Gaussian 09 GINC-KIMIK2098 CBGUSER 000116466 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:18,19,9,10,22,21,20,17,16,15,13,14,8,4,12,5,7,6,3,11,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:43O1NC3CC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;;s3s7;s2;s2;s1s4s7;s6;s5;s7s13;s5;s12s15;s6;s9;s10;s12;s17;s20s21;s4;s4;s9;s9;s10;s10;s8;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25423.inp" -scrdir="/scratch/" chk=000116466.chk nprocshared=8 mem=21GB #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 000116466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 12 12 13 13 14 15 15 16 17 17 18 18 18 19 19 19 20 20 21 21 22 11 4 9 10 5 6 8 11 23 24 13 15 12 17 8 11 14 29 18 25 26 19 27 28 16 20 14 30 31 16 32 33 21 34 35 36 37 38 39 40 22 41 22 42 43 1.2485 1.4589 1.4636 1.4637 1.4194 1.44 1.4173 1.5367 1.0966 1.0948 1.4055 1.3972 1.4192 1.4176 1.3975 1.4546 1.3863 1.0874 1.5193 1.098 1.0942 1.5192 1.0973 1.0946 1.3972 1.4055 1.3914 1.0887 1.0861 1.391 1.0885 1.0886 1.3976 1.0869 1.0943 1.0962 1.0954 1.0959 1.0944 1.0955 1.3915 1.0887 1.3862 1.0862 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 5 5 6 2 2 2 11 11 23 3 3 13 3 3 12 8 8 11 3 3 7 2 2 2 18 18 25 2 2 2 19 19 27 1 1 4 6 6 16 5 5 14 7 7 13 5 5 16 12 12 15 6 6 21 9 9 9 35 35 36 10 10 10 38 38 39 12 12 22 17 17 22 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 9 10 10 6 8 8 11 23 24 23 24 24 13 15 15 12 17 17 11 14 14 7 29 29 18 25 26 25 26 26 19 27 28 27 28 28 4 7 7 16 20 20 14 30 30 13 31 31 16 32 32 15 33 33 21 34 34 35 36 37 36 37 37 38 39 40 39 40 40 22 41 41 22 42 42 21 43 43 110.5879 110.5814 110.3188 119.2054 116.6618 124.1328 110.3479 110.6395 112.0582 109.9457 104.5379 109.1382 120.5949 119.9298 119.4753 119.1903 124.1512 116.6584 120.0163 119.9924 119.9913 122.169 119.978 117.8519 111.1851 111.4724 111.765 109.1086 106.2757 106.7958 111.1863 111.9791 110.9466 109.7933 105.0804 107.571 119.8067 120.5217 119.6716 119.934 120.5905 119.4755 121.0155 120.5203 118.4638 119.5664 121.957 118.4698 120.8577 120.6951 118.4472 120.8828 120.6899 118.4272 122.1705 121.1929 116.6366 112.6418 109.4025 111.8589 106.2726 109.209 107.1614 109.5614 112.4828 111.7736 106.4892 107.3021 108.9679 121.0358 120.5357 118.4285 119.9906 119.9098 120.0996 119.5542 120.1757 120.2702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 4 4 4 10 10 10 4 4 4 9 9 9 6 6 8 8 5 5 8 8 5 5 6 6 2 2 23 23 24 24 3 3 15 15 3 3 13 13 3 3 17 17 3 3 12 12 11 11 14 14 8 8 14 14 8 8 11 11 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 6 6 20 20 6 6 16 16 5 5 30 30 5 5 32 32 6 6 34 34 12 12 41 41 17 17 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 17 17 17 17 8 8 8 8 11 11 11 11 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 11 23 24 11 23 24 18 25 26 18 25 26 19 27 28 19 27 28 13 15 13 15 12 17 12 17 7 29 7 29 1 7 1 7 1 7 14 30 14 30 16 32 16 32 16 20 16 20 21 34 21 34 3 29 3 29 1 4 1 4 13 31 13 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 15 33 15 33 22 41 22 41 7 31 7 31 12 33 12 33 22 42 22 42 21 43 21 43 20 43 20 43 -60.0049 61.8977 -176.0544 177.4967 -60.6007 61.4472 -179.9958 -58.0088 61.4239 -57.3441 64.6428 -175.9244 -60.0074 63.2276 -176.5684 177.3371 -59.4278 60.7762 -179.9988 0.0074 0.0112 -179.9825 -0.0119 -179.9683 179.9772 0.0209 -0.0187 179.5894 179.9919 -0.4 -29.8743 150.1325 -152.1857 27.8211 90.7872 -89.206 0.0149 179.7841 -179.9913 -0.2221 0.0089 179.9946 -179.985 0.0008 0.0004 -179.9735 179.96 -0.0139 179.9884 -0.0352 0.0311 -179.9926 179.9519 0.3358 0.0 -179.616 30.0575 -149.9493 -149.9906 30.0025 0.0267 -179.0148 -179.9252 1.0334 75.6087 -166.4351 -47.857 -47.7414 70.2148 -171.2071 -162.5589 -44.6027 73.9754 -167.0822 74.6851 -48.2789 68.4394 -49.7932 -172.7572 -46.9812 -165.2138 71.8222 0.016 -179.9952 179.9902 -0.021 -0.019 -179.9996 -179.993 0.0263 -0.0342 179.0406 -179.808 -0.7332 -0.0208 179.9901 179.9931 0.004 -0.0152 179.9852 -179.9926 0.0078 0.0357 -179.988 -179.9832 -0.0069 -0.0187 -179.995 179.9808 0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 77553 LenC2= 12758 LenP2D= 40102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.54D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00248 0.00467 0.00632 0.00703 0.00890 0.01122 0.01707 0.01777 0.01821 0.01925 0.01935 0.01952 0.01988 0.01995 0.02013 0.02060 0.02087 0.02106 0.02117 0.02141 0.02155 0.02168 0.02177 0.02188 0.02201 0.02210 0.02239 0.02345 0.03475 0.04252 0.04811 0.04969 0.05493 0.05546 0.05590 0.05691 0.05744 0.05810 0.06094 0.09586 0.09691 0.10322 0.12989 0.13092 0.13622 0.14899 0.15539 0.15992 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16014 0.16050 0.16090 0.16122 0.16289 0.19321 0.19762 0.21502 0.21998 0.22360 0.22476 0.22719 0.23129 0.23525 0.24076 0.24526 0.24615 0.24840 0.24902 0.25023 0.25528 0.26730 0.29292 0.30989 0.31105 0.33466 0.33986 0.34058 0.34106 0.34157 0.34193 0.34231 0.34319 0.34347 0.34405 0.34773 0.34963 0.34966 0.34974 0.34990 0.35043 0.35115 0.35193 0.35263 0.35302 0.35395 0.35670 0.37022 0.37625 0.37723 0.37770 0.39640 0.40168 0.40678 0.40841 0.43236 0.43433 0.44875 0.45100 0.45438 0.45566 0.46011 0.46025 0.47121 0.47322 0.48975 0.84093 RFO step: Lambda=-4.98911338D-08. 1 2 0.00114355 0.00000067 0.00000039 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.38924 2.76763 2.81428 2.80793 2.73015 2.77320 2.68655 2.91000 2.12712 2.09228 2.70206 2.72900 2.72724 2.69896 2.66378 2.84692 2.70668 2.06806 2.90970 2.11746 2.08283 2.91259 2.11952 2.08724 2.73320 2.70096 2.63828 2.07190 2.06782 2.61172 2.07150 2.07214 2.64951 2.06726 2.08924 2.09037 2.08432 2.09021 2.08957 2.08533 2.64492 2.07223 2.69196 2.06994 2.06977 1.98214 1.96729 1.97846 2.08050 2.05992 2.14276 2.00573 1.97053 1.90129 1.86946 1.86625 1.84082 2.08412 2.09242 2.10664 2.07764 2.14418 2.06137 2.05612 2.07932 2.14772 2.13311 2.12010 2.02997 1.96545 1.93635 1.87825 1.92266 1.88401 1.87349 1.97767 1.94750 1.87236 1.91578 1.89047 1.85452 2.12874 2.10578 2.04864 2.09032 2.09023 2.10263 2.11704 2.06916 2.09698 2.09285 2.10478 2.08555 2.10944 2.06849 2.10525 2.11605 2.06442 2.10272 2.11608 2.09410 2.07301 1.96158 1.92537 1.90926 1.87703 1.89001 1.89921 1.92538 1.96267 1.91858 1.87286 1.89947 1.88308 2.10967 2.07303 2.10048 2.10195 2.09038 2.09085 2.08706 2.10175 2.09437 -1.21258 0.93878 2.97757 2.79017 -1.34166 0.69713 2.68056 -1.43844 0.60632 -1.32775 0.83644 2.88120 -1.28630 0.88672 2.91124 2.71459 -1.39557 0.62895 -3.13961 0.00290 0.00288 -3.13779 -0.00294 3.13872 3.13771 -0.00382 -0.00214 3.14037 3.14039 -0.00029 0.05615 -3.09330 -2.14823 0.98550 2.16846 -0.98099 -0.00176 -3.14107 3.13891 -0.00040 -0.00116 3.13984 3.14136 -0.00082 0.00127 -3.14099 -3.14038 0.00054 3.14140 -0.00101 -0.00013 3.14064 -3.13421 0.00651 0.00019 3.14091 -0.03351 3.11583 3.11558 -0.01827 0.00104 3.13908 3.13504 -0.01010 1.07348 -3.11508 -1.02651 -1.09826 0.99636 3.08493 -3.13884 -1.04421 1.04435 -3.07957 1.11355 -0.98479 1.01350 -1.07657 3.10827 -1.00433 -3.09439 1.09045 0.00049 -3.14129 -3.14042 0.00098 -0.00036 -3.14153 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0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00025 -0.00014 -0.00021 0.00001 -0.00003 -0.00001 0.00000 0.00011 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00008 -0.00008 0.00000 0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00001 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00026 0.00024 -0.00013 0.00001 -0.00002 0.00001 0.00015 0.00017 -0.00005 -0.00006 -0.00004 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00007 0.00000 0.00008 0.00002 0.00003 -0.00005 0.00001 -0.00004 0.00022 0.00003 -0.00015 -0.00006 0.00018 0.00008 0.00000 -0.00005 -0.00019 -0.00004 0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00006 -0.00005 0.00001 0.00013 -0.00014 -0.00001 0.00008 -0.00007 0.00000 0.00006 -0.00007 0.00001 0.00001 -0.00002 0.00005 -0.00001 0.00002 -0.00008 -0.00001 0.00003 -0.00006 0.00015 0.00000 -0.00012 0.00000 0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00016 -0.00003 -0.00030 -0.00012 -0.00031 -0.00180 -0.00179 -0.00176 -0.00134 -0.00132 -0.00130 0.00062 0.00076 0.00075 0.00015 0.00029 0.00028 -0.00009 -0.00014 -0.00011 -0.00015 0.00012 0.00021 0.00013 0.00022 0.00006 0.00021 0.00004 0.00020 -0.00026 -0.00044 -0.00055 -0.00073 -0.00026 -0.00045 0.00006 0.00001 0.00011 0.00006 0.00005 0.00008 0.00000 0.00003 0.00000 0.00005 -0.00009 -0.00004 -0.00007 -0.00004 0.00002 0.00005 -0.00002 -0.00017 0.00004 -0.00011 0.00085 0.00103 0.00078 0.00096 -0.00009 -0.00004 -0.00002 0.00003 -0.00045 -0.00052 -0.00049 -0.00042 -0.00050 -0.00046 -0.00027 -0.00035 -0.00031 0.00074 0.00084 0.00071 0.00055 0.00064 0.00051 0.00073 0.00082 0.00069 -0.00009 -0.00010 -0.00015 -0.00016 0.00002 0.00001 0.00008 0.00007 0.00003 -0.00001 0.00008 0.00004 0.00007 0.00008 0.00004 0.00005 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 2.38924 2.76737 2.81414 2.80772 2.73016 2.77317 2.68653 2.90999 2.12724 2.09228 2.70204 2.72896 2.72723 2.69896 2.66379 2.84700 2.70661 2.06806 2.90971 2.11744 2.08279 2.91261 2.11956 2.08725 2.73316 2.70097 2.63832 2.07189 2.06781 2.61175 2.07149 2.07213 2.64951 2.06725 2.08923 2.09042 2.08431 2.09022 2.08958 2.08533 2.64492 2.07222 2.69195 2.06994 2.06977 1.98239 1.96753 1.97833 2.08051 2.05991 2.14277 2.00588 1.97070 1.90124 1.86939 1.86620 1.84061 2.08413 2.09242 2.10664 2.07763 2.14419 2.06136 2.05605 2.07932 2.14780 2.13313 2.12013 2.02992 1.96546 1.93631 1.87846 1.92269 1.88386 1.87342 1.97785 1.94758 1.87235 1.91572 1.89028 1.85448 2.12879 2.10573 2.04863 2.09032 2.09024 2.10262 2.11703 2.06922 2.09693 2.09285 2.10491 2.08541 2.10943 2.06856 2.10519 2.11605 2.06448 2.10265 2.11608 2.09411 2.07299 1.96164 1.92535 1.90928 1.87695 1.89001 1.89924 1.92532 1.96282 1.91858 1.87274 1.89947 1.88311 2.10967 2.07307 2.10044 2.10195 2.09037 2.09086 2.08706 2.10174 2.09438 -1.21260 0.93894 2.97754 2.78987 -1.34177 0.69682 2.67876 -1.44022 0.60456 -1.32909 0.83512 2.87990 -1.28568 0.88748 2.91199 2.71475 -1.39529 0.62923 -3.13971 0.00276 0.00278 -3.13795 -0.00282 3.13893 3.13784 -0.00360 -0.00209 3.14058 3.14043 -0.00008 0.05588 -3.09375 -2.14878 0.98477 2.16820 -0.98144 -0.00169 -3.14106 3.13902 -0.00034 -0.00111 3.13992 3.14136 -0.00079 0.00127 -3.14094 -3.14047 0.00050 3.14133 -0.00105 -0.00011 3.14070 -3.13423 0.00633 0.00023 3.14080 -0.03266 3.11686 3.11636 -0.01730 0.00095 3.13905 3.13502 -0.01007 1.07303 -3.11560 -1.02700 -1.09868 0.99587 3.08447 -3.13911 -1.04456 1.04404 -3.07882 1.11440 -0.98408 1.01404 -1.07592 3.10879 -1.00361 -3.09357 1.09114 0.00040 -3.14139 -3.14057 0.00082 -0.00033 -3.14152 3.14064 -0.00055 -0.00020 -3.13834 3.13913 0.00099 -0.00050 3.14130 -3.14152 0.00028 -0.00047 3.14059 -3.14128 -0.00022 -0.00025 -3.14125 3.14094 -0.00007 0.00065 -3.14153 -3.14041 0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.006160 0.001144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.233449e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 12 12 13 13 14 15 15 16 17 17 18 18 18 19 19 19 20 20 21 21 22 11 4 9 10 5 6 8 11 23 24 13 15 12 17 8 11 14 29 18 25 26 19 27 28 16 20 14 30 31 16 32 33 21 34 35 36 37 38 39 40 22 41 22 42 43 1.2643 1.4646 1.4893 1.4859 1.4447 1.4675 1.4217 1.5399 1.1256 1.1072 1.4299 1.4441 1.4432 1.4282 1.4096 1.5065 1.4323 1.0944 1.5397 1.1205 1.1022 1.5413 1.1216 1.1045 1.4463 1.4293 1.3961 1.0964 1.0942 1.3821 1.0962 1.0965 1.4021 1.0939 1.1056 1.1062 1.103 1.1061 1.1058 1.1035 1.3996 1.0966 1.4245 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 9 5 5 6 2 2 2 11 11 23 3 3 13 3 3 12 8 8 11 3 3 7 2 2 2 18 18 25 2 2 2 19 19 27 1 1 4 6 6 16 5 5 14 7 7 13 5 5 16 12 12 15 6 6 21 9 9 9 35 35 36 10 10 10 38 38 39 12 12 22 17 17 22 20 20 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 9 10 10 6 8 8 11 23 24 23 24 24 13 15 15 12 17 17 11 14 14 7 29 29 18 25 26 25 26 26 19 27 28 27 28 28 4 7 7 16 20 20 14 30 30 13 31 31 16 32 32 15 33 33 21 34 34 35 36 37 36 37 37 38 39 40 39 40 40 22 41 41 22 42 42 21 43 43 113.5681 112.7176 113.3575 119.204 118.0249 122.771 114.9196 112.9029 108.936 107.1119 106.928 105.4712 119.4115 119.8868 120.7017 119.0398 122.8523 118.1079 117.8069 119.1365 123.0552 122.2183 121.4728 116.3088 112.612 110.9446 107.6157 110.1603 107.9456 107.3428 113.312 111.5835 107.2781 109.7658 108.316 106.2564 121.9681 120.6522 117.3782 119.7664 119.7615 120.472 121.2974 118.5543 120.1482 119.9112 120.5952 119.4932 120.8622 118.5155 120.6222 121.2405 118.2825 120.477 121.2422 119.9831 118.7747 112.3904 110.3155 109.3924 107.546 108.2896 108.8168 110.316 112.4529 109.9266 107.307 108.8315 107.8926 120.8754 118.7758 120.3487 120.4331 119.77 119.7969 119.5798 120.4214 119.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 4 4 4 10 10 10 4 4 4 9 9 9 6 6 8 8 5 5 8 8 5 5 6 6 2 2 23 23 24 24 3 3 15 15 3 3 13 13 3 3 17 17 3 3 12 12 11 11 14 14 8 8 14 14 8 8 11 11 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 6 6 20 20 6 6 16 16 5 5 30 30 5 5 32 32 6 6 34 34 12 12 41 41 17 17 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 17 17 17 17 8 8 8 8 11 11 11 11 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 11 23 24 11 23 24 18 25 26 18 25 26 19 27 28 19 27 28 13 15 13 15 12 17 12 17 7 29 7 29 1 7 1 7 1 7 14 30 14 30 16 32 16 32 16 20 16 20 21 34 21 34 3 29 3 29 1 4 1 4 13 31 13 31 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 15 33 15 33 22 41 22 41 7 31 7 31 12 33 12 33 22 42 22 42 21 43 21 43 20 43 20 -69.4755 53.7882 170.6022 159.8649 -76.8713 39.9426 153.5845 -82.4163 34.7396 -76.0745 47.9246 165.0805 -73.6995 50.8053 166.802 155.5347 -79.9605 36.0363 -179.8865 0.166 0.1653 -179.7822 -0.1684 179.8353 179.7773 -0.2191 -0.1228 179.9299 179.931 -0.0163 3.2169 -177.2333 -123.0846 56.4652 124.2435 -56.2067 -0.1007 -179.9701 179.8464 -0.0231 -0.0665 179.8997 179.9867 -0.047 0.0729 -179.9657 -179.9306 0.0309 179.9892 -0.058 -0.0072 179.9456 -179.5771 0.3728 0.0109 179.9608 -1.9199 178.5241 178.5095 -1.0465 0.0594 179.8562 179.6246 -0.5786 61.5058 -178.481 -58.815 -62.9259 57.0874 176.7534 -179.8422 -59.8289 59.8371 -176.4463 63.8019 -56.4244 58.0691 -61.6827 178.091 -57.544 -177.2957 62.478 0.0283 -179.9829 -179.9329 0.056 -0.0204 -179.9966 179.9408 -0.0354 -0.0136 -179.8126 179.8538 0.0548 -0.0325 179.9789 -179.998 0.0134 -0.0276 179.9412 -179.9809 -0.0122 -0.0143 -179.9796 179.9615 -0.0038 0.0384 -179.9961 -179.9303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 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2.497583 3.132859 3.826802 0.000000 6.559029 8.833443 2.508492 7.589300 2.872982 1.443194 4.986828 3.829744 9.273285 9.995660 6.311774 0.000000 4.858834 5.855068 2.482077 4.396680 1.429869 3.818365 2.448464 2.814905 6.593253 6.643986 3.849508 4.302844 0.000000 3.719351 4.459827 2.865354 3.000657 2.463272 4.332524 1.432314 2.450429 5.233097 5.279139 2.583619 5.170234 1.396117 0.000000 6.504542 8.110196 2.500395 6.693520 1.444123 2.880500 4.297322 3.782471 8.735578 9.030213 5.802611 2.464839 2.497712 3.780721 0.000000 7.107088 9.043975 2.873743 7.685052 2.458300 2.499466 5.147223 4.293931 9.588286 10.070985 6.608498 1.446347 3.761466 4.921162 1.382060 0.000000 5.084187 7.762778 2.543109 6.798164 3.839537 1.428226 4.421391 3.011814 8.018463 9.092159 5.300781 2.462691 5.023963 5.263578 4.307352 3.789334 0.000000 3.828610 2.520321 7.942704 3.788430 8.575897 8.938858 5.745705 6.542507 1.539746 3.174717 4.265474 10.317899 7.962430 6.603801 10.013104 10.773129 8.791929 0.000000 4.824798 2.529036 7.716616 3.136618 7.817761 8.997104 5.378473 6.572977 3.822531 1.541275 4.341747 10.150150 6.816297 5.540851 9.143541 10.185248 9.332926 4.306489 0.000000 7.605945 10.047379 3.818102 8.868251 4.302196 2.484657 6.278925 5.019452 10.418314 11.261565 7.515856 1.429287 5.732030 6.572766 3.763686 2.496288 2.825629 11.368510 11.409829 0.000000 6.370166 9.106787 3.824109 8.185060 4.977447 2.466328 5.822899 4.413454 9.308004 10.452233 6.675778 2.836323 6.267427 6.624536 5.138997 4.282666 1.402060 9.996944 10.673164 2.440625 0.000000 7.534130 10.174361 4.331451 9.133262 5.170407 2.864393 6.632246 5.258989 10.440817 11.471344 7.677144 2.460693 6.571897 7.194920 4.925015 3.780503 2.453240 11.233289 11.649897 1.399631 1.424521 0.000000 3.165706 2.166821 5.199244 1.125624 5.207328 6.572928 2.816104 4.149353 2.739806 2.905336 2.158327 7.665537 4.189905 2.858626 6.558058 7.629427 7.100935 4.242426 3.812794 8.986849 8.491999 9.353371 0.000000 3.156008 2.103150 5.175355 1.107189 5.194479 6.542634 2.804236 4.124504 3.410854 2.554076 2.142438 7.638544 4.190312 2.865020 6.546254 7.610530 7.063601 4.601463 2.693913 8.955904 8.452514 9.316876 1.777019 0.000000 3.995518 2.160197 7.388761 2.941752 7.711994 8.572983 5.070787 6.128117 1.120514 2.680995 3.834719 9.821459 6.876278 5.547667 9.096237 10.025149 8.738026 2.194451 4.195475 11.009508 10.042019 11.114316 2.798169 3.837047 0.000000 2.425302 2.103852 6.089092 2.527513 6.679059 7.128226 3.963653 4.752579 1.102189 3.398698 2.653137 8.454678 6.119837 4.832681 8.089070 8.850399 7.125796 2.152076 4.620579 9.549869 8.386672 9.527550 2.723172 3.604477 1.790715 0.000000 4.869339 2.166103 7.671323 2.683968 7.645538 9.042248 5.210603 6.548698 2.941870 1.121603 4.204156 10.163915 6.506255 5.195291 8.970599 10.100606 9.482089 3.882563 2.191514 11.485411 10.868585 11.806416 2.699326 2.727263 2.726069 3.792481 0.000000 4.844802 2.098272 8.395867 3.372533 8.641536 9.644019 5.938548 7.111556 2.535863 1.104519 4.622054 10.897508 7.678274 6.298318 10.040363 11.044618 9.836991 2.721506 2.159967 12.126097 11.168760 12.254331 3.778895 3.620766 2.642380 3.605454 1.780883 0.000000 2.406830 5.045532 2.200758 4.151068 3.466571 2.803522 2.133560 1.094372 5.349920 6.396559 2.621123 4.232540 3.908004 3.420647 4.692833 4.983646 2.719456 6.190926 6.741346 5.207548 4.067883 5.151029 4.569762 4.538704 6.109613 4.533685 6.825045 7.121180 0.000000 5.837013 6.496001 3.468310 5.036978 2.178378 4.687888 3.446068 3.911253 7.284944 7.104851 4.744733 4.919880 1.096403 2.165364 2.705652 4.083105 5.979861 8.709858 7.223868 6.324570 7.154183 7.307395 4.697835 4.707486 7.449954 6.901751 6.823961 8.166461 5.004397 0.000000 4.082742 4.068977 3.959564 2.639133 3.449200 5.426629 2.200978 3.446924 4.941223 4.634451 2.829245 6.232505 2.156556 1.094241 4.652995 5.881937 6.337942 6.373291 4.908824 7.644505 7.707852 8.288520 2.309971 2.342971 5.107766 4.745976 4.383788 5.685544 4.323577 2.485495 0.000000 7.243238 8.553750 3.483043 7.100811 2.190571 3.976615 4.913978 4.645953 9.238984 9.341131 6.407402 3.462837 2.710595 4.103143 1.096192 2.157576 5.403537 10.587932 9.418621 4.651987 6.208287 5.899107 6.862859 6.858454 9.505938 8.668665 9.168896 10.384754 5.629500 2.455075 4.785420 0.000000 8.203568 10.105513 3.970166 8.728687 3.456857 3.480887 6.217510 5.390457 10.658628 11.098966 7.690078 2.190254 4.651679 5.896494 2.156325 1.096529 4.651014 11.860426 11.184796 2.703860 4.896797 4.099624 8.635360 8.617859 11.066632 9.922904 11.091186 12.087830 6.065330 4.787295 6.803931 2.496585 0.000000 4.231932 7.006713 2.785653 6.184544 4.217245 2.190468 4.045258 2.695914 7.192053 8.380328 4.649550 3.461073 5.183158 5.126831 4.974859 4.683302 1.093946 7.855538 8.665553 3.919308 2.153858 3.436148 6.580331 6.540394 7.974611 6.296337 8.851931 9.053025 2.036856 6.224303 6.142564 6.055931 5.621491 0.000000 4.694180 2.830651 8.776986 4.258383 9.323263 9.833058 6.481360 7.383557 2.211332 2.939792 4.996693 11.197938 8.603167 7.215754 10.763542 11.589856 9.737866 1.105577 3.973212 12.286277 10.963632 12.188661 4.719027 4.897478 2.584816 3.095218 3.665129 2.151399 7.095223 9.277670 6.854697 11.278801 12.673040 8.812392 0.000000 4.422749 3.471230 8.450601 4.604849 9.135737 9.371984 6.372983 7.071688 2.185665 4.144871 4.953112 10.751499 8.585537 7.266170 10.552086 11.259091 9.148501 1.106177 5.370418 11.747864 10.295708 11.551686 4.892672 5.517843 2.516499 2.491029 4.703957 3.627340 6.656394 9.347886 7.081012 11.152723 12.339736 8.195602 1.784182 0.000000 3.421429 2.763065 7.652593 3.932560 8.419071 8.545138 5.595675 6.231439 2.171443 3.597259 4.107126 9.958929 7.939361 6.612929 9.855075 10.521447 8.274854 1.102975 4.426291 10.939741 9.427827 10.712241 4.609274 4.674264 3.102906 2.475525 4.486168 3.278397 5.746637 8.768572 6.520849 10.507448 11.617348 7.288503 1.790032 1.796453 0.000000 5.918581 3.475684 8.728751 4.120695 8.737106 10.034344 6.396797 7.626818 4.624238 2.186952 5.409457 11.149319 7.659265 6.427006 10.022547 11.113179 10.412349 4.993973 1.106089 12.429069 11.755344 12.708427 4.644996 3.636004 4.822555 5.522911 2.518560 2.484332 7.833633 7.958399 5.691930 10.219028 12.086601 9.762271 4.453827 6.010207 5.215639 0.000000 4.735066 2.861099 7.052258 2.922530 7.027717 8.362643 4.820646 6.032214 4.307869 2.213599 4.045376 9.431013 5.991088 4.804592 8.295746 9.371525 8.821896 5.040114 1.105753 10.718985 10.169211 11.053863 3.579572 2.130611 4.691674 4.926737 2.573762 3.102233 6.339548 6.335122 4.159354 8.515663 10.337461 8.255074 4.879954 6.100088 5.096300 1.781523 0.000000 4.669186 2.765779 7.811871 3.531514 8.082910 8.986982 5.572834 6.611932 3.983055 2.180042 4.443167 10.197771 7.231995 5.961233 9.428133 10.366327 9.175834 4.153959 1.103508 11.382616 10.463428 11.507967 4.412348 3.184128 4.585068 4.724458 3.107083 2.509633 6.626232 7.752263 5.498191 9.802029 11.386238 8.440915 3.824363 5.253005 4.021960 1.796979 1.786113 0.000000 8.631666 10.996437 4.686970 9.767874 4.917822 3.471259 7.165863 5.974280 11.397612 12.170071 8.468575 2.180437 6.324324 7.307427 4.083891 2.705725 3.922162 12.393968 12.290206 1.096576 3.440057 2.170806 9.833852 9.805062 11.949565 10.540330 12.342916 13.065471 6.247627 6.768343 8.348012 4.785636 2.449026 5.015879 13.301369 12.779269 11.990706 13.284711 11.551043 12.301873 0.000000 6.629433 9.441568 4.706440 8.656741 5.955206 3.454779 6.458202 5.064332 9.550225 10.824538 7.120748 3.931688 7.184073 7.404102 6.210469 5.378029 2.165795 10.086622 11.065043 3.431246 1.095365 2.186291 9.032581 8.989766 10.337064 8.614670 11.321093 11.461682 4.508952 8.118568 8.465611 7.287296 5.974271 2.472530 11.068656 10.325602 9.445879 12.159844 10.644804 10.766363 4.344241 0.000000 8.516313 11.201993 5.426726 10.194437 6.237639 3.959628 7.713627 6.331185 11.432706 12.514555 8.722311 3.455132 7.648278 8.290026 5.894954 4.664776 3.442296 12.169237 12.685726 2.170498 2.188396 1.095276 10.426749 10.388743 12.120464 10.502332 12.872583 13.276412 6.161400 8.354705 9.383523 6.817107 4.797154 4.333093 13.137664 12.452890 11.615008 13.748549 12.101818 12.507444 2.508289 2.516458 0.000000 0.6525908 0.1151855 0.1019066 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= 253 253 253 253 253 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 77553 LenC2= 12576 LenP2D= 39269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.67D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 251 251 251 251 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -903.076564841079 -903.211100351160 -0.134535510081 -903.327737321311 -0.116636970151 -900.613678039823 2.714059281487 -903.147991497523 -2.534313457700 -903.439667733715 -0.291676236192 -903.462319024274 -0.022651290558 -903.465596888031 -0.003277863757 -903.466070039942 -0.000473151911 -903.466093786450 -0.000023746508 -903.465894019226 0.000199767224 -903.465892065728 0.000001953498 -903.465894980575 -0.000002914848 -903.465894944135 0.000000036440 -903.465895024994 -0.000000080859 -903.465895032083 -0.000000007089 -903.465895032464 -0.000000000381 -903.465895032510 -0.000000000046 -903.465895032543 -0.000000000033 -903.465895033 19 9.002381889833e+02 -5.406082567419e+03 1.949682081296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 2818572288 MDV= 2224822222 LenX= 2224822222 LenY= 2224753137 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.16998951e-01 8.78560566e-01 1.07203875e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001055344 -0.020151405 -0.014394719 0.001201970 -0.000052419 -0.003460506 0.016251117 -0.007047662 -0.003853891 -0.011113848 -0.009295199 -0.007375191 0.009871234 0.003214889 -0.000834680 0.000872349 -0.015741904 -0.002740769 -0.006801855 -0.012286124 0.001030861 -0.007634049 -0.009482594 -0.001788210 0.002682825 -0.015467285 -0.003601437 0.011541440 0.002692458 -0.016578031 0.015313459 -0.003199869 -0.000870663 -0.007212711 -0.010633349 -0.000946393 0.017372050 0.008358633 -0.002302254 -0.007710690 0.031759500 0.009612495 -0.040812867 0.007719870 0.008044283 0.011465846 0.040947616 0.006196936 0.006574382 -0.008335680 -0.002630748 0.002201064 -0.010467309 0.007950165 0.007267752 0.010492236 0.000097125 -0.015024139 -0.009795201 0.000378358 0.020663558 -0.009430686 -0.005021229 -0.022163462 0.008405833 0.005161781 -0.004898972 0.010376919 0.010926540 0.006804718 0.006042214 -0.002282415 -0.004030581 0.006567036 0.014149787 -0.004971379 0.003172280 -0.006576920 -0.001620951 0.005604790 0.014816779 -0.001541665 -0.008312138 0.002267967 0.002096262 -0.004312245 -0.002158335 -0.003993669 0.004556410 0.001096871 0.006320593 0.001561034 -0.000160195 0.002715105 0.005096013 0.000556228 -0.005810513 -0.000302029 0.000814669 0.006612104 -0.000112778 -0.001218115 0.005986931 0.001142652 0.002499960 -0.002738007 -0.005675875 0.003005677 0.001378621 0.000746310 -0.005643910 0.006427217 0.002410535 0.001645040 -0.003176809 0.006233496 -0.001779687 -0.001855764 -0.003526473 -0.004435591 -0.002571987 0.005537615 0.001444346 0.001127015 -0.005949616 -0.001366286 -0.006008348 -0.003060498 0.000324309 0.040947616 0.009532694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -903.491843539139 -903.491996361803 -0.000152822664 -903.491920381944 0.000075979859 -903.491919623788 0.000000758156 -903.491920945834 -0.000001322047 -903.491921078748 -0.000000132914 -903.491921138026 -0.000000059278 -903.491921145955 -0.000000007929 -903.491921146299 -0.000000000343 -903.491921146405 -0.000000000106 -903.491921146405 0.000000000000 -903.491921146 11 8.987861167773e+02 -5.336658783303e+03 1.915936816680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 2818572288 MDV= 2224822222 LenX= 2224822222 LenY= 2224753137 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750162 -13.983802 -9.985673 -9.929439 -9.928831 -9.928458 -9.926717 -9.924648 -9.922837 -9.919924 -9.917387 -9.917073 -9.916336 -9.915603 -9.913864 -9.913473 -9.913226 -9.912934 -9.911406 -9.907526 -9.880777 -9.870391 -0.945969 -0.833667 -0.811475 -0.780933 -0.745132 -0.714054 -0.701543 -0.680473 -0.678978 -0.664287 -0.660167 -0.622555 -0.582188 -0.578805 -0.562158 -0.552879 -0.534429 -0.522583 -0.496719 -0.485604 -0.467466 -0.449001 -0.440818 -0.436607 -0.419693 -0.416402 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2.619738 2.697071 2.955337 2.772930 2.783559 2.766293 2.831448 2.805837 2.791917 3.050805 2.901086 2.923997 2.745527 2.876811 2.839985 2.874355 2.944098 2.920129 4.002442 5.120411 57.412501 57.408180 57.410371 57.403161 57.407853 57.410518 57.401193 57.404649 57.408179 57.388672 57.388556 57.402003 57.390769 57.403905 57.399099 57.406115 57.393312 57.393508 57.385673 57.380019 80.070741 105.844136 8.987861167773D+02 PT5984.100S 2017-08-28T23:36:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.180809 -0.031351 0.218515 -0.462654 0.481088 0.202792 0.411337 -0.561236 -0.329985 -0.324633 0.002202 0.450422 -0.477130 -0.418848 -0.510454 -0.501084 -0.383651 -0.749628 -0.743580 -0.442168 -0.265226 -0.247011 0.209598 0.248314 0.174153 0.249245 0.173791 0.239387 0.266016 0.245657 0.251477 0.245639 0.242606 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1.39032 1.41875 1.43968 1.45230 1.51461 1.56172 1.68971 22.26433 22.45272 22.48407 22.52108 22.53878 22.56671 22.57084 22.58316 22.61564 22.63219 22.64793 22.64986 22.66150 22.68020 22.69128 22.74946 22.75808 22.77133 22.77555 22.80741 31.56751 41.55307 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 43 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|43 H 1S|2S 1.13254 0.85914 0.97629 0.86970 1.34825 1.05489 0.96154 0.44504 0.21516 0.34772 1.15936 0.83090 0.82578 0.76800 0.89044 0.98419 1.14232 0.04138 0.13270 0.32544 1.17433 0.81369 0.74844 0.49129 0.91936 0.90581 0.78292 -0.08379 -0.16056 0.19959 1.17427 0.81408 0.72547 0.68680 0.83452 0.89311 0.93009 0.06346 0.15443 0.18829 1.17436 0.81380 0.75638 0.45308 0.92463 0.90894 0.76883 -0.06301 -0.36282 0.17117 1.17434 0.81374 0.75074 0.48263 0.90797 0.91387 0.78108 -0.14447 -0.08113 0.19867 1.17436 0.81379 0.74899 0.49016 0.90849 0.90460 0.79239 -0.09836 -0.23698 0.20234 1.17435 0.81382 0.74825 0.61251 0.91682 0.95474 0.74432 0.12346 0.21376 0.21372 1.17435 0.81424 0.73297 0.62798 0.94523 0.84194 0.83689 0.15733 0.06977 0.12515 1.17435 0.81424 0.73317 0.61353 0.83931 0.89126 0.89232 0.12099 0.12317 0.11305 1.17464 0.81368 0.78866 0.36601 0.93211 0.85274 0.66793 0.06677 0.06684 0.18169 1.17435 0.81382 0.75455 0.45275 0.91948 0.90904 0.77911 -0.28496 -0.12512 0.19141 1.17436 0.81394 0.74879 0.57561 0.91794 0.93004 0.76986 0.10115 0.19185 0.24410 1.17437 0.81395 0.74866 0.59120 0.94352 0.90890 0.76342 0.12029 0.07176 0.23954 1.17436 0.81397 0.74960 0.56672 0.91655 0.92985 0.77255 0.11887 0.18864 0.24874 1.17438 0.81395 0.75158 0.57374 0.94618 0.90575 0.75892 0.20740 0.10228 0.23773 1.17436 0.81399 0.75118 0.55386 0.94295 0.90948 0.76621 0.13866 0.08915 0.22829 1.17426 0.81434 0.72736 0.67778 0.90390 0.88036 0.92018 0.19988 0.16352 0.22146 1.17426 0.81435 0.72703 0.67780 0.91316 0.91702 0.87381 0.21736 0.22023 0.14367 1.17438 0.81399 0.75213 0.56147 0.92404 0.92212 0.76692 0.13333 0.14265 0.24184 1.17441 0.81409 0.75391 0.53936 0.91134 0.93131 0.76113 -0.02399 0.15836 0.23868 1.17441 0.81413 0.75427 0.54016 0.93025 0.91373 0.76238 0.10380 0.01989 0.23260 0.50474 0.28441 0.51020 0.25441 0.51303 0.31009 0.51587 0.24594 0.51284 0.31049 0.51755 0.27320 0.51169 0.21682 0.51589 0.24334 0.51845 0.23407 0.51566 0.24366 0.51547 0.24732 0.51807 0.24496 0.51294 0.28815 0.50970 0.28636 0.50779 0.24568 0.50937 0.28174 0.51319 0.28400 0.50823 0.25496 0.51603 0.24311 0.51572 0.25264 0.51581 0.25296 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.210289 -0.100508 0.208923 -0.464515 0.454615 0.202562 0.300222 -0.515738 -0.325837 -0.315404 0.088931 0.415573 -0.467649 -0.375607 -0.479854 -0.471921 -0.368123 -0.683038 -0.678686 -0.432869 -0.258597 -0.245627 0.210850 0.235395 0.176885 0.238187 0.176671 0.209253 0.271487 0.240761 0.247477 0.240682 0.237202 0.236970 0.198908 0.203940 0.246535 0.208883 0.202811 0.236813 0.240855 0.231645 0.231224 0.00000 -4.55171432e-01 1.16009526e+00 4.28755564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1569 2.9487 1.0898 3.3497 -109.2412 -121.9256 -135.0293 7.1750 5.6676 2.9792 12.8242 0.1397 -12.9639 7.1750 5.6676 2.9792 -110.3053 30.7165 -50.8347 -56.5625 24.5997 -14.1921 1.2309 0.9139 -12.0249 -18.7488 -10677.0934 -1869.7728 -535.2273 280.5389 -217.5995 245.6689 5.0308 -348.6559 -66.9992 -2176.0902 -2137.8259 -424.5699 18.3429 -81.4444 65.1523 0 -903.4919211 4.878E-9 1.726E-5 9.5344485,0.1039005,-9.6383489,5.3344292,4.2137129,2.214939 C01 [X(C20H21N1O1)] -0.4551714 1.1600953 0.4287556 @ -0.000006671 -0.000003315 0.000001817 0.000003685 0.000058173 0.000035632 -0.000005352 -0.000023184 -0.000005997 0.000055681 -0.000064546 -0.000041857 -0.000006527 0.000021226 0.000003080 0.000016787 -0.000002622 -0.000002306 0.000003495 0.000029329 0.000006532 -0.000016490 -0.000001672 0.000007880 -0.000006164 0.000046254 -0.000023617 -0.000059379 -0.000047516 0.000017063 -0.000015560 0.000002964 -0.000016978 -0.000004294 0.000014415 0.000001960 -0.000028405 0.000011023 -0.000002725 0.000021315 -0.000044754 -0.000014811 0.000038478 0.000003062 -0.000000327 -0.000023896 -0.000038371 -0.000011360 0.000003547 0.000002317 0.000006627 -0.000009884 0.000004320 -0.000011280 0.000002167 -0.000001260 -0.000000371 0.000001869 0.000004952 0.000005881 -0.000007402 -0.000007880 0.000003686 0.000004508 -0.000014981 0.000001390 -0.000012449 0.000024670 0.000015202 0.000003653 -0.000004129 0.000011811 0.000002514 0.000007659 -0.000001825 0.000023422 0.000000206 0.000015421 0.000006077 0.000011930 0.000004718 0.000005741 0.000008789 -0.000011787 0.000005156 -0.000000838 -0.000000215 0.000005096 -0.000001245 -0.000005843 -0.000012105 0.000014660 -0.000003153 -0.000014213 -0.000002740 -0.000008242 0.000005022 0.000005929 -0.000004674 -0.000000006 -0.000005935 0.000004079 0.000000971 0.000000028 0.000008024 0.000009235 -0.000001034 0.000015958 0.000001359 0.000002691 0.000005496 -0.000000480 0.000003519 -0.000004780 0.000008346 0.000012136 -0.000008452 -0.000002239 -0.000003204 -0.000002096 -0.000001891 -0.000011057 -0.000002248 0.000005543 -0.000005449 0.000007797 -0.000000257 -0.000004522 0.000004890 270.22009999999983 AuxInfo=1/0/N:18,19,9,10,22,21,20,17,16,15,13,14,8,4,12,5,7,6,3,11,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:43O1NC3CC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;;s3s7;s2;s2;s1s4s7;s6;s5;s7s13;s5;s12s15;s6;s9;s10;s12;s17;s20s21;s4;s4;s9;s9;s10;s10;s8;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000116466 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:18,19,9,10,22,21,20,17,16,15,13,14,8,4,12,5,7,6,3,11,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:43O1NC3CC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;;s3s7;s2;s2;s1s4s7;s6;s5;s7s13;s5;s12s15;s6;s9;s10;s12;s17;s20s21;s4;s4;s9;s9;s10;s10;s8;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8308.inp" -scrdir="/scratch/" chk=000116466-Freq.chk nprocshared=12 mem=21GB #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 000116466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000040 0.068396 0.012150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.376069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1618.4439454636 262 612 262 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:18,19,9,10,22,21,20,17,16,15,13,14,8,4,12,5,7,6,3,11,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:43O1NC3CC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;;s3s7;s2;s2;s1s4s7;s6;s5;s7s13;s5;s12s15;s6;s9;s10;s12;s17;s20s21;s4;s4;s9;s9;s10;s10;s8;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.838717 0.000000 4.234909 6.337208 0.000000 2.455902 1.464564 5.081094 0.000000 5.090726 6.683891 1.444734 5.283140 0.000000 5.164788 7.563104 1.467511 6.401930 2.511930 0.000000 2.410461 3.901878 2.478903 2.602803 2.853208 3.833295 0.000000 2.813464 5.029576 1.421659 3.883681 2.457328 2.536387 1.409612 0.000000 3.077136 1.489253 6.835709 2.471236 7.310920 7.959721 4.529471 5.492622 0.000000 4.274993 1.485893 7.493405 2.456353 7.650574 8.791449 5.028435 6.268703 2.486044 0.000000 1.264333 2.533135 3.829703 1.539904 4.358581 5.031511 1.506523 2.497584 3.132859 3.826802 0.000000 6.559029 8.833443 2.508492 7.589300 2.872982 1.443194 4.986828 3.829744 9.273285 9.995661 6.311774 0.000000 4.858834 5.855069 2.482077 4.396681 1.429869 3.818364 2.448465 2.814906 6.593253 6.643987 3.849508 4.302844 0.000000 3.719351 4.459827 2.865354 3.000657 2.463272 4.332524 1.432315 2.450430 5.233096 5.279139 2.583619 5.170234 1.396118 0.000000 6.504543 8.110196 2.500395 6.693521 1.444123 2.880500 4.297322 3.782472 8.735579 9.030214 5.802611 2.464839 2.497712 3.780721 0.000000 7.107088 9.043976 2.873743 7.685052 2.458300 2.499466 5.147224 4.293931 9.588286 10.070985 6.608498 1.446347 3.761466 4.921163 1.382060 0.000000 5.084188 7.762778 2.543109 6.798163 3.839537 1.428226 4.421391 3.011814 8.018463 9.092160 5.300782 2.462690 5.023964 5.263579 4.307352 3.789334 0.000000 3.828609 2.520321 7.942704 3.788429 8.575897 8.938858 5.745704 6.542507 1.539746 3.174717 4.265474 10.317899 7.962430 6.603800 10.013104 10.773129 8.791928 0.000000 4.824798 2.529036 7.716616 3.136618 7.817761 8.997104 5.378473 6.572978 3.822530 1.541275 4.341748 10.150150 6.816297 5.540851 9.143542 10.185248 9.332927 4.306489 0.000000 7.605945 10.047379 3.818101 8.868250 4.302195 2.484657 6.278924 5.019452 10.418314 11.261565 7.515856 1.429286 5.732030 6.572766 3.763685 2.496287 2.825629 11.368510 11.409829 0.000000 6.370167 9.106788 3.824109 8.185060 4.977447 2.466329 5.822899 4.413454 9.308004 10.452234 6.675779 2.836323 6.267427 6.624536 5.138997 4.282666 1.402060 9.996944 10.673165 2.440625 0.000000 7.534131 10.174361 4.331451 9.133262 5.170407 2.864394 6.632245 5.258988 10.440817 11.471344 7.677144 2.460693 6.571897 7.194921 4.925015 3.780503 2.453240 11.233289 11.649898 1.399632 1.424521 0.000000 3.165706 2.166821 5.199244 1.125625 5.207328 6.572928 2.816104 4.149353 2.739806 2.905336 2.158327 7.665538 4.189905 2.858625 6.558059 7.629427 7.100936 4.242426 3.812793 8.986849 8.491999 9.353372 0.000000 3.156007 2.103150 5.175355 1.107188 5.194479 6.542633 2.804235 4.124504 3.410853 2.554076 2.142437 7.638544 4.190312 2.865020 6.546254 7.610530 7.063601 4.601463 2.693914 8.955903 8.452514 9.316875 1.777019 0.000000 3.995517 2.160198 7.388761 2.941752 7.711994 8.572983 5.070787 6.128117 1.120513 2.680995 3.834719 9.821459 6.876279 5.547667 9.096237 10.025149 8.738026 2.194451 4.195475 11.009507 10.042019 11.114315 2.798169 3.837046 0.000000 2.425301 2.103852 6.089092 2.527513 6.679058 7.128225 3.963652 4.752579 1.102189 3.398698 2.653137 8.454678 6.119837 4.832681 8.089070 8.850399 7.125796 2.152076 4.620579 9.549869 8.386672 9.527550 2.723172 3.604477 1.790714 0.000000 4.869338 2.166102 7.671323 2.683968 7.645538 9.042247 5.210603 6.548698 2.941869 1.121603 4.204156 10.163915 6.506256 5.195290 8.970599 10.100606 9.482089 3.882563 2.191514 11.485410 10.868586 11.806416 2.699325 2.727263 2.726069 3.792480 0.000000 4.844802 2.098272 8.395867 3.372533 8.641536 9.644019 5.938548 7.111557 2.535864 1.104519 4.622055 10.897509 7.678275 6.298318 10.040364 11.044618 9.836992 2.721506 2.159967 12.126097 11.168761 12.254331 3.778895 3.620767 2.642380 3.605454 1.780884 0.000000 2.406831 5.045532 2.200757 4.151068 3.466570 2.803521 2.133559 1.094371 5.349920 6.396559 2.621123 4.232540 3.908004 3.420647 4.692833 4.983645 2.719456 6.190926 6.741346 5.207547 4.067883 5.151029 4.569762 4.538703 6.109613 4.533686 6.825045 7.121181 0.000000 5.837012 6.496000 3.468310 5.036977 2.178378 4.687887 3.446068 3.911253 7.284943 7.104850 4.744732 4.919880 1.096402 2.165363 2.705652 4.083105 5.979860 8.709857 7.223868 6.324570 7.154183 7.307395 4.697835 4.707485 7.449953 6.901750 6.823960 8.166461 5.004396 0.000000 4.082741 4.068977 3.959564 2.639133 3.449199 5.426628 2.200978 3.446924 4.941222 4.634452 2.829244 6.232505 2.156556 1.094241 4.652995 5.881937 6.337942 6.373291 4.908824 7.644504 7.707852 8.288520 2.309971 2.342971 5.107766 4.745975 4.383788 5.685544 4.323576 2.485494 0.000000 7.243237 8.553750 3.483043 7.100811 2.190571 3.976615 4.913978 4.645953 9.238984 9.341131 6.407402 3.462837 2.710594 4.103143 1.096192 2.157577 5.403537 10.587932 9.418621 4.651986 6.208287 5.899107 6.862859 6.858453 9.505938 8.668665 9.168895 10.384754 5.629499 2.455075 4.785419 0.000000 8.203568 10.105514 3.970166 8.728687 3.456858 3.480887 6.217511 5.390457 10.658628 11.098966 7.690078 2.190255 4.651679 5.896494 2.156325 1.096530 4.651014 11.860426 11.184797 2.703860 4.896798 4.099625 8.635361 8.617859 11.066632 9.922905 11.091187 12.087831 6.065330 4.787296 6.803931 2.496586 0.000000 4.231932 7.006713 2.785653 6.184544 4.217245 2.190468 4.045258 2.695913 7.192053 8.380328 4.649550 3.461073 5.183158 5.126831 4.974859 4.683302 1.093946 7.855538 8.665554 3.919308 2.153859 3.436148 6.580331 6.540394 7.974610 6.296337 8.851931 9.053025 2.036856 6.224303 6.142563 6.055931 5.621491 0.000000 4.694180 2.830651 8.776986 4.258382 9.323263 9.833058 6.481360 7.383557 2.211332 2.939791 4.996693 11.197938 8.603168 7.215754 10.763543 11.589857 9.737867 1.105578 3.973212 12.286277 10.963633 12.188661 4.719027 4.897478 2.584816 3.095218 3.665128 2.151399 7.095224 9.277670 6.854697 11.278801 12.673041 8.812393 0.000000 4.422749 3.471231 8.450601 4.604849 9.135736 9.371984 6.372983 7.071688 2.185666 4.144871 4.953112 10.751499 8.585538 7.266170 10.552087 11.259091 9.148501 1.106177 5.370419 11.747863 10.295708 11.551686 4.892672 5.517843 2.516499 2.491029 4.703957 3.627341 6.656394 9.347886 7.081012 11.152723 12.339736 8.195601 1.784183 0.000000 3.421430 2.763065 7.652593 3.932560 8.419072 8.545138 5.595675 6.231440 2.171444 3.597259 4.107127 9.958929 7.939362 6.612929 9.855075 10.521447 8.274855 1.102975 4.426291 10.939741 9.427828 10.712242 4.609274 4.674265 3.102906 2.475526 4.486168 3.278397 5.746638 8.768572 6.520849 10.507449 11.617349 7.288503 1.790033 1.796453 0.000000 5.918580 3.475684 8.728751 4.120695 8.737106 10.034343 6.396797 7.626818 4.624237 2.186952 5.409457 11.149319 7.659265 6.427005 10.022548 11.113179 10.412349 4.993972 1.106089 12.429069 11.755344 12.708427 4.644996 3.636005 4.822555 5.522911 2.518560 2.484331 7.833634 7.958399 5.691930 10.219028 12.086601 9.762271 4.453826 6.010208 5.215638 0.000000 4.735065 2.861099 7.052258 2.922529 7.027716 8.362642 4.820646 6.032214 4.307868 2.213599 4.045375 9.431012 5.991087 4.804591 8.295746 9.371525 8.821895 5.040114 1.105754 10.718984 10.169211 11.053862 3.579571 2.130611 4.691674 4.926736 2.573762 3.102233 6.339548 6.335121 4.159354 8.515662 10.337461 8.255074 4.879954 6.100088 5.096300 1.781524 0.000000 4.669186 2.765779 7.811872 3.531514 8.082909 8.986982 5.572834 6.611933 3.983055 2.180043 4.443167 10.197772 7.231996 5.961232 9.428133 10.366328 9.175835 4.153960 1.103509 11.382616 10.463428 11.507967 4.412348 3.184129 4.585068 4.724459 3.107083 2.509633 6.626233 7.752262 5.498191 9.802029 11.386238 8.440915 3.824363 5.253006 4.021961 1.796979 1.786113 0.000000 8.631666 10.996437 4.686970 9.767874 4.917822 3.471259 7.165863 5.974280 11.397611 12.170072 8.468575 2.180437 6.324324 7.307428 4.083891 2.705725 3.922161 12.393968 12.290206 1.096576 3.440057 2.170806 9.833852 9.805062 11.949565 10.540330 12.342915 13.065471 6.247626 6.768343 8.348012 4.785636 2.449027 5.015879 13.301369 12.779269 11.990706 13.284711 11.551042 12.301872 0.000000 6.629434 9.441568 4.706440 8.656741 5.955205 3.454779 6.458202 5.064332 9.550225 10.824539 7.120749 3.931687 7.184073 7.404103 6.210469 5.378029 2.165795 10.086622 11.065043 3.431246 1.095365 2.186291 9.032581 8.989766 10.337064 8.614670 11.321093 11.461682 4.508952 8.118567 8.465610 7.287297 5.974272 2.472530 11.068656 10.325602 9.445880 12.159844 10.644804 10.766363 4.344241 0.000000 8.516313 11.201993 5.426726 10.194437 6.237639 3.959629 7.713627 6.331184 11.432706 12.514555 8.722311 3.455132 7.648278 8.290027 5.894954 4.664776 3.442295 12.169236 12.685726 2.170499 2.188395 1.095275 10.426749 10.388743 12.120464 10.502332 12.872582 13.276412 6.161399 8.354705 9.383522 6.817108 4.797154 4.333092 13.137664 12.452889 11.615008 13.748549 12.101818 12.507444 2.508288 2.516457 0.000000 C20H21NO 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 0 270.22009999999983 AuxInfo=1/0/N:18,19,9,10,22,21,20,17,16,15,13,14,8,4,12,5,7,6,3,11,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:43O1NC3CC3C3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;;s3s7;s2;s2;s1s4s7;s6;s5;s7s13;s5;s12s15;s6;s9;s10;s12;s17;s20s21;s4;s4;s9;s9;s10;s10;s8;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6525909 0.1151855 0.1019066 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= 15225 NPrTT= 77553 LenC2= 12576 LenP2D= 39269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.67D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 251 251 251 251 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -903.126013383049 -903.250129105258 -0.124115722209 -903.346808649730 -0.096679544471 -900.756904385044 2.589904264686 -903.164872217782 -2.407967832738 -903.461103183480 -0.296230965698 -903.486636762644 -0.025533579164 -903.491472962746 -0.004836200101 -903.491988003892 -0.000515041146 -903.492016784313 -0.000028780421 -903.492019050044 -0.000002265731 -903.492005313011 0.000013737033 -903.492005775061 -0.000000462050 -903.492005630311 0.000000144750 -903.492005850180 -0.000000219869 -903.492005859197 -0.000000009018 -903.492005860028 -0.000000000830 -903.492005860246 -0.000000000218 -903.492005860259 -0.000000000013 -903.492005860 19 8.987856207783e+02 -5.336657712085e+03 1.915936139983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602847143. IVT= 229720 IEndB= 229720 NGot= 2818572288 MDV= 2224820738 LenX= 2224820738 LenY= 2224751653 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630147. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.14D+03 2.19D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.63D+02 4.32D+00. 129 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.10D+00 8.10D-02. 129 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 3.94D-04 1.52D-03. 82 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 7.26D-08 2.01D-05. 11 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 7.95D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.76D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 611 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.597 -19.407 251.243 -6.329 13.402 120.939 703.107 -34.731 554.195 -15.571 51.594 192.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3384.800S 2017-08-28T23:42:38.000+02:00 -18.75017 -13.98381 -9.98567 -9.92944 -9.92884 -9.92847 -9.92674 -9.92466 -9.92285 -9.91993 -9.91740 -9.91708 -9.91633 -9.91561 -9.91387 -9.91348 -9.91324 -9.91295 -9.91142 -9.90752 -9.88078 -9.87039 -0.94597 -0.83367 -0.81148 -0.78094 -0.74514 -0.71406 -0.70155 -0.68047 -0.67898 -0.66429 -0.66017 -0.62255 -0.58219 -0.57881 -0.56217 -0.55288 -0.53443 -0.52259 -0.49672 -0.48561 -0.46747 -0.44901 -0.44082 -0.43661 -0.41969 -0.41640 -0.40021 -0.39803 -0.39051 -0.38803 -0.38338 -0.38232 -0.37808 -0.36838 -0.36583 -0.36076 -0.35042 -0.33687 -0.33199 -0.32959 -0.32437 -0.32226 -0.31454 -0.30756 -0.30409 -0.30036 -0.29322 -0.29066 -0.28595 -0.27963 -0.26506 -0.24435 -0.21318 -0.20297 -0.19955 -0.15632 -0.09961 -0.07217 -0.06055 -0.02116 -0.00947 0.03476 0.07579 0.08544 0.08800 0.09239 0.09537 0.09954 0.10340 0.10948 0.12172 0.12337 0.12498 0.12785 0.13234 0.13635 0.14439 0.14597 0.14994 0.15508 0.15939 0.16928 0.17585 0.18688 0.19041 0.19335 0.19422 0.19699 0.20088 0.20505 0.20782 0.21066 0.21589 0.21762 0.22659 0.22994 0.23971 0.24378 0.25001 0.25323 0.26017 0.26712 0.27364 0.27894 0.28469 0.28790 0.29582 0.29828 0.30191 0.31349 0.31527 0.31663 0.32159 0.32270 0.32976 0.33574 0.33892 0.34317 0.35339 0.35713 0.35986 0.36251 0.36529 0.37136 0.37292 0.37363 0.38453 0.38890 0.39302 0.40225 0.40458 0.40672 0.40918 0.41511 0.41858 0.42141 0.42278 0.44339 0.44802 0.45668 0.46109 0.46683 0.46989 0.48504 0.49344 0.50047 0.50294 0.50843 0.52059 0.54025 0.54290 0.55651 0.56456 0.58504 0.59162 0.60607 0.60968 0.61455 0.62278 0.63418 0.65511 0.66184 0.69027 0.69781 0.71854 0.74347 0.76144 0.77515 0.78606 0.80599 0.81346 0.84968 0.86290 0.87585 0.88342 0.89388 0.90226 0.91950 0.93045 0.93670 0.95303 0.96923 0.98103 0.98781 0.99566 1.00505 1.00716 1.01899 1.02823 1.05080 1.05919 1.06731 1.07902 1.08760 1.10426 1.11048 1.12276 1.13546 1.13774 1.15859 1.16458 1.18748 1.19979 1.21065 1.21960 1.24078 1.24609 1.27692 1.30139 1.33326 1.37723 1.39030 1.41874 1.43966 1.45231 1.51463 1.56170 1.68970 22.26432 22.45271 22.48406 22.52108 22.53877 22.56671 22.57083 22.58315 22.61563 22.63219 22.64793 22.64986 22.66150 22.68018 22.69126 22.74945 22.75807 22.77132 22.77553 22.80739 31.56751 41.55306 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.210286 -0.100454 0.208926 -0.464575 0.454674 0.202407 0.300300 -0.515806 -0.325820 -0.315518 0.088929 0.415498 -0.467685 -0.375621 -0.479867 -0.471857 -0.368073 -0.683065 -0.678632 -0.432822 -0.258562 -0.245605 0.210855 0.235404 0.176879 0.238195 0.176695 0.209283 0.271475 0.240765 0.247474 0.240696 0.237206 0.237006 0.198906 0.203947 0.246536 0.208875 0.202810 0.236809 0.240828 0.231651 0.231220 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 O N C C C C C C C C C C C C C C C C C C C C -0.210286 -0.100454 0.208926 -0.018316 0.454674 0.202407 0.300300 -0.244331 0.089255 0.070460 0.088929 0.415498 -0.226920 -0.128146 -0.239172 -0.234651 -0.131067 -0.033676 -0.030138 -0.191994 -0.026911 -0.014385 0.00000 -4.82251103e-01 -1.17404546e+00 -3.55471114e-01 3.94596617e+02 -1.94071466e+01 2.51242902e+02 -6.32905689e+00 1.34020016e+01 1.20938842e+02 -3.9623 -0.0004 0.0001 0.0004 3.5381 11.2005 20.5391 34.4550 44.7713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2216 34.3233 44.6981 69.3621 78.4855 87.3882 90.2026 109.8942 152.8823 154.7676 177.3009 204.5833 237.7813 244.3088 260.8852 274.2136 285.3714 301.9691 356.6292 396.9573 401.6367 425.1525 428.7492 430.7109 459.3920 491.0581 500.7019 524.1507 535.2050 565.9460 593.1764 622.4563 635.4227 708.8717 711.0451 731.6696 749.7579 760.2995 777.4948 797.6377 802.8941 805.1565 812.6076 853.0605 862.6333 870.2367 890.3791 908.2668 945.8706 959.1668 968.8683 971.5543 984.7418 990.3307 995.5014 1011.0992 1038.1127 1040.3343 1074.9975 1084.8297 1092.0795 1102.3947 1108.4541 1156.1472 1158.3132 1170.8637 1178.5245 1190.9195 1222.7122 1231.7653 1236.5581 1253.0138 1257.9417 1279.0734 1288.3777 1299.8189 1310.6197 1344.9673 1370.3943 1375.4436 1385.8335 1386.7921 1388.0156 1400.8698 1413.7414 1426.1629 1435.8050 1447.0772 1452.5884 1464.0943 1464.6337 1469.7777 1478.8837 1483.9632 1491.6728 1509.3852 1519.4658 1564.2869 1587.3334 1610.1007 1626.6753 1628.9838 2789.7928 2837.6707 2855.3719 2982.2374 2983.0350 3016.1395 3039.1202 3059.9675 3072.0951 3080.2598 3094.7023 3100.7209 3119.7873 3123.3774 3126.4701 3136.5182 3144.7956 3150.2500 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