Gaussian 09 GINC-KIMIK2080 CBGUSER 000023288 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.1912999999999 0 1 AuxInfo=1/0/N:18,19,8,6,7,17,16,4,5,14,13,9,10,15,11,12,2,3,1/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:42NNNCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s9;s10;s2s11;s2s10;s11;s3s14;s12;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s2;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11301.inp" -scrdir="/scratch/" chk=000023288.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000023288 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 14 14 14 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 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 17 18 18 18 19 19 19 4 5 9 12 13 33 15 18 19 6 20 21 7 22 23 8 24 25 8 26 27 28 29 10 30 31 11 13 12 14 16 32 15 34 17 17 35 36 37 38 39 40 41 42 1.4697 1.4697 1.4627 1.3767 1.369 1.0108 1.4125 1.4483 1.4483 1.5294 1.0985 1.0947 1.5296 1.0968 1.098 1.5245 1.0958 1.0977 1.5244 1.0975 1.0958 1.0954 1.0969 1.5055 1.0984 1.098 1.406 1.3594 1.3964 1.409 1.3993 1.081 1.3996 1.0851 1.3934 1.3979 1.0848 1.0871 1.0958 1.096 1.0951 1.096 1.0959 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 12 12 13 15 15 18 1 1 1 6 6 20 1 1 1 7 7 22 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 1 1 1 10 10 30 9 9 11 10 10 12 2 2 11 2 2 10 11 11 15 3 3 14 12 12 17 15 15 16 3 3 3 37 37 38 3 3 3 40 40 41 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 5 9 9 13 33 33 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 10 30 31 30 31 31 11 13 13 12 14 14 11 16 16 10 32 32 15 34 34 14 17 17 17 35 35 16 36 36 37 38 39 38 39 39 40 41 42 41 42 42 111.1882 110.4626 110.476 110.1817 124.8623 124.956 120.3454 120.3477 119.3037 111.1465 110.6294 112.3403 109.2834 106.3196 106.9269 111.1496 109.7836 110.8816 108.0814 109.5473 107.2792 111.3425 109.7753 109.5427 109.6277 109.4844 106.9665 111.3213 109.5386 109.757 109.4399 109.7212 106.9615 110.4546 110.0958 109.4984 110.1003 109.5018 107.1257 111.8713 110.9241 109.7254 109.9139 107.2303 106.9892 125.5874 124.7829 109.6297 106.1367 135.1016 118.7618 107.1077 130.2248 122.6675 106.9442 120.6155 132.4402 119.2074 119.5953 121.1793 119.5275 119.6963 120.7762 117.5526 121.4448 121.0024 121.0347 121.525 117.4353 111.5604 111.0708 110.7953 106.6236 109.1665 107.4483 111.5418 111.1147 110.7878 106.6652 109.1126 107.4435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 13 13 33 33 12 12 33 33 18 18 19 19 15 15 15 19 19 19 15 15 15 18 18 18 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 30 30 31 31 9 9 13 13 9 9 11 11 10 10 14 14 10 10 12 12 2 2 11 11 11 11 34 34 3 3 14 14 12 12 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 6 20 21 6 20 21 7 22 23 7 22 23 10 30 31 10 30 31 11 16 11 16 10 32 10 32 14 17 14 17 37 38 39 37 38 39 40 41 42 40 41 42 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 11 13 11 13 11 13 12 14 12 14 2 32 2 32 2 16 2 16 15 34 15 34 17 35 17 35 3 17 3 17 16 36 16 36 15 36 15 36 58.9529 -62.6453 177.9449 -178.0164 60.3853 -59.0244 -58.9735 -178.499 63.1371 178.0035 58.4781 -59.8859 60.0043 -63.1172 178.8867 -176.5515 60.327 -57.6691 -0.0124 -179.9964 179.985 0.001 0.0196 179.9625 -179.9778 -0.0349 150.026 -29.9988 -30.6214 149.3538 -41.8178 -160.6262 80.0306 138.8229 20.0144 -99.3288 -41.5353 -160.4131 80.226 137.824 18.9463 -100.4146 -55.7927 -177.3751 65.452 66.588 -54.9944 -172.1672 -178.3344 60.0832 -57.0896 55.8231 -65.3492 177.4971 176.3587 55.1864 -61.9674 -67.0588 171.7689 54.6152 52.3127 174.1177 -68.3543 173.9808 -64.2142 53.3139 -68.9662 52.8388 170.3669 -52.3189 -174.1212 68.346 68.9111 -52.8912 -170.424 -174.0137 64.184 -53.3488 44.9363 -135.0156 168.6281 -11.3238 -75.413 104.6351 -179.9465 0.0482 0.0116 -179.9937 179.9394 0.006 -0.0191 -179.9525 0.0005 179.986 -179.9952 -0.0097 179.9886 1.5128 -0.0173 -178.493 -179.9895 0.1846 0.0286 -179.7972 179.9997 0.0248 -1.5495 178.4756 -179.9802 -0.8165 -0.0053 179.1584 -0.0209 -179.2177 179.8058 0.609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11683 LenP2D= 37508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.27D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00413 0.00627 0.00641 0.00823 0.00957 0.01019 0.01055 0.01558 0.01621 0.01724 0.01962 0.02009 0.02028 0.02039 0.02072 0.02078 0.02107 0.02134 0.02152 0.02260 0.02318 0.02398 0.03119 0.03326 0.04073 0.04389 0.04536 0.04848 0.04973 0.05083 0.05628 0.05931 0.06131 0.06569 0.06731 0.07190 0.07245 0.07384 0.07507 0.07950 0.08009 0.08053 0.08516 0.08869 0.09107 0.09271 0.10158 0.11986 0.12384 0.13365 0.14947 0.15496 0.15915 0.15930 0.15963 0.15983 0.16000 0.16000 0.16008 0.16022 0.16033 0.16140 0.16321 0.18032 0.21178 0.22300 0.22368 0.23159 0.23639 0.24220 0.24451 0.24966 0.25119 0.25850 0.28105 0.29001 0.29094 0.29419 0.31486 0.32241 0.33661 0.33815 0.33868 0.33906 0.33942 0.33963 0.33992 0.34033 0.34071 0.34117 0.34145 0.34150 0.34157 0.34162 0.34194 0.34227 0.34278 0.34347 0.34641 0.34958 0.35419 0.35437 0.35570 0.35888 0.37098 0.38478 0.38949 0.40140 0.40956 0.41672 0.43897 0.44913 0.45763 0.45852 0.45970 0.47628 0.48369 0.50767 0.52758 RFO step: Lambda=-2.53421547D-07. 1 2 3 0.00177387 0.00000250 0.00000000 0.00000150 0.00000097 0.00000097 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.80327 2.80293 2.81519 2.65605 2.64771 1.92116 2.66356 2.76618 2.76632 2.91476 2.12514 2.08654 2.91420 2.09223 2.12534 2.92093 2.09240 2.09284 2.92126 2.09311 2.09266 2.09158 2.09800 2.84853 2.12169 2.09756 2.75148 2.63869 2.71493 2.67833 2.66363 2.05804 2.69066 2.06359 2.72638 2.65881 2.07155 2.06632 2.09980 2.08280 2.09893 2.09854 2.08291 2.09979 1.94851 1.96925 1.94664 1.89989 2.19169 2.19159 2.10216 2.08433 2.09619 1.93477 1.93430 1.88777 1.90560 1.92762 1.87285 1.93819 1.89133 1.94019 1.92282 1.90029 1.86988 1.93479 1.90971 1.89373 1.93202 1.91362 1.87872 1.93129 1.89679 1.91081 1.91046 1.93311 1.88032 1.92083 1.93154 1.90727 1.92952 1.90686 1.86684 1.98163 1.94525 1.85587 1.90194 1.91611 1.85859 2.22005 2.19935 1.86205 1.87156 2.31716 2.09441 1.87457 2.29154 2.11707 1.91669 2.11366 2.25281 2.08572 2.06692 2.13012 2.10951 2.09619 2.07746 2.06400 2.12577 2.09342 2.12765 2.09086 2.06467 1.95982 1.90899 1.95644 1.87941 1.87819 1.87761 1.95161 1.91254 1.95502 1.88369 1.87375 1.88453 1.02851 -1.09045 -3.13896 -3.04601 1.11822 -0.93030 -1.03098 3.13800 1.08759 3.03126 0.91706 -1.13336 1.06552 -1.09031 -3.10888 -3.00800 1.11935 -0.89922 0.00302 -3.14049 3.13712 -0.00639 -0.00532 -3.14025 -3.13942 0.00884 3.12575 -0.02336 0.01818 -3.13092 -1.05504 -3.14039 1.06184 2.05230 -0.03306 -2.11401 -1.04855 -3.13640 1.05570 2.12695 0.03910 -2.05198 -0.98370 -3.11935 1.11858 1.15206 -0.98360 -3.02885 -3.07575 1.07178 -0.97347 0.98451 -1.11368 3.11998 3.08009 0.98190 -1.06763 -1.15729 3.02771 0.97818 0.94101 3.07890 -1.15292 3.06363 -1.08167 0.96969 -1.14941 0.98847 3.03984 -0.93950 -3.07857 1.15469 1.15050 -0.98857 -3.03849 -3.06189 1.08223 -0.96770 0.90750 -2.30595 3.08681 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0.00038 0.00057 0.00063 0.00059 0.00078 0.00084 0.00047 0.00066 0.00072 -0.00068 -0.00090 -0.00092 -0.00081 -0.00102 -0.00105 -0.00086 -0.00108 -0.00111 -0.00189 -0.00223 -0.00211 -0.00245 -0.00202 -0.00235 -0.00021 -0.00056 0.00009 -0.00026 0.00017 0.00061 -0.00009 0.00035 -0.00006 0.00006 0.00024 0.00035 0.00001 0.00067 -0.00037 0.00028 0.00011 -0.00002 -0.00003 -0.00016 0.00071 0.00008 0.00004 -0.00058 -0.00038 -0.00046 0.00024 0.00016 -0.00026 -0.00019 -0.00013 -0.00006 2.80365 2.80316 2.81546 2.65604 2.64758 1.92114 2.66307 2.76623 2.76645 2.91459 2.12503 2.08654 2.91413 2.09218 2.12524 2.92094 2.09237 2.09282 2.92126 2.09311 2.09261 2.09153 2.09800 2.84847 2.12167 2.09752 2.75152 2.63865 2.71482 2.67834 2.66363 2.05803 2.69070 2.06358 2.72644 2.65877 2.07156 2.06636 2.09979 2.08272 2.09888 2.09862 2.08283 2.09964 1.94837 1.96869 1.94662 1.89986 2.19173 2.19157 2.10224 2.08459 2.09597 1.93479 1.93409 1.88765 1.90571 1.92777 1.87290 1.93794 1.89118 1.94019 1.92303 1.90039 1.87000 1.93463 1.90994 1.89376 1.93204 1.91358 1.87863 1.93116 1.89679 1.91101 1.91040 1.93314 1.88028 1.92074 1.93169 1.90718 1.92964 1.90674 1.86686 1.98151 1.94513 1.85588 1.90197 1.91639 1.85851 2.22045 2.19899 1.86199 1.87156 2.31706 2.09450 1.87460 2.29164 2.11695 1.91676 2.11376 2.25264 2.08575 2.06655 2.13047 2.10979 2.09604 2.07733 2.06409 2.12581 2.09329 2.12768 2.09083 2.06466 1.95990 1.90906 1.95631 1.87906 1.87807 1.87807 1.95190 1.91265 1.95468 1.88338 1.87369 1.88484 1.02860 -1.09037 -3.13875 -3.04652 1.11770 -0.93068 -1.03122 3.13776 1.08730 3.03190 0.91770 -1.13277 1.06760 -1.08809 -3.10652 -3.00658 1.12091 -0.89752 0.00302 -3.14061 3.13824 -0.00539 -0.00526 -3.14059 -3.14049 0.00738 3.12945 -0.01903 0.01762 -3.13085 -1.05771 3.14047 1.05898 2.05392 -0.03109 -2.11258 -1.04806 -3.13578 1.05608 2.12320 0.03547 -2.05585 -0.98379 -3.11954 1.11836 1.15178 -0.98397 -3.02925 -3.07581 1.07163 -0.97366 0.98511 -1.11293 3.12066 3.08048 0.98244 -1.06715 -1.15658 3.02857 0.97897 0.94139 3.07947 -1.15229 3.06422 -1.08089 0.97053 -1.14894 0.98913 3.04056 -0.94018 -3.07947 1.15376 1.14970 -0.98959 -3.03954 -3.06275 1.08115 -0.96880 0.90561 -2.30817 3.08470 -0.12908 -1.16905 1.90035 3.07732 -0.07595 -0.00331 3.12660 -3.07634 0.05834 0.00526 3.13994 0.00019 -3.13960 -3.13150 0.01189 -3.13932 -0.02796 -0.01061 3.10076 3.14016 -0.00036 -0.00371 3.13896 3.13641 0.00163 0.02619 -3.10859 -3.12819 0.00796 0.00665 -3.14039 -0.00555 3.14141 3.13499 -0.00124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000021 0.007970 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.448659e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 17 18 18 18 19 19 19 4 5 9 12 13 33 15 18 19 6 20 21 7 22 23 8 24 25 8 26 27 28 29 10 30 31 11 13 12 14 16 32 15 34 17 17 35 36 37 38 39 40 41 42 1.4834 1.4832 1.4897 1.4055 1.4011 1.0166 1.4095 1.4638 1.4639 1.5424 1.1246 1.1041 1.5421 1.1072 1.1247 1.5457 1.1073 1.1075 1.5459 1.1076 1.1074 1.1068 1.1102 1.5074 1.1227 1.11 1.456 1.3963 1.4367 1.4173 1.4095 1.0891 1.4238 1.092 1.4427 1.407 1.0962 1.0934 1.1112 1.1022 1.1107 1.1105 1.1022 1.1112 -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 = -0.0002|-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 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 4 4 5 12 12 13 15 15 18 1 1 1 6 6 20 1 1 1 7 7 22 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 1 1 1 10 10 30 9 9 11 10 10 12 2 2 11 2 2 10 11 11 15 3 3 14 12 12 17 15 15 16 3 3 3 37 37 38 3 3 3 40 40 41 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 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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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 13 13 33 33 12 12 33 33 18 18 19 19 15 15 15 19 19 19 15 15 15 18 18 18 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 30 30 31 31 9 9 13 13 9 9 11 11 10 10 14 14 10 10 12 12 2 2 11 11 11 11 34 34 3 3 14 14 12 12 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 6 20 21 6 20 21 7 22 23 7 22 23 10 30 31 10 30 31 11 16 11 16 10 32 10 32 14 17 14 17 37 38 39 37 38 39 40 41 42 40 41 42 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 11 13 11 13 11 13 12 14 12 14 2 32 2 32 2 16 2 16 15 34 15 34 17 35 17 35 3 17 3 17 16 36 16 36 15 36 15 58.9291 -62.4782 -179.8494 -174.5237 64.069 -53.3022 -59.071 179.7944 62.3141 173.6782 52.5436 -64.9367 61.0501 -62.4702 -178.1259 -172.3456 64.1342 -51.5216 0.1731 -179.9366 179.7437 -0.366 -0.3049 -179.9231 -179.8755 0.5063 179.0921 -1.3383 1.0417 -179.3887 -60.4492 180.0687 60.8388 117.5879 -1.8942 -121.1241 -60.0774 -179.7024 60.4873 121.8654 2.2405 -117.5699 -56.3616 -178.7258 64.0902 66.0081 -56.356 -173.5401 -176.2276 61.4082 -55.7758 56.4083 -63.8092 178.7616 176.4763 56.2588 -61.1705 -66.3076 173.4749 56.0457 53.9161 176.4078 -66.0577 175.5331 -61.9752 55.5593 -65.8563 56.6353 174.1699 -53.8295 -176.3892 66.1587 65.919 -56.6407 -174.0928 -175.4331 62.0071 -55.4449 51.9959 -132.1209 176.8612 -7.2556 -66.8662 109.0169 176.3296 -4.3195 -0.1949 179.1561 -176.2711 3.3077 0.3064 179.8852 0.0143 -179.8892 -179.4354 0.661 -179.8707 -1.6398 -0.5865 177.6444 179.9119 -0.0191 -0.2106 179.8585 179.6625 0.0885 1.4981 -178.076 -179.2104 0.4824 0.367 -179.9402 -0.3028 179.9999 179.6294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1912999999999 AuxInfo=1/0/N:18,19,8,6,7,17,16,4,5,14,13,9,10,15,11,12,2,3,1/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:42NNNCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s9;s10;s2s11;s2s10;s11;s3s14;s12;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s2;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.551232 0.000000 5.293518 5.532056 0.000000 1.469651 4.551181 5.668710 0.000000 1.469661 5.911040 6.330392 2.425094 0.000000 2.474028 5.857048 5.816699 1.529438 2.900339 0.000000 2.474200 6.999889 6.483057 2.900688 1.529580 2.504472 0.000000 2.922688 7.038254 6.776911 2.522017 2.521721 1.524532 1.524417 0.000000 1.462691 3.651345 5.645189 2.408807 2.409011 3.772906 3.773197 4.291512 0.000000 2.458974 2.192486 5.019151 2.891758 3.758621 4.285301 4.931347 5.207630 1.505478 0.000000 3.030077 2.230803 3.713970 3.391764 4.425521 4.474009 5.325600 5.567147 2.589792 1.406026 0.000000 4.302757 1.376711 4.176459 4.399328 5.728208 5.494445 6.639822 6.728536 3.703129 2.240173 1.396448 0.000000 3.635755 1.369001 5.957228 3.757141 4.863156 5.216376 6.087542 6.211344 2.539596 1.359431 2.260352 2.251655 0.000000 3.219937 3.557395 2.429602 3.714278 4.473124 4.384641 5.063595 5.402474 3.288264 2.601728 1.409030 2.414325 3.655112 0.000000 4.566438 4.121494 1.412540 4.885034 5.800607 5.352467 6.224964 6.460287 4.666791 3.799736 2.422604 2.763939 4.612676 1.399631 0.000000 5.406484 2.518248 3.714529 5.443876 6.834542 6.313538 7.582438 7.622414 4.987830 3.585835 2.453082 1.399313 3.621528 2.830305 2.429860 0.000000 5.488270 3.722958 2.426349 5.625263 6.839110 6.228446 7.376730 7.480231 5.355662 4.173435 2.800395 2.392015 4.597228 2.428282 1.393447 1.397875 0.000000 6.699358 6.429301 1.448297 7.100483 7.718322 7.248942 7.873876 8.201174 6.942849 6.216940 4.863098 5.061007 7.032594 3.703271 2.481922 4.281015 2.905444 0.000000 4.988561 6.343889 1.448298 5.355259 5.792535 5.170257 5.635815 5.932751 5.683391 5.400793 4.292689 5.068593 6.521424 2.908190 2.481952 4.867324 3.696671 2.499678 0.000000 2.122328 4.806740 6.718312 1.098534 2.709608 2.157699 3.315697 2.812392 2.673971 3.276616 4.090107 4.954108 3.844324 4.653447 5.849515 6.107420 6.472742 8.137680 6.451380 0.000000 2.140397 3.784083 5.198491 1.094702 3.393782 2.116242 3.890571 3.438547 2.687198 2.548825 2.800264 3.580971 3.251113 3.258300 4.276233 4.548251 4.819473 6.582418 5.100408 1.762217 0.000000 2.110478 6.222741 6.364926 3.375981 1.096823 3.887291 2.141034 3.454880 2.645495 4.031110 4.647215 5.990621 5.182012 4.596730 5.913866 7.071453 7.012204 7.671284 5.853405 3.712319 4.229662 0.000000 2.125053 6.162157 7.310120 2.717056 1.097996 3.323532 2.160801 2.819625 2.673799 4.093872 5.017449 6.213582 4.973999 5.305600 6.666674 7.426129 7.596812 8.705629 6.835775 2.538462 3.731101 1.767495 0.000000 3.416530 6.189088 6.432773 2.161951 3.879716 1.095804 3.452508 2.155763 4.565055 4.903529 5.084588 5.911591 5.636591 5.099299 5.937654 6.665863 6.656876 7.828403 5.833805 2.456169 2.441473 4.914742 4.115294 0.000000 2.767684 5.914509 4.928354 2.160379 3.342496 1.097674 2.814735 2.155328 4.095494 4.421070 4.268618 5.302718 5.466473 3.861311 4.651778 5.925561 5.619206 6.335461 4.173686 3.061918 2.418983 4.147809 4.026891 1.762862 0.000000 2.766898 7.120595 5.749536 3.341493 2.160326 2.813523 1.097507 2.154533 4.095000 5.090494 5.210376 6.556650 6.357401 4.665926 5.696177 7.347153 6.949304 7.088684 4.775019 4.019388 4.154021 2.435150 3.063417 3.818273 2.681051 0.000000 3.416599 7.963260 7.441478 3.880680 2.161874 3.453352 1.095846 2.156883 4.565193 5.849586 6.333232 7.661219 6.971331 6.079332 7.246325 8.634878 8.426383 8.798827 6.528431 4.107474 4.917231 2.481846 2.457526 4.281100 3.819855 1.762704 0.000000 3.895472 7.932954 7.071197 3.470244 3.470103 2.161415 2.161371 1.095413 5.313379 6.161560 6.367642 7.515297 7.194721 6.027741 6.944071 8.286815 8.007927 8.447531 6.061135 3.821148 4.257220 4.278142 3.827771 2.519552 2.445909 2.445414 2.520713 0.000000 3.374393 7.331868 7.732518 2.828603 2.828196 2.154923 2.154865 1.096890 4.547893 5.545257 6.122612 7.217756 6.390765 6.168765 7.294630 8.216958 8.227772 9.171004 6.968114 2.676665 3.793932 3.814493 2.684794 2.441550 3.056602 3.056055 2.443186 1.763728 0.000000 2.119822 3.975971 6.709632 2.698529 2.676237 4.121521 4.106741 4.504662 1.098446 2.144659 3.459449 4.360857 2.664887 4.326530 5.680631 5.722626 6.257065 8.008046 6.740634 2.495077 3.080578 3.014364 2.469750 4.777758 4.682923 4.668297 4.755966 5.587875 4.493308 0.000000 2.104597 4.152330 5.697951 3.364358 2.636685 4.573915 4.051151 4.891828 1.098047 2.109858 2.969898 4.114752 3.119421 3.470075 4.822835 5.325633 5.592401 6.905400 5.755966 3.683289 3.692011 2.395626 2.997956 5.470942 4.776842 4.240837 4.713750 5.866953 5.209988 1.765542 0.000000 4.173083 2.133118 7.033022 4.223952 5.216920 5.730983 6.521328 6.613050 2.980228 2.236093 3.326174 3.267002 1.081035 4.704989 5.693449 4.588967 5.644246 8.109881 7.557117 4.028217 3.850665 5.553485 5.101004 6.078082 6.147974 6.939442 7.313892 7.645791 6.619685 2.686945 3.544908 0.000000 5.514353 1.010769 6.271722 5.411926 6.858439 6.705898 7.956137 7.923912 4.580069 3.166660 3.205851 2.123161 2.116942 4.474682 4.863816 2.868112 4.222500 7.044136 7.179681 5.568009 4.598336 7.186613 7.039228 6.936913 6.791052 8.107613 8.913303 8.816034 8.161029 4.776751 5.073015 2.500740 0.000000 2.721206 4.392385 2.674702 3.472295 3.745780 3.963222 4.212407 4.742096 3.103563 2.941444 2.161755 3.397996 4.202540 1.085150 2.170057 3.915239 3.416148 4.025710 2.632217 4.471197 3.331401 3.777602 4.696381 4.835092 3.400081 3.706193 5.181858 5.325630 5.581175 4.189187 3.154018 5.171582 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 1.15938 0.83082 0.83208 0.76378 1.05245 1.05984 0.91227 0.20806 0.21791 0.01766 1.15906 0.83116 0.82793 0.69359 1.01636 0.99990 1.13736 0.14317 0.15531 0.40535 1.15898 0.83132 0.79677 0.70262 0.93249 0.93267 1.25975 0.04782 0.07463 0.46216 1.17427 0.81418 0.73072 0.61949 0.94926 0.90498 0.80463 0.19619 0.12671 0.04780 1.17429 0.81418 0.73282 0.60897 0.83892 0.90228 0.91253 0.11614 0.10572 0.16248 1.17425 0.81420 0.72459 0.61168 0.89116 0.88379 0.90564 0.12942 0.11929 0.16406 1.17425 0.81420 0.72473 0.60833 0.92189 0.88275 0.87573 0.17235 0.14122 0.08927 1.17425 0.81426 0.72541 0.59342 0.88936 0.91833 0.87130 0.13826 0.20500 0.08136 1.17425 0.81409 0.73031 0.64951 0.90307 0.84745 0.92206 0.13197 0.14903 0.19240 1.17419 0.81387 0.74537 0.33286 0.90092 0.90842 0.85596 -0.16636 -0.15272 0.19517 1.17420 0.81368 0.74922 0.44544 0.90368 0.93832 0.83307 -0.08060 -0.04210 0.14981 1.17422 0.81388 0.75752 0.26999 0.94782 0.82248 0.87188 -0.02837 0.00951 0.17261 1.17426 0.81409 0.74918 0.52465 0.82309 0.97843 0.84113 0.16832 0.18862 0.23359 1.17424 0.81388 0.74155 0.57548 0.92279 0.91972 0.81716 0.15684 0.18537 0.26113 1.17434 0.81399 0.76154 0.29223 0.93716 0.83155 0.83058 -0.14780 -0.08869 0.09577 1.17429 0.81410 0.74272 0.53631 0.90377 0.92640 0.81822 0.10220 0.12038 0.24392 1.17428 0.81405 0.74593 0.53990 0.92312 0.91663 0.81535 0.16240 0.05901 0.23639 1.17423 0.81439 0.73455 0.69155 0.81860 0.94072 0.94489 0.10787 0.22913 0.21306 1.17423 0.81439 0.73495 0.69122 0.87731 0.87330 0.95311 0.15337 0.17093 0.22480 0.52038 0.30344 0.51942 0.23438 0.52121 0.26316 0.52054 0.30813 0.51914 0.28844 0.51629 0.27541 0.51674 0.27665 0.51912 0.28878 0.52082 0.26495 0.51883 0.28835 0.52172 0.29059 0.51896 0.25646 0.51895 0.21101 0.50010 0.20505 0.51640 0.20815 0.52145 0.25446 0.52061 0.24421 0.51603 0.24634 0.51662 0.26039 0.52003 0.26529 0.51546 0.24708 0.51707 0.26240 0.51961 0.26024 -0.1033 0.8523 -0.5652 1.0278 -105.8098 -95.3014 -116.6181 0.6557 2.9134 -3.9043 0.1000 10.6084 -10.7084 0.6557 2.9134 -3.9043 -45.5350 69.2652 5.0131 -41.1087 7.4061 -4.5989 -0.4148 8.1187 -10.6922 12.2704 -4633.4146 -2133.9396 -562.3012 -0.0468 43.4893 -49.5261 -57.2573 1.6266 2.0876 -1117.2533 -891.9635 -524.9991 -35.9362 23.3223 -16.8282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1912999999999 AuxInfo=1/0/N:18,19,8,6,7,17,16,4,5,14,13,9,10,15,11,12,2,3,1/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:42NNNCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s9;s10;s2s11;s2s10;s11;s3s14;s12;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s2;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.706868 0.000000 5.487098 5.627591 0.000000 1.483429 4.797238 5.981170 0.000000 1.483247 6.075138 6.462544 2.454283 0.000000 2.491729 6.097778 6.144494 1.542426 2.929365 0.000000 2.494268 7.178598 6.629132 2.934447 1.542130 2.533310 0.000000 2.942483 7.277450 7.048057 2.542784 2.539616 1.545689 1.545862 0.000000 1.489736 3.746514 5.722232 2.476842 2.457939 3.836367 3.825327 4.362192 0.000000 2.507020 2.288987 5.087193 3.010719 3.813424 4.385331 4.989541 5.306406 1.507376 0.000000 3.186833 2.290759 3.750171 3.650651 4.553472 4.706491 5.459441 5.776339 2.654438 1.456021 0.000000 4.487639 1.405523 4.246036 4.699816 5.896632 5.785547 6.824275 6.997605 3.796529 2.328832 1.436679 0.000000 3.708936 1.401110 6.023474 3.887417 4.966442 5.340206 6.195855 6.350994 2.587873 1.396334 2.288528 2.282867 0.000000 3.380142 3.630524 2.464385 3.979502 4.580854 4.637873 5.180005 5.612909 3.334598 2.632697 1.417313 2.471658 3.688272 0.000000 4.755227 4.219359 1.409494 5.203922 5.931544 5.672809 6.368027 6.724026 4.741177 3.870623 2.454323 2.836891 4.678849 1.423837 0.000000 5.603529 2.564593 3.767934 5.778395 7.003715 6.652448 7.773548 7.924523 5.079243 3.673665 2.480903 1.409531 3.669313 2.877742 2.491339 0.000000 5.694457 3.779915 2.471439 5.973218 7.002311 6.589971 7.564202 7.792548 5.440673 4.250148 2.822060 2.417488 4.644798 2.470319 1.442736 1.406983 0.000000 6.926206 6.531883 1.463797 7.330990 7.920645 7.429584 8.030426 8.381844 7.121926 6.359221 4.947971 5.127159 7.145487 3.804566 2.494051 4.281374 2.875010 0.000000 5.130931 6.433465 1.463876 5.766799 5.819626 5.709838 5.765670 6.338504 5.625482 5.376045 4.276988 5.144268 6.536676 2.859693 2.481303 4.972621 3.808109 2.536750 0.000000 2.156738 5.120146 7.057863 1.124574 2.751847 2.187155 3.363048 2.833618 2.790299 3.456405 4.394525 5.310885 4.047630 4.945017 6.202138 6.498308 6.864544 8.403987 6.870631 0.000000 2.107309 3.969566 5.538105 1.104148 3.396041 2.188146 3.930329 3.504488 2.655392 2.581001 3.024121 3.857333 3.279359 3.518138 4.618625 4.887176 5.188124 6.802532 5.587879 1.795153 0.000000 2.112022 6.292976 6.401401 3.400517 1.107161 3.929188 2.186638 3.502870 2.629161 4.009487 4.676665 6.053866 5.210986 4.607978 5.937774 7.125154 7.060053 7.857122 5.684282 3.748473 4.207271 0.000000 2.160911 6.391570 7.491835 2.755625 1.124684 3.358935 2.182993 2.827846 2.779153 4.211587 5.208278 6.447035 5.143932 5.467121 6.855996 7.662615 7.821706 8.949544 6.918610 2.574394 3.749443 1.795691 0.000000 3.442907 6.461889 6.803810 2.177306 3.926998 1.107251 3.502476 2.196560 4.644611 5.025862 5.344454 6.241543 5.780747 5.379600 6.303234 7.060104 7.074705 7.993259 6.488424 2.487624 2.529711 4.972482 4.168810 0.000000 2.760131 6.088238 5.237465 2.165594 3.345106 1.107483 2.819699 2.183238 4.107676 4.458899 4.433241 5.528215 5.525420 4.068357 4.934192 6.205898 5.937539 6.474647 4.759776 3.093691 2.479427 4.160794 4.047472 1.787693 0.000000 2.763706 7.219096 5.824214 3.349105 2.167728 2.817658 1.107624 2.181154 4.098694 5.082361 5.261641 6.655553 6.394356 4.705009 5.755322 7.447684 7.050494 7.187203 4.830182 4.050512 4.160793 2.482274 3.092460 3.840078 2.651976 0.000000 3.445271 8.150462 7.546241 3.931913 2.177966 3.503000 1.107388 2.197610 4.627702 5.915532 6.459456 7.841071 7.098227 6.172020 7.357431 8.812673 8.589118 8.937529 6.573192 4.172768 4.973556 2.526333 2.481646 4.359127 3.843253 1.788958 0.000000 3.939678 8.189309 7.384211 3.508131 3.504832 2.195884 2.194565 1.106816 5.399357 6.275508 6.594852 7.806237 7.346194 6.264719 7.240585 8.618683 8.357515 8.637630 6.567191 3.849103 4.354329 4.351664 3.842307 2.560353 2.510392 2.506062 2.559992 0.000000 3.372061 7.583829 8.010899 2.829851 2.826624 2.180566 2.180410 1.110214 4.610051 5.646884 6.340506 7.500221 6.539191 6.382353 7.569064 8.537514 8.554626 9.364016 7.366218 2.662515 3.842925 3.840495 2.655769 2.499936 3.095153 3.093492 2.500042 1.781739 0.000000 2.168741 4.054747 6.818217 2.787633 2.777551 4.233059 4.227680 4.636617 1.122750 2.152492 3.536785 4.453565 2.697833 4.398863 5.782371 5.821981 6.358841 8.201216 6.743805 2.630841 3.056127 3.043293 2.626840 4.905558 4.746519 4.743221 4.896128 5.732582 4.614402 0.000000 2.093190 4.285095 5.704413 3.401078 2.591257 4.583744 4.001581 4.878407 1.109981 2.153354 3.020010 4.211119 3.232269 3.466518 4.838851 5.401248 5.637611 7.108304 5.491687 3.761550 3.668545 2.272073 3.016530 5.505431 4.739729 4.153277 4.658075 5.867757 5.187522 1.788874 0.000000 4.184935 2.173871 7.103154 4.265568 5.276152 5.781251 6.586823 6.689460 2.993151 2.247882 3.357518 3.311467 1.089066 4.737108 5.766157 4.656989 5.706909 8.234553 7.565124 4.133633 3.782824 5.555150 5.221157 6.143510 6.145362 6.944204 7.407201 7.732714 6.699868 2.666123 3.648539 0.000000 5.667424 1.016635 6.384325 5.654506 7.024778 6.952564 8.141202 8.171056 4.676086 3.265369 3.274012 2.161388 2.157257 4.560641 4.980342 2.936365 4.298733 7.148407 7.302047 5.879218 4.783261 7.258771 7.270506 7.220014 6.973811 8.212591 9.109335 9.081933 8.422782 4.850920 5.214189 2.557258 0.000000 2.815532 4.451741 2.741306 3.624982 3.795080 4.103235 4.260208 4.855586 3.106471 2.927891 2.162113 3.451024 4.210193 1.092005 2.206767 3.968869 3.477104 4.199185 2.535209 4.644670 3.462728 3.766220 4.787968 4.987597 3.502832 3.695095 5.208885 5.468115 5.690315 4.223648 3.113494 5.168277 5.433681 0.000000 6.591694 2.917361 4.642983 6.672335 8.012612 7.571598 8.811938 8.896221 5.988401 4.521912 3.483475 2.194721 4.229698 3.973844 3.479859 1.096216 2.172797 4.900844 5.941005 7.313099 5.718340 8.153201 8.613596 7.887996 7.158904 8.517701 9.857698 9.593011 9.465698 6.629269 6.338520 5.091181 2.905940 5.065010 0.000000 6.734501 4.696222 2.706609 6.974131 8.018803 7.482147 8.494408 8.697261 6.528838 5.340420 3.915502 3.403080 5.672052 3.461139 2.201134 2.152629 1.093448 2.506503 4.164461 7.886234 6.172169 8.061394 8.869878 7.917628 6.753721 7.909683 9.513788 9.186260 9.501379 7.452286 6.696963 6.714418 5.073685 4.388788 2.472537 0.000000 7.464809 6.553016 2.147377 7.972536 8.480366 8.234794 8.743045 9.188894 7.457248 6.602465 5.178218 5.178747 7.274955 4.179426 2.838747 4.206767 2.878272 1.111165 3.275438 9.007427 7.409630 8.322928 9.483903 8.833553 7.338433 7.931096 9.637436 9.524226 10.136523 8.514884 7.355193 8.352894 7.087811 4.697897 4.691009 2.323430 0.000000 7.465772 7.551925 2.104293 7.906921 8.318504 7.835558 8.264110 8.658817 7.799685 7.188016 5.827480 6.147169 8.077030 4.568629 3.399242 5.368326 3.961535 1.102168 2.573974 9.010934 7.483280 8.215383 9.392990 8.420828 6.817864 7.328896 9.098888 8.797300 9.694618 8.904478 7.724134 9.163261 8.207511 4.748080 6.002862 3.595092 1.787019 0.000000 7.255963 6.543459 2.144647 7.446467 8.353830 7.495131 8.425067 8.582484 7.488814 6.608062 5.181764 5.170292 7.272025 4.186102 2.838164 4.189808 2.862842 1.110708 3.294356 8.498433 6.805885 8.422574 9.343072 7.916378 6.538995 7.633227 9.388723 8.806709 9.542509 8.525568 7.626938 8.349891 7.072115 4.698928 4.666550 2.295040 1.793103 1.785471 0.000000 4.492554 6.383060 2.141154 4.971820 5.150309 4.725644 4.920067 5.350973 5.236749 5.125924 4.181382 5.183262 6.344715 2.834500 2.811999 5.197192 4.177218 3.295639 1.110498 6.089506 4.869858 5.181399 6.243964 5.479693 3.730449 3.984932 5.767159 5.519467 6.403977 6.321031 5.251442 7.328508 7.290412 2.294198 6.206265 4.663621 4.171547 3.363373 3.793687 0.000000 6.124454 7.481702 2.106973 6.726785 6.699785 6.506588 6.478437 7.043736 6.692167 6.478153 5.363013 6.160599 7.631590 3.947465 3.393327 5.850090 4.578318 2.577921 1.102231 7.839276 6.580948 6.536628 7.815891 7.246717 5.498132 5.463354 7.203768 7.130294 8.112035 7.807773 6.521840 8.664687 8.321868 3.621898 6.749130 4.717500 3.348501 2.136864 3.360090 1.789318 0.000000 4.877600 6.404085 2.144073 5.773966 5.416728 5.872948 5.511231 6.331685 5.239855 5.152281 4.201818 5.199779 6.371700 2.856548 2.818114 5.204590 4.176963 3.272363 1.111161 6.825114 5.717718 5.086838 6.512604 6.774787 5.044403 4.598110 6.230121 6.656337 7.312292 6.352645 4.902734 7.357099 7.311314 2.351827 6.211749 4.655519 3.738543 3.341246 4.169316 1.790018 1.790400 0.000000 0.4808859 0.2564124 0.1861432 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= 234 234 234 234 234 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11599 LenP2D= 37014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.36D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 234 234 234 234 234 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -786.282547200928 -786.376449205151 -0.093902004223 -786.590180883474 -0.213731678322 -786.601054513099 -0.010873629626 -786.646957992048 -0.045903478949 -786.648099173580 -0.001141181532 -786.648184241730 -0.000085068151 -786.648214439063 -0.000030197332 -786.648215844497 -0.000001405434 -786.648045910401 0.000169934096 -786.648046418490 -0.000000508088 -786.648046239273 0.000000179217 -786.648046544962 -0.000000305689 -786.648046547576 -0.000000002614 -786.648046547958 -0.000000000382 -786.648046548017 -0.000000000059 -786.648046548040 -0.000000000023 -786.648046548 17 7.839029457025e+02 -4.755806436629e+03 1.722103587547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06582870e-02 3.35304485e-01 -2.22359462e-01 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 7 7 7 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 -0.003267737 -0.004378426 0.000222118 -0.024449008 0.029494698 -0.014493549 -0.000386029 0.002160070 -0.001965320 -0.002576585 -0.012945727 -0.009512885 -0.003517053 -0.013254234 0.001362940 0.002209520 -0.001567596 -0.001784286 0.002448512 -0.001728357 0.001834074 0.001556024 -0.002957841 -0.001868429 -0.018055808 0.002133782 0.003686916 0.055123048 -0.015231919 0.021830976 -0.005979045 -0.026736985 0.002439602 -0.025256695 0.007994807 -0.011705739 0.003016636 0.020808389 -0.003168286 0.011748273 0.000564725 0.004358799 0.010806141 -0.030680186 0.011633801 -0.002720863 0.001009164 0.000332792 -0.023478936 0.022427189 -0.011260960 -0.000634348 -0.001526859 -0.002713675 0.000160057 -0.001198048 0.003690175 0.010794296 0.011110544 -0.002687636 -0.007523990 0.005062766 0.005168565 -0.003619068 0.002274343 0.006458101 0.011912111 0.010437654 -0.001503541 -0.000083952 0.002456816 -0.007569030 -0.005850090 -0.003111024 0.001649947 -0.005579983 -0.003338743 0.001770508 0.006194658 -0.001461905 0.004844417 0.003174131 -0.006364731 -0.003153140 0.006340618 0.005112181 -0.001559001 0.008777592 0.011855892 -0.000557604 0.003801945 -0.005113448 0.007718242 0.005299565 0.001666396 0.001307438 -0.003521726 0.004202918 -0.002013733 0.004259774 -0.002743882 0.000578542 -0.005840952 0.003907715 -0.003165110 -0.003632889 -0.004676177 -0.000766579 -0.003852228 0.005712361 0.002882541 0.002145397 -0.005179325 0.001824697 -0.011709563 -0.001497031 -0.007109396 0.005806695 0.003635382 -0.003693198 -0.004491744 -0.004384886 -0.000666549 0.010453297 -0.003950461 0.007322453 0.055123048 0.010155889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.670041653659 -786.670058192014 -0.000016538355 -786.670057958583 0.000000233431 -786.670058275861 -0.000000317278 -786.670058287145 -0.000000011284 -786.670058291067 -0.000000003922 -786.670058291253 -0.000000000186 -786.670058291237 0.000000000016 -786.670058291221 0.000000000016 -786.670058291 9 7.825736172361e+02 -4.697363760124e+03 1.693652666931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.025854 -13.999425 -13.972670 -9.920923 -9.916834 -9.916165 -9.913792 -9.913591 -9.910031 -9.904786 -9.897560 -9.890185 -9.882973 -9.881699 -9.881489 -9.881147 -9.881061 -9.877568 -9.870170 -0.878248 -0.845190 -0.826442 -0.739258 -0.715036 -0.692975 -0.664737 -0.657813 -0.652734 -0.633990 -0.607974 -0.585177 -0.548282 -0.544048 -0.534769 -0.510099 -0.485781 -0.478399 -0.467695 -0.441777 -0.426691 -0.420837 -0.407213 -0.397084 -0.396215 -0.387844 -0.384027 -0.374043 -0.363004 -0.357053 -0.355012 -0.348968 -0.346946 -0.342577 -0.337715 -0.332103 -0.329005 -0.320868 -0.313834 -0.304133 -0.288936 -0.284932 -0.275913 -0.269390 -0.260866 -0.258055 -0.225699 -0.212008 -0.165507 -0.150479 -0.134544 -0.025751 0.020896 0.036332 0.061671 0.084554 0.091585 0.098172 0.098655 0.108244 0.113244 0.115507 0.116676 0.121944 0.131394 0.136167 0.138636 0.143688 0.146666 0.152235 0.155832 0.157053 0.166468 0.169935 0.174974 0.176777 0.182432 0.189437 0.193586 0.197981 0.199401 0.205820 0.211540 0.213226 0.215585 0.222174 0.222827 0.231261 0.236095 0.242277 0.243292 0.248597 0.253529 0.260173 0.272386 0.289624 0.294888 0.299793 0.307349 0.314948 0.323877 0.324361 0.335000 0.341157 0.344792 0.349798 0.350924 0.354845 0.362850 0.363308 0.368808 0.372087 0.378787 0.382779 0.396951 0.402480 0.406811 0.416146 0.418479 0.422505 0.435016 0.437644 0.438944 0.445880 0.451432 0.458622 0.470067 0.479116 0.488708 0.494735 0.505848 0.521187 0.533041 0.535066 0.547512 0.555147 0.569256 0.586999 0.593733 0.608516 0.619154 0.633853 0.667422 0.678634 0.694446 0.702337 0.729646 0.749664 0.775926 0.789391 0.816281 0.824710 0.843302 0.849711 0.858015 0.860661 0.889524 0.923609 0.929218 0.936552 0.951400 0.972783 0.982458 0.991725 1.007993 1.016022 1.031276 1.038269 1.044565 1.049655 1.058704 1.071658 1.086754 1.113281 1.117650 1.122833 1.128289 1.146290 1.153658 1.159650 1.165688 1.178005 1.189903 1.202025 1.208672 1.239523 1.257611 1.290786 1.325295 1.342205 1.366700 1.401687 1.429168 1.453541 1.471438 1.498233 1.602715 1.611368 22.350294 22.509263 22.539379 22.546682 22.585005 22.600293 22.608688 22.616549 22.623820 22.656106 22.680874 22.686309 22.693073 22.764808 22.777245 22.834162 31.509586 31.567570 31.586501 22.045535 22.047575 22.048921 15.957187 15.958067 15.955487 15.958048 15.953785 15.957659 15.958342 15.958162 15.955180 15.952308 15.953862 15.955373 15.958708 15.957604 15.957751 15.953229 1.819025 1.818643 1.693388 1.581144 1.444979 1.574212 1.435713 1.596781 1.524550 1.592508 1.559761 1.554009 1.407366 1.468336 1.536131 1.557972 1.404445 1.188421 1.361929 1.385193 1.278921 1.178080 1.364423 1.018216 1.119446 1.193427 1.084189 1.207920 1.129613 1.228829 1.176961 0.996719 1.387598 1.244080 1.347692 1.219826 1.248771 1.442232 1.362448 1.420563 1.126292 1.126679 1.399343 1.158686 1.369117 1.397966 1.170753 1.394329 1.319772 1.652485 1.574147 1.435147 1.671404 1.574224 1.231935 1.429143 1.054385 1.094166 1.196674 1.175863 1.186022 1.075320 1.178047 1.163968 1.255754 1.079157 1.315151 1.404610 1.392426 0.867145 1.111934 1.221407 1.187878 1.404392 1.272298 1.263986 1.295893 1.314459 1.412591 1.395407 1.345715 1.272157 1.305465 1.296613 1.341080 1.287983 1.198129 1.558147 1.472940 1.369470 1.440857 1.418197 1.367696 1.698179 1.375826 1.509163 1.654890 1.424741 1.505753 1.598621 1.948977 1.986046 1.945861 1.118061 1.356979 1.546613 1.808170 1.629868 1.592881 1.950042 1.917809 1.605779 1.627769 1.763802 1.924329 1.574633 1.745994 2.068386 1.911758 1.934745 2.174776 2.135011 2.417023 2.174127 2.207951 2.209063 2.383533 1.704287 2.172113 2.396008 2.221761 1.944433 2.200866 1.840088 2.196637 2.141619 2.173855 1.946936 2.187638 2.125715 2.421198 2.945989 2.402690 2.505605 2.240556 2.244996 2.124498 2.411349 2.593681 2.086749 2.515573 2.559231 2.701793 3.020713 2.836123 2.624290 2.644853 2.727726 2.841477 2.678976 3.016986 2.965557 2.986911 2.989445 2.800812 2.834244 2.941822 2.793299 2.899817 2.701164 2.638070 2.528157 2.709738 2.565982 2.594799 2.799966 2.761257 2.648030 2.798424 2.667590 2.747186 2.756794 2.697243 2.788146 2.751042 2.756687 2.774308 2.753964 3.079185 2.897270 2.752627 2.840640 2.932989 3.654372 2.859410 3.224903 4.042813 4.005456 57.407599 57.412826 57.396309 57.402125 57.394166 57.412673 57.399673 57.410057 57.405283 57.403045 57.379769 57.389399 57.387107 57.398862 57.392627 57.384490 80.072894 80.073289 80.069612 7.825736172361D+02 PT75540.400S 2017-04-28T09:20:45.000+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 N N N 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 -0.054250 -0.369191 -0.199196 -0.368243 -0.368308 -0.418068 -0.404711 -0.410951 -0.514139 0.392315 0.115293 0.188475 -0.495371 -0.568174 0.499329 -0.382306 -0.387056 -0.668995 -0.667606 0.176183 0.246201 0.215631 0.171325 0.192416 0.208301 0.206611 0.192101 0.214231 0.192816 0.187694 0.224579 0.270041 0.294855 0.275453 0.224089 0.235179 0.237628 0.222988 0.214682 0.237458 0.220534 0.220157 0.00000 -9.91616 -9.91379 -9.91359 -9.91003 -9.90479 -9.89756 -9.89018 -9.88297 -9.88170 -9.88149 -9.88115 -9.88106 -9.87757 -9.87017 -0.87825 -0.84519 -0.82644 -0.73926 -0.71504 -0.69298 -0.66474 -0.65781 -0.65273 -0.63399 -0.60797 -0.58518 -0.54828 -0.54405 -0.53477 -0.51010 -0.48578 -0.47840 -0.46769 -0.44178 -0.42669 -0.42084 -0.40721 -0.39708 -0.39622 -0.38784 -0.38403 -0.37404 -0.36300 -0.35705 -0.35501 -0.34897 -0.34695 -0.34258 -0.33772 -0.33210 -0.32900 -0.32087 -0.31383 -0.30413 -0.28894 -0.28493 -0.27591 -0.26939 -0.26087 -0.25805 -0.22570 -0.21201 -0.16551 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-0.09915 -0.05775 0.17109 1.17428 0.81396 0.75475 0.31087 0.93969 0.80584 0.86061 -0.06628 0.00417 0.18372 1.17434 0.81414 0.75008 0.52882 0.80797 0.96103 0.82984 0.15952 0.18520 0.25220 1.17425 0.81392 0.73791 0.59811 0.90693 0.91635 0.82447 0.15019 0.17074 0.28429 1.17440 0.81404 0.76095 0.32547 0.92694 0.82339 0.81751 -0.15751 -0.08184 0.16771 1.17432 0.81412 0.74264 0.54325 0.90357 0.92021 0.80881 0.08529 0.12107 0.25151 1.17432 0.81412 0.74430 0.54845 0.90812 0.90267 0.81823 0.14842 0.03336 0.26978 1.17426 0.81439 0.73297 0.70018 0.81655 0.92544 0.94134 0.11323 0.21613 0.21349 1.17426 0.81439 0.73334 0.70077 0.87747 0.87575 0.93020 0.15451 0.18122 0.20767 0.51024 0.32536 0.51535 0.24359 0.51731 0.27584 0.51007 0.32752 0.51406 0.29659 0.51183 0.28360 0.51232 0.28871 0.51413 0.29777 0.51581 0.27398 0.51313 0.29950 0.51141 0.30716 0.51362 0.27074 0.51586 0.21749 0.49566 0.20838 0.51369 0.21225 0.51621 0.26604 0.51873 0.24955 0.51142 0.26352 0.51382 0.27440 0.51165 0.26271 0.51115 0.25823 0.51416 0.27588 0.51105 0.26010 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 N N N 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 -0.075090 -0.401915 -0.171293 -0.361369 -0.353644 -0.397186 -0.390614 -0.398742 -0.499263 0.382909 0.114906 0.218376 -0.463159 -0.577161 0.428935 -0.364806 -0.361753 -0.647977 -0.649581 0.164406 0.241061 0.206845 0.162408 0.189357 0.204566 0.198968 0.188100 0.210208 0.187369 0.181433 0.215641 0.266654 0.295966 0.274056 0.217746 0.231721 0.225066 0.211783 0.225643 0.230625 0.209954 0.228850 0.00000 -1.50092587e-01 1.04447322e-01 -1.35336911e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3815 0.2655 -0.3440 0.5782 -104.7451 -93.9869 -117.9228 1.8765 3.6933 -4.3792 0.8065 11.5647 -12.3712 1.8765 3.6933 -4.3792 -51.6702 63.9348 3.7904 -48.4377 2.3530 -10.4119 4.0741 5.8359 -7.8812 10.5161 -4947.6850 -2146.9113 -583.6199 20.5187 113.5080 -33.5606 -51.7991 55.6154 17.5662 -1151.5858 -970.3082 -543.9240 -18.1169 41.6658 -14.1452 0 -786.6700583 3.468E-9 3.809E-5 0.5996364,8.5980671,-9.1977035,1.3951232,2.7458734,-3.2558062 C01 [X(C16H23N3)] -0.1500926 0.1044473 -0.1353369 @ -0.000010248 -0.000078545 0.000041594 0.000059981 -0.000010285 -0.000022922 -0.000043766 0.000217757 0.000117336 0.000042634 0.000025244 -0.000071411 0.000046225 0.000011564 0.000023058 -0.000015924 0.000028950 -0.000013242 0.000007203 -0.000003036 0.000011974 -0.000008417 -0.000020533 -0.000004763 -0.000018635 0.000086230 0.000033483 0.000015776 -0.000056092 -0.000008743 -0.000072951 0.000045949 -0.000001055 0.000049222 0.000016697 0.000028724 -0.000059218 0.000000753 0.000028692 0.000012064 -0.000014726 -0.000033217 -0.000001308 -0.000165996 -0.000029333 0.000007890 -0.000023243 -0.000005832 0.000005588 0.000008664 0.000031378 -0.000011154 -0.000027947 -0.000114702 0.000034722 -0.000058374 0.000023876 -0.000015592 -0.000023189 0.000017053 0.000002906 0.000001285 0.000004782 -0.000002243 0.000003119 -0.000014029 -0.000019589 -0.000023045 -0.000005659 -0.000000537 -0.000020975 0.000003428 0.000002334 0.000006774 0.000000594 -0.000006358 0.000001783 -0.000008786 -0.000014047 -0.000015635 -0.000017772 0.000006679 0.000014423 0.000000149 -0.000005667 0.000007483 0.000002994 -0.000008250 -0.000017427 -0.000005968 0.000017638 0.000006734 -0.000004253 0.000017440 -0.000014745 -0.000016306 -0.000003896 0.000001883 0.000036845 0.000013787 0.000032825 0.000006107 -0.000005825 -0.000008804 0.000005628 -0.000020306 -0.000008979 -0.000009411 -0.000005964 -0.000006982 -0.000005099 -0.000012422 0.000041894 0.000027801 -0.000004410 0.000030376 0.000011641 0.000012902 -0.000027765 -0.000006754 0.000013980 0.000022941 -0.000019011 -0.000002243 0.000012994 -0.000038866 234.1912999999999 AuxInfo=1/0/N:18,19,8,6,7,17,16,4,5,14,13,9,10,15,11,12,2,3,1/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:42NNNCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s9;s10;s2s11;s2s10;s11;s3s14;s12;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s2;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000023288 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H23N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.1912999999999 0 1 AuxInfo=1/0/N:18,19,8,6,7,17,16,4,5,14,13,9,10,15,11,12,2,3,1/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:42NNNCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s9;s10;s2s11;s2s10;s11;s3s14;s12;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s2;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15931.inp" -scrdir="/scratch/" chk=000023288-Freq.chk nprocshared=8 mem=31GB #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 000023288 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 14 14 14 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 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000053 0.052185 0.018157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.577854e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1434.4673856461 236 548 236 70 70 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 42 42 42 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 0 234.1912999999999 AuxInfo=1/0/N:18,19,8,6,7,17,16,4,5,14,13,9,10,15,11,12,2,3,1/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:42NNNCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s9;s10;s2s11;s2s10;s11;s3s14;s12;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s2;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.706868 0.000000 5.487098 5.627591 0.000000 1.483428 4.797237 5.981170 0.000000 1.483248 6.075138 6.462544 2.454283 0.000000 2.491728 6.097777 6.144494 1.542426 2.929365 0.000000 2.494267 7.178598 6.629132 2.934447 1.542130 2.533309 0.000000 2.942483 7.277451 7.048058 2.542785 2.539617 1.545689 1.545863 0.000000 1.489736 3.746514 5.722232 2.476841 2.457939 3.836367 3.825327 4.362192 0.000000 2.507020 2.288987 5.087193 3.010719 3.813425 4.385330 4.989541 5.306406 1.507376 0.000000 3.186833 2.290758 3.750171 3.650651 4.553473 4.706491 5.459441 5.776340 2.654439 1.456021 0.000000 4.487640 1.405524 4.246035 4.699816 5.896633 5.785547 6.824275 6.997605 3.796529 2.328832 1.436678 0.000000 3.708937 1.401110 6.023474 3.887417 4.966443 5.340206 6.195854 6.350995 2.587873 1.396334 2.288528 2.282868 0.000000 3.380142 3.630525 2.464385 3.979501 4.580854 4.637873 5.180004 5.612909 3.334598 2.632697 1.417313 2.471658 3.688272 0.000000 4.755226 4.219359 1.409494 5.203921 5.931544 5.672809 6.368026 6.724026 4.741176 3.870623 2.454323 2.836891 4.678850 1.423837 0.000000 5.603529 2.564594 3.767933 5.778395 7.003716 6.652449 7.773548 7.924523 5.079243 3.673665 2.480903 1.409531 3.669313 2.877742 2.491339 0.000000 5.694457 3.779915 2.471439 5.973219 7.002312 6.589971 7.564202 7.792548 5.440673 4.250148 2.822060 2.417488 4.644799 2.470319 1.442737 1.406983 0.000000 6.926206 6.531884 1.463798 7.330990 7.920645 7.429584 8.030426 8.381845 7.121926 6.359221 4.947972 5.127159 7.145488 3.804567 2.494051 4.281374 2.875011 0.000000 5.130931 6.433466 1.463876 5.766799 5.819626 5.709838 5.765669 6.338504 5.625483 5.376046 4.276989 5.144268 6.536677 2.859694 2.481303 4.972621 3.808110 2.536751 0.000000 2.156738 5.120145 7.057863 1.124574 2.751847 2.187155 3.363048 2.833618 2.790299 3.456405 4.394525 5.310885 4.047630 4.945017 6.202137 6.498308 6.864545 8.403988 6.870631 0.000000 2.107309 3.969566 5.538105 1.104148 3.396041 2.188146 3.930329 3.504488 2.655392 2.581001 3.024121 3.857333 3.279360 3.518138 4.618625 4.887177 5.188125 6.802533 5.587879 1.795153 0.000000 2.112023 6.292977 6.401401 3.400518 1.107162 3.929188 2.186637 3.502871 2.629161 4.009488 4.676666 6.053866 5.210986 4.607978 5.937774 7.125154 7.060054 7.857123 5.684282 3.748474 4.207272 0.000000 2.160912 6.391570 7.491835 2.755625 1.124684 3.358936 2.182993 2.827847 2.779153 4.211587 5.208279 6.447036 5.143932 5.467121 6.855996 7.662616 7.821707 8.949545 6.918610 2.574395 3.749443 1.795691 0.000000 3.442906 6.461889 6.803810 2.177307 3.926998 1.107251 3.502476 2.196559 4.644610 5.025862 5.344454 6.241543 5.780747 5.379600 6.303234 7.060104 7.074705 7.993260 6.488424 2.487625 2.529710 4.972482 4.168811 0.000000 2.760130 6.088238 5.237465 2.165595 3.345106 1.107484 2.819699 2.183238 4.107675 4.458899 4.433241 5.528214 5.525420 4.068357 4.934191 6.205898 5.937538 6.474647 4.759776 3.093691 2.479427 4.160794 4.047473 1.787693 0.000000 2.763705 7.219096 5.824214 3.349105 2.167728 2.817657 1.107624 2.181155 4.098693 5.082361 5.261641 6.655552 6.394355 4.705008 5.755322 7.447684 7.050494 7.187203 4.830182 4.050512 4.160793 2.482274 3.092460 3.840078 2.651976 0.000000 3.445272 8.150463 7.546241 3.931914 2.177966 3.503000 1.107389 2.197611 4.627703 5.915532 6.459457 7.841072 7.098227 6.172020 7.357431 8.812674 8.589118 8.937530 6.573192 4.172768 4.973557 2.526333 2.481646 4.359128 3.843254 1.788959 0.000000 3.939677 8.189308 7.384211 3.508131 3.504832 2.195883 2.194566 1.106816 5.399357 6.275508 6.594852 7.806237 7.346193 6.264718 7.240584 8.618683 8.357515 8.637630 6.567190 3.849102 4.354328 4.351664 3.842307 2.560353 2.510392 2.506062 2.559992 0.000000 3.372061 7.583829 8.010900 2.829851 2.826623 2.180566 2.180411 1.110213 4.610051 5.646884 6.340506 7.500221 6.539191 6.382353 7.569064 8.537514 8.554627 9.364017 7.366218 2.662515 3.842925 3.840495 2.655769 2.499937 3.095153 3.093492 2.500042 1.781739 0.000000 2.168741 4.054747 6.818217 2.787632 2.777551 4.233058 4.227679 4.636617 1.122750 2.152493 3.536786 4.453565 2.697833 4.398863 5.782371 5.821982 6.358841 8.201217 6.743805 2.630840 3.056127 3.043294 2.626839 4.905557 4.746519 4.743220 4.896128 5.732581 4.614401 0.000000 2.093190 4.285096 5.704413 3.401077 2.591256 4.583744 4.001580 4.878407 1.109981 2.153355 3.020011 4.211119 3.232270 3.466518 4.838851 5.401249 5.637612 7.108305 5.491688 3.761550 3.668545 2.272073 3.016530 5.505431 4.739729 4.153277 4.658075 5.867757 5.187522 1.788874 0.000000 4.184935 2.173871 7.103154 4.265567 5.276151 5.781250 6.586822 6.689460 2.993151 2.247881 3.357518 3.311467 1.089066 4.737108 5.766157 4.656990 5.706910 8.234554 7.565124 4.133632 3.782824 5.555150 5.221156 6.143509 6.145362 6.944204 7.407201 7.732713 6.699868 2.666122 3.648538 0.000000 5.667424 1.016634 6.384325 5.654506 7.024778 6.952563 8.141201 8.171056 4.676085 3.265368 3.274012 2.161388 2.157256 4.560641 4.980342 2.936365 4.298733 7.148408 7.302047 5.879217 4.783261 7.258771 7.270506 7.220013 6.973810 8.212590 9.109335 9.081933 8.422782 4.850920 5.214189 2.557258 0.000000 2.815532 4.451742 2.741305 3.624982 3.795081 4.103235 4.260208 4.855586 3.106471 2.927892 2.162114 3.451024 4.210194 1.092005 2.206766 3.968869 3.477104 4.199185 2.535209 4.644671 3.462729 3.766221 4.787968 4.987597 3.502831 3.695095 5.208885 5.468115 5.690316 4.223648 3.113495 5.168278 5.433682 0.000000 6.591694 2.917361 4.642982 6.672334 8.012611 7.571597 8.811937 8.896221 5.988400 4.521912 3.483474 2.194721 4.229698 3.973844 3.479859 1.096216 2.172797 4.900844 5.941004 7.313099 5.718340 8.153201 8.613596 7.887995 7.158903 8.517700 9.857698 9.593010 9.465698 6.629268 6.338520 5.091181 2.905941 5.065010 0.000000 6.734500 4.696222 2.706608 6.974131 8.018803 7.482146 8.494407 8.697261 6.528838 5.340420 3.915501 3.403080 5.672052 3.461139 2.201134 2.152628 1.093447 2.506503 4.164461 7.886234 6.172169 8.061394 8.869878 7.917627 6.753721 7.909682 9.513788 9.186259 9.501378 7.452285 6.696963 6.714417 5.073685 4.388787 2.472537 0.000000 7.464810 6.553017 2.147377 7.972536 8.480367 8.234795 8.743045 9.188895 7.457249 6.602465 5.178218 5.178747 7.274956 4.179426 2.838748 4.206767 2.878272 1.111164 3.275438 9.007427 7.409630 8.322929 9.483903 8.833553 7.338433 7.931096 9.637436 9.524226 10.136523 8.514884 7.355194 8.352895 7.087812 4.697896 4.691009 2.323430 0.000000 7.465772 7.551925 2.104294 7.906921 8.318505 7.835558 8.264110 8.658817 7.799686 7.188016 5.827480 6.147169 8.077031 4.568630 3.399242 5.368326 3.961535 1.102168 2.573974 9.010934 7.483280 8.215383 9.392991 8.420828 6.817864 7.328896 9.098889 8.797300 9.694619 8.904478 7.724135 9.163261 8.207511 4.748080 6.002862 3.595092 1.787019 0.000000 7.255963 6.543459 2.144647 7.446467 8.353830 7.495131 8.425066 8.582485 7.488814 6.608061 5.181763 5.170291 7.272025 4.186102 2.838164 4.189807 2.862842 1.110708 3.294356 8.498433 6.805885 8.422574 9.343072 7.916378 6.538994 7.633226 9.388723 8.806708 9.542509 8.525567 7.626937 8.349891 7.072115 4.698928 4.666550 2.295040 1.793102 1.785471 0.000000 4.492553 6.383061 2.141155 4.971820 5.150309 4.725644 4.920067 5.350974 5.236749 5.125924 4.181383 5.183262 6.344715 2.834500 2.812000 5.197192 4.177219 3.295639 1.110498 6.089506 4.869858 5.181399 6.243964 5.479692 3.730449 3.984931 5.767159 5.519466 6.403977 6.321031 5.251442 7.328508 7.290412 2.294197 6.206265 4.663621 4.171547 3.363374 3.793688 0.000000 6.124454 7.481702 2.106973 6.726786 6.699785 6.506589 6.478437 7.043737 6.692167 6.478154 5.363014 6.160599 7.631591 3.947465 3.393328 5.850090 4.578319 2.577921 1.102231 7.839276 6.580948 6.536628 7.815891 7.246717 5.498132 5.463354 7.203768 7.130293 8.112035 7.807773 6.521840 8.664687 8.321868 3.621897 6.749130 4.717500 3.348501 2.136864 3.360090 1.789319 0.000000 4.877600 6.404085 2.144073 5.773966 5.416728 5.872948 5.511230 6.331685 5.239854 5.152281 4.201818 5.199778 6.371700 2.856547 2.818114 5.204590 4.176963 3.272363 1.111160 6.825113 5.717718 5.086838 6.512604 6.774787 5.044403 4.598109 6.230121 6.656336 7.312292 6.352645 4.902734 7.357098 7.311314 2.351826 6.211748 4.655519 3.738544 3.341246 4.169316 1.790018 1.790400 0.000000 C16H23N3 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 0 234.1912999999999 AuxInfo=1/0/N:18,19,8,6,7,17,16,4,5,14,13,9,10,15,11,12,2,3,1/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:42NNNCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s9;s10;s2s11;s2s10;s11;s3s14;s12;s15s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s2;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4808859 0.2564124 0.1861432 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= 12880 NPrTT= 64729 LenC2= 11599 LenP2D= 37014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.36D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 234 234 234 234 234 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -786.336534993607 -786.416698269384 -0.080163275777 -786.611148115002 -0.194449845618 -786.171890794661 0.439257320341 -786.618983648642 -0.447092853981 -786.669814025055 -0.050830376413 -786.670196246061 -0.000382221006 -786.670226967888 -0.000030721827 -786.670233375897 -0.000006408010 -786.670089998446 0.000143377451 -786.670090420849 -0.000000422403 -786.670090236151 0.000000184698 -786.670090559677 -0.000000323526 -786.670090566799 -0.000000007122 -786.670090567071 -0.000000000272 -786.670090567131 -0.000000000060 -786.670090567115 0.000000000016 -786.670090567 17 7.825734429323e+02 -4.697363314780e+03 1.693652395634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907891. IVT= 189422 IEndB= 189422 NGot= 4160749568 MDV= 3769497586 LenX= 3769497586 LenY= 3769441449 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730717. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 4.45D+02 1.22D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.24D+02 1.98D+00. 126 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 8.67D-01 1.09D-01. 126 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 2.67D-04 1.40D-03. 66 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 3.14D-08 1.83D-05. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.51D-12 7.75D-08. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 9.26D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 575 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.193 -15.839 230.484 17.913 6.169 132.969 383.724 -45.648 439.797 49.431 23.875 222.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2676.400S 2017-04-28T09:26:38.000+02:00 -14.02586 -13.99943 -13.97269 -9.92093 -9.91683 -9.91617 -9.91379 -9.91360 -9.91003 -9.90479 -9.89756 -9.89019 -9.88298 -9.88170 -9.88149 -9.88115 -9.88106 -9.87757 -9.87018 -0.87825 -0.84519 -0.82645 -0.73926 -0.71504 -0.69298 -0.66474 -0.65782 -0.65273 -0.63399 -0.60798 -0.58518 -0.54828 -0.54405 -0.53477 -0.51010 -0.48579 -0.47840 -0.46770 -0.44178 -0.42669 -0.42084 -0.40721 -0.39708 -0.39622 -0.38785 -0.38403 -0.37404 -0.36300 -0.35705 -0.35501 -0.34897 -0.34695 -0.34258 -0.33772 -0.33210 -0.32901 -0.32087 -0.31383 -0.30413 -0.28894 -0.28493 -0.27592 -0.26939 -0.26087 -0.25806 -0.22570 -0.21201 -0.16551 -0.15049 -0.13455 -0.02575 0.02089 0.03633 0.06167 0.08455 0.09158 0.09817 0.09865 0.10824 0.11324 0.11550 0.11667 0.12194 0.13139 0.13616 0.13863 0.14369 0.14666 0.15220 0.15583 0.15705 0.16646 0.16993 0.17497 0.17677 0.18243 0.18943 0.19358 0.19798 0.19940 0.20581 0.21154 0.21322 0.21558 0.22217 0.22282 0.23126 0.23609 0.24227 0.24328 0.24859 0.25353 0.26016 0.27238 0.28962 0.29488 0.29979 0.30734 0.31495 0.32387 0.32435 0.33499 0.34117 0.34479 0.34980 0.35092 0.35484 0.36285 0.36330 0.36880 0.37208 0.37879 0.38277 0.39695 0.40247 0.40680 0.41615 0.41849 0.42251 0.43500 0.43763 0.43895 0.44587 0.45143 0.45861 0.47006 0.47911 0.48870 0.49473 0.50584 0.52119 0.53304 0.53505 0.54751 0.55514 0.56925 0.58700 0.59371 0.60852 0.61914 0.63385 0.66740 0.67863 0.69446 0.70233 0.72963 0.74965 0.77592 0.78939 0.81628 0.82470 0.84330 0.84971 0.85801 0.86066 0.88952 0.92361 0.92922 0.93655 0.95139 0.97278 0.98245 0.99172 1.00800 1.01602 1.03128 1.03827 1.04456 1.04965 1.05870 1.07164 1.08676 1.11329 1.11765 1.12283 1.12829 1.14629 1.15365 1.15964 1.16569 1.17800 1.18990 1.20203 1.20867 1.23951 1.25761 1.29075 1.32529 1.34221 1.36669 1.40168 1.42916 1.45354 1.47143 1.49824 1.60271 1.61136 22.35029 22.50926 22.53938 22.54668 22.58501 22.60029 22.60869 22.61655 22.62382 22.65611 22.68087 22.68631 22.69307 22.76480 22.77724 22.83416 31.50958 31.56755 31.58650 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 N N N 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 -0.075148 -0.401864 -0.171280 -0.361218 -0.353650 -0.397236 -0.390716 -0.398666 -0.499217 0.383011 0.114978 0.218231 -0.463211 -0.577322 0.428922 -0.364769 -0.361728 -0.648019 -0.649600 0.164373 0.241053 0.206847 0.162400 0.189353 0.204566 0.198998 0.188124 0.210207 0.187354 0.181434 0.215622 0.266677 0.295966 0.274113 0.217746 0.231714 0.225069 0.211795 0.225644 0.230630 0.209959 0.228862 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 N N N C C C C C C C C C C C C C C C C -0.075148 -0.105899 -0.171280 0.044207 0.015597 -0.003318 -0.003594 -0.001105 -0.102162 0.383011 0.114978 0.218231 -0.196534 -0.303209 0.428922 -0.147023 -0.130014 0.014488 0.019851 0.00000 1.43520658e-01 1.12163652e-01 1.36305550e-01 2.27193456e+02 -1.58385821e+01 2.30483900e+02 1.79130036e+01 6.16942542e+00 1.32968800e+02 -0.0006 0.0002 0.0007 3.7873 5.0690 14.6519 24.3022 44.2556 46.5132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6627 44.2474 46.1670 51.7577 74.1188 113.3833 115.1682 156.0083 181.1245 214.1107 218.9296 238.7766 254.6761 287.3277 302.8832 306.1539 342.2965 374.1719 387.5546 406.7767 432.6751 448.3271 454.6973 469.5090 491.5596 522.9523 564.9179 587.1519 598.7914 645.2189 686.6899 742.6761 753.4570 766.1921 782.6594 795.5569 800.1609 806.9197 851.8755 857.0483 857.7701 881.6670 905.7237 912.0635 959.1560 961.8346 981.2657 990.5024 1045.5762 1054.2363 1059.2114 1079.5534 1096.1004 1103.2206 1107.9476 1112.9146 1122.2945 1145.9727 1149.3001 1150.2856 1171.5616 1191.9761 1226.6808 1247.6810 1258.5157 1261.2553 1263.7018 1270.3340 1285.3271 1293.9990 1324.9202 1330.7919 1339.7384 1343.4720 1348.0964 1350.4564 1360.0872 1389.0327 1394.2282 1421.2100 1432.9374 1451.5533 1452.2848 1457.5931 1459.7168 1461.2846 1466.1080 1466.6730 1470.2183 1471.0069 1481.4362 1490.9316 1501.9134 1513.9423 1564.4286 1591.6907 1643.0443 2803.3751 2810.2294 2829.4207 2919.4567 2929.7671 2964.9109 2968.4621 2978.7626 2980.5421 2981.8430 2984.0512 3012.1162 3029.6287 3041.8315 3044.8665 3051.8272 3084.4803 3094.2537 3126.9603 3166.1085 3175.9712 3214.4020 3618.1525 3.8259 2.7505 3.0011 3.2105 2.8466 2.2884 2.9834 2.4035 2.9790 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