37553 0.38297 0.39063 0.39717 0.40205 0.40808 0.41630 0.42170 0.42576 0.44647 0.45052 0.46299 0.46579 0.47011 0.47644 0.48457 0.49271 0.49837 0.63296 0.67503 0.80218 0.93314 0.95317 0.97150 RFO step: Lambda=-1.46371323D-07. 1 2 0.00051100 0.00000019 0.00000014 0.00000007 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 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 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 2.65936 2.69270 2.43293 2.49120 2.44732 2.44364 2.61382 2.50811 2.60354 1.97274 2.75971 2.78306 2.69186 2.73752 2.68248 2.64406 2.65349 2.84727 2.73117 2.66460 2.86987 2.67512 2.86656 2.07069 2.70802 2.06661 2.08993 2.08997 2.08314 2.09172 2.09175 2.08415 2.09186 2.08351 2.09180 2.08865 2.73220 2.71068 2.66887 2.62877 2.06310 2.64370 2.06527 2.69329 2.06545 1.83865 2.01551 2.09184 2.17863 2.01272 2.12935 2.08733 2.06651 2.16593 2.05255 2.06471 1.86547 2.06556 2.35216 1.92609 2.20097 2.15612 1.85208 2.21325 2.21786 2.09970 2.09133 2.09215 2.10103 2.09615 2.08600 2.09036 2.10559 2.08723 1.94249 2.07989 2.26081 2.05359 2.11468 2.11492 1.95337 1.95329 1.93164 1.87485 1.87336 1.87333 1.94912 1.94905 1.94077 1.86136 1.87983 1.87977 1.94650 1.94331 1.94660 1.88163 1.86024 1.88174 2.13284 2.13969 2.01065 2.12536 2.10195 2.05588 2.13337 2.03868 2.11114 2.11422 2.04611 2.12286 2.07846 2.09403 2.11070 2.07919 2.08428 2.11972 2.08696 2.11997 2.07625 0.00001 -3.14154 0.00000 -3.14156 3.14149 0.00035 -3.14149 0.00009 3.14151 -0.00019 -0.00049 3.14099 3.14101 -0.00077 -0.00056 3.14085 -3.14158 -0.00005 0.00001 3.14154 -0.00003 3.14153 3.14157 -0.00006 0.00003 3.14147 -3.14157 -0.00013 0.00004 -3.14154 -3.14155 0.00005 -3.14158 0.00003 0.00006 -3.14152 -0.00002 3.14154 -3.14146 0.00010 2.09152 -2.08599 0.00272 -1.05026 1.05543 -3.13906 0.00001 -3.14146 -3.14150 0.00021 -0.00001 3.14157 3.14150 -0.00011 -1.03997 1.04256 -3.14035 2.10171 -2.09895 0.00132 -0.00003 3.14155 3.14144 -0.00016 1.04108 -3.13946 -1.03661 -2.10040 0.00225 2.10510 0.00016 -3.14142 -3.14139 0.00022 -0.00044 3.14134 3.14126 -0.00014 -3.14138 0.00012 0.00010 -3.14159 -3.14131 0.00017 0.00010 3.14158 -0.00001 3.14155 -3.14151 0.00005 3.14152 -0.00001 0.00004 -3.14149 -3.14156 0.00006 -0.00003 3.14159 0.00000 0.00000 -0.00014 0.00021 -0.00006 -0.00007 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00001 -0.00008 0.00004 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00005 0.00001 0.00002 0.00005 -0.00008 0.00003 -0.00004 0.00001 0.00005 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00003 -0.00007 -0.00004 0.00007 -0.00002 -0.00023 0.00007 0.00001 0.00002 0.00010 0.00011 0.00015 0.00019 0.00014 0.00017 0.00000 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00007 -0.00005 -0.00006 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00009 0.00005 0.00007 0.00003 0.00019 0.00017 0.00018 0.00022 0.00020 0.00021 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00011 -0.00014 -0.00012 -0.00013 -0.00016 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00024 -0.00022 -0.00021 -0.00025 -0.00022 -0.00022 0.00013 -0.00015 0.00017 -0.00011 0.00007 0.00004 0.00006 0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00005 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00016 0.00028 -0.00006 -0.00009 -0.00003 0.00002 0.00003 0.00006 -0.00005 0.00019 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00007 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 0.00003 0.00009 -0.00012 -0.00016 0.00017 -0.00001 -0.00004 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00004 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00025 -0.00027 -0.00021 0.00001 0.00009 0.00023 0.00057 0.00071 0.00066 0.00086 0.00058 0.00078 0.00000 0.00006 -0.00001 0.00005 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00003 0.00004 0.00003 0.00019 0.00017 0.00017 0.00020 0.00018 0.00018 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00010 -0.00013 -0.00011 -0.00011 -0.00014 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00022 -0.00020 -0.00020 -0.00023 -0.00020 -0.00020 0.00010 -0.00010 0.00012 -0.00008 0.00053 0.00032 0.00040 0.00019 -0.00026 -0.00015 -0.00013 -0.00002 -0.00032 -0.00019 -0.00012 0.00001 0.00002 0.00006 -0.00010 -0.00006 0.00007 0.00000 -0.00006 -0.00013 -0.00002 -0.00005 0.00005 0.00002 2.65936 2.69269 2.43278 2.49148 2.44726 2.44356 2.61379 2.50813 2.60356 1.97281 2.75966 2.78325 2.69185 2.73752 2.68247 2.64406 2.65349 2.84727 2.73117 2.66460 2.86988 2.67511 2.86657 2.07068 2.70801 2.06660 2.08992 2.08996 2.08313 2.09171 2.09174 2.08414 2.09185 2.08349 2.09179 2.08865 2.73221 2.71070 2.66895 2.62877 2.06310 2.64367 2.06526 2.69328 2.06544 1.83864 2.01556 2.09187 2.17871 2.01260 2.12919 2.08750 2.06650 2.16588 2.05257 2.06473 1.86547 2.06556 2.35215 1.92609 2.20097 2.15612 1.85208 2.21323 2.21788 2.09970 2.09133 2.09216 2.10103 2.09615 2.08600 2.09036 2.10560 2.08722 1.94250 2.07989 2.26080 2.05360 2.11468 2.11491 1.95336 1.95327 1.93164 1.87485 1.87338 1.87334 1.94911 1.94904 1.94078 1.86135 1.87983 1.87979 1.94649 1.94332 1.94658 1.88165 1.86023 1.88175 2.13285 2.13968 2.01065 2.12532 2.10198 2.05589 2.13339 2.03871 2.11108 2.11425 2.04607 2.12287 2.07848 2.09401 2.11070 2.07919 2.08426 2.11974 2.08693 2.11999 2.07626 0.00002 -3.14152 -0.00004 -3.14158 -3.14144 0.00008 3.14149 0.00010 -3.14158 0.00004 0.00008 -3.14149 -3.14152 0.00010 0.00001 -3.14156 -3.14158 0.00001 0.00000 -3.14159 0.00000 3.14154 3.14158 -0.00005 -0.00002 3.14143 3.14158 -0.00015 0.00003 -3.14154 -3.14157 0.00005 -3.14159 0.00001 0.00005 -3.14153 0.00003 3.14157 -3.14142 0.00013 2.09171 -2.08582 0.00289 -1.05006 1.05560 -3.13887 0.00000 -3.14147 -3.14152 0.00019 -0.00001 3.14156 3.14152 -0.00010 -1.04007 1.04243 -3.14046 2.10159 -2.09909 0.00120 -0.00003 3.14155 3.14145 -0.00015 1.04086 -3.13966 -1.03681 -2.10062 0.00204 2.10490 0.00026 -3.14152 -3.14127 0.00013 0.00009 -3.14153 -3.14153 0.00004 3.14154 -0.00004 -0.00004 3.14158 3.14155 -0.00003 -0.00002 3.14159 0.00001 -3.14158 3.14158 -0.00001 3.14158 -0.00001 -0.00002 3.14157 -3.14158 0.00001 0.00002 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000020 0.004387 0.000511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.831252e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 7 7 8 9 10 10 10 11 12 12 13 13 13 14 14 15 16 17 18 18 18 19 19 19 20 20 20 21 22 22 23 24 24 25 25 26 27 11 16 8 8 9 9 7 21 22 40 23 26 11 12 15 17 16 18 14 15 19 17 20 28 21 29 30 31 32 33 34 35 36 37 38 39 23 24 25 27 41 26 42 27 43 1.4073 1.4249 1.2875 1.3183 1.2951 1.2931 1.3832 1.3272 1.3777 1.0439 1.4604 1.4727 1.4245 1.4486 1.4195 1.3992 1.4042 1.5067 1.4453 1.41 1.5187 1.4156 1.5169 1.0958 1.433 1.0936 1.1059 1.106 1.1023 1.1069 1.1069 1.1029 1.107 1.1025 1.1069 1.1053 1.4458 1.4344 1.4123 1.3911 1.0917 1.399 1.0929 1.4252 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 6 6 22 2 2 3 4 4 5 11 11 12 1 1 10 10 10 16 14 14 15 13 13 17 10 10 13 1 1 12 11 11 14 12 12 12 30 30 31 13 13 13 33 33 34 14 14 14 36 36 37 6 6 16 7 7 23 8 8 22 22 22 27 23 23 26 9 9 25 24 24 26 1 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 16 21 22 40 40 3 23 23 5 26 26 12 15 15 10 17 17 16 18 18 15 19 19 17 20 20 13 28 28 12 21 21 14 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 23 24 24 22 25 25 27 41 41 26 42 42 25 27 27 26 43 43 105.3467 115.48 119.8535 124.8261 115.3204 122.0026 119.5949 118.4025 124.0984 117.6026 118.299 106.8834 118.3479 134.7686 110.3569 126.1063 123.5368 106.1163 126.81 127.0737 120.3038 119.8246 119.8716 120.3804 120.1007 119.5189 119.7689 120.6415 119.5896 111.2967 119.1687 129.5347 117.6622 121.162 121.1759 111.9197 111.915 110.6749 107.4209 107.3356 107.3336 111.6762 111.6721 111.1978 106.648 107.7061 107.7031 111.526 111.3437 111.5319 107.8096 106.5838 107.8158 122.2029 122.5953 115.2018 121.7743 120.4326 117.7932 122.2329 116.8079 120.9593 121.1359 117.2334 121.6307 119.0868 119.9788 120.9344 119.1288 119.4202 121.451 119.5739 121.4656 118.9605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 11 11 21 21 7 7 6 6 40 40 2 2 3 3 4 4 5 5 12 12 15 15 11 11 15 15 11 11 12 12 1 1 10 10 10 10 18 18 10 10 10 16 16 16 15 15 19 19 14 14 19 19 14 14 14 15 15 15 13 13 20 20 13 13 13 17 17 17 1 1 12 12 7 7 24 24 7 7 23 23 8 8 22 22 22 22 41 41 23 23 42 42 9 9 25 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 16 16 7 7 21 21 22 22 22 22 23 23 23 23 26 26 26 26 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 10 17 12 21 22 40 16 39 23 24 23 24 22 25 22 25 25 27 25 27 1 17 1 17 16 18 16 18 13 28 13 28 14 29 14 29 1 21 1 21 30 31 32 30 31 32 17 20 17 20 10 28 10 28 33 34 35 33 34 35 11 29 11 29 36 37 38 36 37 38 6 39 6 39 8 25 8 25 27 41 27 41 26 42 26 42 26 43 26 43 9 27 9 27 24 43 24 0.0009 -179.9969 0.0001 -179.998 -180.0059 0.0201 180.006 0.0051 -180.0045 -0.0111 -0.0281 -180.0347 -180.0336 -0.0439 -0.0324 -180.0427 -179.9992 -0.0027 0.0005 -180.0031 -0.0015 179.9963 179.9986 -0.0036 0.0015 179.9928 180.0013 -0.0073 0.002 -179.9972 -179.9978 0.0029 -179.9991 0.0015 0.0034 -179.9959 -0.001 179.9969 -179.9923 0.0056 119.8352 -119.5181 0.1558 -60.1752 60.4714 -179.8547 0.0004 -179.9926 -179.9948 0.0122 -0.0006 179.9987 179.9947 -0.006 -59.5858 59.7344 -179.929 120.4189 -120.2609 0.0757 -0.0018 179.9976 179.9912 -0.0094 59.6492 -179.878 -59.3934 -120.3438 0.1289 120.6135 0.0093 -179.9899 -179.9885 0.0124 -0.0254 -180.0146 -180.0189 -0.0081 180.012 0.0068 0.0056 180.0004 180.016 0.0095 0.0057 179.9993 -0.0007 -180.0023 180.0046 0.0031 179.9957 -0.0007 0.0023 180.0059 -179.9982 0.0033 -0.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.21639999999974 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0.18621 0.29340 1.15948 0.83053 0.90022 0.55434 1.00621 0.99475 0.98914 0.13190 0.10930 0.29506 1.17426 0.81382 0.75115 0.43675 0.93920 0.89403 0.81593 -0.09207 -0.12366 0.23456 1.17436 0.81377 0.77219 0.32093 0.74910 0.98141 0.83418 0.05322 -0.09156 0.19816 1.17428 0.81388 0.74998 0.36050 0.90409 0.92123 0.79695 -0.04436 -0.08284 0.24329 1.17435 0.81390 0.75425 0.38679 0.90715 0.91602 0.77769 -0.09627 -0.20973 0.20704 1.17437 0.81392 0.75686 0.38829 0.92020 0.90808 0.76373 -0.14896 -0.19010 0.20844 1.17431 0.81393 0.74738 0.55551 0.91986 0.94207 0.78155 0.21464 0.23004 0.24710 1.17437 0.81379 0.76632 0.36789 0.95574 0.72805 0.87528 -0.04319 -0.07859 0.20245 1.17428 0.81402 0.74626 0.55499 0.93157 0.93156 0.79578 0.15505 0.23835 0.24770 1.17412 0.81432 0.72093 0.71890 0.94246 0.88343 0.93528 0.25564 0.15577 0.21051 1.17415 0.81428 0.72292 0.73320 0.88415 0.94085 0.92636 0.15907 0.25551 0.22607 1.17415 0.81427 0.72322 0.73219 0.93228 0.89337 0.92627 0.23131 0.17592 0.22386 1.17428 0.81404 0.75811 0.54043 0.89642 0.93509 0.79939 0.06591 0.22377 0.23357 1.17439 0.81397 0.77145 0.31119 0.87140 0.91929 0.78406 -0.05713 -0.08701 0.17545 1.17423 0.81396 0.75385 0.36661 0.92826 0.79043 0.90004 -0.14699 -0.03042 0.24513 1.17430 0.81408 0.75088 0.55144 0.97700 0.88565 0.78105 0.10834 0.00448 0.22914 1.17435 0.81397 0.75285 0.61651 0.97233 0.92577 0.72667 0.16761 0.18018 0.18964 1.17430 0.81398 0.76311 0.35687 0.85250 0.88644 0.86745 -0.15200 -0.21150 0.23332 1.17439 0.81398 0.75676 0.57264 0.91107 0.97833 0.72588 0.06981 0.15602 0.20943 0.51969 0.22923 0.51569 0.21519 0.50868 0.24674 0.50863 0.24647 0.51087 0.24393 0.51110 0.26065 0.51109 0.26061 0.51439 0.24830 0.51019 0.25961 0.51369 0.24616 0.51020 0.25967 0.51089 0.25734 0.46075 0.18229 0.50275 0.19326 0.49269 0.18069 0.50369 0.20717 10.8172 -1.7807 -0.0026 10.9628 -178.1654 -158.3617 -156.8143 5.8164 -0.0107 0.0041 -13.7183 6.0854 7.6328 5.8164 -0.0107 0.0041 565.1263 -6.5373 0.0679 154.5912 -43.4434 -0.0054 -44.1242 -0.9658 0.0236 0.0890 -21261.0894 -3597.8521 -175.4068 731.7966 0.2693 27.2984 -0.7762 0.3087 -0.6496 -4369.5263 -3352.1858 -585.2429 -0.3566 0.0360 -6.6975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.21639999999974 AuxInfo=1/0/N:19,20,18,27,24,15,17,25,21,13,14,12,26,10,22,23,11,16,6,7,9,8,4,5,2,3,1/E:(23,24)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1,25.1,26.1/rA:43OO1O1O1O1N2NNNC3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s1s10;s10;;s13;s10s13;s1s12;s11s14;s12;s13;s14;s6s16;s7;s8s22;s22;s23;s9s25;s24s26;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s7;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.453951 0.000000 6.620536 2.279108 0.000000 8.865953 6.279793 7.175413 0.000000 9.765617 4.803691 6.318338 2.286276 0.000000 2.837400 5.618927 3.895346 6.957774 7.367847 0.000000 4.217988 4.236298 2.603580 6.383363 6.408799 1.383177 0.000000 7.167612 1.287454 1.318286 6.063648 5.033069 4.334012 2.950901 0.000000 8.703135 5.028468 6.105849 1.295066 1.293120 6.478660 5.686610 4.922008 0.000000 2.324696 10.019688 7.931528 11.157913 11.929822 4.658052 5.922036 8.748516 10.925320 0.000000 1.407271 9.800808 7.885285 10.165470 11.149090 4.206833 5.575252 8.513386 10.064156 1.424472 0.000000 2.335690 8.791745 6.633134 10.596733 11.119020 3.751335 4.858711 7.544106 10.211562 1.448632 2.307869 0.000000 4.192867 12.404093 10.357728 12.910397 13.944674 6.906037 8.236209 11.123685 12.851707 2.447613 2.796132 3.864164 0.000000 3.747388 12.195236 10.293392 12.026955 13.245837 6.583787 7.961845 10.907996 12.091728 2.844144 2.408476 4.258559 1.445275 0.000000 3.646357 11.394124 9.268189 12.512166 13.337592 6.077268 7.331853 10.130585 12.317861 1.419508 2.442204 2.647618 1.410047 2.476620 0.000000 1.424917 7.758387 5.725097 9.194952 9.768593 2.417083 3.643071 6.481193 8.831724 2.280242 2.252158 1.404164 4.648461 4.620401 3.689056 0.000000 2.501747 10.933556 9.121483 10.616561 11.834411 5.316439 6.699537 9.649972 10.676683 2.487784 1.399177 3.656496 2.482380 1.415613 2.872696 3.616502 0.000000 3.795860 8.858961 6.598825 11.506554 11.771152 4.548841 5.365922 7.690278 10.981254 2.642773 3.774588 1.506709 4.746642 5.457672 3.356953 2.606276 5.067436 0.000000 5.710741 13.854932 11.768160 14.406553 15.462724 8.401736 9.717271 12.580070 14.365842 3.839501 4.314727 5.175615 1.518670 2.564844 2.535285 6.099377 3.866693 5.807213 0.000000 5.032796 13.465101 11.647468 12.740051 14.143594 7.849651 9.232552 12.182431 12.939434 4.361023 3.802699 5.771817 2.566886 1.516920 3.861549 6.051839 2.533984 6.967597 2.961353 0.000000 2.464621 6.330654 4.297734 8.281786 8.609569 1.327234 2.292212 5.057445 7.770053 3.691155 3.610083 2.566505 6.080848 6.010987 5.080486 1.433024 4.910016 3.226113 7.524278 7.404356 0.000000 5.096404 3.702560 2.859284 5.036941 5.056300 2.389252 1.377732 2.544684 4.308936 7.045421 6.500237 6.104577 9.252502 8.812694 8.464903 4.802789 7.471171 6.717316 10.759128 9.969609 3.563155 0.000000 6.508207 2.376411 2.387899 4.792377 4.179876 3.727484 2.467055 1.460376 3.769277 8.366729 7.905235 7.325320 10.631944 10.239705 9.782051 6.094906 8.908497 7.756057 12.129217 11.412384 4.758984 1.445820 0.000000 4.956773 4.842279 4.288971 4.165093 4.809260 2.793077 2.440857 3.826763 3.775159 7.151698 6.340822 6.464114 9.136847 8.484492 8.548667 5.072199 7.084688 7.341884 10.655264 9.481687 4.118525 1.434430 2.466182 0.000000 7.526065 2.736790 3.644071 3.633019 2.768015 4.876187 3.751400 2.446974 2.476274 9.530203 8.933308 8.579525 11.707291 11.191862 10.949684 7.289594 9.817105 9.104278 13.219572 12.266430 6.022681 2.487141 1.412307 2.841787 0.000000 7.389465 4.135710 4.808574 2.369298 2.376295 5.041598 4.213925 3.734795 1.472734 9.560610 8.774565 8.787930 11.570521 10.894626 10.965617 7.421442 9.487363 9.520219 13.088862 11.836658 6.317945 2.836224 2.423379 2.433806 1.398984 0.000000 6.214824 5.020735 5.080287 2.774459 3.664073 4.184159 3.713384 4.288601 2.502462 8.464152 7.566128 7.836494 10.350872 9.596195 9.844413 6.438511 8.182180 8.732961 11.864233 10.479994 5.509371 2.460942 2.829255 1.391083 2.463559 1.425230 0.000000 4.515426 11.762781 9.565445 13.335486 14.033227 6.687110 7.851859 10.527976 13.065229 2.191164 3.445260 2.999395 2.171357 3.468041 1.095761 4.271000 3.968408 3.193564 2.731867 4.736716 5.561083 9.067652 10.318854 9.290780 11.551848 11.676332 10.623869 0.000000 2.801587 10.939180 9.287785 10.006145 11.388366 5.399646 6.757219 9.673455 10.183647 3.475850 2.176518 4.478415 3.481637 2.191516 3.966235 4.137935 1.093601 5.950977 4.754235 2.756068 5.259871 7.343417 8.788753 6.755491 9.565588 9.088459 7.725288 5.061970 0.000000 4.237847 8.466702 6.209740 11.436184 11.575298 4.562613 5.215346 7.341431 10.845680 3.369303 4.384740 2.176557 5.474056 6.147400 4.110805 2.969092 5.695256 1.105946 6.520014 7.648236 3.276229 6.571479 7.512894 7.305990 8.879587 9.381676 8.684031 3.926030 6.525571 0.000000 4.238500 8.471621 6.214274 11.439713 11.579441 4.565992 5.219544 7.346122 10.849553 3.367563 4.383853 2.176512 5.470973 6.145019 4.107762 2.970766 5.693848 1.105963 6.516368 7.645666 3.279762 6.575512 7.517308 7.309416 8.883906 9.385595 8.687494 3.922385 6.524624 1.782879 0.000000 4.476001 9.935233 7.667031 12.550925 12.862870 5.598723 6.461863 8.779433 12.055940 2.766861 4.118570 2.158280 4.382693 5.348190 2.980289 3.485755 5.248895 1.102350 5.208692 6.807830 4.287518 7.807090 8.858135 8.386841 10.203956 10.599310 9.776569 2.483445 6.239369 1.778994 1.778985 0.000000 6.218605 14.425589 12.369203 14.763556 15.891024 8.942811 10.270879 13.148759 14.772499 4.496095 4.830552 5.845108 2.184802 2.885711 3.277577 6.699537 4.224166 6.517388 1.106890 2.920496 8.120161 11.270687 12.653765 11.103346 13.709125 13.526944 12.275730 3.507924 4.997041 7.328624 7.105883 5.937416 0.000000 6.218410 14.424787 12.368511 14.763753 15.890902 8.942366 10.270295 13.148084 14.772490 4.495341 4.830445 5.844067 2.184763 2.886655 3.276632 6.698842 4.224750 6.515952 1.106907 2.922640 8.119412 11.270307 12.653283 11.103268 13.708770 13.526825 12.275766 3.506450 4.997941 7.108238 7.324135 5.934979 1.775523 0.000000 6.168962 13.993539 11.836002 14.997141 15.921801 8.701121 9.957984 12.737769 14.872088 4.043808 4.831749 5.205906 2.175771 3.486822 2.626953 6.315685 4.657045 5.549626 1.102887 4.054925 7.698828 11.086889 12.408979 11.118388 13.569577 13.546200 12.382008 2.356133 5.631980 6.241035 6.236706 4.781332 1.784412 1.784391 0.000000 5.707974 14.112524 12.271445 13.424977 14.830174 8.512575 9.889229 12.830863 13.628303 4.874340 4.455887 6.291030 2.886891 2.181438 4.218619 6.661444 3.275206 7.402417 2.920525 1.106964 8.025666 10.646629 12.083408 10.176343 12.948011 12.527136 11.175248 4.976428 3.529797 8.185075 7.986300 7.157835 2.466474 3.041798 3.983099 0.000000 5.042151 13.317825 11.628210 12.099552 13.628393 7.755822 9.123506 12.049394 12.393103 4.877177 4.017306 6.200518 3.488803 2.175795 4.651485 6.236994 2.623709 7.519948 4.054732 1.102545 7.495515 9.722723 11.167548 9.089153 11.915973 11.372770 9.981999 5.617270 2.381270 8.167807 8.166182 7.499076 3.983601 3.984665 5.141453 1.785372 0.000000 5.709780 14.114740 12.273539 13.428377 14.833321 8.514708 9.891373 12.833134 13.631515 4.874507 4.457132 6.291450 2.885251 2.181487 4.217589 6.662705 3.276815 7.402336 2.916941 1.106932 8.027210 10.649164 12.085933 10.179236 12.950782 12.530169 11.178365 4.974819 3.532318 7.989771 8.182337 7.156479 3.034813 2.465062 3.980223 1.774861 1.785416 0.000000 3.433235 6.047349 3.845413 8.869445 8.933136 2.136271 2.537614 4.835205 8.221372 4.156100 4.399915 2.798697 6.603265 6.740039 5.444756 2.150354 5.765775 2.897143 7.965275 8.192641 1.105266 3.914270 4.865711 4.770343 6.230185 6.749181 6.134687 5.722961 6.229258 2.755826 2.760633 3.999116 8.600717 8.599662 7.992978 8.774660 8.383719 8.775834 0.000000 4.851974 3.771288 1.768951 7.050027 6.764352 2.156896 1.043930 2.517753 6.212086 6.252884 6.128495 5.026668 8.653794 8.536889 7.622915 4.005955 7.353279 5.235530 10.091156 9.880685 2.573044 2.053816 2.601244 3.355708 4.006494 4.759534 4.512924 8.010974 7.527957 4.971116 4.976023 6.335156 10.680526 10.679638 10.223830 10.513131 9.861781 10.514915 2.345448 0.000000 4.046740 5.806309 4.941215 4.844469 5.789824 2.408354 2.640831 4.701104 4.671802 6.317245 5.393629 5.790780 8.179922 7.458475 7.684792 4.387131 6.049881 6.829952 9.694443 8.414144 3.688140 2.163972 3.444418 1.091743 3.933172 3.437764 2.172547 8.491385 5.677958 6.888951 6.891852 7.822749 10.120839 10.120888 10.211060 9.115002 8.002155 9.117938 4.536810 3.673761 0.000000 8.561218 2.381171 3.954428 3.984723 2.448766 5.851372 4.638041 2.641236 2.700335 10.507908 9.967672 9.496421 12.727815 12.250137 11.926303 8.246618 10.883603 9.918668 14.235108 13.344358 6.929997 3.476003 2.175211 3.934677 1.092894 2.173361 3.456963 12.486536 10.651167 9.643083 9.647577 11.021010 14.735659 14.735235 14.551643 14.022004 13.005134 14.024751 7.023081 4.713620 5.026055 0.000000 6.478151 6.078303 6.159743 2.426716 3.982166 4.845774 4.609460 5.380377 2.697716 8.788050 7.753450 8.323434 10.487356 9.602948 10.121981 6.920376 8.191402 9.347949 11.981195 10.347136 6.164191 3.460308 3.921704 2.171872 3.439122 2.175881 1.092987 10.975025 7.602257 9.359619 9.362722 10.352650 12.342184 12.342426 12.583168 11.040708 9.747533 11.044029 6.905952 5.485992 2.534165 4.341304 0.000000 0.3976527 0.0611958 0.0530874 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= 276 276 276 276 276 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18915 NPrTT= 98518 LenC2= 13584 LenP2D= 41909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.29D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 43 MxSgA2= 43. 1 Closed 1 0 1 -1288.17187679243 -1288.30379443059 -0.131917638155 -1281.44948085569 6.854313574898 -1288.40569821301 -6.956217357320 -1288.35016672325 0.055531489760 -1288.78353049685 -0.433363773600 -1288.81008392168 -0.026553424832 -1288.81717545355 -0.007091531868 -1288.82910801053 -0.011932556985 -1288.83069979115 -0.001591780614 -1288.83113544394 -0.000435652789 -1288.83129667095 -0.000161227015 -1288.83133090239 -0.000034231438 -1288.83133545219 -0.000004549802 -1288.83118737923 0.000148072967 -1288.83120188324 -0.000014504010 -1288.83118841400 0.000013469239 -1288.83120284327 -0.000014429278 -1288.83120403775 -0.000001194471 -1288.83120407547 -0.000000037726 -1288.83120407843 -0.000000002954 -1288.83120407911 -0.000000000680 -1288.83120407919 -0.000000000082 -1288.83120407923 -0.000000000046 -1288.83120408 24 1.284566059680e+03 -7.449291288008e+03 2.655673683738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 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. 4.25580825e+00 -7.00600820e-01 -1.02884896e-03 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 8 8 8 8 8 7 7 7 7 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 -0.002846951 -0.001585096 -0.000003591 -0.096453311 -0.026144568 -0.000007624 0.072395048 -0.063362550 -0.000035651 0.023301562 0.096475541 0.000054230 -0.091033549 -0.038727916 -0.000035837 -0.010837147 0.009275521 0.000004208 0.009508756 -0.003590885 0.000004381 0.018816503 0.069905274 0.000036308 0.053244289 -0.048688271 -0.000019025 -0.013113138 0.001165704 -0.000005967 0.002774860 0.005774518 -0.000002240 0.011485172 0.007761686 0.000039752 0.003584280 0.002080689 -0.000004249 0.005192039 0.000953877 0.000007547 -0.003115380 -0.009204681 -0.000005202 -0.024067040 0.005402353 0.000031424 -0.012645204 -0.006825365 0.000003244 0.003305578 -0.016419443 -0.000025025 0.009620505 0.000255982 -0.000005297 0.005278962 0.009490825 0.000009205 0.021983996 -0.007222089 -0.000035310 0.002812381 -0.013847164 -0.000006693 -0.002745304 0.023833206 0.000006264 0.021845019 -0.009245218 -0.000000441 -0.013992127 -0.012763249 -0.000006798 0.018211967 -0.000568234 0.000004550 -0.016942456 0.015957162 0.000005797 0.004754063 -0.003038449 -0.000005847 -0.001596951 0.004533167 0.000005365 -0.001616759 -0.002708862 0.002110441 -0.001571744 -0.002713986 -0.002135362 0.001241977 0.000854541 0.000008266 0.002941957 0.003518581 -0.002799975 0.002948450 0.003511966 0.002811215 -0.000661346 -0.003976372 -0.000003231 0.004127837 0.000716302 -0.002599078 -0.003530623 0.000783742 0.000000612 0.004128201 0.000704023 0.002584462 -0.005349911 0.000532863 0.000007529 -0.005174452 0.012592062 0.000010409 -0.003287814 -0.004613359 -0.000003150 0.007410554 0.002828960 0.000002101 -0.000332747 -0.003662790 -0.000001716 0.096475541 0.020675779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1288.86373504312 -1288.86374525876 -0.000010215639 -1288.86374493607 0.000000322688 -1288.86374525676 -0.000000320691 -1288.86374532830 -0.000000071540 -1288.86374535614 -0.000000027833 -1288.86374535732 -0.000000001186 -1288.86374535735 -0.000000000030 -1288.86374535741 -0.000000000055 -1288.86374536 9 1.283097367796e+03 -7.389658373624e+03 2.626810488231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 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 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 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 -18.838980 -18.811471 -18.810655 -18.797410 -18.797051 -14.222301 -14.209245 -14.094865 -14.067330 -10.007993 -9.997361 -9.986797 -9.983113 -9.978520 -9.976125 -9.958300 -9.952570 -9.949312 -9.943029 -9.938294 -9.934605 -9.933211 -9.926451 -9.925527 -9.924639 -9.908893 -9.907928 -1.116952 -1.105983 -1.029922 -0.977537 -0.959299 -0.950677 -0.853758 -0.814346 -0.805272 -0.774516 -0.767776 -0.737633 -0.722890 -0.710507 -0.677624 -0.671157 -0.660151 -0.642182 -0.637437 -0.613504 -0.580692 -0.563986 -0.557625 -0.548373 -0.527405 -0.518420 -0.503548 -0.494550 -0.480634 -0.478482 -0.472541 -0.470196 -0.466880 -0.445699 -0.441229 -0.435200 -0.430025 -0.424289 -0.422013 -0.417642 -0.414076 -0.413794 -0.401159 -0.399110 -0.387617 -0.385243 -0.369577 -0.364745 -0.360072 -0.358705 -0.358477 -0.355827 -0.337772 -0.329314 -0.320927 -0.311808 -0.300005 -0.283943 -0.280832 -0.276656 -0.271467 -0.264047 -0.263290 -0.255259 -0.246145 -0.240496 -0.236278 -0.223801 -0.200582 -0.150267 -0.137768 -0.106115 -0.064411 -0.048779 -0.041694 -0.031936 0.017920 0.029282 0.041000 0.051225 0.062648 0.067076 0.071969 0.074704 0.080685 0.090789 0.094388 0.097557 0.107510 0.110429 0.116121 0.123610 0.129218 0.129493 0.135905 0.137495 0.139177 0.146032 0.148005 0.154143 0.157514 0.161030 0.163619 0.168430 0.183028 0.183182 0.191980 0.195742 0.206363 0.209292 0.214997 0.223486 0.229660 0.230444 0.236474 0.236659 0.237430 0.255724 0.257813 0.268001 0.268781 0.270718 0.276330 0.279492 0.283132 0.284505 0.298713 0.302239 0.305891 0.306952 0.315650 0.319487 0.328084 0.338928 0.340948 0.343742 0.348673 0.354374 0.355567 0.358922 0.365502 0.365754 0.368676 0.376744 0.378122 0.379885 0.382539 0.383851 0.389740 0.389911 0.401451 0.408197 0.431179 0.435428 0.438264 0.439923 0.449404 0.454306 0.459894 0.467275 0.473091 0.485594 0.486053 0.494486 0.498211 0.505851 0.521690 0.523046 0.526582 0.541334 0.548940 0.552887 0.563883 0.577300 0.590273 0.596213 0.596876 0.599572 0.600095 0.615075 0.626358 0.641585 0.662176 0.668273 0.670258 0.678574 0.684777 0.685935 0.699253 0.712683 0.721950 0.741535 0.769410 0.773064 0.786517 0.794033 0.812259 0.823519 0.828284 0.847849 0.860930 0.872988 0.880395 0.894469 0.902330 0.920063 0.937783 0.948110 0.954686 0.963499 0.981931 0.989293 0.991571 0.997760 1.026213 1.037877 1.041686 1.049274 1.057340 1.071777 1.080800 1.087199 1.102588 1.114482 1.135453 1.141336 1.157532 1.170453 1.198798 1.213590 1.221561 1.233456 1.247437 1.288384 1.301462 1.336928 1.345666 1.358060 1.381436 1.389152 1.421879 1.463742 1.522659 1.554942 1.595956 1.725772 1.760937 1.771222 22.214176 22.273772 22.446242 22.511347 22.527404 22.548143 22.561419 22.597355 22.608483 22.613621 22.623258 22.637348 22.654184 22.673695 22.706725 22.730411 22.741763 22.800740 31.327544 31.355378 31.447635 31.515568 41.445419 41.451607 41.522107 41.538350 41.566733 29.115709 29.117025 29.116700 29.116871 29.116889 22.047073 22.046821 22.043880 22.046602 15.955407 15.954052 15.953829 15.954030 15.952866 15.952763 15.952917 15.954160 15.954233 15.953948 15.956173 15.951712 15.955683 15.954031 15.953596 15.955997 15.955687 15.955841 2.473625 2.488927 2.463798 2.076209 2.745316 2.813315 1.744802 1.828924 1.591299 1.853035 1.760965 1.760203 1.706792 1.563117 1.664148 2.055609 1.498333 1.594090 1.832955 1.641806 1.601825 1.703036 1.862040 1.569433 1.810657 1.827605 1.624496 2.350533 1.635638 1.761198 2.029102 1.488274 1.706543 2.139733 1.854129 1.466595 1.223306 1.338991 2.161234 1.399874 1.307190 1.206077 0.904114 1.632363 1.188488 1.331013 0.994721 1.561813 1.255212 1.162372 1.446610 1.327136 1.757646 1.511481 1.205031 1.682845 1.516554 2.200188 1.986815 1.783408 1.316839 2.378768 2.298589 2.382889 2.424484 1.429760 2.584263 1.505577 1.610431 2.426752 2.324690 1.859995 1.746724 1.605747 1.914622 1.741921 1.788749 2.456268 2.527553 1.200185 1.851934 1.676679 2.995485 2.029611 1.659152 1.769319 1.859136 1.159937 1.190617 1.465146 1.608588 1.582575 1.258488 0.987491 1.420962 2.435802 1.644939 1.649136 1.700462 1.259149 1.958803 1.099882 2.450873 1.696778 1.443451 0.812617 1.890353 2.466425 1.865524 1.407109 1.218705 1.872474 1.177379 1.724978 1.286711 2.107150 1.551151 2.395985 1.274511 1.690229 1.172576 1.565420 1.921138 1.564227 1.320589 1.351498 1.376734 2.164216 2.198855 1.432523 1.888680 2.204635 1.729617 2.031428 1.433437 2.114166 2.266928 2.169564 1.560232 2.219439 1.335200 2.263786 2.158086 1.519402 2.336217 2.183409 2.034901 1.701774 1.595308 2.016159 2.059797 2.077340 2.456794 1.532613 2.513412 2.010860 2.281429 1.585304 2.101873 1.717989 2.520125 1.680019 2.490668 1.600814 2.391392 2.179843 2.370056 1.570618 2.503761 2.700081 2.124364 2.430649 2.492668 3.291346 2.008466 2.363001 2.934364 2.014926 2.616845 2.806818 2.073943 2.378007 2.615704 2.566519 2.479883 2.430480 2.325349 2.610535 2.439614 2.800886 2.354625 2.299062 2.679810 2.197212 2.336453 2.150732 2.300001 2.523779 2.553646 2.873573 2.697758 2.800831 2.898060 2.694524 2.674986 2.641756 2.776176 2.737578 2.794365 2.891659 2.748685 2.819257 2.522977 2.792312 2.972529 2.814415 2.531825 2.833087 2.886037 2.809847 2.920071 2.810798 2.968357 2.809153 2.799956 2.554337 2.933977 2.738966 2.880854 2.792308 2.990986 2.703077 2.715884 2.814996 2.834022 2.912472 3.848833 2.728894 3.629022 2.999965 3.298511 3.946269 4.050655 4.812557 4.812203 5.352181 5.450328 5.363981 57.414195 57.411567 57.413434 57.416447 57.413508 57.403772 57.413459 57.395867 57.391931 57.397295 57.405810 57.397177 57.387135 57.400352 57.399085 57.383872 57.391525 57.385428 80.066252 80.067198 80.091747 80.044168 105.850895 105.851514 105.841886 105.838873 105.837522 1.283097367796D+03 PT6854.700S 2018-04-19T01:12:24.000+02:00 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 O O O O O N N N N 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 -0.243580 -0.165942 -0.247058 -0.187739 -0.185347 0.051519 -0.426158 0.045365 0.029091 0.156023 0.194233 0.162997 0.368804 0.405169 -0.626403 0.237878 -0.589569 -0.811356 -0.836550 -0.826837 -0.441019 0.322942 0.204898 -0.276364 -0.519889 0.415517 -0.368312 0.251082 0.269123 0.244578 0.244897 0.245199 0.228251 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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 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 1.13240 0.85923 0.95738 0.90376 1.07744 1.08423 1.25321 0.25822 0.26914 0.45341 1.13276 0.85881 0.99235 0.93353 0.93071 1.30429 1.05063 0.21010 0.40998 0.36699 1.13272 0.85891 0.98115 0.94230 1.02400 1.18831 1.08734 0.25944 0.38245 0.41584 1.13276 0.85883 0.99107 0.92911 1.36185 0.87870 1.04474 0.44941 0.19051 0.37613 1.13276 0.85882 0.99140 0.92975 0.97278 1.26652 1.04598 0.23966 0.39739 0.37337 1.15989 0.83011 0.90042 0.79058 0.83563 1.14875 0.88113 -0.06665 0.21811 0.27554 1.15918 0.83098 0.83335 0.76041 0.92167 1.02791 1.13802 0.09300 0.21119 0.43467 1.15964 0.83050 0.89014 0.65294 0.93922 0.99408 0.97876 0.04132 0.17614 0.31390 1.15965 0.83048 0.89312 0.64600 0.98202 0.96252 0.96759 0.13315 0.09519 0.31515 1.17428 0.81385 0.75053 0.44843 0.93332 0.89381 0.81257 -0.09370 -0.13836 0.23580 1.17439 0.81379 0.77168 0.33134 0.74290 0.97778 0.83316 0.04367 -0.09114 0.19872 1.17434 0.81389 0.74882 0.40704 0.89615 0.91173 0.78524 -0.03509 -0.08279 0.24376 1.17440 0.81393 0.75316 0.41824 0.89898 0.90687 0.76946 -0.08589 -0.20725 0.21042 1.17443 0.81395 0.75585 0.42397 0.90809 0.90113 0.75464 -0.13210 -0.18736 0.21168 1.17435 0.81395 0.74697 0.57150 0.91032 0.93573 0.77568 0.20059 0.22337 0.25074 1.17438 0.81382 0.76652 0.35904 0.95115 0.73138 0.87141 -0.05186 -0.07189 0.20357 1.17431 0.81405 0.74564 0.56499 0.91897 0.93151 0.79313 0.14157 0.22689 0.25077 1.17416 0.81433 0.72039 0.72876 0.94228 0.86668 0.93293 0.25264 0.15535 0.21072 1.17419 0.81430 0.72193 0.74108 0.87297 0.93677 0.92301 0.15901 0.25147 0.22703 1.17418 0.81429 0.72243 0.73979 0.92385 0.88721 0.92308 0.22344 0.17990 0.22429 1.17430 0.81403 0.75993 0.54401 0.89707 0.93120 0.79431 0.05629 0.20973 0.23540 1.17438 0.81399 0.77057 0.31297 0.86364 0.92687 0.78587 -0.06188 -0.06978 0.17790 1.17428 0.81398 0.75556 0.36544 0.93166 0.77684 0.89344 -0.15452 -0.06369 0.24071 1.17432 0.81409 0.75162 0.56139 0.97243 0.88576 0.77511 0.10833 0.01519 0.23274 1.17436 0.81397 0.75571 0.61284 0.97069 0.92537 0.72552 0.16070 0.17294 0.18708 1.17433 0.81401 0.76386 0.36228 0.83663 0.89286 0.86213 -0.15250 -0.23127 0.23077 1.17441 0.81400 0.75759 0.57695 0.90515 0.97813 0.72306 0.07737 0.15387 0.20963 0.51596 0.23903 0.51208 0.22419 0.50642 0.24862 0.50640 0.24847 0.51009 0.24588 0.50793 0.26362 0.50792 0.26356 0.51211 0.25452 0.50723 0.26232 0.51179 0.25121 0.50725 0.26242 0.51157 0.25577 0.46230 0.18933 0.50559 0.18738 0.49634 0.16818 0.50508 0.20209 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 O O O O O N N N N 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 -0.248416 -0.190156 -0.272468 -0.213110 -0.208420 0.026497 -0.410377 0.023366 0.015126 0.169467 0.203701 0.136910 0.347675 0.375726 -0.603204 0.252482 -0.561811 -0.798238 -0.821758 -0.812458 -0.416274 0.305478 0.266308 -0.290968 -0.499174 0.446882 -0.370158 0.245012 0.263732 0.244968 0.245132 0.244025 0.228454 0.228525 0.233366 0.230453 0.237003 0.230327 0.232659 0.348366 0.307033 0.335480 0.292835 0.00000 4.90988445e+00 -4.95031209e-01 7.19031062e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.4797 -1.2582 0.0002 12.5430 -181.0818 -161.0756 -157.6879 5.4469 -0.0028 -0.0112 -14.4667 5.5395 8.9272 5.4469 -0.0028 -0.0112 696.0590 13.4479 0.1144 169.2867 -44.8384 -0.0445 -39.5326 -1.9310 0.0576 0.1161 -22637.1603 -3482.4359 -176.9409 861.6190 1.1322 -101.0507 -1.0334 0.4333 -0.8037 -4557.9937 -3553.9556 -569.0225 -0.6948 0.0275 -34.3006 0 -1288.8637454 8.725E-9 4.117E-5 -10.7556473,4.1184897,6.6371576,4.0496614,-0.0020913,-0.0083019 C01 [X(C18H16N4O5)] 4.9098844 -0.4950312 0.0000719 @ -0.000000555 0.000000506 0.000000609 0.000138507 0.000027757 -0.000012538 0.000159887 -0.000132714 0.000020087 -0.000011941 -0.000056847 0.000000007 0.000064455 0.000037671 0.000000557 -0.000030840 -0.000007265 0.000004487 0.000033568 0.000019785 0.000021663 -0.000309542 0.000107352 0.000017799 -0.000110295 0.000060600 0.000000757 0.000007280 0.000004072 -0.000003146 0.000004109 -0.000002437 -0.000000382 -0.000009526 0.000000352 0.000000637 -0.000004670 0.000002997 -0.000001880 -0.000004208 -0.000002984 0.000001374 -0.000004800 -0.000003957 -0.000000680 -0.000002110 -0.000007372 -0.000002504 0.000006346 -0.000000393 0.000002507 0.000005122 -0.000005675 0.000000592 0.000005417 -0.000004080 0.000001107 0.000001274 0.000006169 -0.000002702 0.000019145 0.000000829 0.000006054 -0.000012010 0.000001572 -0.000000574 0.000041177 -0.000015777 -0.000007888 -0.000006719 -0.000001461 0.000002868 -0.000031985 0.000029174 -0.000003415 0.000086809 -0.000058088 -0.000000351 -0.000025532 0.000015101 -0.000000055 -0.000001675 0.000005217 0.000000019 0.000002170 -0.000003664 -0.000000551 -0.000000953 0.000004137 -0.000005574 0.000002654 0.000004446 0.000002411 -0.000002766 0.000001636 0.000001698 -0.000002685 -0.000002848 0.000002714 -0.000002569 -0.000001162 -0.000004662 -0.000000625 0.000005991 0.000000547 -0.000002038 -0.000002624 0.000005374 0.000004211 -0.000004610 -0.000001056 -0.000004267 -0.000000665 -0.000001448 0.000000563 -0.000001302 0.000000236 -0.000009703 -0.000015520 -0.000043790 0.000005994 -0.000001158 -0.000001367 0.000002188 0.000000769 0.000001170 0.000001138 -0.000003531 -0.000000709 352.21639999999974 AuxInfo=1/0/N:19,20,18,27,24,15,17,25,21,13,14,12,26,10,22,23,11,16,6,7,9,8,4,5,2,3,1/E:(23,24)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1,25.1,26.1/rA:43OO1O1O1O1N2NNNC3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s1s10;s10;;s13;s10s13;s1s12;s11s14;s12;s13;s14;s6s16;s7;s8s22;s22;s23;s9s25;s24s26;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s7;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000298553 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H16N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.21639999999974 0 1 AuxInfo=1/0/N:19,20,18,27,24,15,17,25,21,13,14,12,26,10,22,23,11,16,6,7,9,8,4,5,2,3,1/E:(23,24)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1,25.1,26.1/rA:43OO1O1O1O1N2NNNC3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s1s10;s10;;s13;s10s13;s1s12;s11s14;s12;s13;s14;s6s16;s7;s8s22;s22;s23;s9s25;s24s26;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s7;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21278.inp" -scrdir="/scratch/" chk=000298553-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 000298553 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 16 16 16 16 16 14 14 14 14 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 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 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 (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| 0.000309 0.000043 0.004795 0.001198 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.295272e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2190.8868357440 302 712 302 96 96 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 43 43 43 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 0 352.21639999999974 AuxInfo=1/0/N:19,20,18,27,24,15,17,25,21,13,14,12,26,10,22,23,11,16,6,7,9,8,4,5,2,3,1/E:(23,24)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1,25.1,26.1/rA:43OO1O1O1O1N2NNNC3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s1s10;s10;;s13;s10s13;s1s12;s11s14;s12;s13;s14;s6s16;s7;s8s22;s22;s23;s9s25;s24s26;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s7;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.453951 0.000000 6.620535 2.279109 0.000000 8.865953 6.279793 7.175413 0.000000 9.765616 4.803691 6.318337 2.286276 0.000000 2.837400 5.618927 3.895345 6.957774 7.367846 0.000000 4.217988 4.236297 2.603580 6.383362 6.408798 1.383177 0.000000 7.167611 1.287454 1.318286 6.063648 5.033068 4.334012 2.950901 0.000000 8.703134 5.028468 6.105849 1.295066 1.293121 6.478659 5.686609 4.922007 0.000000 2.324695 10.019687 7.931528 11.157912 11.929821 4.658052 5.922036 8.748515 10.925320 0.000000 1.407272 9.800808 7.885285 10.165470 11.149089 4.206833 5.575252 8.513386 10.064156 1.424472 0.000000 2.335689 8.791744 6.633134 10.596732 11.119019 3.751335 4.858711 7.544106 10.211561 1.448632 2.307869 0.000000 4.192867 12.404092 10.357727 12.910397 13.944674 6.906037 8.236209 11.123684 12.851706 2.447612 2.796132 3.864164 0.000000 3.747388 12.195236 10.293392 12.026955 13.245837 6.583787 7.961845 10.907996 12.091728 2.844144 2.408477 4.258559 1.445275 0.000000 3.646357 11.394124 9.268188 12.512166 13.337591 6.077269 7.331853 10.130585 12.317861 1.419508 2.442204 2.647618 1.410046 2.476619 0.000000 1.424916 7.758386 5.725096 9.194951 9.768592 2.417083 3.643071 6.481193 8.831723 2.280242 2.252158 1.404164 4.648461 4.620401 3.689056 0.000000 2.501748 10.933556 9.121483 10.616561 11.834411 5.316439 6.699537 9.649972 10.676683 2.487783 1.399176 3.656495 2.482380 1.415613 2.872695 3.616502 0.000000 3.795859 8.858960 6.598824 11.506554 11.771151 4.548842 5.365923 7.690278 10.981253 2.642774 3.774588 1.506709 4.746642 5.457672 3.356953 2.606276 5.067436 0.000000 5.710741 13.854932 11.768160 14.406553 15.462723 8.401736 9.717271 12.580070 14.365842 3.839501 4.314727 5.175615 1.518670 2.564844 2.535285 6.099378 3.866693 5.807214 0.000000 5.032796 13.465100 11.647467 12.740050 14.143593 7.849651 9.232552 12.182430 12.939433 4.361023 3.802699 5.771816 2.566886 1.516919 3.861548 6.051839 2.533983 6.967596 2.961352 0.000000 2.464620 6.330654 4.297734 8.281786 8.609569 1.327235 2.292212 5.057446 7.770052 3.691154 3.610083 2.566504 6.080847 6.010987 5.080486 1.433023 4.910016 3.226113 7.524278 7.404355 0.000000 5.096404 3.702560 2.859283 5.036941 5.056300 2.389252 1.377731 2.544683 4.308935 7.045420 6.500237 6.104577 9.252502 8.812694 8.464903 4.802789 7.471171 6.717316 10.759129 9.969608 3.563156 0.000000 6.508207 2.376411 2.387899 4.792377 4.179875 3.727484 2.467054 1.460376 3.769277 8.366728 7.905234 7.325320 10.631943 10.239705 9.782051 6.094905 8.908497 7.756057 12.129217 11.412383 4.758984 1.445819 0.000000 4.956773 4.842279 4.288971 4.165093 4.809260 2.793076 2.440856 3.826762 3.775159 7.151698 6.340822 6.464113 9.136846 8.484492 8.548666 5.072198 7.084688 7.341883 10.655264 9.481686 4.118525 1.434430 2.466181 0.000000 7.526065 2.736791 3.644071 3.633019 2.768014 4.876187 3.751400 2.446974 2.476274 9.530203 8.933308 8.579525 11.707292 11.191863 10.949684 7.289594 9.817105 9.104278 13.219572 12.266430 6.022682 2.487142 1.412307 2.841787 0.000000 7.389465 4.135710 4.808574 2.369298 2.376294 5.041598 4.213924 3.734794 1.472734 9.560610 8.774565 8.787930 11.570521 10.894627 10.965618 7.421442 9.487363 9.520219 13.088862 11.836658 6.317945 2.836224 2.423379 2.433806 1.398984 0.000000 6.214823 5.020735 5.080287 2.774459 3.664073 4.184158 3.713383 4.288600 2.502462 8.464151 7.566127 7.836493 10.350871 9.596194 9.844413 6.438510 8.182180 8.732961 11.864233 10.479993 5.509371 2.460942 2.829255 1.391083 2.463559 1.425231 0.000000 4.515427 11.762781 9.565445 13.335486 14.033227 6.687111 7.851859 10.527977 13.065228 2.191165 3.445261 2.999396 2.171357 3.468041 1.095761 4.271001 3.968407 3.193564 2.731867 4.736716 5.561083 9.067653 10.318854 9.290780 11.551849 11.676332 10.623869 0.000000 2.801588 10.939180 9.287785 10.006145 11.388365 5.399647 6.757219 9.673455 10.183646 3.475850 2.176518 4.478415 3.481637 2.191516 3.966235 4.137935 1.093602 5.950978 4.754236 2.756068 5.259871 7.343417 8.788753 6.755490 9.565588 9.088459 7.725288 5.061971 0.000000 4.237846 8.466701 6.209739 11.436184 11.575298 4.562614 5.215346 7.341430 10.845679 3.369303 4.384740 2.176557 5.474056 6.147400 4.110805 2.969093 5.695256 1.105946 6.520015 7.648236 3.276229 6.571479 7.512895 7.305989 8.879587 9.381676 8.684031 3.926031 6.525572 0.000000 4.238500 8.471621 6.214274 11.439713 11.579440 4.565992 5.219545 7.346122 10.849553 3.367564 4.383854 2.176513 5.470973 6.145019 4.107762 2.970766 5.693848 1.105963 6.516368 7.645666 3.279762 6.575512 7.517308 7.309416 8.883907 9.385595 8.687493 3.922385 6.524625 1.782880 0.000000 4.476002 9.935233 7.667030 12.550926 12.862870 5.598724 6.461863 8.779433 12.055940 2.766862 4.118571 2.158281 4.382693 5.348191 2.980289 3.485756 5.248895 1.102350 5.208692 6.807830 4.287518 7.807090 8.858135 8.386841 10.203956 10.599311 9.776569 2.483445 6.239370 1.778994 1.778986 0.000000 6.218606 14.425588 12.369203 14.763556 15.891024 8.942812 10.270879 13.148758 14.772499 4.496095 4.830552 5.845108 2.184802 2.885711 3.277577 6.699538 4.224166 6.517389 1.106890 2.920496 8.120161 11.270687 12.653765 11.103346 13.709125 13.526945 12.275730 3.507924 4.997041 7.328624 7.105883 5.937417 0.000000 6.218411 14.424787 12.368512 14.763754 15.890902 8.942367 10.270296 13.148084 14.772490 4.495342 4.830446 5.844068 2.184763 2.886655 3.276633 6.698843 4.224750 6.515953 1.106907 2.922640 8.119412 11.270307 12.653283 11.103268 13.708771 13.526826 12.275767 3.506450 4.997942 7.108239 7.324136 5.934980 1.775523 0.000000 6.168962 13.993539 11.836002 14.997141 15.921800 8.701122 9.957985 12.737769 14.872088 4.043808 4.831750 5.205906 2.175772 3.486822 2.626953 6.315685 4.657045 5.549626 1.102887 4.054925 7.698828 11.086889 12.408979 11.118388 13.569578 13.546200 12.382008 2.356133 5.631981 6.241036 6.236706 4.781332 1.784412 1.784392 0.000000 5.707974 14.112524 12.271444 13.424977 14.830173 8.512575 9.889229 12.830862 13.628303 4.874340 4.455887 6.291029 2.886891 2.181438 4.218618 6.661444 3.275205 7.402417 2.920525 1.106964 8.025665 10.646629 12.083408 10.176343 12.948011 12.527136 11.175247 4.976428 3.529797 8.185075 7.986300 7.157835 2.466474 3.041797 3.983099 0.000000 5.042152 13.317826 11.628210 12.099552 13.628393 7.755823 9.123506 12.049394 12.393103 4.877178 4.017307 6.200519 3.488803 2.175795 4.651486 6.236995 2.623709 7.519948 4.054732 1.102545 7.495515 9.722723 11.167549 9.089153 11.915974 11.372770 9.981999 5.617270 2.381270 8.167808 8.166183 7.499077 3.983601 3.984665 5.141454 1.785371 0.000000 5.709780 14.114740 12.273538 13.428377 14.833321 8.514708 9.891373 12.833134 13.631515 4.874507 4.457133 6.291450 2.885250 2.181487 4.217589 6.662705 3.276815 7.402336 2.916940 1.106932 8.027209 10.649164 12.085933 10.179236 12.950782 12.530169 11.178365 4.974819 3.532318 7.989772 8.182337 7.156479 3.034812 2.465062 3.980223 1.774860 1.785416 0.000000 3.433234 6.047348 3.845412 8.869445 8.933135 2.136272 2.537615 4.835205 8.221371 4.156100 4.399914 2.798696 6.603265 6.740039 5.444756 2.150354 5.765774 2.897143 7.965275 8.192640 1.105266 3.914270 4.865711 4.770342 6.230185 6.749181 6.134686 5.722961 6.229258 2.755825 2.760633 3.999117 8.600717 8.599662 7.992978 8.774660 8.383719 8.775834 0.000000 4.851973 3.771288 1.768951 7.050026 6.764351 2.156896 1.043930 2.517752 6.212085 6.252884 6.128495 5.026668 8.653794 8.536889 7.622915 4.005955 7.353279 5.235530 10.091156 9.880684 2.573045 2.053815 2.601244 3.355707 4.006494 4.759533 4.512923 8.010974 7.527957 4.971116 4.976024 6.335157 10.680526 10.679639 10.223830 10.513131 9.861782 10.514915 2.345448 0.000000 4.046740 5.806309 4.941215 4.844468 5.789824 2.408354 2.640831 4.701104 4.671802 6.317245 5.393629 5.790779 8.179922 7.458475 7.684792 4.387131 6.049881 6.829952 9.694442 8.414143 3.688140 2.163973 3.444418 1.091743 3.933173 3.437765 2.172546 8.491385 5.677958 6.888952 6.891852 7.822749 10.120839 10.120888 10.211060 9.115001 8.002155 9.117937 4.536810 3.673761 0.000000 8.561217 2.381171 3.954428 3.984724 2.448766 5.851371 4.638040 2.641236 2.700336 10.507907 9.967671 9.496420 12.727814 12.250137 11.926303 8.246617 10.883603 9.918667 14.235107 13.344358 6.929997 3.476002 2.175210 3.934677 1.092894 2.173361 3.456963 12.486536 10.651166 9.643083 9.647577 11.021010 14.735659 14.735236 14.551642 14.022004 13.005134 14.024751 7.023081 4.713619 5.026056 0.000000 6.478151 6.078303 6.159743 2.426716 3.982165 4.845774 4.609459 5.380376 2.697716 8.788050 7.753450 8.323434 10.487356 9.602948 10.121980 6.920375 8.191403 9.347949 11.981195 10.347136 6.164191 3.460308 3.921703 2.171872 3.439121 2.175881 1.092987 10.975025 7.602257 9.359618 9.362722 10.352650 12.342184 12.342426 12.583168 11.040708 9.747533 11.044029 6.905952 5.485991 2.534164 4.341304 0.000000 C18H16N4O5 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 0 352.21639999999974 AuxInfo=1/0/N:19,20,18,27,24,15,17,25,21,13,14,12,26,10,22,23,11,16,6,7,9,8,4,5,2,3,1/E:(23,24)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,23.1,24.1,25.1,26.1/rA:43OO1O1O1O1N2NNNC3C3C3C3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;;s1s10;s10;;s13;s10s13;s1s12;s11s14;s12;s13;s14;s6s16;s7;s8s22;s22;s23;s9s25;s24s26;s15;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s7;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3976527 0.0611958 0.0530874 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= 18915 NPrTT= 98518 LenC2= 13584 LenP2D= 41909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.29D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 43 MxSgA2= 43. 1 Closed 1 0 1 -1288.17584008488 -1288.30803410742 -0.132194022547 -1281.51154321718 6.796490890242 -1288.33485098545 -6.823307768274 -1288.17861651777 0.156234467688 -1288.81866574213 -0.640049224360 -1288.83726859346 -0.018602851333 -1288.84259629609 -0.005327702634 -1288.86137021202 -0.018773915925 -1288.86267404286 -0.001303830838 -1288.86321102575 -0.000536982890 -1288.86359373556 -0.000382709817 -1288.86368745108 -0.000093715517 -1288.86372488653 -0.000037435452 -1288.86372906443 -0.000004177898 -1288.86373466183 -0.000005597401 -1288.86374258943 -0.000007927600 -1288.86372217955 0.000020409883 -1288.86374309723 -0.000020917680 -1288.86374506036 -0.000001963137 -1288.86374508970 -0.000000029340 -1288.86374509867 -0.000000008965 -1288.86374509946 -0.000000000791 -1288.86374509965 -0.000000000194 -1288.86374509965 0.000000000002 -1288.86374509965 0.000000000002 -1288.86374510 26 1.283097382059e+03 -7.389658520686e+03 2.626810557783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 939524096 MDV= 939335875 LenX= 939335875 LenY= 939244230 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523360 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= 590000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 5.21D+03 5.04D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 2.17D+03 1.09D+01. 129 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 7.98D+00 2.46D-01. 129 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 4.99D-03 6.24D-03. 108 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 1.02D-06 1.04D-04. 30 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 1.15D-10 1.11D-06. 2 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 2.80D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 656 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 393.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 762.616 5.884 313.799 0.016 -0.004 104.398 1668.577 22.108 769.219 0.085 -0.002 163.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5076.400S 2018-04-19T01:33:52.000+02:00 -18.83898 -18.81147 -18.81065 -18.79741 -18.79705 -14.22230 -14.20925 -14.09487 -14.06733 -10.00799 -9.99736 -9.98679 -9.98311 -9.97852 -9.97612 -9.95830 -9.95257 -9.94931 -9.94303 -9.93829 -9.93460 -9.93321 -9.92645 -9.92553 -9.92464 -9.90889 -9.90793 -1.11695 -1.10598 -1.02992 -0.97754 -0.95930 -0.95068 -0.85376 -0.81435 -0.80527 -0.77452 -0.76778 -0.73763 -0.72289 -0.71051 -0.67762 -0.67116 -0.66015 -0.64218 -0.63744 -0.61350 -0.58069 -0.56399 -0.55763 -0.54837 -0.52741 -0.51842 -0.50355 -0.49455 -0.48063 -0.47848 -0.47254 -0.47020 -0.46688 -0.44570 -0.44123 -0.43520 -0.43002 -0.42429 -0.42201 -0.41764 -0.41408 -0.41379 -0.40116 -0.39911 -0.38762 -0.38524 -0.36958 -0.36474 -0.36007 -0.35870 -0.35848 -0.35583 -0.33777 -0.32931 -0.32093 -0.31181 -0.30000 -0.28394 -0.28083 -0.27666 -0.27147 -0.26405 -0.26329 -0.25526 -0.24615 -0.24050 -0.23628 -0.22380 -0.20058 -0.15027 -0.13777 -0.10611 -0.06441 -0.04878 -0.04169 -0.03194 0.01792 0.02928 0.04100 0.05123 0.06265 0.06708 0.07197 0.07470 0.08069 0.09079 0.09439 0.09756 0.10751 0.11043 0.11612 0.12361 0.12922 0.12949 0.13590 0.13749 0.13918 0.14603 0.14800 0.15414 0.15751 0.16103 0.16362 0.16843 0.18303 0.18318 0.19198 0.19574 0.20636 0.20929 0.21500 0.22348 0.22966 0.23044 0.23647 0.23666 0.23743 0.25572 0.25782 0.26800 0.26878 0.27072 0.27633 0.27949 0.28314 0.28450 0.29872 0.30224 0.30589 0.30695 0.31565 0.31949 0.32808 0.33893 0.34095 0.34374 0.34867 0.35438 0.35556 0.35892 0.36550 0.36576 0.36868 0.37674 0.37813 0.37989 0.38254 0.38385 0.38974 0.38992 0.40145 0.40820 0.43118 0.43543 0.43826 0.43993 0.44941 0.45431 0.45989 0.46728 0.47309 0.48559 0.48606 0.49449 0.49821 0.50585 0.52169 0.52304 0.52658 0.54133 0.54894 0.55289 0.56388 0.57730 0.59027 0.59621 0.59688 0.59957 0.60010 0.61508 0.62636 0.64158 0.66217 0.66827 0.67026 0.67857 0.68477 0.68593 0.69925 0.71269 0.72195 0.74153 0.76941 0.77307 0.78651 0.79403 0.81226 0.82352 0.82828 0.84785 0.86093 0.87299 0.88040 0.89447 0.90233 0.92006 0.93778 0.94811 0.95469 0.96350 0.98193 0.98929 0.99157 0.99776 1.02621 1.03788 1.04169 1.04927 1.05734 1.07177 1.08080 1.08720 1.10258 1.11448 1.13545 1.14134 1.15753 1.17045 1.19880 1.21359 1.22156 1.23345 1.24744 1.28838 1.30145 1.33692 1.34566 1.35806 1.38144 1.38915 1.42188 1.46374 1.52266 1.55494 1.59595 1.72577 1.76094 1.77122 22.21418 22.27377 22.44624 22.51135 22.52740 22.54814 22.56142 22.59736 22.60848 22.61362 22.62326 22.63735 22.65418 22.67370 22.70673 22.73041 22.74176 22.80074 31.32754 31.35538 31.44763 31.51557 41.44542 41.45161 41.52211 41.53835 41.56673 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 O O O O O N N N N 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 -0.248415 -0.190155 -0.272465 -0.213112 -0.208420 0.026498 -0.410389 0.023361 0.015131 0.169516 0.203656 0.136909 0.347715 0.375648 -0.603197 0.252492 -0.561781 -0.798242 -0.821751 -0.812449 -0.416271 0.305493 0.266305 -0.290967 -0.499186 0.446858 -0.370137 0.245010 0.263728 0.244966 0.245130 0.244023 0.228450 0.228520 0.233368 0.230454 0.237002 0.230328 0.232656 0.348367 0.307038 0.335486 0.292828 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 O O O N N N N C C C C C C C C C C C C C C C C C C -0.248415 -0.190155 -0.272465 -0.213112 -0.208420 0.026498 -0.062022 0.023361 0.015131 0.169516 0.203656 0.136909 0.347715 0.375648 -0.358187 0.252492 -0.298053 -0.064124 -0.131413 -0.114665 -0.183615 0.305493 0.266305 0.016071 -0.163700 0.446858 -0.077309 0.00000 4.90309494e+00 5.58060480e-01 -5.76632381e-04 7.62616420e+02 5.88371956e+00 3.13798982e+02 1.60075574e-02 -3.59016552e-03 1.04398073e+02 -98.1879 -4.7596 -1.1893 -0.0010 -0.0008 0.0006 3.6410 18.4259 23.6233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -98.1851 18.4042 23.5725 25.5480 53.8416 63.6270 75.3222 99.2700 99.5893 103.2544 121.1461 142.1210 159.3670 164.6067 178.9260 187.4637 204.2633 216.0242 257.7199 287.4904 289.5630 301.9870 314.0500 339.0669 359.8440 362.4697 366.1550 393.2225 415.8202 435.2263 442.2569 456.5837 470.8499 503.5783 514.2800 529.6416 593.1992 616.3148 623.8545 631.0078 649.1163 660.8836 666.5749 674.3845 704.9182 721.8476 726.5715 751.1612 751.3834 761.8160 774.8683 834.6178 837.3057 865.5584 869.9163 877.4157 881.4224 904.0696 927.9430 962.1299 996.7538 1002.4187 1013.1202 1025.5807 1030.0432 1032.7723 1034.1846 1051.9907 1052.7828 1091.5404 1098.5591 1121.1757 1138.1310 1165.0538 1173.0391 1210.4145 1213.6651 1231.0492 1251.4068 1294.5875 1300.6287 1318.6944 1337.7884 1353.6999 1366.5087 1387.8750 1395.8395 1402.6451 1406.3447 1409.7505 1437.2395 1449.4043 1455.8373 1459.8778 1471.5392 1473.9523 1474.6548 1477.2554 1483.3980 1494.3823 1510.8001 1521.1332 1575.6031 1582.3682 1614.4716 1622.4568 1633.3701 2972.0238 2972.7227 2982.2792 3020.1946 3043.7175 3046.1924 3057.0917 3086.3252 3090.5855 3094.0791 3131.8711 3161.7436 3179.7449 3184.9207 3188.6716 3197.9147 1.0184 4.8111 6.1579 6.6989 8.6454 9.2105 10.4918 7.4619 1.7576 1.4317 4.9828 8.6643 1.9660 2.7192 8.7853 2.4404 3.1152 3.0105 3.3505 6.6438 5.4101 2.9211 6.9260 5.5624 10.3293 4.9321 4.0363 8.1527 3.4709 7.3518 3.7109 4.0577 6.2222 8.3620 3.6967 4.2193 4.3893 4.8693 6.4627 5.1805 7.9891 4.4627 7.4055 7.8355 7.8341 5.0661 5.3268 10.0571 3.7099 5.9825 6.2515 4.3092 1.1608 1.3931 1.3786 1.4310 4.8239 4.1285 1.4711 1.4085 1.4780 1.6565 1.3136 2.7609 1.4447 3.0166 1.4733 2.1116 1.6325 3.8641 4.1012 2.5428 1.3500 8.8925 3.6644 4.9847 3.1478 1.8476 1.3227 2.1125 3.3253 1.9304 4.5226 6.1262 7.6515 3.6323 1.2293 1.9282 1.5478 1.6259 2.2794 5.6221 2.1857 1.0466 1.1586 1.0446 1.0449 2.9495 1.1405 2.1579 3.7342 5.4708 5.9984 6.9502 6.0555 6.7840 7.4052 1.0377 1.0386 1.0384 1.0873 1.0969 1.0968 1.0980 1.0983 1.0980 1.0972 1.0919 1.0930 1.0890 1.0799 1.0916 1.0970 0.0058 0.0010 0.0020 0.0026 0.0148 0.0220 0.0351 0.0433 0.0103 0.0090 0.0431 0.1031 0.0294 0.0434 0.1657 0.0505 0.0766 0.0828 0.1311 0.3235 0.2673 0.1570 0.4025 0.3768 0.7880 0.3818 0.3188 0.7427 0.3536 0.8205 0.4276 0.4984 0.8128 1.2494 0.5761 0.6974 0.9100 1.0897 1.4819 1.2153 1.9833 1.1484 1.9387 2.0996 2.2936 1.5553 1.6568 3.3434 1.2341 2.0457 2.2115 1.7686 0.4795 0.6149 0.6147 0.6491 2.2081 1.9881 0.7463 0.7682 0.8652 0.9807 0.7944 1.7109 0.9031 1.8957 0.9284 1.3769 1.0661 2.7125 2.9162 1.8832 1.0303 7.1116 2.9708 4.3028 2.7319 1.6497 1.2204 2.0860 3.3143 1.9779 4.7688 6.6144 8.4182 4.1222 1.4112 2.2351 1.8036 1.9038 2.7742 6.9587 2.7293 1.3143 1.4782 1.3372 1.3388 3.7923 1.4786 2.8393 5.0218 7.4582 8.7736 10.2533 9.2996 10.5216 11.6401 5.4005 5.4077 5.4417 5.8435 5.9871 5.9966 6.0460 6.1641 6.1790 6.1889 6.3102 6.4376 6.4873 6.4541 6.5394 6.6099 0.2886 0.5994 0.1374 0.2565 0.7491 2.2797 0.6071 1.2427 1.7123 1.5264 0.0215 0.8689 0.0372 5.5151 1.5535 2.3599 0.5463 0.7133 9.0339 0.2113 8.2935 2.7323 3.4006 4.0218 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