Gaussian 09 GINC-KIMIK2034 CBGUSER 000227091 EM64L-G09RevD.01 8-Jan-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 336.21699999999976 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,11,12,9,10,19,20,15,16,14,13,17,18,7,8,6,5,3,4,1,2/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1/rA:50O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5s9;s6;s6s11;s5;s6;s7s14;s8s13;s1s13s15;s2s14s16;s3s7;s4s8;s19;s20;s21;s22;s23;s24;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27881.inp" -scrdir="/scratch/" chk=000227091.chk nprocshared=4 mem=7500MB #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 000227091 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R50 R51 R52 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 18 19 20 9 10 13 11 12 14 15 19 35 16 20 36 10 27 28 29 30 12 31 32 33 34 16 17 15 18 17 18 21 22 23 37 38 24 39 40 25 41 42 26 43 44 45 46 47 48 49 50 1.2296 1.2297 1.2284 1.2284 1.459 1.4592 1.3714 1.4589 1.4591 1.3715 1.3658 1.3882 1.0177 1.3659 1.3882 1.0177 1.492 1.0799 1.0798 1.0798 1.0809 1.4919 1.0798 1.0799 1.081 1.0798 1.3414 1.4857 1.3415 1.4857 1.4906 1.4906 1.5195 1.5194 1.526 1.0967 1.0965 1.526 1.0965 1.0967 1.5199 1.0966 1.0966 1.5198 1.0965 1.0966 1.0946 1.0945 1.0946 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 9 10 11 12 15 15 19 16 16 20 5 5 10 10 27 5 5 9 9 29 6 6 12 12 31 6 6 11 11 33 5 5 16 6 6 15 7 7 14 8 8 13 1 1 13 2 2 14 3 3 7 4 4 8 19 19 19 23 23 37 20 20 20 24 24 39 21 21 21 25 25 41 22 22 22 26 26 43 23 23 23 45 45 46 24 24 24 48 48 49 5 5 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 13 13 14 14 19 35 35 20 36 36 27 28 27 28 28 29 30 29 30 30 31 32 31 32 32 33 34 33 34 34 16 17 17 15 18 18 14 17 17 13 18 18 13 15 15 14 16 16 7 21 21 8 22 22 23 37 38 37 38 38 24 39 40 39 40 40 25 41 42 41 42 42 26 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.3159 117.3074 117.3101 117.302 123.6182 116.1801 115.8705 123.617 116.1689 115.8712 119.8443 113.1843 115.573 118.5234 117.6042 113.1138 117.6664 118.5335 117.582 117.5016 113.1887 119.8566 118.5212 115.5703 117.5973 117.6743 113.1214 117.5698 118.542 117.4968 123.8393 113.8532 122.3075 123.832 113.8597 122.3083 123.7395 117.0132 119.2473 123.744 117.0048 119.2513 121.1295 120.4286 118.4419 121.1388 120.4175 118.4437 125.667 123.0343 111.2986 125.6651 123.0362 111.2987 112.4852 108.1679 108.254 109.8225 110.048 107.9345 112.4876 108.0971 108.321 110.0372 109.8357 107.9335 111.5313 109.9644 109.9017 109.1856 109.339 106.7988 111.5311 109.9103 109.957 109.3378 109.1863 106.7982 110.9934 110.2722 111.0038 108.0821 108.3133 108.0695 110.9908 110.2707 111.0026 108.0798 108.3127 108.0781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 13 9 9 10 10 14 14 14 14 11 11 12 12 19 19 35 35 15 15 35 35 20 20 36 36 16 16 36 36 27 27 28 28 31 31 32 32 5 5 17 17 5 5 16 16 6 6 18 18 6 6 15 15 7 7 14 14 8 8 13 13 3 3 3 7 7 7 4 4 4 8 8 8 19 19 19 37 37 37 38 38 38 20 20 20 39 39 39 40 40 40 21 21 21 41 41 41 42 42 42 22 22 22 43 43 43 44 44 44 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 9 9 10 10 13 13 13 13 11 11 12 12 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 28 29 30 16 17 16 17 31 32 33 34 15 18 15 18 14 17 14 17 3 21 3 21 13 18 13 18 4 22 4 22 29 30 29 30 33 34 33 34 8 18 8 18 1 15 1 15 7 17 7 17 2 16 2 16 1 13 1 13 2 14 2 14 23 37 38 23 37 38 24 39 40 24 39 40 25 41 42 25 41 42 25 41 42 26 43 44 26 43 44 26 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 -4.128 141.649 -141.5915 0.6554 -49.7438 130.258 -119.9996 60.0021 -141.6574 4.1328 -0.6701 141.5899 49.7517 -130.2297 120.0043 -59.9772 -119.997 59.9609 35.6104 -144.4318 -0.0009 -179.9144 -155.6767 24.4098 120.0004 -59.9915 -35.5757 144.4323 -0.0013 -179.9146 155.6408 -24.2725 147.7383 -3.5491 0.0955 -151.1918 151.1702 -0.098 3.5507 -147.7175 0.0013 179.9931 179.9994 -0.0088 0.0768 -179.9666 -179.9215 0.0351 -0.0174 -179.9744 179.9625 0.0055 0.0705 -179.9973 -179.9113 0.0209 -0.0357 -179.9927 179.9241 -0.0328 -0.094 179.9733 179.9136 -0.0191 0.0875 121.5604 -121.7283 -179.9963 -58.5235 58.1879 0.0831 121.7787 -121.5132 179.9991 -58.3053 58.4028 178.6575 57.3793 -59.9132 58.1327 -63.1455 179.562 -60.5513 178.1705 60.878 178.6561 -59.9104 57.3822 58.0705 179.504 -63.2035 -60.6139 60.8196 178.1122 60.1795 179.9241 -60.3403 -178.0904 -58.3458 61.3898 -61.5759 58.1687 177.9043 60.1954 179.9344 -60.3211 -61.5699 58.1691 177.9136 -178.0835 -58.3445 61.4 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 16748 LenP2D= 51086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.48D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00276 0.00363 0.00422 0.00433 0.00484 0.00504 0.00546 0.00932 0.01127 0.01529 0.01851 0.01889 0.01960 0.02037 0.02053 0.02083 0.02087 0.02200 0.02350 0.02421 0.02512 0.02522 0.03051 0.03340 0.03581 0.03600 0.03648 0.03650 0.03681 0.03734 0.04051 0.04139 0.04239 0.04499 0.04907 0.04917 0.05118 0.05457 0.05490 0.05560 0.05562 0.05608 0.05610 0.05759 0.06904 0.07067 0.08317 0.08332 0.09271 0.09346 0.10576 0.10676 0.12170 0.12178 0.12263 0.12342 0.12400 0.12576 0.12903 0.12978 0.15227 0.15250 0.15981 0.16000 0.16000 0.16003 0.16004 0.16014 0.16042 0.16508 0.18093 0.19638 0.21654 0.21911 0.22051 0.22091 0.22594 0.22688 0.23092 0.24189 0.24632 0.24839 0.24950 0.25004 0.25036 0.25058 0.25117 0.25370 0.26984 0.29744 0.29847 0.30322 0.30386 0.30451 0.30747 0.30861 0.31205 0.31906 0.32164 0.33076 0.33324 0.33464 0.33874 0.34049 0.34056 0.34063 0.34067 0.34086 0.34106 0.34135 0.34154 0.34277 0.34279 0.34285 0.34295 0.34307 0.34368 0.35794 0.35880 0.35895 0.35951 0.36011 0.36017 0.36019 0.36030 0.36214 0.38308 0.44674 0.44897 0.45242 0.45944 0.47726 0.49306 0.51013 0.51876 0.52802 0.54222 0.70714 0.76367 0.85807 0.90132 0.91316 0.91833 RFO step: Lambda=-1.55186531D-07. 1 2 3 0.00152883 0.00000162 0.00000000 0.00000278 0.00000261 0.00000261 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 R50 R51 R52 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.43195 2.43196 2.39885 2.39899 2.77481 2.75743 2.55202 2.77494 2.75760 2.55216 2.70725 2.63709 1.94102 2.70723 2.63701 1.94103 2.91927 2.06588 2.07211 2.06977 2.06802 2.91917 2.07209 2.06589 2.06801 2.06976 2.64759 2.88168 2.64757 2.88161 2.73879 2.73873 2.89506 2.89476 2.92417 2.09252 2.09581 2.92467 2.09565 2.09246 2.91488 2.09445 2.08866 2.91491 2.09446 2.08871 2.09094 2.08846 2.09102 2.09100 2.08846 2.09093 2.54171 2.42362 2.54084 2.42295 2.18105 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0.00026 0.00020 0.00020 -0.00054 -0.00056 -0.00055 -0.00055 -0.00057 -0.00056 -0.00052 -0.00054 -0.00052 0.00057 0.00056 0.00054 0.00062 0.00062 0.00060 0.00071 0.00071 0.00069 2.43195 2.43198 2.39872 2.39880 2.77474 2.75749 2.55214 2.77486 2.75763 2.55229 2.70736 2.63746 1.94106 2.70733 2.63740 1.94107 2.91926 2.06589 2.07215 2.06977 2.06803 2.91919 2.07213 2.06589 2.06801 2.06976 2.64759 2.88148 2.64757 2.88147 2.73889 2.73882 2.89502 2.89481 2.92424 2.09253 2.09577 2.92461 2.09565 2.09247 2.91493 2.09445 2.08868 2.91495 2.09446 2.08871 2.09094 2.08847 2.09102 2.09100 2.08847 2.09093 2.54209 2.42321 2.54131 2.42258 2.18084 1.97011 2.02641 2.18078 1.97001 2.02657 2.02946 2.01765 2.07437 2.07205 2.03147 2.03221 2.04088 2.09065 2.06897 2.00575 2.01756 2.02941 2.07210 2.07444 2.03145 2.04088 2.03211 2.06900 2.09067 2.00576 2.20350 1.98989 2.08446 2.20344 1.98991 2.08447 2.17910 1.98856 2.11224 2.17914 1.98853 2.11223 2.08888 2.11378 2.08047 2.08894 2.11370 2.08049 2.14724 2.13389 2.00205 2.14724 2.13348 2.00245 1.96075 1.93851 1.87161 1.92534 1.89731 1.86661 1.96033 1.87158 1.93908 1.89693 1.92524 1.86700 1.95908 1.90757 1.88811 1.91670 1.92806 1.86150 1.95899 1.90764 1.88798 1.91675 1.92791 1.86179 1.93698 1.93908 1.94501 1.88037 1.87934 1.88026 1.94498 1.93911 1.93686 1.88029 1.87937 1.88044 -0.53989 1.93585 -1.80255 0.66365 -0.62995 2.62391 -2.70207 0.55178 -1.93792 0.53759 -0.66159 1.80447 0.63222 -2.62200 2.70101 -0.55320 -1.10749 2.12081 2.53397 -0.52090 0.25467 -2.89100 2.88213 -0.26353 1.10626 -2.12190 -2.53516 0.51987 -0.25408 2.89207 -2.88153 0.26462 2.63487 0.02089 -0.01315 -2.62714 2.62724 0.01313 -0.02096 -2.63507 0.14414 -2.90511 -3.11522 0.11871 -0.23146 2.92129 3.01405 -0.11639 -0.14394 2.90515 3.11580 -0.11830 0.23172 -2.92107 -3.01413 0.11627 0.04638 -3.10654 -3.01219 0.11809 -0.04687 3.10608 3.01184 -0.11839 0.75922 2.92508 -1.32434 -2.37834 -0.21247 1.82129 -0.76804 1.31479 -2.93389 2.36904 -1.83132 0.20319 -3.03029 1.12193 -0.89849 1.07975 -1.05123 -3.07164 -0.96180 -3.09277 1.16999 3.03076 -1.12141 0.89932 0.96282 3.09383 -1.16863 -1.07891 1.05210 3.07283 1.05162 -3.13980 -1.04279 -3.10579 -1.01403 1.08298 -1.05730 1.03446 3.13147 1.04318 3.14022 -1.05118 -1.08264 1.01440 3.10619 -3.13143 -1.03438 1.05740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000019 0.006584 0.001529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.718997e-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 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 18 19 20 9 10 13 11 12 14 15 19 35 16 20 36 10 27 28 29 30 12 31 32 33 34 16 17 15 18 17 18 21 22 23 37 38 24 39 40 25 41 42 26 43 44 45 46 47 48 49 50 1.2869 1.2869 1.2694 1.2695 1.4684 1.4592 1.3505 1.4684 1.4593 1.3505 1.4326 1.3955 1.0271 1.4326 1.3954 1.0272 1.5448 1.0932 1.0965 1.0953 1.0943 1.5448 1.0965 1.0932 1.0943 1.0953 1.401 1.5249 1.401 1.5249 1.4493 1.4493 1.532 1.5318 1.5474 1.1073 1.1091 1.5477 1.109 1.1073 1.5425 1.1083 1.1053 1.5425 1.1083 1.1053 1.1065 1.1052 1.1065 1.1065 1.1052 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 A88 A89 A90 9 10 11 12 15 15 19 16 16 20 5 5 10 10 27 5 5 9 9 29 6 6 12 12 31 6 6 11 11 33 5 5 16 6 6 15 7 7 14 8 8 13 1 1 13 2 2 14 3 3 7 4 4 8 19 19 19 23 23 37 20 20 20 24 24 39 21 21 21 25 25 41 22 22 22 26 26 43 23 23 23 45 45 46 24 24 24 48 48 49 5 5 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 13 13 14 14 19 35 35 20 36 36 27 28 27 28 28 29 30 29 30 30 31 32 31 32 32 33 34 33 34 34 16 17 17 15 18 18 14 17 17 13 18 18 13 15 15 14 16 16 7 21 21 8 22 22 23 37 38 37 38 38 24 39 40 39 40 40 25 41 42 41 42 42 26 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 145.6293 138.863 145.5796 138.8247 124.9647 112.8858 116.1116 124.9583 112.8788 116.1272 116.2769 115.601 118.8394 118.7189 116.4073 116.4337 116.9378 119.7835 118.5425 114.922 115.6001 116.2791 118.7188 118.839 116.4057 116.9404 116.4293 118.5435 119.7809 114.9231 126.2587 114.0046 119.4294 126.258 114.0018 119.4317 124.8624 113.9319 121.0168 124.865 113.9299 121.017 119.6798 121.1117 119.2055 119.6807 121.1099 119.2063 123.0287 122.2619 114.709 123.0303 122.2268 114.7425 112.3522 111.062 107.2324 110.3156 108.7133 106.9413 112.3185 107.2294 111.1074 108.6823 110.309 106.9718 112.247 109.2955 108.1791 109.8204 110.4752 106.651 112.2406 109.3014 108.1667 109.8236 110.4623 106.6753 110.9819 111.1024 111.4402 107.737 107.678 107.7303 111.4391 111.1042 110.972 107.7326 107.6801 107.7423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 13 9 9 10 10 14 14 14 14 11 11 12 12 19 19 35 35 15 15 35 35 20 20 36 36 16 16 36 36 27 27 28 28 31 31 32 32 5 5 17 17 5 5 16 16 6 6 18 18 6 6 15 15 7 7 14 14 8 8 13 13 3 3 3 7 7 7 4 4 4 8 8 8 19 19 19 37 37 37 38 38 38 20 20 20 39 39 39 40 40 40 21 21 21 41 41 41 42 42 42 22 22 22 43 43 43 44 44 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 9 9 10 10 13 13 13 13 11 11 12 12 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 28 29 30 16 17 16 17 31 32 33 34 15 18 15 18 14 17 14 17 3 21 3 21 13 18 13 18 4 22 4 22 29 30 29 30 33 34 33 34 8 18 8 18 1 15 1 15 7 17 7 17 2 16 2 16 1 13 1 13 2 14 2 14 23 37 38 23 37 38 24 39 40 24 39 40 25 41 42 25 41 42 25 41 42 26 43 44 26 43 44 26 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 -30.9744 110.8914 -103.2976 38.007 -36.0472 150.4037 -154.7781 31.6728 -111.0259 30.8389 -37.88 103.4241 36.182 -150.281 154.7034 -31.7596 -63.4309 121.5419 145.1512 -29.876 14.5723 -165.6407 165.1755 -15.0375 63.3484 -121.6133 -145.2243 29.814 -14.5144 165.7267 -165.1214 15.1197 150.9668 1.1997 -0.7533 -150.5203 150.5161 0.7497 -1.199 -150.9654 8.3022 -166.405 -178.4653 6.8275 -13.285 167.3361 172.6856 -6.6933 -8.275 166.4204 178.5054 -6.7991 13.3036 -167.3334 -172.6783 6.6846 2.6578 -177.9725 -172.5816 6.7881 -2.705 177.9414 172.5451 -6.8084 43.3732 167.4723 -76.0162 -136.4156 -12.3165 104.195 -44.0733 75.2563 -168.173 135.6878 -104.9827 11.5881 -173.5981 64.3046 -51.4497 61.8897 -60.2076 -175.9619 -55.077 -177.1743 67.0714 173.6263 -64.2726 51.5068 55.1497 177.2507 -66.9699 -61.8318 60.2692 176.0487 60.2846 -179.8651 -59.7163 -177.9172 -58.0669 62.0819 -60.5491 59.3012 179.45 59.737 179.8892 -60.2592 -62.0665 58.0856 177.9373 -179.4585 -59.3063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 336.21699999999976 AuxInfo=1/0/N:25,26,23,24,21,22,11,12,9,10,19,20,15,16,14,13,17,18,7,8,6,5,3,4,1,2/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1/rA:50O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5s9;s6;s6s11;s5;s6;s7s14;s8s13;s1s13s15;s2s14s16;s3s7;s4s8;s19;s20;s21;s22;s23;s24;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.323464 0.000000 2.895868 5.978008 0.000000 5.979230 2.898017 7.741644 0.000000 2.683562 4.751930 5.039997 4.492183 0.000000 4.752181 2.683928 4.492212 5.039996 5.588359 0.000000 2.738216 4.754252 2.329031 6.361785 4.831510 2.863651 0.000000 4.754268 2.737851 6.361785 2.329031 2.863815 4.831633 5.644497 0.000000 3.872100 5.208546 6.434005 4.064272 1.459050 6.436924 5.949058 2.913261 0.000000 2.821752 5.751412 5.617855 5.027166 1.459153 6.352240 5.219717 3.943463 1.491960 0.000000 5.208019 3.871369 4.064198 6.433848 6.436787 1.458937 2.912955 5.948988 7.476215 7.251570 0.000000 5.750881 2.820604 5.027097 5.617725 6.352239 1.459078 3.943173 5.219729 7.251693 7.330088 1.491879 0.000000 2.368175 3.555510 4.352209 3.886659 1.371351 4.220863 3.782960 2.387614 2.417811 2.417792 5.116846 5.010074 0.000000 3.555623 2.368284 3.886636 4.352140 4.220696 1.371511 2.387492 3.782935 5.116842 5.009965 2.417775 2.417792 2.856895 0.000000 2.364452 3.582899 2.863969 5.101161 3.760679 2.393590 1.365782 4.280474 4.834995 4.357009 2.971049 3.484048 2.557137 1.341468 0.000000 3.582754 2.364300 5.101076 2.863996 2.393478 3.760798 4.280345 1.365922 2.971114 3.484033 4.834927 4.357079 1.341410 2.557058 2.917972 0.000000 1.229626 4.093844 3.108287 4.940400 2.394961 3.739126 2.436550 3.754448 3.575231 2.956972 4.389369 4.714171 1.485722 2.444491 1.490644 2.477313 0.000000 4.093792 1.229678 4.940050 3.108609 3.738939 2.395141 3.754292 2.436492 4.389480 4.714200 3.575041 2.956842 2.444426 1.485675 2.477332 1.490570 2.864176 0.000000 2.968167 5.789189 1.228353 7.524554 5.334041 3.914515 1.388181 6.493409 6.611912 5.750883 3.520050 4.685404 4.481162 3.487305 2.427307 5.150330 3.076840 4.774342 0.000000 5.789855 2.968946 7.524548 1.228404 3.914642 5.334081 6.493418 1.388154 3.520326 4.685679 6.611767 5.750778 3.487398 4.481104 5.150448 2.427392 4.774625 3.076961 7.504832 0.000000 4.184614 7.022951 2.419250 8.762454 6.720569 4.807725 2.401732 7.926456 7.939004 6.957797 4.193509 5.578481 5.902143 4.681051 3.713240 6.567703 4.449679 6.080073 1.519510 8.861112 0.000000 7.022214 4.186738 8.762462 2.419245 4.806144 6.721924 7.926489 2.401646 4.191089 5.576342 7.940344 6.959742 4.680249 5.902829 6.567879 3.713281 6.079606 4.450704 8.861119 1.519434 10.263225 0.000000 5.028672 8.229301 2.798686 10.049104 7.567039 6.099537 3.755838 8.981897 8.870603 7.826749 5.301885 6.667587 6.899751 5.943476 4.950288 7.655143 5.480000 7.274540 2.532021 10.029993 1.525986 11.366117 0.000000 8.229244 5.031221 10.049190 2.798748 6.098354 7.568269 8.982017 3.755828 5.300031 6.665875 8.871819 7.828466 5.942919 6.900391 7.655384 4.950393 7.274339 5.481009 10.030091 2.532033 11.366224 1.526034 12.557997 0.000000 6.357840 9.463793 4.306824 11.280177 8.966610 7.144060 4.919639 10.370725 10.218987 9.115174 6.272435 7.720197 8.287881 7.156558 6.216252 9.024319 6.834068 8.556806 3.878222 11.355412 2.518129 12.733829 1.519853 13.869672 0.000000 9.475532 6.339459 11.278934 4.306787 7.160964 8.951734 10.369415 4.919516 6.298731 7.745865 10.201446 9.092019 7.164395 8.279425 9.022942 6.216255 8.563309 6.824271 11.354186 3.878119 12.732751 2.518091 13.868567 1.519761 15.218982 0.000000 4.333481 4.764212 6.873379 3.165526 2.205260 6.168345 6.034019 2.611162 1.079887 2.187016 7.353672 7.026995 2.641953 4.939344 4.863561 2.810644 3.829742 4.090610 6.890819 2.824159 8.182097 3.605241 9.252326 4.530315 10.555936 5.656074 0.000000 4.683089 5.936476 7.144344 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11.433961 9.078109 9.575635 8.986228 8.472516 0.000000 5.855801 4.547588 2.215582 8.242755 7.132417 2.184706 3.408419 6.714482 8.554270 8.164064 1.093224 2.282666 5.882101 3.108417 3.624267 5.579711 5.047499 4.327470 2.894404 7.870118 3.989564 8.911124 3.945438 10.325460 5.460793 11.447590 8.944535 9.075133 8.453962 8.328918 1.861093 0.000000 6.587027 2.771290 4.097960 7.222605 6.853309 2.184959 4.887964 5.376577 8.078855 8.170790 2.280215 1.094342 5.581734 3.033733 4.270621 4.704085 5.426342 3.295024 4.871661 6.533488 6.262793 7.225377 6.483028 8.733289 8.015191 9.630276 8.328596 8.469328 8.626522 8.497091 3.192172 2.595058 0.000000 6.886611 3.050889 5.023337 7.027732 7.256279 2.179869 5.157422 5.644460 8.418594 8.510593 2.294906 1.095270 5.923155 3.307367 4.583193 5.002299 5.749020 3.593599 5.439337 6.518759 6.720287 7.205937 6.915899 8.729177 8.409342 9.591545 8.456792 8.986197 9.137588 8.629279 2.615696 3.202577 1.845910 0.000000 2.332439 5.691594 3.214038 6.735711 4.824303 3.903185 1.027145 6.205442 6.181180 5.156669 4.362654 5.304554 4.023649 3.306771 2.062024 4.783198 2.516482 4.553490 2.064974 6.993034 2.549144 8.465081 3.921263 9.467961 4.954539 10.914095 6.623475 6.948924 5.355943 4.951918 4.518415 4.358158 5.868526 5.993135 0.000000 5.691815 2.331544 6.737329 3.214141 3.903605 4.823717 6.205524 1.027151 4.362992 5.304941 6.180255 5.155580 3.306976 4.023310 4.783198 2.061939 4.553661 2.516032 6.993889 2.065111 8.465573 2.550184 9.470896 3.916757 10.915875 4.952161 4.358621 4.518528 5.993425 5.869023 6.948468 6.622107 4.950068 5.355344 6.760851 0.000000 4.289835 7.406944 3.344395 8.941000 6.891730 5.142380 2.536092 8.280271 8.247482 7.105642 4.964749 6.298398 6.144021 4.980644 3.958623 6.847749 4.627245 6.409902 2.189171 9.154471 1.107316 10.600211 2.193267 11.645632 2.837075 13.078201 8.766279 8.941512 7.096686 6.899556 4.917138 4.631412 6.840460 7.047485 2.208862 8.732878 0.000000 4.533943 7.597368 2.857800 9.379333 6.915084 5.579743 3.059464 8.405386 8.280827 7.160337 5.394554 6.625313 6.283245 5.299900 4.285827 7.014802 4.857711 6.626728 2.140961 9.435458 1.109055 10.834104 2.173861 11.859888 2.758774 13.282662 8.981993 8.784806 6.929978 7.198408 5.653083 4.756415 6.898073 7.550466 3.047048 8.768019 1.780970 0.000000 7.598177 4.547734 9.390023 2.852034 5.578643 6.925705 8.410805 3.065461 5.390310 6.621616 8.292509 7.173868 5.302172 6.292049 7.020722 4.291693 6.629655 4.867590 9.443248 2.140719 10.840238 1.108968 11.873234 2.173620 13.293488 2.758930 4.749602 5.649750 7.547597 6.892914 8.796340 8.993267 7.212513 6.944624 8.771066 3.057346 10.886475 11.257539 0.000000 7.408432 4.284949 8.941371 3.345352 5.146228 6.887324 8.279102 2.536080 4.970378 6.302999 8.242600 7.099858 4.982079 6.141210 6.846603 3.958149 6.410495 4.624316 9.154154 2.189576 10.599632 1.107280 11.647294 2.193383 13.078785 2.836613 4.635974 4.924750 7.053066 6.843798 8.936648 8.761723 6.893489 7.090326 8.731967 2.207368 10.795960 10.882352 1.781222 0.000000 6.263187 7.613405 3.242198 10.224796 8.548966 4.978004 3.749901 9.211889 9.990705 9.076931 4.096428 5.629850 7.539067 5.444647 5.005823 7.837731 6.162494 6.960453 2.836876 10.221561 2.180895 11.522893 1.108333 12.773253 2.183353 14.081907 10.461752 10.640768 9.157638 8.971502 3.849698 3.575186 6.151564 6.331386 4.031014 9.424272 2.524758 3.089193 11.668529 11.578717 0.000000 6.371553 7.679141 2.625452 10.513873 8.485859 5.313259 4.044197 9.216539 9.938372 9.053260 4.493398 5.873068 7.561888 5.628069 5.174625 7.879610 6.255471 7.047642 2.716744 10.369463 2.164088 11.628879 1.105271 12.863865 2.189436 14.162976 10.560439 10.428363 8.970924 9.142939 4.654037 3.615609 6.091324 6.770439 4.489892 9.342936 3.088670 2.529905 11.904009 11.545940 1.775403 0.000000 7.605850 6.255027 10.213110 3.248790 4.968441 8.541825 9.203765 3.740936 4.088636 5.622686 9.982855 9.069165 5.435886 7.530964 7.829417 4.997184 6.952252 6.154151 10.211365 2.836213 11.512279 2.181205 12.764880 1.108340 14.071543 2.183413 3.572967 3.837779 6.321963 6.147963 10.636045 10.450637 8.959965 9.153519 9.417612 4.019870 11.573339 11.649055 3.089103 2.525370 12.814322 12.780734 0.000000 7.672703 6.376274 10.512216 2.628057 5.301378 8.490923 9.215341 4.040953 4.477534 5.859548 9.944168 9.060291 5.621851 7.563786 7.878464 5.172245 7.043085 6.257298 10.367545 2.716455 11.625536 2.164172 12.867004 1.105296 14.163089 2.189306 3.601570 4.634503 6.755011 6.080666 10.437345 10.562794 9.146763 8.982419 9.341129 4.487523 11.545548 11.889783 2.528752 3.088713 12.794102 13.005156 1.775709 0.000000 7.022893 9.737062 4.650482 11.847463 9.478674 7.413605 5.297194 10.853844 10.839648 9.676378 6.784528 8.209006 8.809488 7.471011 6.632859 9.457056 7.361638 8.897869 4.218254 11.902603 2.832835 13.283191 2.196776 14.366696 1.106476 15.769459 11.523224 11.346515 9.408068 9.641438 6.799661 6.031141 8.503160 9.075895 5.262256 11.150202 3.215411 2.569902 13.639380 13.307876 3.108753 2.548454 14.190830 14.392325 0.000000 7.988457 9.959800 5.056083 12.462323 10.429174 7.410805 5.830598 11.434571 11.843089 10.769000 6.492621 7.995837 9.583395 7.775774 7.172670 10.043107 8.143727 9.269649 4.746233 12.482857 3.528394 13.816913 2.197311 15.010906 1.105165 16.359154 12.429522 12.418771 10.643291 10.678014 6.295580 5.792821 8.374420 8.745560 5.916156 11.657318 3.845027 3.781056 14.044797 13.838211 2.525420 2.541680 14.952185 15.038032 1.786267 0.000000 6.905469 9.679513 5.023691 11.575713 9.518522 7.172925 5.063083 10.838514 10.869822 9.678830 6.529117 8.036996 8.775136 7.325706 6.490005 9.410386 7.267112 8.820455 4.289259 11.760570 2.835382 13.178365 2.202596 14.271711 1.106520 15.683773 11.414460 11.525353 9.566686 9.457326 6.277103 6.010462 8.548307 8.753070 4.858501 11.209423 2.658458 3.111483 13.422668 13.326109 2.556867 3.116303 14.206918 14.186283 1.786688 1.786226 0.000000 9.676190 6.903570 11.572850 5.025507 7.168658 9.516900 10.835749 5.059992 6.524856 8.032952 10.868017 9.677269 7.322251 8.772815 9.407605 6.487064 8.817270 7.264754 11.757589 4.288964 13.174783 2.835581 14.271350 2.202589 15.681653 1.106510 6.007425 6.271699 8.748320 8.545213 11.525229 11.410876 9.453753 9.567279 11.206832 4.854691 13.324547 13.412870 3.112301 2.658030 14.212803 14.183434 2.556812 3.116204 15.881872 16.466248 15.896793 0.000000 9.953141 7.989571 12.457958 5.058838 7.400509 10.430908 11.431483 5.826320 6.480196 7.984547 11.845208 10.772094 7.769341 9.582524 10.040021 7.168838 9.264254 8.142731 12.478704 4.745866 13.811642 3.528587 15.010539 2.197346 16.356131 1.105163 5.783373 6.279139 8.731907 8.365890 12.424087 12.428209 10.677755 10.650720 11.654180 5.911721 13.836318 14.029876 3.780957 3.844826 14.961111 15.034094 2.525631 2.541571 16.546652 17.203255 16.466388 1.786243 0.000000 9.734100 7.032151 11.852719 4.649050 7.406878 9.487590 10.856471 5.297628 6.774171 8.199822 10.849960 9.688272 7.468826 8.815272 9.459736 6.634159 8.897023 7.367381 11.906209 4.217847 13.285384 2.832540 14.376074 2.196662 15.776174 1.106471 6.020643 6.787558 9.065873 8.494613 11.358700 11.531439 9.651836 9.423315 11.151244 5.264750 13.310170 13.633378 2.569608 3.214247 14.208314 14.400838 3.108713 2.548114 16.074089 16.557640 15.889192 1.786700 1.786322 0.000000 0.4099739 0.0939248 0.0787590 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= 286 286 286 286 286 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 16425 LenP2D= 49811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.25D-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= 284 284 284 286 286 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1217.91788980315 -1218.03668410227 -0.118794299122 -1218.12339816051 -0.086714058243 -1216.09388356494 2.029514595574 -1216.49651831109 -0.402634746153 -1218.38404193611 -1.887523625015 -1218.21929458431 0.164747351799 -1218.47458733298 -0.255292748674 -1218.50843124041 -0.033843907428 -1218.51481173208 -0.006380491671 -1218.51736469993 -0.002552967849 -1218.51754812468 -0.000183424746 -1218.51756295238 -0.000014827706 -1218.51756773593 -0.000004783552 -1218.51791442778 -0.000346691850 -1218.51792189052 -0.000007462739 -1218.51791450494 0.000007385586 -1218.51792295881 -0.000008453877 -1218.51792350499 -0.000000546171 -1218.51792353292 -0.000000027931 -1218.51792353406 -0.000000001145 -1218.51792353425 -0.000000000191 -1218.51792353434 -0.000000000084 -1218.51792353 23 1.215145248361e+03 -7.635885093267e+03 2.806558276044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 983040000 MDV= 982844875 LenX= 982844875 LenY= 982749570 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. 6.46607192e-04 2.02444375e-03 2.18469951e-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 44 45 46 47 48 49 50 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 1 1 1 1 1 1 1 1 -0.028853581 0.046265747 0.006701693 0.028813052 -0.046214645 -0.006692651 0.013450532 0.014086374 -0.038377136 -0.013460225 -0.014279888 0.038222314 -0.001602272 -0.006547812 -0.013412366 0.001718324 0.006743305 0.013418819 -0.018035031 -0.011949442 0.011633769 0.017894496 0.011905288 -0.011634927 0.027340217 0.013590083 0.002321674 -0.010164837 0.027350063 0.002629618 -0.027461256 -0.013637482 -0.002337523 0.010195504 -0.027368881 -0.002756065 -0.028452094 0.008998064 -0.001892629 0.028407193 -0.009072830 0.001997543 0.024730203 0.041604477 -0.011361009 -0.024565737 -0.041668956 0.011366338 0.008120363 -0.046711194 -0.003747062 -0.008091239 0.046633076 0.003648709 -0.024692509 -0.004754933 0.029288535 0.024678430 0.005521452 -0.028864576 -0.001477355 0.003954402 -0.005685894 0.001494606 -0.004344871 0.005504541 -0.000288403 -0.000243348 -0.000833492 0.000230248 -0.000211784 0.000599891 -0.004201973 0.000565678 0.000190404 0.004235800 -0.000116406 -0.000035278 0.006620512 -0.007314881 0.004066958 0.010242197 0.006320887 -0.000890066 -0.004437984 0.009174545 0.003199208 -0.004703181 -0.000112612 0.007356708 -0.010243876 -0.006312278 0.000898736 -0.006609352 0.007320849 -0.004055826 0.004700819 0.000097434 -0.007300659 0.004440454 -0.009191130 -0.003184923 -0.003321528 0.000936320 0.007414599 0.003339381 -0.000927393 -0.007426881 -0.003109171 -0.008304742 0.004557901 -0.000846494 0.001725561 0.007255109 0.000979940 -0.001788168 -0.007307014 0.002972305 0.008235627 -0.004560666 0.002632357 -0.001419931 -0.005617782 0.003319644 0.004512291 -0.002259000 -0.002264230 0.001691669 0.005736134 -0.003655155 -0.004283717 0.002403896 -0.001899960 0.003009248 0.006852751 -0.006437868 0.001712256 -0.002655751 -0.002672964 -0.007159272 0.002272743 0.002930391 0.007006281 -0.002616623 0.006429571 -0.001738213 0.002634156 0.001631733 -0.003286166 -0.006666947 0.046711194 0.014416617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1218.58396392249 -1218.58400800736 -0.000044084874 -1218.58400446884 0.000003538523 -1218.58400710345 -0.000002634611 -1218.58413363451 -0.000126531068 -1218.58413858209 -0.000004947578 -1218.58413317386 0.000005408234 -1218.58413880250 -0.000005628636 -1218.58413909379 -0.000000291296 -1218.58413910610 -0.000000012305 -1218.58413910780 -0.000000001709 -1218.58413910794 -0.000000000133 -1218.58413910795 -0.000000000009 -1218.58413911 13 1.212860979968e+03 -7.503639791610e+03 2.742413642973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 983040000 MDV= 982844875 LenX= 982844875 LenY= 982749570 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 -18.748795 -18.748787 -18.733179 -18.733110 -14.051138 -14.051116 -14.032767 -14.032738 -10.001212 -10.001176 -9.988584 -9.988556 -9.980034 -9.980005 -9.952848 -9.952810 -9.951251 -9.951202 -9.944075 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0.151591 0.153638 0.159977 0.169850 0.171478 0.174670 0.175321 0.180837 0.185107 0.188651 0.192193 0.195838 0.198760 0.203302 0.204097 0.211865 0.212689 0.213774 0.216148 0.221622 0.226070 0.228812 0.233575 0.240509 0.243791 0.248150 0.249934 0.251185 0.254532 0.271066 0.273280 0.275241 0.277023 0.277675 0.286450 0.286473 0.289780 0.294365 0.302119 0.306088 0.306946 0.312383 0.317085 0.327291 0.328931 0.339505 0.341722 0.346363 0.353208 0.360311 0.363948 0.369101 0.372485 0.377251 0.378787 0.379473 0.384397 0.394535 0.401101 0.414150 0.415683 0.423107 0.433557 0.436646 0.442537 0.449929 0.454600 0.467277 0.476058 0.481046 0.484064 0.487049 0.492777 0.500034 0.506159 0.518260 0.519502 0.534187 0.546078 0.548754 0.557917 0.568888 0.588070 0.595606 0.602520 0.611646 0.630777 0.655896 0.661833 0.677188 0.678999 0.685951 0.699328 0.726304 0.735723 0.745101 0.756115 0.785441 0.787371 0.800860 0.815671 0.816013 0.825811 0.829705 0.843276 0.848390 0.874494 0.877776 0.890313 0.899463 0.903189 0.921895 0.937402 0.937480 0.949242 0.951398 0.953243 0.972784 0.977628 0.980051 0.991205 1.008974 1.013663 1.027997 1.035631 1.044298 1.044644 1.069499 1.073917 1.079355 1.095750 1.101514 1.109061 1.119395 1.124529 1.128595 1.135549 1.137904 1.142375 1.169449 1.172727 1.179862 1.188721 1.201413 1.203896 1.209330 1.219828 1.251685 1.253032 1.286262 1.303032 1.390243 1.402389 1.411076 1.467584 1.486908 1.548017 1.711041 1.729092 1.765164 1.769205 22.303668 22.422202 22.425441 22.472898 22.479786 22.548011 22.554174 22.554332 22.568474 22.580631 22.608920 22.627815 22.635054 22.638157 22.658948 22.659407 22.719179 22.759556 31.484630 31.507602 31.517561 31.539065 41.557440 41.574550 41.585907 41.589616 29.117347 29.117437 29.117194 29.117195 22.044389 22.044545 22.044922 22.045010 15.957966 15.957966 15.953410 15.955844 15.953681 15.955271 15.957342 15.957342 15.956740 15.956742 15.952789 15.954709 15.956273 15.956280 15.958959 15.958954 15.957706 15.957708 2.259992 2.422602 2.344177 2.499891 2.117980 2.084157 2.173487 2.159683 1.731534 1.784851 1.432928 1.411672 1.699231 1.756880 1.471461 1.592924 1.461206 1.413674 1.884244 1.563461 1.594184 1.579863 1.431181 1.408004 1.484766 1.455692 1.433896 1.703026 1.038681 1.031601 1.473809 1.487170 1.326780 1.196821 1.146989 1.363245 1.195058 1.222484 1.148552 1.682940 1.474752 1.781971 2.346403 1.170816 1.098327 1.604162 1.713821 1.599999 1.726512 1.405415 1.329385 1.566130 1.419350 1.482195 1.588619 1.442124 1.311927 1.279967 1.362526 1.120136 1.203607 1.767791 1.989090 2.005231 2.306511 2.428813 2.321921 2.342485 1.898304 1.807701 2.031595 1.904721 2.131783 2.046602 2.014033 1.792634 1.722796 1.833242 1.800099 1.432205 1.494615 1.773082 1.236721 1.166137 1.104821 1.111824 1.084330 1.201852 1.282657 1.255269 1.251530 1.343150 1.375142 1.093276 1.438606 1.496474 1.472401 1.342671 1.510569 1.611589 1.108472 1.267823 1.431238 1.333759 1.565393 1.663189 1.480510 1.496237 1.498419 1.381670 1.528630 1.348024 1.297779 1.808061 2.003469 1.527881 1.293778 1.248645 1.249425 1.195720 1.506426 1.519734 1.605173 1.386184 2.136716 1.379971 1.298743 1.250102 1.667454 1.816939 1.479905 1.508748 1.275684 1.429559 1.615196 1.726594 1.822350 1.424534 1.870660 1.934977 1.839748 2.272786 1.926703 1.786331 1.610737 1.815379 2.638795 1.957726 1.973920 2.027957 2.245723 2.578548 2.151288 2.117577 1.620195 1.981877 2.482340 2.779993 2.231972 1.721926 2.303992 2.274747 2.320481 3.160099 2.574655 2.804411 2.384302 3.062362 2.220040 2.174101 1.935750 2.306325 2.026996 2.478320 1.889199 2.935315 1.742836 1.737734 2.913128 2.013844 2.442734 2.121827 2.253467 2.092047 2.511493 2.043984 2.227475 2.290265 2.144444 2.369271 2.421754 2.553746 2.397251 2.399927 2.492819 2.560610 2.425358 2.613799 2.708381 2.906460 2.825609 2.765145 2.761028 2.983223 2.872908 2.995476 2.675202 2.754924 2.837217 2.755066 2.559210 2.638241 3.018875 3.021414 3.072818 3.008817 2.533583 2.855814 2.792221 2.690727 2.585351 2.581191 2.597380 2.641848 2.732048 2.874435 2.659083 2.618878 2.648253 2.743087 2.671767 2.810914 2.695199 2.837376 2.764076 2.919566 2.889836 2.828377 3.006632 2.910673 2.746297 2.677716 2.697054 2.713183 2.732211 2.717658 3.995251 2.875631 2.772519 3.883825 4.218347 4.036906 5.191460 5.214558 5.279526 5.156851 57.419411 57.410686 57.409975 57.409239 57.409415 57.396377 57.407895 57.407789 57.378113 57.390181 57.417725 57.390634 57.394910 57.390572 57.373050 57.372819 57.401069 57.384802 80.071820 80.073087 80.070215 80.071023 105.843615 105.842720 105.843348 105.841190 1.212860979968D+03 PT21652S Mon Jan 8 10:10:18 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 H H H H H H H H -0.134934 -0.135053 -0.186244 -0.186428 -0.102571 -0.102536 -0.419568 -0.419572 -0.521062 -0.421680 -0.521149 -0.421740 0.104940 0.104934 0.189465 0.189223 -0.044257 -0.044165 0.181400 0.181830 -0.544362 -0.544885 -0.345285 -0.345314 -0.690964 -0.690771 0.278329 0.256441 0.268918 0.263032 0.256434 0.278382 0.263043 0.268916 0.324191 0.324247 0.211672 0.245247 0.244190 0.212733 0.217031 0.230618 0.215644 0.231936 0.210022 0.225814 0.203997 0.203920 0.225759 0.210232 0.00000 -14.05112 -14.03277 -14.03274 -10.00121 -10.00118 -9.98858 -9.98856 -9.98003 -9.98000 -9.95285 -9.95281 -9.95125 -9.95120 -9.94407 -9.94405 -9.90661 -9.90660 -9.89620 -9.89605 -9.88486 -9.88480 -0.95403 -0.94807 -0.94398 -0.94144 -0.92198 -0.92086 -0.85116 -0.85005 -0.77740 -0.75081 -0.71867 -0.71854 -0.68460 -0.66804 -0.64092 -0.62525 -0.58771 -0.58419 -0.57456 -0.57272 -0.54659 -0.53441 -0.52779 -0.52566 -0.51173 -0.49703 -0.47759 -0.46855 -0.46626 -0.46541 -0.45788 -0.44602 -0.43013 -0.42361 -0.41191 -0.40825 -0.38793 -0.38034 -0.37374 -0.37205 -0.36837 -0.36609 -0.36210 -0.35261 -0.35090 -0.34411 -0.34211 -0.34013 -0.33696 -0.33576 -0.32804 -0.32645 -0.31591 -0.31512 -0.31129 -0.31046 -0.30418 -0.29545 -0.29237 -0.28657 -0.28525 -0.28204 -0.24500 -0.24229 -0.21577 -0.20772 -0.20483 -0.20435 -0.19424 -0.17239 -0.12576 -0.04365 -0.02690 -0.01781 -0.00201 0.04241 0.04627 0.05051 0.06499 0.06759 0.06900 0.07758 0.08359 0.08494 0.09247 0.09318 0.10038 0.10596 0.11775 0.12154 0.13252 0.13310 0.14007 0.14034 0.14840 0.15159 0.15364 0.15998 0.16985 0.17148 0.17467 0.17532 0.18084 0.18511 0.18865 0.19219 0.19584 0.19876 0.20330 0.20410 0.21186 0.21269 0.21377 0.21615 0.22162 0.22607 0.22881 0.23357 0.24051 0.24379 0.24815 0.24993 0.25118 0.25453 0.27107 0.27328 0.27524 0.27702 0.27767 0.28645 0.28647 0.28978 0.29437 0.30212 0.30609 0.30695 0.31238 0.31709 0.32729 0.32893 0.33951 0.34172 0.34636 0.35321 0.36031 0.36395 0.36910 0.37249 0.37725 0.37879 0.37947 0.38440 0.39453 0.40110 0.41415 0.41568 0.42311 0.43356 0.43665 0.44254 0.44993 0.45460 0.46728 0.47606 0.48105 0.48406 0.48705 0.49278 0.50003 0.50616 0.51826 0.51950 0.53419 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-0.458155 -0.458097 -0.398991 -0.372277 -0.399122 -0.372335 0.241034 0.241097 0.241874 0.242110 -0.191598 -0.191545 0.213759 0.213297 -0.504039 -0.503387 -0.348461 -0.348676 -0.684151 -0.684004 0.304445 0.236988 0.247239 0.264825 0.236988 0.304500 0.264844 0.247224 0.326334 0.326282 0.212675 0.229599 0.229336 0.212489 0.197395 0.239015 0.197411 0.238912 0.211229 0.221191 0.208790 0.208852 0.221191 0.211286 0.00000 1.25940005e-03 1.89577460e-03 -1.07166125e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0032 0.0048 -0.0027 0.0064 -133.8294 -138.7652 -159.3565 11.8908 -14.0060 1.5042 10.1543 5.2185 -15.3728 11.8908 -14.0060 1.5042 0.3834 1.2783 0.1749 -0.0889 0.4437 0.0551 -0.0444 0.4711 0.0357 0.0502 -13700.3549 -2405.8646 -827.9619 -430.1727 -294.6270 -264.3875 -479.1756 -152.3599 -478.8202 -2738.7705 -2645.8898 -578.9847 -177.7192 33.1268 -124.9447 0 -1218.5841391 8.8E-9 3.864E-5 7.549508,3.8798032,-11.4293112,8.8405012,-10.4131115,1.1183641 C01 [X(C18H24N4O4)] 0.0012594 0.0018958 -0.0010717 @ 0.000006196 -0.000002669 0.000015901 0.000012511 -0.000014069 -0.000007071 -0.000004284 0.000009704 0.000065389 -0.000002831 0.000010318 -0.000103946 0.000123779 0.000014412 -0.000013687 -0.000143147 -0.000007992 0.000000452 0.000032399 -0.000058073 0.000086482 -0.000048912 0.000048739 -0.000090777 -0.000058918 -0.000012638 0.000032430 -0.000016205 0.000018677 -0.000002514 0.000052652 0.000000793 -0.000036951 0.000014646 -0.000025393 0.000007170 -0.000135417 -0.000019677 0.000020059 0.000131863 0.000006327 -0.000009513 0.000009407 0.000008806 0.000013554 0.000008307 -0.000018104 0.000003789 0.000054193 0.000041925 -0.000041492 -0.000058142 -0.000005667 0.000011217 -0.000086438 -0.000007707 -0.000154596 0.000070384 -0.000012039 0.000206053 0.000034600 0.000042894 0.000018585 0.000013266 -0.000008742 -0.000010104 0.000012305 -0.000029545 -0.000013158 -0.000020050 -0.000005232 0.000007747 -0.000011087 0.000008046 0.000007854 0.000003947 -0.000005371 -0.000005091 0.000022315 -0.000003215 -0.000013378 0.000015733 -0.000000054 -0.000005472 -0.000000767 -0.000001280 -0.000000711 0.000001449 -0.000010278 0.000000288 -0.000014904 0.000005339 0.000008534 -0.000017849 0.000007702 0.000020758 -0.000000305 0.000011785 0.000002303 0.000005540 0.000004526 -0.000000233 0.000005278 0.000018722 0.000008578 0.000004123 -0.000011964 -0.000006241 -0.000005411 0.000003472 0.000004294 -0.000009895 -0.000017542 -0.000008738 -0.000001777 -0.000000666 -0.000008542 -0.000002905 0.000004472 -0.000007861 -0.000000176 0.000005325 0.000009623 -0.000007192 0.000009465 -0.000003247 -0.000000562 -0.000004730 -0.000006033 0.000007388 0.000002124 -0.000000799 0.000002071 0.000005740 0.000002186 -0.000001609 0.000001340 -0.000002842 -0.000002544 0.000001800 0.000001854 0.000002366 -0.000001180 -0.000002349 0.000002791 -0.000002706 0.000003524 0.000001812 -0.000005920 -0.000003279 336.21699999999976 AuxInfo=1/0/N:25,26,23,24,21,22,11,12,9,10,19,20,15,16,14,13,17,18,7,8,6,5,3,4,1,2/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1/rA:50O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5s9;s6;s6s11;s5;s6;s7s14;s8s13;s1s13s15;s2s14s16;s3s7;s4s8;s19;s20;s21;s22;s23;s24;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000227091 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H24N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.21699999999976 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,11,12,9,10,19,20,15,16,14,13,17,18,7,8,6,5,3,4,1,2/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1/rA:50O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5s9;s6;s6s11;s5;s6;s7s14;s8s13;s1s13s15;s2s14s16;s3s7;s4s8;s19;s20;s21;s22;s23;s24;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5760.inp" -scrdir="/scratch/" chk=000227091-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 000227091 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000252 0.000063 0.083592 0.024471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.157867e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2329.7810225051 308 720 308 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 50 50 50 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 0 0 0 0 336.21699999999976 AuxInfo=1/0/N:25,26,23,24,21,22,11,12,9,10,19,20,15,16,14,13,17,18,7,8,6,5,3,4,1,2/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1/rA:50O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5s9;s6;s6s11;s5;s6;s7s14;s8s13;s1s13s15;s2s14s16;s3s7;s4s8;s19;s20;s21;s22;s23;s24;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.473414 0.000000 4.550228 5.209035 0.000000 5.207643 4.551170 8.106359 0.000000 2.727559 4.815776 6.175777 3.219329 0.000000 4.815954 2.727557 3.220692 6.175914 5.595177 0.000000 2.703972 4.937239 2.343051 6.638325 4.818239 3.024317 0.000000 4.937256 2.703879 6.639481 2.343095 3.024379 4.818113 5.780744 0.000000 3.983322 5.787472 7.636711 2.985850 1.468364 6.919570 6.252528 3.463861 0.000000 2.841800 6.227053 6.983463 3.993820 1.459170 6.737800 5.417470 4.385622 1.544809 0.000000 5.787403 3.983013 2.985771 7.637109 6.919178 1.468436 3.463631 6.252175 8.292277 7.991657 0.000000 6.226958 2.841487 3.994725 6.984174 6.737377 1.459261 4.385464 5.417090 7.991582 7.983909 1.544757 0.000000 2.434133 3.650099 5.164699 3.232566 1.350469 4.254259 3.829897 2.511981 2.693208 2.630809 5.603216 5.405418 0.000000 3.650148 2.434118 3.233538 5.164510 4.254179 1.350543 2.511948 3.829809 5.603460 5.405678 2.692988 2.630635 2.922068 0.000000 2.384146 3.683916 2.924234 5.345830 3.728858 2.454585 1.432617 4.351126 5.168261 4.609138 3.456421 3.860582 2.565667 1.401034 0.000000 3.683927 2.384102 5.346636 2.924019 2.454539 3.728843 4.351130 1.432607 3.456667 3.860773 5.167973 4.608839 1.401046 2.565618 2.924447 0.000000 1.286930 4.187474 4.067400 4.529756 2.413438 3.747104 2.416066 3.883737 3.842683 3.163771 4.881291 5.106270 1.524920 2.481128 1.449304 2.527417 0.000000 4.187483 1.286937 4.530907 4.067627 3.746997 2.413429 3.883714 2.416004 4.881475 5.106448 3.842388 3.163487 2.481114 1.524883 2.527404 1.449273 2.902429 0.000000 3.776102 5.571325 1.269415 7.845827 5.843549 3.438890 1.395487 6.714386 7.301216 6.458217 3.374935 4.525571 4.892437 3.263965 2.508214 5.320293 3.549851 4.683026 0.000000 5.570552 3.776943 7.846638 1.269489 3.437977 5.843799 6.713871 1.395444 3.374633 4.524885 7.301540 6.458758 3.263359 4.892469 5.319951 2.508096 4.682417 3.550153 7.786957 0.000000 4.489350 7.080193 2.456543 9.061620 6.904467 4.825601 2.466113 8.119935 8.315241 7.267180 4.532141 5.861988 6.103033 4.725172 3.826589 6.703626 4.643374 6.160842 1.531999 9.125314 0.000000 7.079361 4.491491 9.063624 2.456051 4.824252 6.905830 8.120024 2.466401 4.530501 5.860348 8.316783 7.269135 4.724621 6.103947 6.703877 3.826883 6.160445 4.644578 9.126213 1.531838 10.517413 0.000000 5.988514 7.831471 2.965853 10.308401 8.320032 5.352176 3.687032 9.237523 9.756292 8.771566 4.626973 6.094700 7.420443 5.605547 4.991033 7.847409 6.011449 7.091562 2.558237 10.294975 1.547406 11.624996 0.000000 7.826222 5.988532 10.304724 2.968929 5.343904 8.320352 9.234555 3.682696 4.617520 6.086435 9.756765 8.772718 5.600042 7.418972 7.844422 4.987331 7.087002 6.009908 10.291329 2.557817 11.620413 1.547666 12.819826 0.000000 6.963863 9.344889 4.418993 11.582506 9.452716 6.866099 4.954894 10.630312 10.846578 9.729641 6.129772 7.618927 8.667026 7.070789 6.331141 9.221558 7.201546 8.555330 3.928375 11.650075 2.565359 13.022247 1.542490 14.162589 0.000000 9.340427 6.966225 11.581303 4.420459 6.858775 9.455264 10.628917 4.952234 6.120629 7.610727 10.849575 9.733528 7.066510 8.667496 9.220173 6.329005 8.551954 7.201958 11.648461 3.928056 13.019608 2.565492 14.164956 1.542505 15.544631 0.000000 4.548403 5.856965 8.243443 2.216210 2.184610 7.133993 6.715593 3.408948 1.093215 2.282712 8.555745 8.165429 3.109216 5.883416 5.580880 3.625243 4.328432 5.048686 7.870714 2.894290 8.910416 3.987533 10.327665 3.938348 11.447087 5.453180 0.000000 4.737671 6.194618 8.084827 3.650909 2.179419 7.532874 6.947300 3.779842 1.096512 2.284000 8.888904 8.514051 3.382471 6.218419 5.847114 3.991120 4.571680 5.399320 7.872785 3.764903 8.910819 4.661043 10.337147 4.590988 11.428659 5.993337 1.861108 0.000000 3.050470 6.885861 7.025614 5.022589 2.179841 7.255647 5.643984 5.157426 2.294987 1.095274 8.417309 8.509342 3.307013 5.922434 5.001668 4.582858 3.593101 5.748395 6.517043 5.438729 7.202823 6.718861 8.724666 6.906210 9.584351 8.399815 3.202645 2.615798 0.000000 2.772478 6.588112 7.222975 4.096700 2.184853 6.855006 5.377961 4.888285 2.280256 1.094348 8.080568 8.172294 3.034493 5.583154 4.705467 4.271408 3.296208 5.427458 6.533953 4.870849 7.224217 6.260877 8.734872 6.476941 9.628778 8.008593 2.595102 3.192230 1.845907 0.000000 6.195566 4.737846 3.650163 8.086322 7.533570 2.179466 3.779841 6.947691 8.890296 8.515484 1.096504 2.283945 6.219172 3.382798 3.991511 5.847670 5.400049 4.572027 3.764872 7.874008 4.662327 8.913108 4.603160 10.340121 6.004905 11.433961 9.078108 9.575635 8.986228 8.472517 0.000000 5.855800 4.547588 2.215582 8.242755 7.132418 2.184707 3.408419 6.714483 8.554270 8.164064 1.093224 2.282666 5.882101 3.108417 3.624267 5.579711 5.047500 4.327470 2.894405 7.870119 3.989565 8.911125 3.945437 10.325461 5.460793 11.447590 8.944535 9.075134 8.453962 8.328918 1.861092 0.000000 6.587026 2.771290 4.097960 7.222605 6.853308 2.184959 4.887964 5.376577 8.078855 8.170790 2.280215 1.094342 5.581734 3.033733 4.270620 4.704085 5.426342 3.295025 4.871660 6.533489 6.262793 7.225377 6.483027 8.733289 8.015191 9.630276 8.328595 8.469328 8.626522 8.497091 3.192171 2.595058 0.000000 6.886610 3.050890 5.023336 7.027732 7.256278 2.179868 5.157421 5.644460 8.418594 8.510592 2.294906 1.095270 5.923155 3.307366 4.583192 5.002299 5.749020 3.593599 5.439336 6.518759 6.720286 7.205937 6.915899 8.729178 8.409342 9.591545 8.456791 8.986197 9.137588 8.629279 2.615695 3.202576 1.845910 0.000000 2.332439 5.691594 3.214038 6.735712 4.824303 3.903185 1.027145 6.205443 6.181180 5.156669 4.362653 5.304554 4.023649 3.306771 2.062024 4.783198 2.516482 4.553490 2.064974 6.993034 2.549143 8.465081 3.921263 9.467961 4.954539 10.914095 6.623475 6.948924 5.355944 4.951918 4.518415 4.358157 5.868526 5.993134 0.000000 5.691814 2.331544 6.737329 3.214141 3.903604 4.823717 6.205523 1.027150 4.362992 5.304940 6.180256 5.155580 3.306976 4.023309 4.783198 2.061939 4.553661 2.516032 6.993888 2.065111 8.465573 2.550185 9.470896 3.916758 10.915875 4.952161 4.358620 4.518528 5.993424 5.869022 6.948468 6.622108 4.950068 5.355344 6.760851 0.000000 4.289835 7.406944 3.344395 8.941000 6.891730 5.142380 2.536092 8.280271 8.247481 7.105641 4.964749 6.298397 6.144021 4.980644 3.958623 6.847749 4.627245 6.409902 2.189171 9.154471 1.107315 10.600211 2.193267 11.645632 2.837075 13.078200 8.766279 8.941511 7.096686 6.899555 4.917138 4.631412 6.840459 7.047484 2.208861 8.732878 0.000000 4.533943 7.597368 2.857800 9.379334 6.915084 5.579743 3.059464 8.405386 8.280827 7.160337 5.394554 6.625313 6.283245 5.299900 4.285827 7.014802 4.857711 6.626728 2.140962 9.435459 1.109056 10.834104 2.173861 11.859889 2.758774 13.282662 8.981992 8.784806 6.929978 7.198408 5.653083 4.756416 6.898073 7.550466 3.047048 8.768019 1.780970 0.000000 7.598176 4.547733 9.390023 2.852034 5.578643 6.925704 8.410804 3.065461 5.390310 6.621616 8.292508 7.173868 5.302172 6.292049 7.020722 4.291693 6.629655 4.867589 9.443247 2.140718 10.840238 1.108969 11.873234 2.173621 13.293487 2.758931 4.749602 5.649751 7.547597 6.892913 8.796340 8.993267 7.212513 6.944624 8.771066 3.057345 10.886474 11.257538 0.000000 7.408432 4.284949 8.941372 3.345352 5.146228 6.887324 8.279102 2.536080 4.970379 6.302999 8.242601 7.099859 4.982079 6.141210 6.846603 3.958150 6.410496 4.624316 9.154154 2.189576 10.599633 1.107280 11.647294 2.193384 13.078786 2.836612 4.635974 4.924751 7.053066 6.843798 8.936648 8.761724 6.893490 7.090326 8.731967 2.207369 10.795960 10.882352 1.781222 0.000000 6.263187 7.613405 3.242198 10.224796 8.548966 4.978004 3.749900 9.211890 9.990705 9.076931 4.096428 5.629849 7.539067 5.444647 5.005823 7.837731 6.162494 6.960452 2.836876 10.221561 2.180895 11.522893 1.108334 12.773253 2.183354 14.081907 10.461751 10.640768 9.157638 8.971502 3.849698 3.575186 6.151563 6.331386 4.031014 9.424271 2.524758 3.089194 11.668528 11.578717 0.000000 6.371553 7.679142 2.625452 10.513874 8.485860 5.313260 4.044198 9.216540 9.938372 9.053261 4.493398 5.873068 7.561889 5.628070 5.174625 7.879610 6.255471 7.047643 2.716745 10.369464 2.164089 11.628880 1.105270 12.863866 2.189436 14.162977 10.560439 10.428363 8.970925 9.142940 4.654037 3.615610 6.091324 6.770438 4.489892 9.342936 3.088670 2.529905 11.904009 11.545941 1.775403 0.000000 7.605850 6.255026 10.213111 3.248790 4.968440 8.541825 9.203765 3.740936 4.088636 5.622686 9.982856 9.069165 5.435886 7.530964 7.829417 4.997184 6.952252 6.154151 10.211365 2.836213 11.512279 2.181204 12.764880 1.108340 14.071543 2.183412 3.572967 3.837780 6.321963 6.147963 10.636045 10.450638 8.959965 9.153519 9.417612 4.019870 11.573339 11.649055 3.089104 2.525370 12.814322 12.780735 0.000000 7.672702 6.376273 10.512216 2.628057 5.301377 8.490922 9.215341 4.040952 4.477533 5.859547 9.944168 9.060291 5.621850 7.563785 7.878463 5.172244 7.043084 6.257297 10.367544 2.716455 11.625535 2.164171 12.867004 1.105296 14.163089 2.189306 3.601570 4.634503 6.755011 6.080665 10.437344 10.562794 9.146762 8.982419 9.341129 4.487522 11.545547 11.889782 2.528753 3.088713 12.794102 13.005156 1.775708 0.000000 7.022892 9.737062 4.650482 11.847463 9.478674 7.413605 5.297194 10.853844 10.839647 9.676378 6.784528 8.209006 8.809488 7.471011 6.632859 9.457055 7.361637 8.897868 4.218254 11.902603 2.832835 13.283191 2.196776 14.366697 1.106475 15.769459 11.523224 11.346514 9.408068 9.641438 6.799661 6.031140 8.503160 9.075894 5.262256 11.150201 3.215411 2.569902 13.639379 13.307876 3.108753 2.548454 14.190830 14.392324 0.000000 7.988456 9.959800 5.056083 12.462323 10.429174 7.410805 5.830598 11.434571 11.843089 10.769000 6.492620 7.995836 9.583395 7.775774 7.172670 10.043107 8.143727 9.269648 4.746233 12.482857 3.528393 13.816912 2.197311 15.010906 1.105166 16.359153 12.429521 12.418770 10.643291 10.678014 6.295579 5.792820 8.374419 8.745559 5.916155 11.657318 3.845027 3.781056 14.044796 13.838211 2.525420 2.541679 14.952184 15.038031 1.786267 0.000000 6.905468 9.679513 5.023690 11.575712 9.518522 7.172925 5.063082 10.838514 10.869822 9.678830 6.529117 8.036995 8.775136 7.325706 6.490004 9.410386 7.267111 8.820454 4.289259 11.760570 2.835381 13.178365 2.202596 14.271711 1.106519 15.683772 11.414459 11.525352 9.566685 9.457326 6.277103 6.010462 8.548306 8.753069 4.858501 11.209423 2.658458 3.111482 13.422667 13.326109 2.556867 3.116302 14.206918 14.186282 1.786688 1.786227 0.000000 9.676190 6.903570 11.572851 5.025507 7.168657 9.516899 10.835749 5.059992 6.524856 8.032952 10.868017 9.677270 7.322251 8.772814 9.407604 6.487064 8.817270 7.264755 11.757588 4.288963 13.174784 2.835581 14.271350 2.202589 15.681653 1.106509 6.007424 6.271699 8.748320 8.545213 11.525229 11.410877 9.453753 9.567279 11.206832 4.854691 13.324547 13.412870 3.112301 2.658029 14.212803 14.183435 2.556811 3.116204 15.881872 16.466248 15.896793 0.000000 9.953141 7.989570 12.457959 5.058838 7.400508 10.430907 11.431483 5.826320 6.480196 7.984547 11.845208 10.772094 7.769340 9.582523 10.040021 7.168838 9.264254 8.142731 12.478704 4.745866 13.811643 3.528587 15.010540 2.197346 16.356131 1.105163 5.783373 6.279140 8.731906 8.365890 12.424086 12.428209 10.677755 10.650720 11.654180 5.911721 13.836318 14.029876 3.780957 3.844825 14.961111 15.034094 2.525631 2.541571 16.546652 17.203255 16.466387 1.786242 0.000000 9.734100 7.032150 11.852719 4.649050 7.406878 9.487589 10.856471 5.297628 6.774171 8.199821 10.849960 9.688272 7.468826 8.815272 9.459735 6.634159 8.897023 7.367381 11.906208 4.217846 13.285384 2.832539 14.376074 2.196662 15.776174 1.106472 6.020642 6.787558 9.065873 8.494612 11.358700 11.531439 9.651836 9.423315 11.151244 5.264750 13.310169 13.633378 2.569608 3.214246 14.208313 14.400839 3.108713 2.548114 16.074089 16.557640 15.889192 1.786700 1.786322 0.000000 C18H24N4O4 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 0 0 0 0 336.21699999999976 AuxInfo=1/0/N:25,26,23,24,21,22,11,12,9,10,19,20,15,16,14,13,17,18,7,8,6,5,3,4,1,2/E:(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)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,26.1/rA:50O1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5s9;s6;s6s11;s5;s6;s7s14;s8s13;s1s13s15;s2s14s16;s3s7;s4s8;s19;s20;s21;s22;s23;s24;s9;s9;s10;s10;s11;s11;s12;s12;s7;s8;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4099739 0.0939248 0.0787590 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= 20910 NPrTT= 106648 LenC2= 16425 LenP2D= 49811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.25D-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= 286 286 286 286 286 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1218.00319595241 -1218.10416076328 -0.100964810876 -1218.26766250637 -0.163501743084 -1217.41540120967 0.852261296692 -1218.53656105076 -1.121159841081 -1218.56901782363 -0.032456772871 -1218.58066826677 -0.011650443147 -1218.58389905318 -0.003230786406 -1218.58401692407 -0.000117870892 -1218.58405059658 -0.000033672511 -1218.58405368014 -0.000003083562 -1218.58401511580 0.000038564339 -1218.58400227605 0.000012839750 -1218.58401570444 -0.000013428386 -1218.58402084544 -0.000005141002 -1218.58402186180 -0.000001016358 -1218.58402187822 -0.000000016419 -1218.58402188115 -0.000000002933 -1218.58402188126 -0.000000000111 -1218.58402188131 -0.000000000050 -1218.58402188128 0.000000000038 -1218.58402188 21 1.212861486519e+03 -7.503640424032e+03 2.742413893126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523284 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= 650000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 2.06D+03 3.76D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.59D+03 5.45D+00. 150 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 3.34D+00 1.44D-01. 150 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.82D-03 2.77D-03. 94 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 2.42D-07 3.05D-05. 7 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 2.19D-11 3.06D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 4.17D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 703 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.367 18.706 309.722 4.370 -1.689 150.637 448.819 46.502 941.884 -0.505 -28.961 295.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7725.200S Mon Jan 8 10:42:38 2018 -18.74880 -18.74879 -18.73315 -18.73308 -14.05113 -14.05110 -14.03278 -14.03275 -10.00121 -10.00117 -9.98858 -9.98855 -9.98004 -9.98001 -9.95284 -9.95280 -9.95125 -9.95120 -9.94408 -9.94405 -9.90662 -9.90660 -9.89619 -9.89605 -9.88486 -9.88479 -0.95403 -0.94807 -0.94397 -0.94144 -0.92198 -0.92086 -0.85117 -0.85005 -0.77740 -0.75081 -0.71867 -0.71854 -0.68460 -0.66804 -0.64091 -0.62525 -0.58771 -0.58418 -0.57456 -0.57272 -0.54659 -0.53441 -0.52779 -0.52566 -0.51173 -0.49703 -0.47759 -0.46855 -0.46626 -0.46541 -0.45788 -0.44602 -0.43013 -0.42361 -0.41191 -0.40825 -0.38793 -0.38034 -0.37374 -0.37205 -0.36837 -0.36608 -0.36210 -0.35261 -0.35090 -0.34410 -0.34211 -0.34013 -0.33695 -0.33575 -0.32804 -0.32645 -0.31591 -0.31512 -0.31129 -0.31045 -0.30418 -0.29545 -0.29237 -0.28657 -0.28525 -0.28204 -0.24500 -0.24229 -0.21577 -0.20772 -0.20481 -0.20433 -0.19424 -0.17239 -0.12577 -0.04365 -0.02690 -0.01781 -0.00201 0.04240 0.04627 0.05052 0.06500 0.06759 0.06901 0.07758 0.08359 0.08494 0.09247 0.09318 0.10041 0.10597 0.11776 0.12155 0.13252 0.13309 0.14008 0.14036 0.14840 0.15158 0.15363 0.15997 0.16984 0.17148 0.17467 0.17531 0.18084 0.18511 0.18865 0.19219 0.19584 0.19876 0.20331 0.20411 0.21187 0.21271 0.21378 0.21615 0.22162 0.22607 0.22880 0.23355 0.24055 0.24381 0.24816 0.24990 0.25119 0.25454 0.27109 0.27328 0.27524 0.27703 0.27768 0.28647 0.28648 0.28979 0.29434 0.30212 0.30610 0.30695 0.31238 0.31710 0.32731 0.32892 0.33952 0.34171 0.34641 0.35322 0.36030 0.36389 0.36909 0.37246 0.37724 0.37882 0.37948 0.38440 0.39452 0.40111 0.41424 0.41563 0.42310 0.43354 0.43663 0.44257 0.44992 0.45460 0.46725 0.47605 0.48107 0.48409 0.48707 0.49275 0.49995 0.50617 0.51824 0.51952 0.53420 0.54608 0.54873 0.55792 0.56879 0.58797 0.59555 0.60249 0.61163 0.63078 0.65589 0.66184 0.67718 0.67895 0.68591 0.69933 0.72623 0.73573 0.74515 0.75610 0.78548 0.78737 0.80092 0.81568 0.81601 0.82584 0.82972 0.84329 0.84840 0.87451 0.87782 0.89032 0.89945 0.90320 0.92195 0.93739 0.93748 0.94924 0.95138 0.95325 0.97278 0.97764 0.98005 0.99122 1.00892 1.01367 1.02799 1.03561 1.04430 1.04465 1.06950 1.07393 1.07935 1.09576 1.10151 1.10906 1.11941 1.12454 1.12857 1.13556 1.13788 1.14244 1.16948 1.17273 1.17988 1.18874 1.20144 1.20391 1.20933 1.21982 1.25170 1.25305 1.28627 1.30303 1.39024 1.40237 1.41107 1.46754 1.48674 1.54796 1.71105 1.72908 1.76515 1.76920 22.30367 22.42221 22.42544 22.47290 22.47979 22.54801 22.55418 22.55433 22.56847 22.58063 22.60892 22.62781 22.63505 22.63816 22.65895 22.65941 22.71918 22.75955 31.48464 31.50759 31.51757 31.53906 41.55744 41.57456 41.58593 41.58963 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 47 48 49 50 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 H H H H H H H H -0.248691 -0.248762 -0.276357 -0.276402 -0.113565 -0.113573 -0.458224 -0.458167 -0.398991 -0.372170 -0.399124 -0.372229 0.241072 0.241129 0.241813 0.242050 -0.191609 -0.191551 0.213915 0.213462 -0.504058 -0.503435 -0.348346 -0.348567 -0.684083 -0.683943 0.304329 0.237015 0.247174 0.264787 0.237015 0.304384 0.264809 0.247159 0.326349 0.326296 0.212644 0.229608 0.229355 0.212465 0.197364 0.238956 0.197384 0.238859 0.211213 0.221179 0.208771 0.208836 0.221182 0.211273 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 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 -0.248691 -0.248762 -0.276357 -0.276402 -0.113565 -0.113573 -0.131875 -0.131871 0.142352 0.139792 0.142276 0.139738 0.241072 0.241129 0.241813 0.242050 -0.191609 -0.191551 0.213915 0.213462 -0.061806 -0.061616 0.087975 0.087676 -0.042920 -0.042652 0.00000 -1.36389145e-03 -1.18964720e-03 -1.74046823e-03 3.35366781e+02 1.87057850e+01 3.09721685e+02 4.37038793e+00 -1.68869492e+00 1.50636638e+02 -9.7694 -3.5831 -0.0013 -0.0004 0.0006 1.9863 13.5259 23.0614 26.8489 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5244 23.0589 26.7467 32.8968 40.6125 49.6036 51.7266 65.5132 70.4851 78.3838 79.5007 110.1623 111.8078 112.5993 126.9491 140.2233 146.0227 172.9802 174.5607 181.3441 203.6528 217.2625 226.9301 230.3363 269.8390 273.1779 280.7919 294.6183 319.7315 346.1257 351.5029 384.6069 386.5838 408.5707 432.2738 457.5691 479.0661 523.3145 526.6239 570.3706 605.8466 608.7102 640.7847 649.6568 713.0659 717.8856 739.7746 746.2232 747.5042 776.0558 779.9247 780.2173 785.6311 786.7418 823.6278 868.8026 869.0797 888.0355 896.7225 922.3056 929.8132 940.7022 970.3855 987.4670 1000.3660 1003.4464 1046.5912 1056.6285 1058.2530 1058.5195 1079.8006 1093.4168 1098.5435 1104.9023 1110.8002 1115.8500 1116.9246 1121.9224 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